ZINC01529603 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.9517 1.2060 -0.6156 C 0 0 0 0 0 0 2.9852 2.1025 -0.9477 C 0 0 0 0 0 0 2.8410 3.4893 -0.7138 C 0 0 0 0 0 0 1.6350 3.9594 -0.1372 C 0 0 0 0 0 0 0.6034 3.0597 0.1961 C 0 0 0 0 0 0 0.7556 1.6753 -0.0281 C 0 0 0 0 0 0 -0.3610 0.7289 0.3223 C 0 0 0 0 0 0 -1.5291 1.1209 0.3402 O 0 0 0 0 0 0 0.0293 -0.4946 0.6748 N 0 0 0 0 0 0 -0.7495 -1.5809 1.2385 C 0 0 1 0 0 0 -1.6798 -1.2013 1.6633 H 0 0 0 0 0 0 -1.0585 -2.6523 0.1616 C 0 0 0 0 0 0 -1.9604 -2.1602 -0.9959 C 0 0 0 0 0 0 -2.2770 -3.2464 -2.0255 C 0 0 0 0 0 0 -1.3151 -3.7853 -2.6174 O 0 0 0 0 0 0 0.1254 -2.0986 2.3950 C 0 0 0 0 0 0 1.3681 -1.9328 2.2825 O 0 0 0 0 0 0 3.9063 4.3853 -1.0399 N 0 0 0 0 0 0 5.2925 3.9919 -0.7288 C 0 0 0 0 0 0 6.0630 3.4601 -1.9295 C 0 0 0 0 0 0 6.4963 2.1833 -2.0386 C 0 0 0 0 0 0 7.2011 1.7406 -3.1548 N 0 0 0 0 0 0 7.4405 2.6525 -4.1729 C 0 0 0 0 0 0 7.0312 3.9405 -4.0718 C 0 0 0 0 0 0 7.2892 4.8651 -5.1751 C 0 0 0 0 0 0 6.9764 6.0555 -5.1838 O 0 0 0 0 0 0 7.9235 4.3075 -6.2304 N 0 0 0 0 0 0 8.1005 4.9266 -6.9996 H 0 0 0 0 0 0 8.3181 2.9654 -6.2796 C 0 0 0 0 0 0 8.1031 2.1547 -5.2946 N 0 0 0 0 0 0 8.9433 2.6027 -7.4504 N 0 0 0 0 0 0 6.3561 4.3767 -2.9399 N 0 0 0 0 0 0 3.6537 5.5700 -1.6397 C 0 0 0 0 0 0 4.5163 6.4031 -1.9343 O 0 0 0 0 0 0 2.0781 0.1504 -0.8166 H 0 0 0 0 0 0 3.8797 1.7050 -1.4003 H 0 0 0 0 0 0 1.4872 5.0080 0.0734 H 0 0 0 0 0 0 -0.3140 3.4243 0.6365 H 0 0 0 0 0 0 1.0081 -0.6814 0.8723 H 0 0 0 0 0 0 -0.1249 -3.0418 -0.2466 H 0 0 0 0 0 0 -1.5435 -3.5015 0.6442 H 0 0 0 0 0 0 -2.8952 -1.7687 -0.5962 H 0 0 0 0 0 0 -1.4802 -1.3409 -1.5277 H 0 0 0 0 0 0 5.8359 4.8424 -0.3134 H 0 0 0 0 0 0 5.2941 3.2434 0.0651 H 0 0 0 0 0 0 6.3124 1.4251 -1.2897 H 0 0 0 0 0 0 7.4486 0.7688 -3.2674 H 0 0 0 0 0 0 9.0791 3.1898 -8.2564 H 0 0 0 0 0 0 9.2361 1.6480 -7.5985 H 0 0 0 0 0 0 6.0169 5.3354 -2.8996 H 0 0 0 0 0 0 2.5811 5.7044 -1.8490 H 0 0 0 0 0 0 -3.4835 -3.5006 -2.2412 O 0 5 0 0 0 0 -0.4432 -2.5805 3.3978 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 18 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 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 32 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 33 34 2 0 0 0 33 51 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC01529603 > 10_S_9_16_12_11 > -15.0812 > 0.000147041 > 1 > 10_S_9_16_12_11 $$$$ ZINC01529603 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.7050 3.6972 -1.8600 C 0 0 0 0 0 0 2.7813 4.5705 -1.6055 C 0 0 0 0 0 0 3.4754 4.4926 -0.3766 C 0 0 0 0 0 0 3.0302 3.6041 0.6264 C 0 0 0 0 0 0 1.9638 2.7252 0.3624 C 0 0 0 0 0 0 1.3305 2.7349 -0.8992 C 0 0 0 0 0 0 0.2932 1.7030 -1.2233 C 0 0 0 0 0 0 -0.7575 2.0094 -1.7915 O 0 0 0 0 0 0 0.6580 0.4615 -0.9009 N 0 0 0 0 0 0 -0.2011 -0.7069 -0.8157 C 0 0 1 0 0 0 -0.9537 -0.6964 -1.6047 H 0 0 0 0 0 0 0.6890 -1.9734 -0.9046 C 0 0 0 0 0 0 1.3916 -2.2120 -2.2678 C 0 0 0 0 0 0 2.7211 -1.4897 -2.4972 C 0 0 0 0 0 0 3.3222 -0.9461 -1.5442 O 0 0 0 0 0 0 -0.9008 -0.7109 0.5608 C 0 0 0 0 0 0 -0.3085 -0.1729 1.5277 O 0 0 0 0 0 0 4.7124 5.1721 -0.2105 N 0 0 0 0 0 0 5.9472 4.3675 -0.1079 C 0 0 0 0 0 0 5.9042 3.1707 -1.0489 C 0 0 0 0 0 0 5.4409 1.9518 -0.6931 C 0 0 0 0 0 0 5.2058 0.9588 -1.6364 N 0 0 0 0 0 0 5.3379 1.2773 -2.9862 C 0 0 0 0 0 0 5.8701 2.4750 -3.3327 C 0 0 0 0 0 0 5.9712 2.8621 -4.7487 C 0 0 0 0 0 0 6.4837 3.9405 -5.0688 O 0 0 0 0 0 0 5.4438 1.9798 -5.7057 N 0 0 0 0 0 0 4.2753 -0.3594 -3.7000 H 0 0 0 0 0 0 4.9138 0.8673 -5.2947 C 0 0 0 0 0 0 4.8846 0.4461 -3.9843 N 0 0 0 0 0 0 4.3087 -0.0046 -6.1579 N 0 0 0 0 0 0 6.2466 3.4066 -2.3777 N 0 0 0 0 0 0 4.7297 6.5133 -0.0963 C 0 0 0 0 0 0 5.7399 7.1905 0.1089 O 0 0 0 0 0 0 1.2128 3.7031 -2.8219 H 0 0 0 0 0 0 3.1231 5.2267 -2.3920 H 0 0 0 0 0 0 3.5540 3.5261 1.5672 H 0 0 0 0 0 0 1.6584 1.9987 1.1062 H 0 0 0 0 0 0 1.5758 0.3254 -0.5042 H 0 0 0 0 0 0 1.4247 -1.9678 -0.0983 H 0 0 0 0 0 0 0.0559 -2.8379 -0.7028 H 0 0 0 0 0 0 1.6085 -3.2744 -2.3662 H 0 0 0 0 0 0 0.7131 -1.9610 -3.0823 H 0 0 0 0 0 0 6.8312 4.9612 -0.3465 H 0 0 0 0 0 0 6.0714 4.0230 0.9190 H 0 0 0 0 0 0 5.0872 1.7070 0.2979 H 0 0 0 0 0 0 4.5405 0.1875 -1.4169 H 0 0 0 0 0 0 4.0832 0.2493 -7.1018 H 0 0 0 0 0 0 3.7484 -0.7621 -5.7730 H 0 0 0 0 0 0 6.5056 4.3101 -2.7474 H 0 0 0 0 0 0 3.7181 6.9379 -0.1974 H 0 0 0 0 0 0 3.1804 -1.4906 -3.6632 O 0 5 0 0 0 0 -2.0085 -1.2883 0.6358 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 18 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 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 32 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 32 1 0 0 0 24 25 1 0 0 0 25 27 1 0 0 0 25 26 2 0 0 0 27 29 2 0 0 0 28 30 1 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 33 34 2 0 0 0 33 51 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC01529603 > 10_S_9_16_12_11 > -65.7327 > 0.000145093 > 1 > 10_S_9_16_12_11 $$$$ ZINC01529603 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.6627 1.6468 0.6573 C 0 0 0 0 0 0 3.8330 2.4273 0.6817 C 0 0 0 0 0 0 3.7919 3.8066 0.3622 C 0 0 0 0 0 0 2.5348 4.3905 0.0568 C 0 0 0 0 0 0 1.3618 3.6124 0.0566 C 0 0 0 0 0 0 1.4237 2.2320 0.3260 C 0 0 0 0 0 0 0.1896 1.3904 0.2096 C 0 0 0 0 0 0 -0.8943 1.7854 0.6472 O 0 0 0 0 0 0 0.3735 0.2794 -0.4983 N 0 0 0 0 0 0 -0.6287 -0.6911 -0.8998 C 0 0 1 0 0 0 -1.6057 -0.2174 -1.0008 H 0 0 0 0 0 0 -0.1682 -1.2929 -2.2527 C 0 0 0 0 0 0 -0.0518 -0.2828 -3.4310 C 0 0 0 0 0 0 1.1937 0.6101 -3.4429 C 0 0 0 0 0 0 1.1072 1.7248 -4.0062 O 0 0 0 0 0 0 -0.7225 -1.8258 0.1417 C 0 0 0 0 0 0 0.2859 -2.0839 0.8414 O 0 0 0 0 0 0 5.0072 4.5701 0.2928 N 0 0 0 0 0 0 6.2939 3.9087 -0.0219 C 0 0 0 0 0 0 6.3143 2.9815 -1.2357 C 0 0 0 0 0 0 7.2497 2.0197 -1.3953 C 0 0 0 0 0 0 7.2081 1.1505 -2.4809 N 0 0 0 0 0 0 6.2045 1.2170 -3.3823 C 0 0 0 0 0 0 5.2266 2.2197 -3.2295 C 0 0 0 0 0 0 4.2063 2.2257 -4.1988 C 0 0 0 0 0 0 3.2057 3.1460 -4.1213 O 0 0 0 0 0 0 4.2684 1.4095 -5.2696 N 0 0 0 0 0 0 2.3801 2.6168 -4.0701 H 0 0 0 0 0 0 5.2176 0.4980 -5.2519 C 0 0 0 0 0 0 6.2169 0.3424 -4.3985 N 0 0 0 0 0 0 5.1873 -0.3856 -6.2833 N 0 0 0 0 0 0 5.2989 3.0839 -2.1882 N 0 0 0 0 0 0 5.0290 5.8538 0.7213 C 0 0 0 0 0 0 6.0364 6.5591 0.8275 O 0 0 0 0 0 0 2.7158 0.5845 0.8568 H 0 0 0 0 0 0 4.7651 1.9311 0.9030 H 0 0 0 0 0 0 2.4475 5.4273 -0.2297 H 0 0 0 0 0 0 0.4129 4.0531 -0.2138 H 0 0 0 0 0 0 1.2957 0.1060 -0.8787 H 0 0 0 0 0 0 0.7821 -1.8130 -2.1184 H 0 0 0 0 0 0 -0.8811 -2.0672 -2.5359 H 0 0 0 0 0 0 -0.0374 -0.8345 -4.3692 H 0 0 0 0 0 0 -0.9364 0.3525 -3.4594 H 0 0 0 0 0 0 7.0932 4.6305 -0.1963 H 0 0 0 0 0 0 6.5997 3.3422 0.8580 H 0 0 0 0 0 0 8.0533 1.8424 -0.6965 H 0 0 0 0 0 0 7.8401 0.3768 -2.5758 H 0 0 0 0 0 0 4.2579 -0.4366 -6.6694 H 0 0 0 0 0 0 5.5909 -1.2697 -6.0323 H 0 0 0 0 0 0 4.4628 3.6350 -2.0342 H 0 0 0 0 0 0 4.0293 6.2053 1.0165 H 0 0 0 0 0 0 2.2463 0.1952 -2.9130 O 0 5 0 0 0 0 -1.8054 -2.4518 0.2014 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 18 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 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 32 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 32 1 0 0 0 24 25 1 0 0 0 25 27 2 0 0 0 25 26 1 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 29 31 1 0 0 0 29 30 2 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 33 34 2 0 0 0 33 51 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC01529603 > 10_S_9_16_12_11 > -130.628 > 8.18011e-05 > 1 > 10_S_9_16_12_11 $$$$ ZINC01532997 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 0.7320 -2.1859 0.5478 C 0 0 0 0 0 0 1.0183 -0.9210 -0.2666 C 0 0 0 0 0 0 2.0542 -0.9250 -0.9309 O 0 0 0 0 0 0 0.1223 0.1100 -0.2595 N 0 0 0 0 0 0 -1.3048 -0.1692 0.0318 C 0 0 0 0 0 0 -2.1673 -0.4904 -1.2216 C 0 0 2 0 0 0 -2.1679 0.3854 -1.8693 H 0 0 0 0 0 0 -3.6436 -0.7393 -0.8205 C 0 0 0 0 0 0 -4.4858 -1.1643 -2.0162 C 0 0 0 0 0 0 -5.9412 -0.9646 -2.0132 C 0 0 0 0 0 0 -6.5967 -0.5534 -1.0562 O 0 0 0 0 0 0 -6.5590 -1.2861 -3.1710 N 0 0 0 0 0 0 -7.5508 -1.1325 -3.1855 H 0 0 0 0 0 0 -5.8958 -1.8119 -4.2820 C 0 0 0 0 0 0 -4.6215 -2.0322 -4.2679 N 0 0 0 0 0 0 -3.9058 -1.6908 -3.1209 C 0 0 0 0 0 0 -2.5457 -1.9076 -3.2173 N 0 0 0 0 0 0 -1.6400 -1.6458 -2.1084 C 0 0 0 0 0 0 -6.7119 -2.0695 -5.3593 N 0 0 0 0 0 0 0.5158 1.4798 -0.5289 C 0 0 0 0 0 0 -0.4382 2.4500 -0.9361 C 0 0 0 0 0 0 -0.0754 3.7924 -1.1572 C 0 0 0 0 0 0 1.2541 4.2195 -0.9614 C 0 0 0 0 0 0 2.2155 3.2709 -0.5629 C 0 0 0 0 0 0 1.8518 1.9283 -0.3391 C 0 0 0 0 0 0 1.6549 5.6503 -1.1995 C 0 0 0 0 0 0 2.8014 5.9286 -1.5550 O 0 0 0 0 0 0 0.7130 6.5496 -0.9190 N 0 0 0 0 0 0 0.8198 7.9951 -0.8471 C 0 0 1 0 0 0 1.8651 8.2985 -0.7750 H 0 0 0 0 0 0 0.1604 8.6539 -2.0857 C 0 0 0 0 0 0 0.8533 8.3307 -3.4311 C 0 0 0 0 0 0 0.2008 9.0194 -4.6312 C 0 0 0 0 0 0 0.9141 9.7923 -5.3099 O 0 0 0 0 0 0 0.1258 8.3518 0.4804 C 0 0 0 0 0 0 -0.7714 7.5649 0.8800 O 0 0 0 0 0 0 -0.0788 -2.7686 0.1165 H 0 0 0 0 0 0 1.6180 -2.8205 0.5724 H 0 0 0 0 0 0 0.4852 -1.9299 1.5780 H 0 0 0 0 0 0 -1.4308 -0.9651 0.7628 H 0 0 0 0 0 0 -1.7294 0.6919 0.5494 H 0 0 0 0 0 0 -3.7164 -1.5209 -0.0645 H 0 0 0 0 0 0 -4.0650 0.1680 -0.3849 H 0 0 0 0 0 0 -2.1486 -2.1454 -4.1154 H 0 0 0 0 0 0 -0.6556 -1.4065 -2.5130 H 0 0 0 0 0 0 -1.5459 -2.5633 -1.5291 H 0 0 0 0 0 0 -6.3197 -2.4024 -6.2277 H 0 0 0 0 0 0 -7.6845 -1.8206 -5.4339 H 0 0 0 0 0 0 -1.4768 2.2116 -1.0860 H 0 0 0 0 0 0 -0.8276 4.5015 -1.4764 H 0 0 0 0 0 0 3.2391 3.5862 -0.4179 H 0 0 0 0 0 0 2.6316 1.2603 -0.0075 H 0 0 0 0 0 0 -0.1135 6.2717 -0.3987 H 0 0 0 0 0 0 -0.8899 8.3640 -2.1402 H 0 0 0 0 0 0 0.1586 9.7355 -1.9456 H 0 0 0 0 0 0 1.9031 8.6187 -3.3858 H 0 0 0 0 0 0 0.8312 7.2589 -3.6201 H 0 0 0 0 0 0 -0.9923 8.7393 -4.8844 O 0 5 0 0 0 0 0.5343 9.3492 1.1128 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 35 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC01532997 > 6_R_5_18_8_7 > 29_S_28_35_31_30 > 14.9396 > 9.79671e-05 > 1 > 6_R_5_18_8_7 > 29_S_28_35_31_30 $$$$ ZINC01533750 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.8755 4.5612 -1.7635 H 0 0 0 0 0 0 -1.0664 5.5362 -1.5034 N 0 0 0 0 0 0 -1.0559 5.6245 -0.2533 C 0 0 0 0 0 0 -0.7433 4.6641 0.9115 C 0 0 1 0 0 0 0.2111 4.1389 0.8690 H 0 0 0 0 0 0 -0.6821 5.9962 1.7615 C 0 0 0 0 0 0 -0.4844 6.3537 2.9275 O 0 0 0 0 0 0 -0.9993 6.8332 0.5429 C 0 0 0 0 0 0 -1.0532 8.0516 0.3517 O 0 0 0 0 0 0 -1.9001 3.7044 1.2444 C 0 0 0 0 0 0 -2.2345 2.6648 0.4350 C 0 0 0 0 0 0 -3.3061 1.8842 0.8417 N 0 0 0 0 0 0 -4.4246 2.2836 1.6839 C 0 0 2 0 0 0 -5.1045 2.9668 1.1709 H 0 0 0 0 0 0 -3.7557 2.9043 2.9145 C 0 0 0 0 0 0 -2.6996 3.9797 2.5408 C 0 0 0 0 0 0 -4.8928 0.8206 1.6434 C 0 0 2 0 0 0 -5.0274 0.3702 2.6274 H 0 0 0 0 0 0 -3.5559 0.5350 0.9476 C 0 0 0 0 0 0 -2.9331 -0.4574 0.6368 O 0 0 0 0 0 0 -5.9791 0.6271 0.6985 N 0 0 0 0 0 0 -7.0015 -0.2247 0.8225 C 0 0 0 0 0 0 -7.2843 -0.7491 1.9030 O 0 0 0 0 0 0 -7.7348 -0.5330 -0.5065 C 0 0 0 0 0 0 -8.9460 -0.9360 -0.6327 N 0 0 0 0 0 0 -9.6843 -0.9874 0.5596 O 0 0 0 0 0 0 -10.9782 -1.4715 0.2526 C 0 0 0 0 0 0 -6.9057 -0.4242 -1.7551 C 0 0 0 0 0 0 -7.0270 -1.3531 -2.7677 C 0 0 0 0 0 0 -5.9275 -1.0543 -4.0895 S 0 0 0 0 0 0 -5.3504 0.3600 -3.2287 C 0 0 0 0 0 0 -5.9801 0.5815 -2.0811 N 0 0 0 0 0 0 -4.3343 1.1485 -3.7051 N 0 0 0 0 0 0 -1.6721 2.2934 -0.9914 C 0 0 0 0 0 0 -2.4620 1.7056 -1.7635 O 0 0 0 0 0 0 -3.2561 2.1245 3.4917 H 0 0 0 0 0 0 -4.5026 3.3319 3.5835 H 0 0 0 0 0 0 -2.0124 4.0995 3.3792 H 0 0 0 0 0 0 -3.2157 4.9316 2.4126 H 0 0 0 0 0 0 -5.7747 0.9525 -0.2461 H 0 0 0 0 0 0 -11.4930 -0.8126 -0.4484 H 0 0 0 0 0 0 -10.9357 -2.4754 -0.1727 H 0 0 0 0 0 0 -11.5727 -1.5200 1.1649 H 0 0 0 0 0 0 -7.6826 -2.2091 -2.7933 H 0 0 0 0 0 0 -3.7465 0.7193 -4.3978 H 0 0 0 0 0 0 -3.7161 1.4960 -2.9465 H 0 0 0 0 0 0 -0.5515 2.7630 -1.2854 O 0 5 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 45 1 0 0 0 33 46 1 0 0 0 34 35 2 0 0 0 34 47 1 0 0 0 M CHG 1 47 -1 M END > ZINC01533750 > 4_S_6_3_10_5 > 13_R_12_17_15_14 > 17_R_21_19_13_18 > 61.7291 > 0.00015228 > 1 > 4_S_6_3_10_5 > 13_R_12_17_15_14 > 17_R_21_19_13_18 $$$$ ZINC01535501 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.0585 6.2856 2.4609 C 0 0 0 0 0 0 5.0059 5.8943 1.3057 C 0 0 0 0 0 0 4.9216 5.3835 -0.0745 C 0 0 0 0 0 0 4.7429 3.9307 -0.1070 N 0 0 0 0 0 0 6.0079 3.1975 -0.2156 C 0 0 0 0 0 0 6.4813 2.8630 -1.6270 C 0 0 0 0 0 0 5.6689 3.0818 -2.7639 C 0 0 0 0 0 0 6.1311 2.7414 -4.0498 C 0 0 0 0 0 0 7.4137 2.1833 -4.2119 C 0 0 0 0 0 0 8.2347 1.9694 -3.0850 C 0 0 0 0 0 0 7.7673 2.3074 -1.7968 C 0 0 0 0 0 0 9.5909 1.3758 -3.2953 C 0 0 0 0 0 0 10.3842 1.1927 -2.3737 O 0 0 0 0 0 0 9.8839 1.0660 -4.5659 N 0 0 0 0 0 0 10.7701 0.6468 -4.7920 H 0 0 0 0 0 0 9.0002 1.3159 -5.6522 N 0 0 0 0 0 0 7.8630 1.8351 -5.5095 N 0 0 0 0 0 0 3.5224 3.3173 -0.0939 C 0 0 0 0 0 0 2.3473 4.0300 0.2504 C 0 0 0 0 0 0 1.0874 3.3999 0.2567 C 0 0 0 0 0 0 0.9628 2.0358 -0.0750 C 0 0 0 0 0 0 2.1251 1.3174 -0.4305 C 0 0 0 0 0 0 3.3848 1.9483 -0.4334 C 0 0 0 0 0 0 -0.3949 1.3855 -0.0898 C 0 0 0 0 0 0 -1.4078 2.0636 -0.2704 O 0 0 0 0 0 0 -0.4013 0.0810 0.1785 N 0 0 0 0 0 0 -1.5298 -0.8013 0.4118 C 0 0 1 0 0 0 -2.4110 -0.2220 0.6909 H 0 0 0 0 0 0 -1.8375 -1.6514 -0.8478 C 0 0 0 0 0 0 -2.3054 -0.8357 -2.0772 C 0 0 0 0 0 0 -2.6572 -1.7020 -3.2883 C 0 0 0 0 0 0 -1.7730 -2.4668 -3.7345 O 0 0 0 0 0 0 -1.1042 -1.6313 1.6366 C 0 0 0 0 0 0 0.1321 -1.7918 1.8094 O 0 0 0 0 0 0 5.0864 6.6016 3.4785 H 0 0 0 0 0 0 5.8357 5.6680 -0.5973 H 0 0 0 0 0 0 4.1070 5.8897 -0.5933 H 0 0 0 0 0 0 6.7973 3.7684 0.2752 H 0 0 0 0 0 0 5.9394 2.2717 0.3575 H 0 0 0 0 0 0 4.6773 3.4979 -2.6569 H 0 0 0 0 0 0 5.4917 2.9004 -4.9062 H 0 0 0 0 0 0 8.3961 2.1313 -0.9354 H 0 0 0 0 0 0 2.3829 5.0710 0.5264 H 0 0 0 0 0 0 0.2032 3.9625 0.5195 H 0 0 0 0 0 0 2.0535 0.2754 -0.7109 H 0 0 0 0 0 0 4.2351 1.3517 -0.7238 H 0 0 0 0 0 0 0.4286 -0.3720 0.5501 H 0 0 0 0 0 0 -0.9597 -2.2408 -1.1161 H 0 0 0 0 0 0 -2.6115 -2.3775 -0.5966 H 0 0 0 0 0 0 -3.1728 -0.2322 -1.8119 H 0 0 0 0 0 0 -1.5264 -0.1430 -2.3902 H 0 0 0 0 0 0 -3.7978 -1.5610 -3.7843 O 0 5 0 0 0 0 -1.9928 -2.0304 2.4192 O 0 5 0 0 0 0 1 2 3 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 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 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 33 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 33 34 2 0 0 0 33 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC01535501 > 27_S_26_33_29_28 > 9.36674 > 0.000109146 > 1 > 27_S_26_33_29_28 $$$$ ZINC01535501 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.0222 5.8618 3.3822 C 0 0 0 0 0 0 5.2378 5.6704 2.1960 C 0 0 0 0 0 0 5.4655 5.3976 0.7665 C 0 0 0 0 0 0 5.1637 4.0048 0.4345 N 0 0 0 0 0 0 6.2705 3.2156 -0.1084 C 0 0 0 0 0 0 6.1216 2.9251 -1.5922 C 0 0 0 0 0 0 6.3128 3.9587 -2.5302 C 0 0 0 0 0 0 6.1582 3.7041 -3.9068 C 0 0 0 0 0 0 5.8117 2.4183 -4.3714 C 0 0 0 0 0 0 5.6104 1.3874 -3.4242 C 0 0 0 0 0 0 5.7586 1.6371 -2.0418 C 0 0 0 0 0 0 5.2699 0.1217 -3.9452 C 0 0 0 0 0 0 5.1099 -0.9517 -3.1207 O 0 0 0 0 0 0 5.1688 -0.0739 -5.2781 N 0 0 0 0 0 0 4.1585 -1.2000 -3.0691 H 0 0 0 0 0 0 5.3677 0.9456 -6.1200 N 0 0 0 0 0 0 5.6856 2.1729 -5.6946 N 0 0 0 0 0 0 3.9022 3.4996 0.4046 C 0 0 0 0 0 0 2.8067 4.2743 -0.0428 C 0 0 0 0 0 0 1.5239 3.7014 -0.1610 C 0 0 0 0 0 0 1.3090 2.3466 0.1703 C 0 0 0 0 0 0 2.3859 1.5959 0.6890 C 0 0 0 0 0 0 3.6680 2.1619 0.7930 C 0 0 0 0 0 0 -0.0407 1.7163 -0.0461 C 0 0 0 0 0 0 -1.0575 2.4146 -0.0885 O 0 0 0 0 0 0 -0.0050 0.4100 -0.3168 N 0 0 0 0 0 0 -1.1200 -0.4719 -0.6237 C 0 0 1 0 0 0 -1.7245 -0.0160 -1.4079 H 0 0 0 0 0 0 -0.5336 -1.8191 -1.1198 C 0 0 0 0 0 0 0.3894 -1.7444 -2.3713 C 0 0 0 0 0 0 1.8714 -1.4367 -2.1237 C 0 0 0 0 0 0 2.2430 -1.0813 -0.9865 O 0 0 0 0 0 0 -2.0277 -0.7223 0.6010 C 0 0 0 0 0 0 -1.5091 -0.7376 1.7422 O 0 0 0 0 0 0 4.8048 5.9945 4.4171 H 0 0 0 0 0 0 6.5036 5.6460 0.5469 H 0 0 0 0 0 0 4.8562 6.0836 0.1797 H 0 0 0 0 0 0 7.2233 3.7214 0.0472 H 0 0 0 0 0 0 6.3602 2.2750 0.4351 H 0 0 0 0 0 0 6.5634 4.9514 -2.1890 H 0 0 0 0 0 0 6.3025 4.5020 -4.6187 H 0 0 0 0 0 0 5.5715 0.8397 -1.3352 H 0 0 0 0 0 0 2.9381 5.2974 -0.3521 H 0 0 0 0 0 0 0.7021 4.2873 -0.5451 H 0 0 0 0 0 0 2.2461 0.5593 0.9653 H 0 0 0 0 0 0 4.4646 1.5337 1.1571 H 0 0 0 0 0 0 0.9048 -0.0564 -0.3410 H 0 0 0 0 0 0 0.0014 -2.3030 -0.3004 H 0 0 0 0 0 0 -1.3681 -2.4824 -1.3466 H 0 0 0 0 0 0 0.3634 -2.7079 -2.8780 H 0 0 0 0 0 0 -0.0001 -1.0154 -3.0805 H 0 0 0 0 0 0 2.6498 -1.5510 -3.0967 O 0 5 0 0 0 0 -3.2376 -0.9510 0.3691 O 0 5 0 0 0 0 1 2 3 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 42 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 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 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 33 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 33 34 2 0 0 0 33 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC01535501 > 27_S_26_33_29_28 > -14.7826 > 0.000114028 > 1 > 27_S_26_33_29_28 $$$$ ZINC01537431 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -3.4603 1.0816 2.6311 C 0 0 0 0 0 0 -3.2660 1.8627 1.3445 C 0 0 0 0 0 0 -2.4704 3.0300 1.3751 C 0 0 0 0 0 0 -2.3535 3.8517 0.2370 C 0 0 0 0 0 0 -2.9470 3.4311 -0.9762 C 0 0 0 0 0 0 -3.6433 2.2112 -1.0383 C 0 0 0 0 0 0 -3.9122 1.4794 0.1405 C 0 0 0 0 0 0 -4.9629 0.3619 0.1251 C 0 0 0 0 0 0 -6.0974 0.4905 -0.8087 N 0 0 0 0 0 0 -6.5176 -0.7752 -1.3993 C 0 0 0 0 0 0 -6.5987 1.6833 -1.2449 C 0 0 0 0 0 0 -6.9982 1.8520 -2.5888 C 0 0 0 0 0 0 -7.2964 3.1333 -3.0696 C 0 0 0 0 0 0 -7.1839 4.2390 -2.2029 C 0 0 0 0 0 0 -6.9121 4.0795 -0.8853 N 0 0 0 0 0 0 -6.6266 2.8452 -0.4310 C 0 0 0 0 0 0 -7.3032 5.6341 -2.7688 C 0 0 0 0 0 0 -7.8341 5.8254 -3.8670 O 0 0 0 0 0 0 -6.6944 6.5811 -2.0543 N 0 0 0 0 0 0 -6.2206 7.8676 -2.5430 C 0 0 1 0 0 0 -6.2509 7.9019 -3.6333 H 0 0 0 0 0 0 -7.0685 9.0314 -1.9694 C 0 0 0 0 0 0 -8.5535 9.0066 -2.4066 C 0 0 0 0 0 0 -9.3419 10.2536 -1.9987 C 0 0 0 0 0 0 -8.8704 11.3715 -2.3051 O 0 0 0 0 0 0 -4.7481 7.8990 -2.1123 C 0 0 0 0 0 0 -4.5148 7.8395 -0.8850 O 0 0 0 0 0 0 -2.9534 4.3841 -2.1392 C 0 0 0 0 0 0 -3.3770 4.0420 -3.2458 O 0 0 0 0 0 0 -2.5057 5.6143 -1.8553 N 0 0 0 0 0 0 -2.7800 6.3802 -2.4802 H 0 0 0 0 0 0 -1.8904 5.9328 -0.6432 C 0 0 0 0 0 0 -1.7336 5.1083 0.3525 N 0 0 0 0 0 0 -1.3746 7.3548 -0.5985 C 0 0 0 0 0 0 -4.4488 1.2813 3.0454 H 0 0 0 0 0 0 -3.3604 0.0109 2.4540 H 0 0 0 0 0 0 -2.7188 1.3655 3.3781 H 0 0 0 0 0 0 -2.0202 3.3565 2.3008 H 0 0 0 0 0 0 -4.1102 1.9323 -1.9713 H 0 0 0 0 0 0 -4.4274 -0.5679 -0.0713 H 0 0 0 0 0 0 -5.3944 0.2605 1.1203 H 0 0 0 0 0 0 -7.5664 -0.7399 -1.6974 H 0 0 0 0 0 0 -5.9154 -1.0031 -2.2799 H 0 0 0 0 0 0 -6.4092 -1.5964 -0.6898 H 0 0 0 0 0 0 -6.9982 1.0247 -3.2814 H 0 0 0 0 0 0 -7.5222 3.2955 -4.1133 H 0 0 0 0 0 0 -6.3470 2.7937 0.6111 H 0 0 0 0 0 0 -6.2311 6.2825 -1.2051 H 0 0 0 0 0 0 -7.0129 9.0315 -0.8803 H 0 0 0 0 0 0 -6.6203 9.9741 -2.2859 H 0 0 0 0 0 0 -8.6172 8.9217 -3.4904 H 0 0 0 0 0 0 -9.0498 8.1284 -1.9953 H 0 0 0 0 0 0 -1.9121 7.9109 0.1700 H 0 0 0 0 0 0 -0.3111 7.3691 -0.3675 H 0 0 0 0 0 0 -1.5365 7.8707 -1.5461 H 0 0 0 0 0 0 -10.4371 10.0749 -1.4193 O 0 5 0 0 0 0 -3.8560 7.7752 -2.9845 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 33 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC01537431 > 20_S_19_26_22_21 > -25.1103 > 4.59246e-05 > 1 > 20_S_19_26_22_21 $$$$ ZINC01537433 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.6084 2.4374 2.6381 C 0 0 0 0 0 0 -3.4207 2.8313 1.1846 C 0 0 0 0 0 0 -2.5379 3.8905 0.8789 C 0 0 0 0 0 0 -2.3987 4.3541 -0.4436 C 0 0 0 0 0 0 -3.0839 3.6824 -1.4834 C 0 0 0 0 0 0 -3.9077 2.5795 -1.1920 C 0 0 0 0 0 0 -4.1538 2.1995 0.1470 C 0 0 0 0 0 0 -5.2643 1.1930 0.4682 C 0 0 0 0 0 0 -6.4029 1.1138 -0.4585 N 0 0 0 0 0 0 -6.6318 -0.1541 -1.1373 C 0 0 0 0 0 0 -6.9439 2.2843 -1.0299 C 0 0 0 0 0 0 -7.4356 2.4455 -2.3064 C 0 0 0 0 0 0 -7.7218 3.7639 -2.6518 N 0 0 0 0 0 0 -7.4181 4.6238 -1.6713 C 0 0 0 0 0 0 -6.9466 3.8174 -0.1772 S 0 0 0 0 0 0 -7.4025 6.1142 -1.7428 C 0 0 0 0 0 0 -7.1665 6.8032 -0.7473 O 0 0 0 0 0 0 -7.6214 6.5952 -2.9682 N 0 0 0 0 0 0 -7.5948 7.9779 -3.4219 C 0 0 1 0 0 0 -7.6425 8.6510 -2.5647 H 0 0 0 0 0 0 -6.2941 8.2589 -4.2236 C 0 0 0 0 0 0 -4.9810 7.9870 -3.4502 C 0 0 0 0 0 0 -3.7188 8.2768 -4.2629 C 0 0 0 0 0 0 -3.2981 9.4525 -4.2888 O 0 0 0 0 0 0 -8.8771 8.1831 -4.2469 C 0 0 0 0 0 0 -9.3027 7.1919 -4.8902 O 0 0 0 0 0 0 -3.0025 4.2455 -2.8753 C 0 0 0 0 0 0 -3.4890 3.6448 -3.8350 O 0 0 0 0 0 0 -2.3910 5.4356 -2.9621 N 0 0 0 0 0 0 -2.5252 5.9914 -3.8210 H 0 0 0 0 0 0 -1.7068 6.0133 -1.8914 C 0 0 0 0 0 0 -1.6414 5.5120 -0.6924 N 0 0 0 0 0 0 -0.9992 7.2990 -2.2601 C 0 0 0 0 0 0 -4.5620 2.8154 3.0079 H 0 0 0 0 0 0 -3.5897 1.3538 2.7523 H 0 0 0 0 0 0 -2.8170 2.8517 3.2630 H 0 0 0 0 0 0 -2.0152 4.4071 1.6700 H 0 0 0 0 0 0 -4.4475 2.1091 -2.0007 H 0 0 0 0 0 0 -4.7965 0.2132 0.5659 H 0 0 0 0 0 0 -5.6846 1.4269 1.4458 H 0 0 0 0 0 0 -7.6721 -0.2454 -1.4522 H 0 0 0 0 0 0 -5.9949 -0.2324 -2.0197 H 0 0 0 0 0 0 -6.4111 -0.9960 -0.4807 H 0 0 0 0 0 0 -7.5477 1.6886 -3.0676 H 0 0 0 0 0 0 -7.9795 5.9761 -3.6863 H 0 0 0 0 0 0 -6.2978 7.6613 -5.1362 H 0 0 0 0 0 0 -6.3026 9.2988 -4.5528 H 0 0 0 0 0 0 -4.9538 8.5911 -2.5442 H 0 0 0 0 0 0 -4.9407 6.9470 -3.1308 H 0 0 0 0 0 0 -0.9127 7.4164 -3.3412 H 0 0 0 0 0 0 -1.5598 8.1527 -1.8781 H 0 0 0 0 0 0 0.0027 7.3187 -1.8346 H 0 0 0 0 0 0 -3.1122 7.2959 -4.7558 O 0 5 0 0 0 0 -9.4457 9.2951 -4.1872 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 32 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC01537433 > 19_S_18_25_21_20 > -4.77203 > 5.20708e-05 > 1 > 19_S_18_25_21_20 $$$$ ZINC01537591 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 2.8723 -3.7242 -2.4389 C 0 0 0 0 0 0 2.2712 -2.9812 -1.2602 C 0 0 0 0 0 0 0.9708 -2.4447 -1.3910 C 0 0 0 0 0 0 0.3331 -1.8194 -0.3018 C 0 0 0 0 0 0 1.0437 -1.6561 0.9103 C 0 0 0 0 0 0 2.3616 -2.1374 1.0273 C 0 0 0 0 0 0 2.9589 -2.8699 -0.0242 C 0 0 0 0 0 0 4.2745 -3.6168 0.2309 C 0 0 0 0 0 0 4.4429 -4.2082 1.5727 N 0 0 0 0 0 0 5.7424 -3.9309 2.1870 C 0 0 0 0 0 0 5.8038 -2.5741 2.7636 C 0 0 0 0 0 0 5.7870 -1.4493 3.2376 C 0 0 0 0 0 0 3.3963 -4.7558 2.2600 C 0 0 0 0 0 0 2.3320 -5.3807 1.5687 C 0 0 0 0 0 0 1.1353 -5.7059 2.2317 C 0 0 0 0 0 0 0.9848 -5.4425 3.6110 C 0 0 0 0 0 0 2.0944 -4.9596 4.3402 C 0 0 0 0 0 0 3.2851 -4.6235 3.6655 C 0 0 0 0 0 0 2.0251 -4.7415 5.6771 F 0 0 0 0 0 0 -0.3632 -5.6065 4.2491 C 0 0 0 0 0 0 -0.5179 -6.1640 5.3367 O 0 0 0 0 0 0 -1.3386 -5.0492 3.5311 N 0 0 0 0 0 0 -2.7712 -5.2474 3.6456 C 0 0 1 0 0 0 -3.0569 -5.7180 4.5872 H 0 0 0 0 0 0 -3.4623 -3.8760 3.4431 C 0 0 0 0 0 0 -3.3365 -2.9380 4.6622 C 0 0 0 0 0 0 -3.6784 -1.5133 4.3444 C 0 0 0 0 0 0 -4.7668 0.2338 3.8866 N 0 0 0 0 0 0 -3.4671 0.5446 3.9265 N 0 0 0 0 0 0 -2.7519 -0.5514 4.2051 N 0 0 0 0 0 0 -3.1275 -6.1671 2.4649 C 0 0 0 0 0 0 -2.4228 -6.0627 1.4295 O 0 0 0 0 0 0 0.3264 -1.0478 2.0843 C 0 0 0 0 0 0 0.9201 -0.8011 3.1358 O 0 0 0 0 0 0 -0.9813 -0.8175 1.8904 N 0 0 0 0 0 0 -1.5469 -0.5243 2.6925 H 0 0 0 0 0 0 -1.6048 -1.0036 0.6556 C 0 0 0 0 0 0 -1.0119 -1.4286 -0.4218 N 0 0 0 0 0 0 -3.0665 -0.6222 0.6773 C 0 0 0 0 0 0 3.9026 -3.4125 -2.6087 H 0 0 0 0 0 0 2.8522 -4.7986 -2.2547 H 0 0 0 0 0 0 2.3109 -3.5300 -3.3531 H 0 0 0 0 0 0 0.4213 -2.5702 -2.3123 H 0 0 0 0 0 0 2.8682 -2.0430 1.9771 H 0 0 0 0 0 0 4.3820 -4.4322 -0.4827 H 0 0 0 0 0 0 5.0843 -2.9191 0.0152 H 0 0 0 0 0 0 5.9577 -4.6550 2.9737 H 0 0 0 0 0 0 6.5379 -4.0257 1.4474 H 0 0 0 0 0 0 5.7138 -0.4689 3.6510 H 0 0 0 0 0 0 2.3757 -5.5278 0.5004 H 0 0 0 0 0 0 0.3014 -6.0984 1.6623 H 0 0 0 0 0 0 4.0696 -4.1725 4.2497 H 0 0 0 0 0 0 -1.1059 -4.8291 2.5717 H 0 0 0 0 0 0 -3.0393 -3.3885 2.5637 H 0 0 0 0 0 0 -4.5210 -4.0153 3.2197 H 0 0 0 0 0 0 -3.9635 -3.3208 5.4664 H 0 0 0 0 0 0 -2.3181 -2.9981 5.0465 H 0 0 0 0 0 0 -3.4769 -0.5983 -0.3312 H 0 0 0 0 0 0 -3.6364 -1.3446 1.2632 H 0 0 0 0 0 0 -3.2037 0.3604 1.1282 H 0 0 0 0 0 0 -4.9295 -1.0706 4.1512 N 0 5 0 0 0 0 -4.0622 -6.9803 2.6209 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 38 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 3 0 0 0 12 49 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 31 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 30 2 0 0 0 27 61 1 0 0 0 28 29 2 0 0 0 28 61 1 0 0 0 29 30 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 58 1 0 0 0 39 59 1 0 0 0 39 60 1 0 0 0 M CHG 2 61 -1 62 -1 M END > ZINC01537591 > 23_S_22_31_25_24 > -34.1493 > 5.58378e-05 > 1 > 23_S_22_31_25_24 $$$$ ZINC01537593 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -9.0494 3.4947 1.9572 C 0 0 0 0 0 0 -8.8469 2.0229 1.6807 C 0 0 0 0 0 0 -7.8840 1.4434 2.5078 N 0 0 0 0 0 0 -7.3456 2.0390 3.1434 H 0 0 0 0 0 0 -7.5791 0.1382 2.4632 C 0 0 0 0 0 0 -6.8007 -0.4122 3.2417 O 0 0 0 0 0 0 -8.2652 -0.6367 1.3727 C 0 0 0 0 0 0 -7.9161 -1.9739 1.0994 C 0 0 0 0 0 0 -8.4943 -2.6481 0.0049 C 0 0 0 0 0 0 -9.4799 -2.0012 -0.7691 C 0 0 0 0 0 0 -9.8515 -0.6723 -0.4790 C 0 0 0 0 0 0 -9.2282 0.0293 0.5740 C 0 0 0 0 0 0 -9.5334 1.3872 0.7758 N 0 0 0 0 0 0 -7.9479 -4.0035 -0.4178 C 0 0 0 0 0 0 -6.9796 -3.9131 -1.5166 N 0 0 0 0 0 0 -7.3189 -4.6254 -2.7438 C 0 0 0 0 0 0 -6.9512 -6.0476 -2.6481 C 0 0 0 0 0 0 -6.6306 -7.2208 -2.5412 C 0 0 0 0 0 0 -6.0666 -2.9139 -1.4982 C 0 0 0 0 0 0 -6.1396 -1.8610 -2.4351 C 0 0 0 0 0 0 -5.3257 -0.7217 -2.2866 C 0 0 0 0 0 0 -4.4249 -0.6177 -1.2049 C 0 0 0 0 0 0 -4.2867 -1.7135 -0.3210 C 0 0 0 0 0 0 -5.1093 -2.8487 -0.4633 C 0 0 0 0 0 0 -3.6618 0.6616 -0.9943 C 0 0 0 0 0 0 -3.4435 1.4262 -1.9362 O 0 0 0 0 0 0 -3.3687 0.9370 0.2765 N 0 0 0 0 0 0 -2.5765 2.0471 0.7813 C 0 0 1 0 0 0 -2.3474 2.7735 0.0004 H 0 0 0 0 0 0 -3.3335 2.7139 1.9596 C 0 0 0 0 0 0 -4.7283 3.2508 1.5694 C 0 0 0 0 0 0 -5.4487 3.9408 2.6886 C 0 0 0 0 0 0 -6.4338 5.4300 3.8107 N 0 0 0 0 0 0 -6.5829 4.2596 4.4396 N 0 0 0 0 0 0 -5.9761 3.2932 3.7404 N 0 0 0 0 0 0 -1.2749 1.4054 1.2892 C 0 0 0 0 0 0 -1.3556 0.2343 1.7375 O 0 0 0 0 0 0 -10.0614 3.8008 1.6963 H 0 0 0 0 0 0 -8.8887 3.7236 3.0106 H 0 0 0 0 0 0 -8.3427 4.0864 1.3744 H 0 0 0 0 0 0 -7.1372 -2.4462 1.6812 H 0 0 0 0 0 0 -9.9091 -2.5043 -1.6216 H 0 0 0 0 0 0 -10.5776 -0.1696 -1.1001 H 0 0 0 0 0 0 -8.7843 -4.6483 -0.6894 H 0 0 0 0 0 0 -7.4640 -4.4773 0.4373 H 0 0 0 0 0 0 -8.3858 -4.5457 -2.9548 H 0 0 0 0 0 0 -6.7859 -4.2083 -3.5990 H 0 0 0 0 0 0 -6.3309 -8.2375 -2.4304 H 0 0 0 0 0 0 -6.8765 -1.8787 -3.2224 H 0 0 0 0 0 0 -5.4322 0.1074 -2.9710 H 0 0 0 0 0 0 -3.5838 -1.6692 0.5005 H 0 0 0 0 0 0 -5.0358 -3.6454 0.2610 H 0 0 0 0 0 0 -3.3780 0.1768 0.9417 H 0 0 0 0 0 0 -3.4406 2.0069 2.7842 H 0 0 0 0 0 0 -2.7314 3.5359 2.3482 H 0 0 0 0 0 0 -4.6084 3.9204 0.7180 H 0 0 0 0 0 0 -5.3357 2.4278 1.1957 H 0 0 0 0 0 0 -5.7157 5.2552 2.6925 N 0 5 0 0 0 0 -0.2199 2.0662 1.1852 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 3 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 36 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 35 2 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC01537593 > 28_S_27_36_30_29 > -41.7526 > 0.000100391 > 1 > 28_S_27_36_30_29 $$$$ ZINC01537593 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -13.6634 0.8059 3.3850 C 0 0 0 0 0 0 -12.7052 -0.2782 2.9480 C 0 0 0 0 0 0 -12.7938 -1.4780 3.4386 N 0 0 0 0 0 0 -11.7258 1.0967 1.6921 H 0 0 0 0 0 0 -11.8620 -2.4319 3.0025 C 0 0 0 0 0 0 -11.8640 -3.5955 3.4046 O 0 0 0 0 0 0 -10.8131 -2.0082 1.9889 C 0 0 0 0 0 0 -9.8227 -2.8981 1.5176 C 0 0 0 0 0 0 -8.8667 -2.4696 0.5707 C 0 0 0 0 0 0 -8.9183 -1.1401 0.0893 C 0 0 0 0 0 0 -9.8911 -0.2409 0.5636 C 0 0 0 0 0 0 -10.8319 -0.6768 1.5153 C 0 0 0 0 0 0 -11.7711 0.1415 2.0139 N 0 0 0 0 0 0 -7.7934 -3.4545 0.1136 C 0 0 0 0 0 0 -7.0317 -3.0833 -1.0837 N 0 0 0 0 0 0 -7.6177 -3.6147 -2.3163 C 0 0 0 0 0 0 -6.9831 -4.8821 -2.7205 C 0 0 0 0 0 0 -6.4288 -5.9234 -3.0348 C 0 0 0 0 0 0 -5.9466 -2.2524 -1.0589 C 0 0 0 0 0 0 -5.1606 -2.0352 -2.2178 C 0 0 0 0 0 0 -4.0721 -1.1410 -2.2048 C 0 0 0 0 0 0 -3.7298 -0.4391 -1.0315 C 0 0 0 0 0 0 -4.4980 -0.6563 0.1333 C 0 0 0 0 0 0 -5.5817 -1.5557 0.1202 C 0 0 0 0 0 0 -2.6063 0.5634 -1.0540 C 0 0 0 0 0 0 -2.2392 1.0680 -2.1163 O 0 0 0 0 0 0 -2.0326 0.8096 0.1221 N 0 0 0 0 0 0 -0.8708 1.6248 0.4269 C 0 0 1 0 0 0 -0.2207 1.6934 -0.4465 H 0 0 0 0 0 0 -1.2836 3.0459 0.8881 C 0 0 0 0 0 0 -1.9182 3.9174 -0.2167 C 0 0 0 0 0 0 -2.3135 5.2817 0.2620 C 0 0 0 0 0 0 -2.2481 7.3396 0.7176 N 0 0 0 0 0 0 -3.4530 6.8676 1.0587 N 0 0 0 0 0 0 -3.5199 5.5572 0.7840 N 0 0 0 0 0 0 -0.1254 0.8137 1.4975 C 0 0 0 0 0 0 -0.8257 0.0543 2.2156 O 0 0 0 0 0 0 -14.2232 1.1891 2.5318 H 0 0 0 0 0 0 -14.3775 0.4174 4.1122 H 0 0 0 0 0 0 -13.1210 1.6288 3.8513 H 0 0 0 0 0 0 -9.7890 -3.9121 1.8885 H 0 0 0 0 0 0 -8.1985 -0.7898 -0.6359 H 0 0 0 0 0 0 -9.8920 0.7744 0.1945 H 0 0 0 0 0 0 -8.2723 -4.4208 -0.0514 H 0 0 0 0 0 0 -7.1051 -3.6282 0.9417 H 0 0 0 0 0 0 -8.6853 -3.7980 -2.1871 H 0 0 0 0 0 0 -7.5348 -2.8966 -3.1324 H 0 0 0 0 0 0 -5.9200 -6.8233 -3.2946 H 0 0 0 0 0 0 -5.3736 -2.5425 -3.1442 H 0 0 0 0 0 0 -3.4980 -0.9786 -3.1057 H 0 0 0 0 0 0 -4.2713 -0.1196 1.0444 H 0 0 0 0 0 0 -6.1415 -1.6634 1.0356 H 0 0 0 0 0 0 -2.2145 0.2160 0.9278 H 0 0 0 0 0 0 -1.9695 2.9735 1.7327 H 0 0 0 0 0 0 -0.4008 3.5619 1.2678 H 0 0 0 0 0 0 -1.2192 3.9878 -1.0494 H 0 0 0 0 0 0 -2.7884 3.4033 -0.6206 H 0 0 0 0 0 0 -1.4999 6.3484 0.2122 N 0 5 0 0 0 0 1.1195 0.8985 1.5401 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 13 1 0 0 0 2 3 2 0 0 0 3 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 3 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 36 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 35 2 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC01537593 > 28_S_27_36_30_29 > -22.4425 > 7.87903e-05 > 1 > 28_S_27_36_30_29 $$$$ ZINC01537594 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.8620 -2.1146 1.5214 C 0 0 0 0 0 0 3.4221 -1.9061 1.0931 C 0 0 0 0 0 0 2.6708 -0.8764 1.7028 C 0 0 0 0 0 0 1.3001 -0.7162 1.4174 C 0 0 0 0 0 0 0.6986 -1.5479 0.4435 C 0 0 0 0 0 0 1.4581 -2.5344 -0.2130 C 0 0 0 0 0 0 2.8008 -2.7665 0.1522 C 0 0 0 0 0 0 3.4789 -4.0362 -0.3620 C 0 0 0 0 0 0 3.5102 -5.1358 0.6142 N 0 0 0 0 0 0 4.7901 -5.8133 0.7656 C 0 0 0 0 0 0 2.5156 -5.2768 1.5262 C 0 0 0 0 0 0 1.1727 -5.3524 1.1035 C 0 0 0 0 0 0 0.1248 -5.2589 2.0368 C 0 0 0 0 0 0 0.3960 -5.1287 3.4192 C 0 0 0 0 0 0 1.7447 -5.1645 3.8527 C 0 0 0 0 0 0 2.7905 -5.2436 2.9100 C 0 0 0 0 0 0 2.0736 -5.0909 5.1667 F 0 0 0 0 0 0 -0.7306 -4.8241 4.3708 C 0 0 0 0 0 0 -0.5618 -4.0993 5.3518 O 0 0 0 0 0 0 -1.9143 -5.3453 4.0434 N 0 0 0 0 0 0 -3.2102 -5.1155 4.6598 C 0 0 1 0 0 0 -3.0811 -4.8400 5.7075 H 0 0 0 0 0 0 -3.9928 -3.9987 3.9158 C 0 0 0 0 0 0 -3.2975 -2.6189 3.9003 C 0 0 0 0 0 0 -4.0831 -1.5535 3.1965 C 0 0 0 0 0 0 -5.2285 0.1814 2.8398 N 0 0 0 0 0 0 -4.8655 -0.3344 1.6608 N 0 0 0 0 0 0 -4.1363 -1.4390 1.8593 N 0 0 0 0 0 0 -3.9025 -6.4849 4.6183 C 0 0 0 0 0 0 -3.5599 -7.2586 3.6881 O 0 0 0 0 0 0 -0.7818 -1.4247 0.2117 C 0 0 0 0 0 0 -1.3395 -2.0600 -0.6844 O 0 0 0 0 0 0 -1.4193 -0.6016 1.0572 N 0 0 0 0 0 0 -2.4415 -0.6281 1.0705 H 0 0 0 0 0 0 -0.7452 0.2016 1.9789 C 0 0 0 0 0 0 0.5445 0.2142 2.1527 N 0 0 0 0 0 0 -1.6679 1.1083 2.7603 C 0 0 0 0 0 0 4.9393 -3.0119 2.1347 H 0 0 0 0 0 0 5.5147 -2.2213 0.6560 H 0 0 0 0 0 0 5.2235 -1.2724 2.1114 H 0 0 0 0 0 0 3.1236 -0.2472 2.4547 H 0 0 0 0 0 0 0.9632 -3.1937 -0.9111 H 0 0 0 0 0 0 2.9523 -4.3838 -1.2516 H 0 0 0 0 0 0 4.4874 -3.7877 -0.6921 H 0 0 0 0 0 0 5.4928 -5.1930 1.3221 H 0 0 0 0 0 0 4.6672 -6.7561 1.3006 H 0 0 0 0 0 0 5.2246 -6.0386 -0.2087 H 0 0 0 0 0 0 0.9318 -5.3933 0.0521 H 0 0 0 0 0 0 -0.8929 -5.2193 1.6730 H 0 0 0 0 0 0 3.8065 -5.1950 3.2662 H 0 0 0 0 0 0 -1.9974 -6.1116 3.3819 H 0 0 0 0 0 0 -4.1857 -4.3124 2.8892 H 0 0 0 0 0 0 -4.9734 -3.8910 4.3807 H 0 0 0 0 0 0 -3.0841 -2.3289 4.9290 H 0 0 0 0 0 0 -2.3225 -2.7148 3.4263 H 0 0 0 0 0 0 -1.8814 0.6712 3.7362 H 0 0 0 0 0 0 -1.2108 2.0856 2.9073 H 0 0 0 0 0 0 -2.6174 1.2533 2.2450 H 0 0 0 0 0 0 -4.7415 -0.5742 3.8344 N 0 5 0 0 0 0 -4.7102 -6.7641 5.5286 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 36 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 50 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 29 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 28 2 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 59 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 56 1 0 0 0 37 57 1 0 0 0 37 58 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC01537594 > 21_S_20_29_23_22 > -28.7309 > 0.000103808 > 1 > 21_S_20_29_23_22 $$$$ ZINC01537815 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.2365 2.1586 -0.1216 C 0 0 0 0 0 0 2.3755 1.3357 -0.0299 C 0 0 0 0 0 0 2.2461 -0.0687 -0.0777 C 0 0 0 0 0 0 0.9587 -0.6398 -0.1492 C 0 0 0 0 0 0 -0.1813 0.1846 -0.2247 C 0 0 0 0 0 0 -0.0548 1.5907 -0.2199 C 0 0 0 0 0 0 -1.2751 2.4560 -0.3929 C 0 0 0 0 0 0 -2.2881 2.0023 -0.9298 O 0 0 0 0 0 0 -1.1850 3.6837 0.1155 N 0 0 0 0 0 0 -2.1547 4.7642 0.0916 C 0 0 2 0 0 0 -3.1653 4.3703 -0.0230 H 0 0 0 0 0 0 -1.8254 5.7393 -1.0677 C 0 0 0 0 0 0 -2.2777 5.2413 -2.4635 C 0 0 0 0 0 0 -1.4148 5.7127 -3.6325 C 0 0 0 0 0 0 -1.9893 5.9615 -4.7155 O 0 0 0 0 0 0 -2.0646 5.4070 1.4863 C 0 0 0 0 0 0 -0.9759 5.2835 2.1025 O 0 0 0 0 0 0 3.3210 -0.8782 -0.0684 N 0 0 0 0 0 0 4.7906 -0.7386 -0.9702 S 0 0 0 0 0 0 5.4169 0.5289 -0.5705 O 0 0 0 0 0 0 5.4763 -2.0202 -0.7390 O 0 0 0 0 0 0 4.2732 -0.6585 -2.6912 C 0 0 0 0 0 0 4.6695 -1.6783 -3.5747 C 0 0 0 0 0 0 4.2447 -1.6381 -4.9147 C 0 0 0 0 0 0 3.4157 -0.5887 -5.3649 C 0 0 0 0 0 0 3.0178 0.4593 -4.4903 C 0 0 0 0 0 0 3.4675 0.4010 -3.1464 C 0 0 0 0 0 0 2.0621 1.4911 -5.0085 C 0 0 0 0 0 0 1.3515 1.2637 -6.1456 C 0 0 0 0 0 0 0.4449 2.1980 -6.6532 N 0 0 0 0 0 0 0.2392 3.2947 -5.9990 C 0 0 0 0 0 0 0.9472 3.5881 -4.8373 N 0 0 0 0 0 0 0.7049 4.4456 -4.3161 H 0 0 0 0 0 0 1.9166 2.7993 -4.3263 C 0 0 0 0 0 0 2.6136 3.1929 -3.3902 O 0 0 0 0 0 0 -0.6584 4.2607 -6.3765 N 0 0 0 0 0 0 1.5136 -0.0194 -6.9383 C 0 0 0 0 0 0 2.9309 -0.5928 -6.8053 C 0 0 0 0 0 0 1.3649 3.2327 -0.1447 H 0 0 0 0 0 0 3.3465 1.8048 0.0353 H 0 0 0 0 0 0 0.8286 -1.7106 -0.1799 H 0 0 0 0 0 0 -1.1637 -0.2567 -0.3126 H 0 0 0 0 0 0 -0.4331 3.9301 0.7501 H 0 0 0 0 0 0 -2.3116 6.6962 -0.8769 H 0 0 0 0 0 0 -0.7559 5.9550 -1.0559 H 0 0 0 0 0 0 -2.2462 4.1548 -2.5027 H 0 0 0 0 0 0 -3.3160 5.5190 -2.6397 H 0 0 0 0 0 0 3.1227 -1.8350 0.1617 H 0 0 0 0 0 0 5.2923 -2.4855 -3.2192 H 0 0 0 0 0 0 4.5434 -2.4246 -5.5917 H 0 0 0 0 0 0 3.1833 1.1487 -2.4285 H 0 0 0 0 0 0 -0.9873 4.9893 -5.7094 H 0 0 0 0 0 0 -1.3602 4.1150 -7.0763 H 0 0 0 0 0 0 0.7889 -0.7330 -6.5452 H 0 0 0 0 0 0 1.2623 0.1448 -7.9866 H 0 0 0 0 0 0 2.9638 -1.6007 -7.2191 H 0 0 0 0 0 0 3.6233 0.0140 -7.3898 H 0 0 0 0 0 0 -0.1702 5.6852 -3.5241 O 0 5 0 0 0 0 -3.0840 5.9723 1.9376 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 58 1 0 0 0 16 17 2 0 0 0 16 59 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 38 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 51 1 0 0 0 28 34 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 37 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 36 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 2 0 0 0 36 52 1 0 0 0 36 53 1 0 0 0 37 38 1 0 0 0 37 54 1 0 0 0 37 55 1 0 0 0 38 56 1 0 0 0 38 57 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC01537815 > 10_R_9_16_12_11 > -58.3614 > 3.21077e-05 > 1 > 10_R_9_16_12_11 $$$$ ZINC01544934 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 12.4884 8.0237 3.8575 C 0 0 0 0 0 0 11.5902 7.5676 4.8417 C 0 0 0 0 0 0 10.7182 6.4986 4.5590 C 0 0 0 0 0 0 10.7390 5.8847 3.2887 C 0 0 0 0 0 0 11.6436 6.3412 2.3062 C 0 0 0 0 0 0 12.5157 7.4097 2.5904 C 0 0 0 0 0 0 9.7583 4.7669 2.9654 C 0 0 0 0 0 0 8.4273 5.2335 2.5851 N 0 0 0 0 0 0 7.3313 4.4015 2.4176 C 0 0 0 0 0 0 6.2330 5.1340 2.0324 C 0 0 0 0 0 0 6.6540 6.4975 1.9484 C 0 0 0 0 0 0 7.9711 6.5068 2.2861 C 0 0 0 0 0 0 8.6644 7.7034 2.2976 N 0 0 0 0 0 0 8.0317 8.8848 1.9718 C 0 0 0 0 0 0 6.7861 8.9710 1.6343 N 0 0 0 0 0 0 6.0029 7.8020 1.5909 C 0 0 0 0 0 0 4.8162 7.8229 1.2731 O 0 0 0 0 0 0 8.8147 10.0090 2.0243 N 0 0 0 0 0 0 4.8636 4.5686 1.7473 C 0 0 0 0 0 0 4.6306 4.3427 0.2479 C 0 0 0 0 0 0 3.3980 3.4984 -0.0085 C 0 0 0 0 0 0 2.1191 4.0897 -0.0603 C 0 0 0 0 0 0 0.9788 3.2873 -0.2721 C 0 0 0 0 0 0 1.1012 1.8880 -0.4242 C 0 0 0 0 0 0 2.3891 1.3057 -0.3908 C 0 0 0 0 0 0 3.5285 2.1047 -0.1790 C 0 0 0 0 0 0 -0.1220 1.0415 -0.6552 C 0 0 0 0 0 0 -1.1234 1.5187 -1.1920 O 0 0 0 0 0 0 -0.0442 -0.1988 -0.1737 N 0 0 0 0 0 0 -1.0756 -1.2153 -0.0758 C 0 0 1 0 0 0 -2.0644 -0.7627 -0.1613 H 0 0 0 0 0 0 -0.8901 -2.2941 -1.1740 C 0 0 0 0 0 0 -1.0598 -1.7788 -2.6233 C 0 0 0 0 0 0 -0.9046 -2.8754 -3.6790 C 0 0 0 0 0 0 -1.8753 -3.0830 -4.4416 O 0 0 0 0 0 0 -0.9238 -1.7642 1.3547 C 0 0 0 0 0 0 0.2246 -1.7039 1.8657 O 0 0 0 0 0 0 13.1611 8.8405 4.0775 H 0 0 0 0 0 0 11.5693 8.0365 5.8154 H 0 0 0 0 0 0 10.0211 6.1602 5.3138 H 0 0 0 0 0 0 11.6631 5.8801 1.3279 H 0 0 0 0 0 0 13.2081 7.7560 1.8359 H 0 0 0 0 0 0 9.6583 4.1134 3.8330 H 0 0 0 0 0 0 10.1483 4.1523 2.1531 H 0 0 0 0 0 0 7.4205 3.3365 2.5830 H 0 0 0 0 0 0 9.6298 7.6360 2.5920 H 0 0 0 0 0 0 8.4145 10.9061 1.7937 H 0 0 0 0 0 0 9.7880 10.0485 2.2731 H 0 0 0 0 0 0 4.0960 5.2299 2.1521 H 0 0 0 0 0 0 4.7670 3.6215 2.2801 H 0 0 0 0 0 0 5.4913 3.8369 -0.1907 H 0 0 0 0 0 0 4.5393 5.2997 -0.2680 H 0 0 0 0 0 0 2.0065 5.1565 0.0682 H 0 0 0 0 0 0 -0.0021 3.7393 -0.3117 H 0 0 0 0 0 0 2.5047 0.2388 -0.5267 H 0 0 0 0 0 0 4.4999 1.6347 -0.1443 H 0 0 0 0 0 0 0.7047 -0.4488 0.4645 H 0 0 0 0 0 0 0.0912 -2.7589 -1.0683 H 0 0 0 0 0 0 -1.6120 -3.0932 -1.0020 H 0 0 0 0 0 0 -2.0376 -1.3124 -2.7387 H 0 0 0 0 0 0 -0.3195 -1.0112 -2.8411 H 0 0 0 0 0 0 0.1940 -3.4718 -3.7413 O 0 5 0 0 0 0 -1.9469 -2.1738 1.9441 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 46 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 36 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 M CHG 2 62 -1 63 -1 M END > ZINC01544934 > 30_S_29_36_32_31 > -21.7546 > 7.40673e-05 > 1 > 30_S_29_36_32_31 $$$$ ZINC01546574 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.6446 2.2995 -1.4327 C 0 0 0 0 0 0 1.6613 1.6432 -0.4776 C 0 0 0 0 0 0 1.6606 0.2396 -0.3760 C 0 0 0 0 0 0 0.8010 -0.4034 0.5253 C 0 0 0 0 0 0 -0.0834 0.3439 1.3220 C 0 0 0 0 0 0 -0.1424 1.7610 1.1978 C 0 0 0 0 0 0 0.7701 2.4209 0.3091 C 0 0 0 0 0 0 0.9009 4.1977 0.1593 S 0 0 0 0 0 0 1.3618 4.6719 1.7994 C 0 0 0 0 0 0 2.3157 3.9330 2.5288 C 0 0 0 0 0 0 2.5431 4.2299 3.8881 C 0 0 0 0 0 0 1.8137 5.2633 4.5244 C 0 0 0 0 0 0 0.9304 6.0549 3.7601 C 0 0 0 0 0 0 0.7036 5.7591 2.4031 C 0 0 0 0 0 0 1.8969 5.4785 6.0089 C 0 0 0 0 0 0 1.7121 6.5900 6.5085 O 0 0 0 0 0 0 2.0329 4.3541 6.7035 N 0 0 0 0 0 0 1.8955 4.1308 8.1287 C 0 0 1 0 0 0 1.8148 5.0696 8.6775 H 0 0 0 0 0 0 0.6939 3.2335 8.3860 C 0 0 0 0 0 0 0.4834 2.6312 9.6522 C 0 0 0 0 0 0 -0.6063 1.7735 9.9014 C 0 0 0 0 0 0 -1.5377 1.5010 8.8832 C 0 0 0 0 0 0 -1.3975 2.1104 7.6221 C 0 0 0 0 0 0 -0.3007 2.9724 7.3973 C 0 0 0 0 0 0 -2.3783 1.8159 6.5193 C 0 0 0 0 0 0 -2.4315 2.5489 5.5069 O 0 0 0 0 0 0 3.1833 3.3877 8.5526 C 0 0 0 0 0 0 3.7554 2.6805 7.6845 O 0 0 0 0 0 0 -1.1665 2.4601 2.0743 C 0 0 0 0 0 0 -1.5288 3.6236 1.8914 O 0 0 0 0 0 0 -1.6728 1.7085 3.0648 N 0 0 0 0 0 0 -2.1544 2.1825 3.8404 H 0 0 0 0 0 0 -1.5568 0.3253 3.1120 C 0 0 0 0 0 0 -0.8504 -0.3595 2.2661 N 0 0 0 0 0 0 -2.2910 -0.2541 4.1161 N 0 0 0 0 0 0 2.1135 2.9075 -2.1653 H 0 0 0 0 0 0 3.3330 2.9420 -0.8827 H 0 0 0 0 0 0 3.2347 1.5603 -1.9734 H 0 0 0 0 0 0 2.3403 -0.3542 -0.9676 H 0 0 0 0 0 0 0.8345 -1.4783 0.6277 H 0 0 0 0 0 0 2.8283 3.1000 2.0724 H 0 0 0 0 0 0 3.2339 3.6206 4.4552 H 0 0 0 0 0 0 0.3648 6.8404 4.2404 H 0 0 0 0 0 0 -0.0389 6.3124 1.8485 H 0 0 0 0 0 0 2.3633 3.5135 6.2519 H 0 0 0 0 0 0 1.1977 2.8121 10.4435 H 0 0 0 0 0 0 -0.7161 1.3132 10.8707 H 0 0 0 0 0 0 -2.3667 0.8304 9.0546 H 0 0 0 0 0 0 -0.2333 3.4153 6.4147 H 0 0 0 0 0 0 -2.1528 -1.2050 4.3994 H 0 0 0 0 0 0 -2.6553 0.2963 4.9165 H 0 0 0 0 0 0 -3.0835 0.7825 6.5725 O 0 5 0 0 0 0 3.6165 3.5835 9.7110 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 35 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 51 1 0 0 0 36 52 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC01546574 > 18_S_17_28_20_19 > -22.4451 > 0.000118225 > 1 > 18_S_17_28_20_19 $$$$ ZINC01546574 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.6441 3.9558 -0.6612 C 0 0 0 0 0 0 2.9338 2.9036 0.1715 C 0 0 0 0 0 0 3.6623 2.2199 1.1686 C 0 0 0 0 0 0 3.0039 1.3449 2.0514 C 0 0 0 0 0 0 1.6496 1.0353 1.8331 C 0 0 0 0 0 0 0.9477 1.5767 0.7327 C 0 0 0 0 0 0 1.5440 2.6560 0.0196 C 0 0 0 0 0 0 0.5301 3.9613 -0.6524 S 0 0 0 0 0 0 0.1280 4.6084 0.9428 C 0 0 0 0 0 0 -0.9722 4.0812 1.6488 C 0 0 0 0 0 0 -0.9925 4.1434 3.0572 C 0 0 0 0 0 0 0.0776 4.7557 3.7518 C 0 0 0 0 0 0 1.0515 5.4704 3.0213 C 0 0 0 0 0 0 1.0775 5.3990 1.6164 C 0 0 0 0 0 0 0.2738 4.5635 5.2299 C 0 0 0 0 0 0 0.8964 5.3910 5.8944 O 0 0 0 0 0 0 -0.1007 3.3673 5.6843 N 0 0 0 0 0 0 0.6521 2.5653 6.6345 C 0 0 1 0 0 0 1.6678 2.9426 6.7672 H 0 0 0 0 0 0 -0.0761 2.4508 7.9488 C 0 0 0 0 0 0 -1.4851 2.3256 8.0392 C 0 0 0 0 0 0 -2.1430 2.2510 9.2813 C 0 0 0 0 0 0 -1.4006 2.3108 10.4740 C 0 0 0 0 0 0 0.0026 2.4402 10.4321 C 0 0 0 0 0 0 0.6433 2.5039 9.1714 C 0 0 0 0 0 0 0.7950 2.5139 11.7140 C 0 0 0 0 0 0 2.0405 2.6332 11.6588 O 0 0 0 0 0 0 0.7018 1.1937 5.9249 C 0 0 0 0 0 0 -0.3640 0.5478 5.8106 O 0 0 0 0 0 0 -0.4449 1.0222 0.4646 C 0 0 0 0 0 0 -0.9948 1.2317 -0.6187 O 0 0 0 0 0 0 -1.0734 0.2757 1.4678 N 0 0 0 0 0 0 1.3086 0.3664 3.6947 H 0 0 0 0 0 0 -0.3907 -0.0127 2.5321 C 0 0 0 0 0 0 0.9426 0.3106 2.7158 N 0 0 0 0 0 0 -0.9820 -0.6761 3.5688 N 0 0 0 0 0 0 3.2351 3.9904 -1.6713 H 0 0 0 0 0 0 3.5375 4.9408 -0.2104 H 0 0 0 0 0 0 4.7075 3.7320 -0.7427 H 0 0 0 0 0 0 4.7070 2.4390 1.3296 H 0 0 0 0 0 0 3.5290 0.9235 2.8985 H 0 0 0 0 0 0 -1.7115 3.4849 1.1332 H 0 0 0 0 0 0 -1.7683 3.6174 3.5951 H 0 0 0 0 0 0 1.8580 5.9626 3.5464 H 0 0 0 0 0 0 1.9143 5.8185 1.0825 H 0 0 0 0 0 0 -0.5765 2.7479 5.0456 H 0 0 0 0 0 0 -2.0666 2.2657 7.1320 H 0 0 0 0 0 0 -3.2156 2.1453 9.3194 H 0 0 0 0 0 0 -1.8947 2.2575 11.4330 H 0 0 0 0 0 0 1.7189 2.6067 9.1559 H 0 0 0 0 0 0 -0.6920 -0.3797 4.5252 H 0 0 0 0 0 0 -1.9758 -0.8081 3.5621 H 0 0 0 0 0 0 0.1821 2.4587 12.8067 O 0 5 0 0 0 0 1.6883 0.9288 5.1983 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 30 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 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 30 32 1 0 0 0 30 31 2 0 0 0 32 34 2 0 0 0 33 35 1 0 0 0 34 36 1 0 0 0 34 35 1 0 0 0 36 51 1 0 0 0 36 52 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC01546574 > 18_S_17_28_20_19 > -17.4987 > 0.000134987 > 1 > 18_S_17_28_20_19 $$$$ ZINC01546574 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.3959 2.8017 0.6178 C 0 0 0 0 0 0 2.2681 1.8434 0.2649 C 0 0 0 0 0 0 2.5552 0.4690 0.2136 C 0 0 0 0 0 0 1.5431 -0.4462 -0.1034 C 0 0 0 0 0 0 0.2318 -0.0178 -0.3702 C 0 0 0 0 0 0 -0.0797 1.3689 -0.3150 C 0 0 0 0 0 0 0.9500 2.3048 0.0149 C 0 0 0 0 0 0 0.6417 4.0579 0.1267 S 0 0 0 0 0 0 0.6435 4.3658 1.8740 C 0 0 0 0 0 0 0.4208 3.3343 2.8120 C 0 0 0 0 0 0 0.4946 3.6082 4.1914 C 0 0 0 0 0 0 0.7918 4.9128 4.6497 C 0 0 0 0 0 0 0.9658 5.9478 3.7058 C 0 0 0 0 0 0 0.8948 5.6756 2.3255 C 0 0 0 0 0 0 0.9102 5.2110 6.1196 C 0 0 0 0 0 0 0.6580 6.3348 6.5537 O 0 0 0 0 0 0 1.3857 4.2074 6.8504 N 0 0 0 0 0 0 1.9516 4.2508 8.1820 C 0 0 1 0 0 0 2.1174 5.2710 8.5315 H 0 0 0 0 0 0 1.0658 3.4556 9.1070 C 0 0 0 0 0 0 0.7222 2.1027 8.8566 C 0 0 0 0 0 0 -0.1408 1.3876 9.7075 C 0 0 0 0 0 0 -0.6999 2.0197 10.8318 C 0 0 0 0 0 0 -0.3976 3.3675 11.1143 C 0 0 0 0 0 0 0.4851 4.0631 10.2518 C 0 0 0 0 0 0 -1.0194 4.0445 12.3115 C 0 0 0 0 0 0 -0.7569 5.2463 12.5451 O 0 0 0 0 0 0 3.3044 3.5201 8.0032 C 0 0 0 0 0 0 3.3524 2.6408 7.0993 O 0 0 0 0 0 0 -1.4363 1.6776 -0.6081 C 0 0 0 0 0 0 -1.9263 2.9500 -0.6100 O 0 0 0 0 0 0 -2.3321 0.7230 -0.9145 N 0 0 0 0 0 0 -1.2506 3.5631 -0.3442 H 0 0 0 0 0 0 -1.9028 -0.5175 -0.9269 C 0 0 0 0 0 0 -0.6892 -0.9504 -0.6760 N 0 0 0 0 0 0 -2.8230 -1.4681 -1.2299 N 0 0 0 0 0 0 3.4641 3.6110 -0.1093 H 0 0 0 0 0 0 3.2339 3.2358 1.6052 H 0 0 0 0 0 0 4.3612 2.2958 0.6377 H 0 0 0 0 0 0 3.5524 0.1105 0.4252 H 0 0 0 0 0 0 1.7605 -1.5027 -0.1377 H 0 0 0 0 0 0 0.2082 2.3234 2.5017 H 0 0 0 0 0 0 0.3368 2.8073 4.9009 H 0 0 0 0 0 0 1.1771 6.9502 4.0512 H 0 0 0 0 0 0 1.0570 6.4727 1.6159 H 0 0 0 0 0 0 1.8058 3.4070 6.3851 H 0 0 0 0 0 0 1.1423 1.6034 7.9958 H 0 0 0 0 0 0 -0.3748 0.3562 9.4969 H 0 0 0 0 0 0 -1.3683 1.4826 11.4885 H 0 0 0 0 0 0 0.7048 5.0970 10.4770 H 0 0 0 0 0 0 -2.5879 -2.4036 -0.9458 H 0 0 0 0 0 0 -3.7820 -1.1756 -1.1408 H 0 0 0 0 0 0 -1.7965 3.3837 13.0418 O 0 5 0 0 0 0 4.2954 3.9244 8.6473 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 30 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 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 30 32 2 0 0 0 30 31 1 0 0 0 31 33 1 0 0 0 32 34 1 0 0 0 34 36 1 0 0 0 34 35 2 0 0 0 36 51 1 0 0 0 36 52 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC01546574 > 18_S_17_28_20_19 > -93.0929 > 8.70135e-05 > 1 > 18_S_17_28_20_19 $$$$ ZINC01546864 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.4543 -1.9037 -2.1891 C 0 0 0 0 0 0 1.6519 -1.7452 -2.0113 C 0 0 0 0 0 0 3.0940 -1.5199 -1.8013 C 0 0 0 0 0 0 3.3957 -0.1557 -1.3759 N 0 0 0 0 0 0 3.0848 0.2238 0.0113 C 0 0 0 0 0 0 2.3241 1.5453 0.0727 C 0 0 0 0 0 0 3.0067 2.7483 0.3692 C 0 0 0 0 0 0 2.3960 3.9881 0.1014 C 0 0 0 0 0 0 1.1137 4.0216 -0.4664 C 0 0 0 0 0 0 0.3893 2.8294 -0.6983 C 0 0 0 0 0 0 0.9959 1.5899 -0.4021 C 0 0 0 0 0 0 -0.8919 2.9250 -1.2921 C 0 0 0 0 0 0 -1.3976 4.1863 -1.6678 C 0 0 0 0 0 0 -0.6052 5.3298 -1.4547 C 0 0 0 0 0 0 -0.9737 6.5540 -1.8373 N 0 0 0 0 0 0 -1.8519 1.5175 -1.6041 Cl 0 0 0 0 0 0 3.7399 0.8269 -2.2426 C 0 0 0 0 0 0 4.8787 1.6115 -1.9668 C 0 0 0 0 0 0 5.0467 2.8566 -2.5964 C 0 0 0 0 0 0 4.0824 3.3263 -3.5148 C 0 0 0 0 0 0 3.0355 2.4688 -3.9126 C 0 0 0 0 0 0 2.8642 1.2200 -3.2799 C 0 0 0 0 0 0 4.1549 4.7332 -4.0330 C 0 0 0 0 0 0 3.9203 4.9902 -5.2144 O 0 0 0 0 0 0 4.4256 5.6369 -3.0897 N 0 0 0 0 0 0 5.1225 6.8936 -3.2838 C 0 0 1 0 0 0 5.1512 7.2082 -4.3281 H 0 0 0 0 0 0 4.5349 7.9845 -2.3513 C 0 0 0 0 0 0 3.1853 8.5966 -2.8028 C 0 0 0 0 0 0 1.9291 7.9645 -2.2090 C 0 0 0 0 0 0 0.8569 8.0669 -2.8461 O 0 0 0 0 0 0 6.5449 6.5792 -2.7799 C 0 0 0 0 0 0 6.6407 5.7842 -1.8097 O 0 0 0 0 0 0 -0.5907 -2.0369 -2.3569 H 0 0 0 0 0 0 3.6133 -1.7407 -2.7353 H 0 0 0 0 0 0 3.4530 -2.2324 -1.0579 H 0 0 0 0 0 0 4.0150 0.3086 0.5750 H 0 0 0 0 0 0 2.4940 -0.5508 0.5016 H 0 0 0 0 0 0 4.0399 2.7314 0.6879 H 0 0 0 0 0 0 2.9496 4.9120 0.2336 H 0 0 0 0 0 0 0.5083 0.6647 -0.6616 H 0 0 0 0 0 0 -2.3641 4.2546 -2.1408 H 0 0 0 0 0 0 -0.1625 7.1923 -2.0217 H 0 0 0 0 0 0 -1.5742 6.6382 -2.6356 H 0 0 0 0 0 0 5.5770 1.3192 -1.1973 H 0 0 0 0 0 0 5.8859 3.4818 -2.3209 H 0 0 0 0 0 0 2.3198 2.8135 -4.6447 H 0 0 0 0 0 0 1.9926 0.6312 -3.5168 H 0 0 0 0 0 0 4.7246 5.2551 -2.2012 H 0 0 0 0 0 0 4.4752 7.6152 -1.3261 H 0 0 0 0 0 0 5.2555 8.8022 -2.3088 H 0 0 0 0 0 0 3.1592 9.6443 -2.5071 H 0 0 0 0 0 0 3.1125 8.5848 -3.8901 H 0 0 0 0 0 0 0.5756 5.1888 -0.8430 N 0 3 0 0 0 0 1.1817 6.0557 -0.7820 H 0 0 0 0 0 0 1.9588 7.4038 -1.0916 O 0 5 0 0 0 0 7.5059 7.1079 -3.3747 O 0 5 0 0 0 0 1 2 3 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 54 2 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 54 55 1 0 0 0 M CHG 3 54 1 56 -1 57 -1 M END > ZINC01546864 > 26_S_25_32_28_27 > -134.596 > 0.000122377 > 1 > 26_S_25_32_28_27 $$$$ ZINC01546867 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 5.0527 3.8078 -2.8202 C 0 0 0 0 0 0 5.3607 4.8588 -2.2807 C 0 0 0 0 0 0 5.6735 6.1446 -1.6305 C 0 0 0 0 0 0 4.4741 6.7883 -1.0880 N 0 0 0 0 0 0 4.1593 6.3963 0.2917 C 0 0 0 0 0 0 2.7678 5.8120 0.5171 C 0 0 0 0 0 0 2.1389 5.9692 1.7666 C 0 0 0 0 0 0 0.8422 5.4604 1.9731 C 0 0 0 0 0 0 0.1430 4.7993 0.9447 C 0 0 0 0 0 0 0.7838 4.6275 -0.3090 C 0 0 0 0 0 0 2.0903 5.1261 -0.5125 C 0 0 0 0 0 0 0.0779 3.9636 -1.3363 C 0 0 0 0 0 0 -1.2348 3.5107 -1.0789 C 0 0 0 0 0 0 -1.7733 3.7384 0.2019 C 0 0 0 0 0 0 -1.0999 4.3427 1.1945 N 0 0 0 0 0 0 -1.9585 2.8905 -2.0298 N 0 0 0 0 0 0 0.7900 3.6843 -2.8953 Cl 0 0 0 0 0 0 3.7215 7.6814 -1.7979 C 0 0 0 0 0 0 2.8020 8.5419 -1.1491 C 0 0 0 0 0 0 2.0071 9.4468 -1.8789 C 0 0 0 0 0 0 2.1193 9.5305 -3.2840 C 0 0 0 0 0 0 3.0310 8.6782 -3.9395 C 0 0 0 0 0 0 3.8222 7.7705 -3.2082 C 0 0 0 0 0 0 1.2541 10.4679 -4.0844 C 0 0 0 0 0 0 1.0141 10.2353 -5.2707 O 0 0 0 0 0 0 0.8535 11.5617 -3.4381 N 0 0 0 0 0 0 0.1526 12.7249 -3.9496 C 0 0 1 0 0 0 0.2711 12.7885 -5.0321 H 0 0 0 0 0 0 -1.3558 12.6693 -3.5908 C 0 0 0 0 0 0 -2.1130 11.4379 -4.1447 C 0 0 0 0 0 0 -3.6061 11.4442 -3.8133 C 0 0 0 0 0 0 -4.0342 10.5336 -3.0683 O 0 0 0 0 0 0 0.9014 13.9116 -3.3173 C 0 0 0 0 0 0 1.4335 13.7074 -2.1952 O 0 0 0 0 0 0 4.7462 2.9037 -3.2951 H 0 0 0 0 0 0 6.1698 6.7928 -2.3535 H 0 0 0 0 0 0 6.4054 5.9591 -0.8439 H 0 0 0 0 0 0 4.2897 7.2690 0.9332 H 0 0 0 0 0 0 4.8745 5.6565 0.6526 H 0 0 0 0 0 0 2.6408 6.4985 2.5633 H 0 0 0 0 0 0 0.3525 5.5994 2.9238 H 0 0 0 0 0 0 2.5707 5.0238 -1.4737 H 0 0 0 0 0 0 -2.7731 3.4100 0.4457 H 0 0 0 0 0 0 -1.5971 2.9960 -2.9707 H 0 0 0 0 0 0 -2.9617 3.0059 -1.9847 H 0 0 0 0 0 0 2.6752 8.5227 -0.0787 H 0 0 0 0 0 0 1.3011 10.0738 -1.3518 H 0 0 0 0 0 0 3.1126 8.7194 -5.0161 H 0 0 0 0 0 0 4.4883 7.1318 -3.7644 H 0 0 0 0 0 0 1.2685 11.8145 -2.5465 H 0 0 0 0 0 0 -1.4732 12.7012 -2.5071 H 0 0 0 0 0 0 -1.8353 13.5754 -3.9640 H 0 0 0 0 0 0 -2.0076 11.3937 -5.2277 H 0 0 0 0 0 0 -1.6824 10.5186 -3.7508 H 0 0 0 0 0 0 -4.3136 12.3352 -4.3338 O 0 5 0 0 0 0 1.0059 14.9680 -3.9762 O 0 5 0 0 0 0 1 2 3 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 33 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC01546867 > 27_S_26_33_29_28 > -9.95191 > 9.98771e-05 > 1 > 27_S_26_33_29_28 $$$$ ZINC01546868 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.1697 8.7185 -0.5570 C 0 0 0 0 0 0 4.3122 7.2921 -0.3081 N 0 0 0 0 0 0 3.2487 6.6119 0.4359 C 0 0 0 0 0 0 2.5150 5.5513 -0.3743 C 0 0 0 0 0 0 1.6960 5.9195 -1.4583 C 0 0 0 0 0 0 1.1707 4.9281 -2.3094 C 0 0 0 0 0 0 1.4780 3.5644 -2.1257 C 0 0 0 0 0 0 2.2728 3.1981 -1.0091 C 0 0 0 0 0 0 2.7580 4.1868 -0.1235 C 0 0 0 0 0 0 2.5983 1.8344 -0.8412 C 0 0 0 0 0 0 2.1449 0.9074 -1.7993 C 0 0 0 0 0 0 1.3829 1.3816 -2.8849 C 0 0 0 0 0 0 1.0101 2.6712 -3.0145 N 0 0 0 0 0 0 2.4764 -0.3912 -1.7305 N 0 0 0 0 0 0 3.5543 1.2924 0.5040 Cl 0 0 0 0 0 0 5.0632 6.5362 -1.2232 C 0 0 0 0 0 0 5.1760 6.7150 -2.5827 C 0 0 0 0 0 0 5.8188 5.6697 -3.2424 N 0 0 0 0 0 0 6.1838 4.6866 -2.4078 C 0 0 0 0 0 0 5.8864 5.0784 -0.7166 S 0 0 0 0 0 0 6.7377 3.3466 -2.7590 C 0 0 0 0 0 0 7.0227 2.5239 -1.8857 O 0 0 0 0 0 0 6.8621 3.1403 -4.0704 N 0 0 0 0 0 0 7.4014 1.9775 -4.7573 C 0 0 1 0 0 0 7.9433 1.3428 -4.0548 H 0 0 0 0 0 0 6.2602 1.1591 -5.4191 C 0 0 0 0 0 0 5.1898 0.6182 -4.4343 C 0 0 0 0 0 0 4.1117 -0.2693 -5.0678 C 0 0 0 0 0 0 4.0234 -0.3270 -6.3128 O 0 0 0 0 0 0 8.4214 2.5365 -5.7657 C 0 0 0 0 0 0 8.1871 3.6784 -6.2357 O 0 0 0 0 0 0 5.1088 9.1459 -0.9115 H 0 0 0 0 0 0 3.4017 8.9022 -1.3092 H 0 0 0 0 0 0 3.8892 9.2427 0.3570 H 0 0 0 0 0 0 2.5181 7.3367 0.7968 H 0 0 0 0 0 0 3.6865 6.1529 1.3234 H 0 0 0 0 0 0 1.5200 6.9632 -1.6706 H 0 0 0 0 0 0 0.5769 5.2030 -3.1666 H 0 0 0 0 0 0 3.4070 3.9101 0.6933 H 0 0 0 0 0 0 1.0422 0.7038 -3.6554 H 0 0 0 0 0 0 3.3061 -0.5621 -1.1833 H 0 0 0 0 0 0 2.6863 -0.7357 -2.6934 H 0 0 0 0 0 0 4.7607 7.5156 -3.1754 H 0 0 0 0 0 0 6.7868 3.9282 -4.7051 H 0 0 0 0 0 0 5.7707 1.7672 -6.1810 H 0 0 0 0 0 0 6.7009 0.3196 -5.9582 H 0 0 0 0 0 0 5.6764 0.0437 -3.6472 H 0 0 0 0 0 0 4.6787 1.4458 -3.9455 H 0 0 0 0 0 0 3.3490 -0.8736 -4.2782 O 0 5 0 0 0 0 9.4501 1.8649 -5.9981 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 16 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 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 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 39 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 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 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 M CHG 2 49 -1 50 -1 M END > ZINC01546868 > 24_S_23_30_26_25 > 6.21046 > 6.74248e-05 > 1 > 24_S_23_30_26_25 $$$$ ZINC01553988 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.0495 1.5782 -0.0397 C 0 0 0 0 0 0 -0.8453 1.8429 1.2429 C 0 0 0 0 0 0 -2.1794 1.1232 1.2405 C 0 0 0 0 0 0 -2.3817 -0.1580 1.8129 C 0 0 0 0 0 0 -1.6173 -1.1650 2.5152 C 0 0 0 0 0 0 -2.4854 -2.1949 2.7896 C 0 0 0 0 0 0 -3.7331 -1.8723 2.2846 N 0 0 0 0 0 0 -4.5473 -2.4590 2.3432 H 0 0 0 0 0 0 -3.7083 -0.6394 1.6769 C 0 0 0 0 0 0 -4.7574 -0.0210 1.0748 N 0 0 0 0 0 0 -4.3811 1.1459 0.5805 C 0 0 0 0 0 0 -3.2060 1.7480 0.6211 N 0 0 0 0 0 0 -5.3555 1.8450 -0.0478 N 0 0 0 0 0 0 -2.2254 -3.4832 3.4997 C 0 0 0 0 0 0 -0.1639 -1.1374 2.8942 C 0 0 0 0 0 0 0.0647 -0.4796 4.2620 C 0 0 0 0 0 0 1.5307 -0.4691 4.6421 C 0 0 0 0 0 0 2.0796 -1.5480 5.3649 C 0 0 0 0 0 0 3.4458 -1.5497 5.7062 C 0 0 0 0 0 0 4.2829 -0.4774 5.3198 C 0 0 0 0 0 0 3.7230 0.6070 4.6094 C 0 0 0 0 0 0 2.3561 0.6111 4.2671 C 0 0 0 0 0 0 5.7418 -0.4617 5.6891 C 0 0 0 0 0 0 6.3387 0.6067 5.8341 O 0 0 0 0 0 0 6.3160 -1.6614 5.7613 N 0 0 0 0 0 0 7.7173 -2.0013 5.9227 C 0 0 1 0 0 0 8.3472 -1.1499 5.6616 H 0 0 0 0 0 0 8.0098 -2.4481 7.3782 C 0 0 0 0 0 0 7.8046 -1.3455 8.4446 C 0 0 0 0 0 0 8.1249 -1.8087 9.8669 C 0 0 0 0 0 0 9.0180 -1.1886 10.4871 O 0 0 0 0 0 0 7.9534 -3.1062 4.8767 C 0 0 0 0 0 0 6.9592 -3.8120 4.5646 O 0 0 0 0 0 0 0.1566 0.5141 -0.1578 H 0 0 0 0 0 0 0.9044 2.1048 -0.0232 H 0 0 0 0 0 0 -0.6051 1.9111 -0.9168 H 0 0 0 0 0 0 -0.2670 1.5543 2.1180 H 0 0 0 0 0 0 -1.0253 2.9134 1.3468 H 0 0 0 0 0 0 -6.2992 1.5604 0.1478 H 0 0 0 0 0 0 -5.1640 2.8218 -0.1914 H 0 0 0 0 0 0 -1.6056 -4.1406 2.8892 H 0 0 0 0 0 0 -1.6962 -3.3072 4.4369 H 0 0 0 0 0 0 -3.1499 -4.0106 3.7336 H 0 0 0 0 0 0 0.2363 -2.1521 2.9197 H 0 0 0 0 0 0 0.4230 -0.6260 2.1319 H 0 0 0 0 0 0 -0.3135 0.5426 4.2645 H 0 0 0 0 0 0 -0.4960 -1.0117 5.0312 H 0 0 0 0 0 0 1.4623 -2.3828 5.6618 H 0 0 0 0 0 0 3.8536 -2.3792 6.2683 H 0 0 0 0 0 0 4.3570 1.4349 4.3252 H 0 0 0 0 0 0 1.9509 1.4455 3.7151 H 0 0 0 0 0 0 5.8365 -2.4790 5.3968 H 0 0 0 0 0 0 7.3922 -3.3122 7.6272 H 0 0 0 0 0 0 9.0407 -2.7994 7.4342 H 0 0 0 0 0 0 8.4219 -0.4799 8.2066 H 0 0 0 0 0 0 6.7714 -1.0032 8.4413 H 0 0 0 0 0 0 7.4489 -2.7508 10.3374 O 0 5 0 0 0 0 9.0841 -3.1929 4.3518 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 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 15 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC01553988 > 26_S_25_32_28_27 > -107.061 > 6.55932e-05 > 1 > 26_S_25_32_28_27 $$$$ ZINC01554705 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.3794 4.0609 0.6305 C 0 0 0 0 0 0 1.2098 3.2787 0.7017 C 0 0 0 0 0 0 1.2574 1.8887 0.4569 C 0 0 0 0 0 0 2.5028 1.2883 0.1582 C 0 0 0 0 0 0 3.6734 2.0685 0.0856 C 0 0 0 0 0 0 3.6157 3.4580 0.3194 C 0 0 0 0 0 0 4.8770 4.2947 0.2496 C 0 0 0 0 0 0 5.5923 4.3644 1.6062 C 0 0 0 0 0 0 6.8539 5.2067 1.5503 C 0 0 0 0 0 0 8.0807 4.6411 1.1520 C 0 0 0 0 0 0 9.2171 5.4705 1.1139 C 0 0 0 0 0 0 10.5641 4.9660 0.7024 C 0 0 0 0 0 0 10.7638 3.7977 0.3764 O 0 0 0 0 0 0 11.5448 5.8818 0.7139 N 0 0 0 0 0 0 12.4513 5.5493 0.4374 H 0 0 0 0 0 0 11.3441 7.2126 1.0824 C 0 0 0 0 0 0 10.1992 7.6931 1.4476 N 0 0 0 0 0 0 9.0900 6.8288 1.4741 C 0 0 0 0 0 0 7.9145 7.3667 1.8568 N 0 0 0 0 0 0 6.8253 6.5721 1.8932 C 0 0 0 0 0 0 12.4916 7.9752 1.0208 N 0 0 0 0 0 0 0.0011 1.0657 0.5590 C 0 0 0 0 0 0 -0.9392 1.4421 1.2608 O 0 0 0 0 0 0 -0.0297 -0.0228 -0.2053 N 0 0 0 0 0 0 -1.1247 -0.9408 -0.4629 C 0 0 1 0 0 0 -2.0744 -0.4243 -0.3184 H 0 0 0 0 0 0 -0.9927 -1.2198 -1.9750 C 0 0 0 0 0 0 0.1661 -1.1541 -2.4649 O 0 0 0 0 0 0 -1.0683 -2.1751 0.4918 C 0 0 0 0 0 0 -1.3041 -1.8085 1.9849 C 0 0 0 0 0 0 -1.3265 -2.9992 2.9546 C 0 0 0 0 0 0 -0.2329 -3.3977 3.4198 O 0 0 0 0 0 0 -2.0120 -3.0415 0.1124 F 0 0 0 0 0 0 0.1143 -2.7843 0.3552 F 0 0 0 0 0 0 2.3186 5.1222 0.8190 H 0 0 0 0 0 0 0.2630 3.7401 0.9449 H 0 0 0 0 0 0 2.5632 0.2219 -0.0141 H 0 0 0 0 0 0 4.6121 1.5879 -0.1476 H 0 0 0 0 0 0 5.5400 3.8720 -0.5063 H 0 0 0 0 0 0 4.6193 5.2971 -0.0942 H 0 0 0 0 0 0 4.9179 4.7742 2.3597 H 0 0 0 0 0 0 5.8475 3.3584 1.9430 H 0 0 0 0 0 0 8.1465 3.5971 0.8796 H 0 0 0 0 0 0 5.9035 7.0429 2.2021 H 0 0 0 0 0 0 12.4633 8.9548 1.2641 H 0 0 0 0 0 0 13.4051 7.6590 0.7412 H 0 0 0 0 0 0 0.6773 -0.1878 -0.9172 H 0 0 0 0 0 0 -0.5254 -1.1324 2.3315 H 0 0 0 0 0 0 -2.2459 -1.2708 2.0853 H 0 0 0 0 0 0 -2.0377 -1.3487 -2.6499 O 0 5 0 0 0 0 -2.4452 -3.4341 3.3164 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 22 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 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 20 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 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 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 29 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 29 30 1 0 0 0 29 33 1 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC01554705 > 25_S_24_29_27_26 > -34.4143 > 0.000133436 > 1 > 25_S_24_29_27_26 $$$$ ZINC01558083 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 11.6258 -5.1462 0.4836 C 0 0 0 0 0 0 10.2162 -5.3988 0.7416 N 0 0 0 0 0 0 9.2523 -4.4156 0.5883 C 0 0 0 0 0 0 7.9661 -4.8698 0.8880 N 0 0 0 0 0 0 7.7964 -5.8142 1.1800 H 0 0 0 0 0 0 6.8687 -4.1003 0.8134 C 0 0 0 0 0 0 5.7544 -4.5474 1.0876 O 0 0 0 0 0 0 7.1073 -2.6816 0.3775 C 0 0 0 0 0 0 8.4449 -2.2960 0.0903 C 0 0 0 0 0 0 9.5111 -3.2027 0.2076 N 0 0 0 0 0 0 8.7471 -1.0379 -0.3082 N 0 0 0 0 0 0 7.7107 -0.1729 -0.4168 C 0 0 0 0 0 0 6.3795 -0.5577 -0.1307 C 0 0 0 0 0 0 6.0702 -1.8183 0.2691 N 0 0 0 0 0 0 5.2394 0.4416 -0.2634 C 0 0 0 0 0 0 3.9377 -0.1152 0.0662 N 0 0 0 0 0 0 2.7435 0.5056 0.0599 C 0 0 0 0 0 0 1.5945 -0.2177 0.4371 C 0 0 0 0 0 0 0.3306 0.4056 0.4416 C 0 0 0 0 0 0 0.1956 1.7628 0.0767 C 0 0 0 0 0 0 1.3489 2.4815 -0.3143 C 0 0 0 0 0 0 2.6133 1.8601 -0.3181 C 0 0 0 0 0 0 -1.1649 2.4081 0.0669 C 0 0 0 0 0 0 -2.1787 1.7238 -0.0826 O 0 0 0 0 0 0 -1.1708 3.7189 0.3043 N 0 0 0 0 0 0 -2.2964 4.6058 0.5338 C 0 0 2 0 0 0 -3.1738 4.0329 0.8368 H 0 0 0 0 0 0 -2.6195 5.4306 -0.7386 C 0 0 0 0 0 0 -3.1044 4.5923 -1.9458 C 0 0 0 0 0 0 -3.4661 5.4374 -3.1689 C 0 0 0 0 0 0 -4.6215 5.3121 -3.6338 O 0 0 0 0 0 0 -1.8534 5.4627 1.7337 C 0 0 0 0 0 0 -0.6150 5.6316 1.8816 O 0 0 0 0 0 0 11.7753 -4.8325 -0.5510 H 0 0 0 0 0 0 11.9974 -4.3519 1.1332 H 0 0 0 0 0 0 12.2198 -6.0426 0.6611 H 0 0 0 0 0 0 10.0098 -6.3389 1.0382 H 0 0 0 0 0 0 7.9445 0.8327 -0.7339 H 0 0 0 0 0 0 5.2200 0.8162 -1.2877 H 0 0 0 0 0 0 5.4412 1.2917 0.3896 H 0 0 0 0 0 0 3.9894 -1.0880 0.3456 H 0 0 0 0 0 0 1.6681 -1.2553 0.7252 H 0 0 0 0 0 0 -0.5477 -0.1551 0.7274 H 0 0 0 0 0 0 1.2656 3.5165 -0.6167 H 0 0 0 0 0 0 3.4697 2.4433 -0.6176 H 0 0 0 0 0 0 -0.3361 4.1809 0.6533 H 0 0 0 0 0 0 -3.3893 6.1627 -0.4919 H 0 0 0 0 0 0 -1.7446 6.0134 -1.0299 H 0 0 0 0 0 0 -2.3316 3.8904 -2.2536 H 0 0 0 0 0 0 -3.9711 3.9977 -1.6590 H 0 0 0 0 0 0 -2.5759 6.1713 -3.6536 O 0 5 0 0 0 0 -2.7302 5.8768 2.5218 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC01558083 > 26_R_25_32_28_27 > 11.3066 > 0.000105248 > 1 > 26_R_25_32_28_27 $$$$ ZINC01558085 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.4391 1.8033 1.3390 C 0 0 0 0 0 0 3.6786 2.4723 1.3501 C 0 0 0 0 0 0 4.0412 3.3201 0.2803 C 0 0 0 0 0 0 3.1470 3.4942 -0.7952 C 0 0 0 0 0 0 1.9070 2.8243 -0.8054 C 0 0 0 0 0 0 1.5472 1.9638 0.2537 C 0 0 0 0 0 0 0.2124 1.2705 0.2408 C 0 0 0 0 0 0 -0.7644 1.8033 -0.2888 O 0 0 0 0 0 0 0.2045 0.0637 0.8036 N 0 0 0 0 0 0 -0.9423 -0.6559 1.3263 C 0 0 1 0 0 0 -1.8693 -0.0975 1.1884 H 0 0 0 0 0 0 -1.0335 -2.0530 0.6623 C 0 0 0 0 0 0 -1.3463 -1.9991 -0.8544 C 0 0 0 0 0 0 -1.5429 -3.3638 -1.5227 C 0 0 0 0 0 0 -1.0217 -4.3724 -0.9968 O 0 0 0 0 0 0 -0.6351 -0.7613 2.8344 C 0 0 0 0 0 0 0.5782 -0.7496 3.1722 O 0 0 0 0 0 0 5.2199 3.9697 0.2617 N 0 0 0 0 0 0 6.2943 3.9007 1.2383 C 0 0 0 0 0 0 7.5097 4.7371 0.8652 C 0 0 0 0 0 0 8.6496 4.7644 1.7021 C 0 0 0 0 0 0 9.7475 5.4948 1.3933 N 0 0 0 0 0 0 9.7026 6.1996 0.2388 C 0 0 0 0 0 0 8.5567 6.1741 -0.6012 C 0 0 0 0 0 0 7.4574 5.4451 -0.2924 N 0 0 0 0 0 0 8.5928 6.9842 -1.8684 C 0 0 0 0 0 0 7.6388 7.0246 -2.6549 O 0 0 0 0 0 0 9.7455 7.6622 -2.0907 N 0 0 0 0 0 0 10.8302 7.6334 -1.1872 C 0 0 0 0 0 0 10.8398 6.9535 -0.0868 N 0 0 0 0 0 0 11.9019 8.4070 -1.5783 N 0 0 0 0 0 0 9.8464 8.4043 -3.2831 N 0 0 0 0 0 0 2.1705 1.1682 2.1744 H 0 0 0 0 0 0 4.3329 2.3201 2.1940 H 0 0 0 0 0 0 3.3999 4.1404 -1.6218 H 0 0 0 0 0 0 1.2224 2.9620 -1.6301 H 0 0 0 0 0 0 1.0089 -0.2001 1.3623 H 0 0 0 0 0 0 -0.1085 -2.6074 0.8266 H 0 0 0 0 0 0 -1.8134 -2.6303 1.1604 H 0 0 0 0 0 0 -2.2490 -1.4120 -1.0185 H 0 0 0 0 0 0 -0.5432 -1.4892 -1.3837 H 0 0 0 0 0 0 5.4468 4.5595 -0.5303 H 0 0 0 0 0 0 5.9209 4.2370 2.2064 H 0 0 0 0 0 0 6.6069 2.8620 1.3542 H 0 0 0 0 0 0 8.6813 4.1973 2.6208 H 0 0 0 0 0 0 11.8648 8.9885 -2.4008 H 0 0 0 0 0 0 12.7320 8.5074 -1.0168 H 0 0 0 0 0 0 10.2028 7.7838 -4.0069 H 0 0 0 0 0 0 8.8931 8.6473 -3.5560 H 0 0 0 0 0 0 -2.2015 -3.3776 -2.5873 O 0 5 0 0 0 0 -1.5960 -0.7683 3.6329 O 0 5 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 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 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 23 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 32 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC01558085 > 10_S_9_16_12_11 > 19.5422 > 0.000123846 > 1 > 10_S_9_16_12_11 $$$$ ZINC01565328 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.8599 4.6146 3.7171 C 0 0 0 0 0 0 6.8090 5.3330 2.7510 C 0 0 0 0 0 0 6.4142 5.5424 1.4009 C 0 0 0 0 0 0 7.2831 6.1969 0.5041 C 0 0 0 0 0 0 8.5407 6.6468 0.9275 C 0 0 0 0 0 0 8.9521 6.4521 2.2557 C 0 0 0 0 0 0 8.0920 5.7971 3.1799 C 0 0 0 0 0 0 8.6216 5.6377 4.5896 C 0 0 0 0 0 0 8.0007 5.1100 5.5107 O 0 0 0 0 0 0 9.8537 6.1194 4.8090 N 0 0 0 0 0 0 10.1955 6.0051 5.7446 H 0 0 0 0 0 0 10.6213 6.7433 3.8335 C 0 0 0 0 0 0 10.2260 6.9215 2.6173 N 0 0 0 0 0 0 11.8517 7.1600 4.2842 N 0 0 0 0 0 0 5.2119 5.1185 0.9674 N 0 0 0 0 0 0 4.6311 5.2208 -0.3588 C 0 0 0 0 0 0 3.2665 4.5717 -0.4210 C 0 0 0 0 0 0 2.1135 5.3523 -0.6392 C 0 0 0 0 0 0 0.8446 4.7408 -0.6829 C 0 0 0 0 0 0 0.7105 3.3469 -0.4992 C 0 0 0 0 0 0 1.8731 2.5681 -0.2910 C 0 0 0 0 0 0 3.1423 3.1783 -0.2464 C 0 0 0 0 0 0 -0.6517 2.7092 -0.5661 C 0 0 0 0 0 0 -1.5575 3.2391 -1.2124 O 0 0 0 0 0 0 -0.7999 1.6117 0.1744 N 0 0 0 0 0 0 -2.0085 0.8686 0.4808 C 0 0 1 0 0 0 -2.8878 1.4924 0.3144 H 0 0 0 0 0 0 -2.1043 -0.4153 -0.3832 C 0 0 0 0 0 0 -2.2543 -0.1604 -1.9025 C 0 0 0 0 0 0 -2.4194 -1.4399 -2.7257 C 0 0 0 0 0 0 -1.5440 -2.3265 -2.6092 O 0 0 0 0 0 0 -1.9037 0.5956 1.9925 C 0 0 0 0 0 0 -0.7443 0.5406 2.4789 O 0 0 0 0 0 0 6.3357 3.7187 4.1158 H 0 0 0 0 0 0 5.6019 5.2700 4.5488 H 0 0 0 0 0 0 4.9191 4.2894 3.2775 H 0 0 0 0 0 0 6.9989 6.3620 -0.5234 H 0 0 0 0 0 0 9.1921 7.1431 0.2239 H 0 0 0 0 0 0 12.2175 7.0393 5.2136 H 0 0 0 0 0 0 12.4919 7.6211 3.6553 H 0 0 0 0 0 0 4.6099 4.6537 1.6333 H 0 0 0 0 0 0 5.2826 4.7322 -1.0847 H 0 0 0 0 0 0 4.5543 6.2703 -0.6455 H 0 0 0 0 0 0 2.1936 6.4208 -0.7700 H 0 0 0 0 0 0 -0.0398 5.3382 -0.8536 H 0 0 0 0 0 0 1.7925 1.4966 -0.1659 H 0 0 0 0 0 0 4.0201 2.5716 -0.0785 H 0 0 0 0 0 0 -0.0968 1.3604 0.8631 H 0 0 0 0 0 0 -1.2306 -1.0436 -0.2050 H 0 0 0 0 0 0 -2.9592 -1.0005 -0.0423 H 0 0 0 0 0 0 -3.1109 0.4877 -2.0850 H 0 0 0 0 0 0 -1.3799 0.3620 -2.2860 H 0 0 0 0 0 0 -3.4026 -1.5036 -3.4980 O 0 5 0 0 0 0 -2.9605 0.5167 2.6547 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC01565328 > 26_S_25_32_28_27 > -36.1683 > 7.57041e-05 > 1 > 26_S_25_32_28_27 $$$$ ZINC01565334 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.4884 1.1150 -0.8276 C 0 0 0 0 0 0 3.7058 1.8060 -0.9866 C 0 0 0 0 0 0 3.7310 3.2145 -0.9222 C 0 0 0 0 0 0 2.5338 3.9274 -0.7206 C 0 0 0 0 0 0 1.3171 3.2342 -0.5613 C 0 0 0 0 0 0 1.2853 1.8227 -0.5972 C 0 0 0 0 0 0 -0.0220 1.0957 -0.4295 C 0 0 0 0 0 0 -1.0835 1.6393 -0.7387 O 0 0 0 0 0 0 0.0738 -0.1045 0.1393 N 0 0 0 0 0 0 -0.9774 -0.9783 0.6245 C 0 0 1 0 0 0 -1.9016 -0.4177 0.7712 H 0 0 0 0 0 0 -1.2184 -2.1485 -0.3629 C 0 0 0 0 0 0 -1.7597 -1.7202 -1.7478 C 0 0 0 0 0 0 -2.0133 -2.8974 -2.6910 C 0 0 0 0 0 0 -1.0357 -3.6143 -3.0011 O 0 0 0 0 0 0 -0.4680 -1.4286 2.0063 C 0 0 0 0 0 0 0.7798 -1.4431 2.1722 O 0 0 0 0 0 0 5.2462 4.1084 -1.0954 S 0 0 0 0 0 0 6.5535 3.0324 -0.4450 C 0 0 0 0 0 0 7.8210 3.8396 -0.2378 C 0 0 0 0 0 0 8.0175 4.5505 0.9645 C 0 0 0 0 0 0 9.1911 5.3038 1.1633 C 0 0 0 0 0 0 10.1803 5.3573 0.1609 C 0 0 0 0 0 0 9.9794 4.6467 -1.0483 C 0 0 0 0 0 0 8.8041 3.8928 -1.2478 C 0 0 0 0 0 0 11.0491 4.7278 -2.0967 C 0 0 0 0 0 0 10.9708 4.1411 -3.1757 O 0 0 0 0 0 0 12.1091 5.4869 -1.7769 N 0 0 0 0 0 0 12.8248 5.5442 -2.4766 H 0 0 0 0 0 0 12.2324 6.1574 -0.5600 C 0 0 0 0 0 0 11.3431 6.1176 0.3793 N 0 0 0 0 0 0 13.4003 6.8740 -0.4443 N 0 0 0 0 0 0 2.4780 0.0347 -0.8840 H 0 0 0 0 0 0 4.6053 1.2382 -1.1623 H 0 0 0 0 0 0 2.5464 5.0059 -0.6809 H 0 0 0 0 0 0 0.3981 3.7806 -0.4033 H 0 0 0 0 0 0 0.9394 -0.3891 0.5889 H 0 0 0 0 0 0 -0.2951 -2.7146 -0.4934 H 0 0 0 0 0 0 -1.9270 -2.8443 0.0879 H 0 0 0 0 0 0 -2.6850 -1.1581 -1.6267 H 0 0 0 0 0 0 -1.0528 -1.0563 -2.2419 H 0 0 0 0 0 0 6.2308 2.5989 0.5026 H 0 0 0 0 0 0 6.7359 2.2092 -1.1362 H 0 0 0 0 0 0 7.2613 4.5228 1.7358 H 0 0 0 0 0 0 9.3273 5.8444 2.0884 H 0 0 0 0 0 0 8.6561 3.3606 -2.1771 H 0 0 0 0 0 0 13.5892 7.3985 0.3968 H 0 0 0 0 0 0 14.1259 6.9489 -1.1370 H 0 0 0 0 0 0 -3.1776 -3.0467 -3.1254 O 0 5 0 0 0 0 -1.3097 -1.6796 2.8948 O 0 5 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 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 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 31 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 M CHG 2 49 -1 50 -1 M END > ZINC01565334 > 10_S_9_16_12_11 > -25.8383 > 6.44956e-05 > 1 > 10_S_9_16_12_11 $$$$ ZINC01565334 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.9325 3.7198 0.2353 C 0 0 0 0 0 0 3.5881 4.9297 -0.0696 C 0 0 0 0 0 0 3.3863 5.5429 -1.3213 C 0 0 0 0 0 0 2.4812 4.9834 -2.2436 C 0 0 0 0 0 0 1.8347 3.7684 -1.9407 C 0 0 0 0 0 0 2.0825 3.1074 -0.7165 C 0 0 0 0 0 0 1.4322 1.7783 -0.4394 C 0 0 0 0 0 0 0.3696 1.4772 -0.9893 O 0 0 0 0 0 0 2.1241 0.9593 0.3560 N 0 0 0 0 0 0 1.6016 -0.2376 0.9998 C 0 0 1 0 0 0 0.8116 -0.6990 0.4059 H 0 0 0 0 0 0 2.7648 -1.2325 1.2416 C 0 0 0 0 0 0 3.4587 -1.7531 -0.0452 C 0 0 0 0 0 0 4.9019 -1.2818 -0.2001 C 0 0 0 0 0 0 5.1975 -0.5409 -1.1627 O 0 0 0 0 0 0 1.0358 0.1863 2.3698 C 0 0 0 0 0 0 1.5724 1.1675 2.9396 O 0 0 0 0 0 0 4.3576 6.9459 -1.7804 S 0 0 0 0 0 0 5.6493 6.2856 -2.8887 C 0 0 0 0 0 0 6.1162 4.9272 -2.3983 C 0 0 0 0 0 0 5.4987 3.7546 -2.8898 C 0 0 0 0 0 0 5.7785 2.5055 -2.3077 C 0 0 0 0 0 0 6.7114 2.4283 -1.2581 C 0 0 0 0 0 0 7.4018 3.5756 -0.8173 C 0 0 0 0 0 0 7.0947 4.8319 -1.3833 C 0 0 0 0 0 0 8.4178 3.4135 0.2954 C 0 0 0 0 0 0 9.1058 4.3883 0.6138 O 0 0 0 0 0 0 8.5316 2.1659 0.9237 N 0 0 0 0 0 0 6.2815 0.5017 -0.8382 H 0 0 0 0 0 0 7.7961 1.1874 0.4826 C 0 0 0 0 0 0 6.9445 1.2862 -0.6011 N 0 0 0 0 0 0 7.8203 -0.0396 1.0869 N 0 0 0 0 0 0 3.1071 3.2482 1.1938 H 0 0 0 0 0 0 4.2831 5.3541 0.6394 H 0 0 0 0 0 0 2.3212 5.4538 -3.2010 H 0 0 0 0 0 0 1.1690 3.3152 -2.6609 H 0 0 0 0 0 0 2.9253 1.3422 0.8277 H 0 0 0 0 0 0 3.4980 -0.7821 1.9146 H 0 0 0 0 0 0 2.3718 -2.0885 1.7906 H 0 0 0 0 0 0 3.4789 -2.8417 -0.0321 H 0 0 0 0 0 0 2.8918 -1.4685 -0.9315 H 0 0 0 0 0 0 5.2439 6.1940 -3.8964 H 0 0 0 0 0 0 6.4863 6.9823 -2.9350 H 0 0 0 0 0 0 4.7401 3.8133 -3.6553 H 0 0 0 0 0 0 5.2458 1.6201 -2.6297 H 0 0 0 0 0 0 7.5758 5.7180 -0.9954 H 0 0 0 0 0 0 7.0574 -0.7267 0.8997 H 0 0 0 0 0 0 8.2087 -0.1731 2.0003 H 0 0 0 0 0 0 5.7482 -1.6497 0.6423 O 0 5 0 0 0 0 0.0825 -0.4792 2.8309 O 0 5 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 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 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 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 28 1 0 0 0 26 27 2 0 0 0 28 30 2 0 0 0 29 31 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 M CHG 2 49 -1 50 -1 M END > ZINC01565334 > 10_S_9_16_12_11 > -82.8827 > 0.000114907 > 1 > 10_S_9_16_12_11 $$$$ ZINC01565334 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.5252 1.0625 -0.8311 C 0 0 0 0 0 0 3.7676 1.7088 -0.9780 C 0 0 0 0 0 0 3.8289 3.1167 -1.0164 C 0 0 0 0 0 0 2.6444 3.8733 -0.9333 C 0 0 0 0 0 0 1.4020 3.2243 -0.7861 C 0 0 0 0 0 0 1.3336 1.8155 -0.7155 C 0 0 0 0 0 0 0.0027 1.1328 -0.5555 C 0 0 0 0 0 0 -1.0275 1.6610 -0.9768 O 0 0 0 0 0 0 0.0440 -0.0082 0.1288 N 0 0 0 0 0 0 -1.0453 -0.8268 0.6237 C 0 0 1 0 0 0 -1.9769 -0.2595 0.6359 H 0 0 0 0 0 0 -1.2060 -2.0987 -0.2473 C 0 0 0 0 0 0 -1.6242 -1.8258 -1.7117 C 0 0 0 0 0 0 -1.7337 -3.0973 -2.5534 C 0 0 0 0 0 0 -2.8696 -3.4166 -2.9705 O 0 0 0 0 0 0 -0.6418 -1.1240 2.0799 C 0 0 0 0 0 0 0.5908 -1.1258 2.3364 O 0 0 0 0 0 0 5.3785 3.9511 -1.1688 S 0 0 0 0 0 0 6.5789 2.9427 -0.2545 C 0 0 0 0 0 0 7.8757 3.7168 -0.0839 C 0 0 0 0 0 0 8.3424 4.0481 1.2036 C 0 0 0 0 0 0 9.5476 4.7611 1.3543 C 0 0 0 0 0 0 10.2998 5.1634 0.2339 C 0 0 0 0 0 0 9.8198 4.8351 -1.0574 C 0 0 0 0 0 0 8.6172 4.1092 -1.2166 C 0 0 0 0 0 0 10.6047 5.2746 -2.1405 C 0 0 0 0 0 0 10.2212 5.0349 -3.4281 O 0 0 0 0 0 0 11.7469 5.9542 -1.9502 N 0 0 0 0 0 0 9.3461 4.6893 -3.4712 H 0 0 0 0 0 0 12.0915 6.1864 -0.6994 C 0 0 0 0 0 0 11.4466 5.8487 0.3982 N 0 0 0 0 0 0 13.2481 6.8742 -0.5177 N 0 0 0 0 0 0 2.4859 -0.0186 -0.8070 H 0 0 0 0 0 0 4.6579 1.1068 -1.0638 H 0 0 0 0 0 0 2.6850 4.9512 -0.9728 H 0 0 0 0 0 0 0.4914 3.8024 -0.7165 H 0 0 0 0 0 0 0.8756 -0.2545 0.6580 H 0 0 0 0 0 0 -0.2762 -2.6694 -0.2365 H 0 0 0 0 0 0 -1.9528 -2.7463 0.2135 H 0 0 0 0 0 0 -2.5776 -1.2992 -1.7353 H 0 0 0 0 0 0 -0.8977 -1.1792 -2.2003 H 0 0 0 0 0 0 6.1569 2.6759 0.7156 H 0 0 0 0 0 0 6.7745 2.0151 -0.7929 H 0 0 0 0 0 0 7.7777 3.7564 2.0780 H 0 0 0 0 0 0 9.9084 5.0137 2.3387 H 0 0 0 0 0 0 8.2381 3.8486 -2.1928 H 0 0 0 0 0 0 13.3863 7.2827 0.3906 H 0 0 0 0 0 0 13.6112 7.3505 -1.3260 H 0 0 0 0 0 0 -0.6759 -3.7168 -2.8050 O 0 5 0 0 0 0 -1.5481 -1.2710 2.9270 O 0 5 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 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 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 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 28 2 0 0 0 26 27 1 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 30 32 1 0 0 0 30 31 2 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 M CHG 2 49 -1 50 -1 M END > ZINC01565334 > 10_S_9_16_12_11 > -120.264 > 8.37765e-05 > 1 > 10_S_9_16_12_11 $$$$ ZINC01567047 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.0862 1.7066 -0.3791 C 0 0 0 0 0 0 2.1636 0.8037 -0.2958 C 0 0 0 0 0 0 1.9576 -0.5804 -0.4757 C 0 0 0 0 0 0 0.6499 -1.0504 -0.7461 C 0 0 0 0 0 0 -0.4263 -0.1438 -0.8280 C 0 0 0 0 0 0 -0.2227 1.2395 -0.6351 C 0 0 0 0 0 0 -1.3813 2.1947 -0.7462 C 0 0 0 0 0 0 -2.3628 1.9086 -1.4339 O 0 0 0 0 0 0 -1.2797 3.2939 -0.0004 N 0 0 0 0 0 0 -2.2690 4.3236 0.2581 C 0 0 2 0 0 0 -3.2704 3.9504 0.0394 H 0 0 0 0 0 0 -1.9818 5.5904 -0.5884 C 0 0 0 0 0 0 -2.1084 5.3879 -2.1175 C 0 0 0 0 0 0 -1.8622 6.6651 -2.9228 C 0 0 0 0 0 0 -0.7466 7.2202 -2.8068 O 0 0 0 0 0 0 -2.1715 4.5577 1.7768 C 0 0 0 0 0 0 -1.0613 4.3133 2.3168 O 0 0 0 0 0 0 3.0996 -1.4184 -0.3741 N 0 0 0 0 0 0 3.2409 -2.7469 -0.4928 C 0 0 0 0 0 0 2.3403 -3.5540 -0.7326 O 0 0 0 0 0 0 4.6665 -3.2048 -0.2988 C 0 0 0 0 0 0 4.9897 -4.5750 -0.3728 C 0 0 0 0 0 0 6.3198 -4.9800 -0.1887 C 0 0 0 0 0 0 7.2989 -4.0049 0.0652 C 0 0 0 0 0 0 6.8867 -2.6507 0.1222 C 0 0 0 0 0 0 5.6088 -2.2619 -0.0545 N 0 0 0 0 0 0 7.9455 -1.6135 0.3944 C 0 0 0 0 0 0 7.7065 -0.4072 0.4643 O 0 0 0 0 0 0 9.1896 -2.0921 0.5592 N 0 0 0 0 0 0 9.8913 -1.4005 0.7407 H 0 0 0 0 0 0 9.5063 -3.4482 0.4868 C 0 0 0 0 0 0 8.6403 -4.3820 0.2546 N 0 0 0 0 0 0 10.8375 -3.7121 0.6858 N 0 0 0 0 0 0 1.2677 2.7650 -0.2481 H 0 0 0 0 0 0 3.1502 1.1939 -0.0932 H 0 0 0 0 0 0 0.4396 -2.0973 -0.8964 H 0 0 0 0 0 0 -1.4222 -0.5066 -1.0391 H 0 0 0 0 0 0 -0.5682 3.3593 0.7216 H 0 0 0 0 0 0 -2.6733 6.3766 -0.2832 H 0 0 0 0 0 0 -0.9862 5.9697 -0.3544 H 0 0 0 0 0 0 -1.3915 4.6446 -2.4614 H 0 0 0 0 0 0 -3.0986 5.0031 -2.3593 H 0 0 0 0 0 0 3.9916 -0.9805 -0.1761 H 0 0 0 0 0 0 4.2150 -5.3025 -0.5694 H 0 0 0 0 0 0 6.5836 -6.0262 -0.2418 H 0 0 0 0 0 0 11.5592 -3.0356 0.8715 H 0 0 0 0 0 0 11.1752 -4.6624 0.6552 H 0 0 0 0 0 0 -2.7800 7.0548 -3.6796 O 0 5 0 0 0 0 -3.2033 4.9050 2.3902 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 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 2 0 0 0 14 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 32 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 46 1 0 0 0 33 47 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC01567047 > 10_R_9_16_12_11 > -38.7545 > 9.13165e-05 > 1 > 10_R_9_16_12_11 $$$$ ZINC01567047 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.1155 1.7782 -0.4041 C 0 0 0 0 0 0 2.2022 0.8855 -0.3161 C 0 0 0 0 0 0 2.0212 -0.4938 -0.5541 C 0 0 0 0 0 0 0.7317 -0.9650 -0.9007 C 0 0 0 0 0 0 -0.3523 -0.0697 -0.9883 C 0 0 0 0 0 0 -0.1765 1.3058 -0.7288 C 0 0 0 0 0 0 -1.3480 2.2451 -0.8408 C 0 0 0 0 0 0 -2.3001 1.9681 -1.5723 O 0 0 0 0 0 0 -1.2984 3.3110 -0.0436 N 0 0 0 0 0 0 -2.3357 4.2834 0.2491 C 0 0 2 0 0 0 -3.3172 3.8722 0.0093 H 0 0 0 0 0 0 -2.1090 5.5957 -0.5447 C 0 0 0 0 0 0 -2.2365 5.4486 -2.0804 C 0 0 0 0 0 0 -2.1023 6.7710 -2.8393 C 0 0 0 0 0 0 -1.1029 7.4848 -2.5996 O 0 0 0 0 0 0 -2.2595 4.4553 1.7774 C 0 0 0 0 0 0 -1.1473 4.2219 2.3185 O 0 0 0 0 0 0 3.1663 -1.3289 -0.4426 N 0 0 0 0 0 0 3.2788 -2.6658 -0.4548 C 0 0 0 0 0 0 2.3547 -3.4696 -0.5960 O 0 0 0 0 0 0 4.6939 -3.1553 -0.2614 C 0 0 0 0 0 0 4.9554 -4.5405 -0.1868 C 0 0 0 0 0 0 6.2704 -4.9860 -0.0027 C 0 0 0 0 0 0 7.2902 -4.0275 0.0993 C 0 0 0 0 0 0 6.9580 -2.6563 0.0134 C 0 0 0 0 0 0 5.6844 -2.2367 -0.1619 N 0 0 0 0 0 0 8.0977 -1.6488 0.1242 C 0 0 0 0 0 0 7.8562 -0.4437 0.0493 O 0 0 0 0 0 0 9.4036 -2.1356 0.3090 N 0 0 0 0 0 0 8.7643 -5.3439 0.3349 H 0 0 0 0 0 0 9.5870 -3.4115 0.3762 C 0 0 0 0 0 0 8.5813 -4.3555 0.2769 N 0 0 0 0 0 0 10.8468 -3.9130 0.5572 N 0 0 0 0 0 0 1.2760 2.8323 -0.2214 H 0 0 0 0 0 0 3.1750 1.2789 -0.0591 H 0 0 0 0 0 0 0.5392 -2.0051 -1.1093 H 0 0 0 0 0 0 -1.3338 -0.4358 -1.2544 H 0 0 0 0 0 0 -0.6082 3.3645 0.7003 H 0 0 0 0 0 0 -2.8335 6.3366 -0.2048 H 0 0 0 0 0 0 -1.1304 6.0100 -0.2988 H 0 0 0 0 0 0 -1.4696 4.7760 -2.4601 H 0 0 0 0 0 0 -3.1974 4.9992 -2.3286 H 0 0 0 0 0 0 4.0636 -0.8819 -0.2951 H 0 0 0 0 0 0 4.1400 -5.2459 -0.2696 H 0 0 0 0 0 0 6.4820 -6.0433 0.0576 H 0 0 0 0 0 0 11.6259 -3.2752 0.6397 H 0 0 0 0 0 0 11.1141 -4.8793 0.6307 H 0 0 0 0 0 0 -2.9846 7.0387 -3.6861 O 0 5 0 0 0 0 -3.3084 4.7391 2.3945 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 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 2 0 0 0 14 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 29 1 0 0 0 27 28 2 0 0 0 29 31 2 0 0 0 30 32 1 0 0 0 31 33 1 0 0 0 31 32 1 0 0 0 33 46 1 0 0 0 33 47 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC01567047 > 10_R_9_16_12_11 > -31.9411 > 4.66285e-05 > 1 > 10_R_9_16_12_11 $$$$ ZINC01567047 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.0790 1.7604 -0.3839 C 0 0 0 0 0 0 2.1689 0.8723 -0.3157 C 0 0 0 0 0 0 1.9650 -0.5221 -0.3837 C 0 0 0 0 0 0 0.6457 -1.0175 -0.5211 C 0 0 0 0 0 0 -0.4432 -0.1253 -0.5876 C 0 0 0 0 0 0 -0.2398 1.2687 -0.5087 C 0 0 0 0 0 0 -1.4119 2.2084 -0.5995 C 0 0 0 0 0 0 -2.4363 1.8753 -1.1974 O 0 0 0 0 0 0 -1.2642 3.3526 0.0654 N 0 0 0 0 0 0 -2.2304 4.4038 0.3188 C 0 0 2 0 0 0 -3.2456 4.0285 0.1832 H 0 0 0 0 0 0 -1.9818 5.6125 -0.6196 C 0 0 0 0 0 0 -2.1931 5.3159 -2.1234 C 0 0 0 0 0 0 -1.9205 6.5237 -3.0205 C 0 0 0 0 0 0 -2.8878 7.0005 -3.6557 O 0 0 0 0 0 0 -2.0352 4.7272 1.8115 C 0 0 0 0 0 0 -0.8931 4.5074 2.2930 O 0 0 0 0 0 0 3.1204 -1.3441 -0.3018 N 0 0 0 0 0 0 3.2687 -2.6710 -0.4300 C 0 0 0 0 0 0 2.3682 -3.4796 -0.6605 O 0 0 0 0 0 0 4.7020 -3.1373 -0.2831 C 0 0 0 0 0 0 5.0139 -4.5018 -0.4708 C 0 0 0 0 0 0 6.3462 -4.9405 -0.3401 C 0 0 0 0 0 0 7.3520 -4.0097 -0.0211 C 0 0 0 0 0 0 6.9470 -2.6549 0.1541 C 0 0 0 0 0 0 5.6649 -2.2250 0.0262 N 0 0 0 0 0 0 7.9924 -1.7654 0.4754 C 0 0 0 0 0 0 7.6762 -0.4539 0.6566 O 0 0 0 0 0 0 9.2741 -2.1565 0.6058 N 0 0 0 0 0 0 6.7373 -0.4030 0.5343 H 0 0 0 0 0 0 9.5058 -3.4426 0.4191 C 0 0 0 0 0 0 8.6391 -4.3909 0.1098 N 0 0 0 0 0 0 10.7923 -3.8432 0.5481 N 0 0 0 0 0 0 1.2570 2.8269 -0.3426 H 0 0 0 0 0 0 3.1612 1.2854 -0.2145 H 0 0 0 0 0 0 0.4326 -2.0732 -0.5764 H 0 0 0 0 0 0 -1.4486 -0.5067 -0.6969 H 0 0 0 0 0 0 -0.5074 3.4631 0.7339 H 0 0 0 0 0 0 -2.6495 6.4240 -0.3277 H 0 0 0 0 0 0 -0.9717 5.9942 -0.4645 H 0 0 0 0 0 0 -1.5299 4.5171 -2.4500 H 0 0 0 0 0 0 -3.2110 4.9675 -2.2951 H 0 0 0 0 0 0 4.0022 -0.8844 -0.1315 H 0 0 0 0 0 0 4.2217 -5.1971 -0.7150 H 0 0 0 0 0 0 6.6031 -5.9793 -0.4810 H 0 0 0 0 0 0 11.4884 -3.1159 0.5449 H 0 0 0 0 0 0 11.0259 -4.7429 0.1649 H 0 0 0 0 0 0 -0.7409 6.9352 -3.0940 O 0 5 0 0 0 0 -3.0250 5.1153 2.4677 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 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 2 0 0 0 14 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 29 2 0 0 0 27 28 1 0 0 0 28 30 1 0 0 0 29 31 1 0 0 0 31 33 1 0 0 0 31 32 2 0 0 0 33 46 1 0 0 0 33 47 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC01567047 > 10_R_9_16_12_11 > -66.0978 > 5.73516e-05 > 1 > 10_R_9_16_12_11 $$$$ ZINC01568867 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.3594 3.3026 5.1892 C 0 0 0 0 0 0 -2.9230 2.9942 3.8851 C 0 0 0 0 0 0 -1.6815 2.3464 3.6797 C 0 0 0 0 0 0 -0.8933 2.0114 4.8052 C 0 0 0 0 0 0 -1.3290 2.3267 6.1058 C 0 0 0 0 0 0 -2.5687 2.9737 6.3116 C 0 0 0 0 0 0 -3.0199 3.3665 7.6942 C 0 0 0 0 0 0 -3.8216 4.2892 7.8509 O 0 0 0 0 0 0 -2.5324 2.6198 8.6838 N 0 0 0 0 0 0 -2.8132 2.6690 10.1064 C 0 0 2 0 0 0 -3.7810 3.1401 10.2829 H 0 0 0 0 0 0 -1.7026 3.4449 10.8618 C 0 0 0 0 0 0 -1.5850 4.9424 10.4899 C 0 0 0 0 0 0 -0.4725 5.6667 11.2490 C 0 0 0 0 0 0 -0.8120 6.5589 12.0585 O 0 0 0 0 0 0 -2.9236 1.1889 10.5138 C 0 0 0 0 0 0 -2.2673 0.3637 9.8265 O 0 0 0 0 0 0 -1.1698 2.0910 2.3681 N 0 0 0 0 0 0 0.1897 2.6128 2.1186 C 0 0 0 0 0 0 0.3724 3.4014 0.8305 C 0 0 0 0 0 0 -0.3598 4.5882 0.5879 C 0 0 0 0 0 0 -0.2224 5.2845 -0.5640 N 0 0 0 0 0 0 0.6603 4.8005 -1.4681 C 0 0 0 0 0 0 1.3961 3.6107 -1.2182 C 0 0 0 0 0 0 1.2526 2.9049 -0.0708 N 0 0 0 0 0 0 2.3499 3.1428 -2.2830 C 0 0 0 0 0 0 3.0233 2.1167 -2.1791 O 0 0 0 0 0 0 2.4180 3.9221 -3.3745 N 0 0 0 0 0 0 3.0560 3.6135 -4.0846 H 0 0 0 0 0 0 1.6592 5.0816 -3.5390 C 0 0 0 0 0 0 0.8165 5.5231 -2.6622 N 0 0 0 0 0 0 1.8891 5.7201 -4.7358 N 0 0 0 0 0 0 -1.9074 1.4349 1.4247 C 0 0 0 0 0 0 -3.1160 1.2273 1.5406 O 0 0 0 0 0 0 -1.2209 0.9094 0.1520 C 0 0 0 0 0 0 -2.0620 -0.5083 -0.5421 Cl 0 0 0 0 0 0 -4.3029 3.8087 5.3372 H 0 0 0 0 0 0 -3.5461 3.2742 3.0484 H 0 0 0 0 0 0 0.0604 1.5184 4.6893 H 0 0 0 0 0 0 -0.6979 2.0810 6.9496 H 0 0 0 0 0 0 -2.0726 1.7358 8.4878 H 0 0 0 0 0 0 -1.8914 3.3670 11.9331 H 0 0 0 0 0 0 -0.7411 2.9563 10.6982 H 0 0 0 0 0 0 -1.3746 5.0551 9.4281 H 0 0 0 0 0 0 -2.5316 5.4483 10.6770 H 0 0 0 0 0 0 0.4912 3.2862 2.9228 H 0 0 0 0 0 0 0.8954 1.7817 2.1529 H 0 0 0 0 0 0 -1.0627 4.9717 1.3136 H 0 0 0 0 0 0 2.5355 5.4390 -5.4543 H 0 0 0 0 0 0 1.3953 6.5737 -4.9558 H 0 0 0 0 0 0 -0.1962 0.5991 0.3511 H 0 0 0 0 0 0 -1.2151 1.6857 -0.6113 H 0 0 0 0 0 0 0.7091 5.3502 10.9850 O 0 5 0 0 0 0 -3.6970 0.8872 11.4477 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 53 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 31 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 51 1 0 0 0 35 52 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC01568867 > 10_R_9_16_12_11 > 20.4509 > 0.000105135 > 1 > 10_R_9_16_12_11 $$$$ ZINC01568867 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.2590 2.6625 3.8415 C 0 0 0 0 0 0 -2.9008 1.8626 2.7404 C 0 0 0 0 0 0 -2.0628 0.7366 2.9211 C 0 0 0 0 0 0 -1.6977 0.3509 4.2321 C 0 0 0 0 0 0 -2.0485 1.1602 5.3299 C 0 0 0 0 0 0 -2.7749 2.3555 5.1289 C 0 0 0 0 0 0 -2.9673 3.3361 6.2483 C 0 0 0 0 0 0 -4.0117 3.9791 6.3671 O 0 0 0 0 0 0 -1.8779 3.5043 6.9937 N 0 0 0 0 0 0 -1.6732 4.3464 8.1559 C 0 0 2 0 0 0 -2.5961 4.8416 8.4602 H 0 0 0 0 0 0 -0.5663 5.3815 7.8264 C 0 0 0 0 0 0 -0.9988 6.4779 6.8122 C 0 0 0 0 0 0 0.0787 6.9463 5.8300 C 0 0 0 0 0 0 1.0203 6.1832 5.5231 O 0 0 0 0 0 0 -1.2317 3.3804 9.2717 C 0 0 0 0 0 0 -0.6666 2.3131 8.9196 O 0 0 0 0 0 0 -1.4099 0.1496 1.7916 N 0 0 0 0 0 0 0.0680 0.2058 1.8241 C 0 0 0 0 0 0 0.5555 1.6186 2.0902 C 0 0 0 0 0 0 1.0142 1.9964 3.3764 C 0 0 0 0 0 0 1.2293 3.2857 3.7044 N 0 0 0 0 0 0 0.9613 4.1925 2.7374 C 0 0 0 0 0 0 0.5755 3.8199 1.4276 C 0 0 0 0 0 0 0.3827 2.5145 1.0889 N 0 0 0 0 0 0 0.3436 4.9372 0.4250 C 0 0 0 0 0 0 0.1271 4.6466 -0.7575 O 0 0 0 0 0 0 0.3690 6.2635 0.8796 N 0 0 0 0 0 0 1.0933 5.7140 4.0527 H 0 0 0 0 0 0 0.6505 6.4815 2.1306 C 0 0 0 0 0 0 0.9977 5.4928 3.0271 N 0 0 0 0 0 0 0.6085 7.7469 2.6507 N 0 0 0 0 0 0 -2.1133 -0.2431 0.6968 C 0 0 0 0 0 0 -3.3223 -0.4804 0.7419 O 0 0 0 0 0 0 -1.3742 -0.4563 -0.6347 C 0 0 0 0 0 0 -2.4733 -0.8819 -1.9815 Cl 0 0 0 0 0 0 -3.8259 3.5704 3.6899 H 0 0 0 0 0 0 -3.1891 2.1847 1.7501 H 0 0 0 0 0 0 -1.0689 -0.5089 4.4056 H 0 0 0 0 0 0 -1.6960 0.9058 6.3218 H 0 0 0 0 0 0 -1.1353 2.8213 6.9330 H 0 0 0 0 0 0 -0.2508 5.8707 8.7480 H 0 0 0 0 0 0 0.3158 4.8436 7.4756 H 0 0 0 0 0 0 -1.8162 6.1096 6.1943 H 0 0 0 0 0 0 -1.3943 7.3408 7.3460 H 0 0 0 0 0 0 0.4269 -0.4514 2.6160 H 0 0 0 0 0 0 0.5645 -0.1470 0.9237 H 0 0 0 0 0 0 1.1311 1.2741 4.1708 H 0 0 0 0 0 0 0.1870 8.5083 2.1541 H 0 0 0 0 0 0 0.4885 7.8807 3.6766 H 0 0 0 0 0 0 -0.6559 -1.2690 -0.5466 H 0 0 0 0 0 0 -0.8518 0.4601 -0.9148 H 0 0 0 0 0 0 -0.0838 8.0484 5.2619 O 0 5 0 0 0 0 -1.4858 3.6994 10.4532 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 53 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 28 1 0 0 0 26 27 2 0 0 0 28 30 2 0 0 0 29 31 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 51 1 0 0 0 35 52 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC01568867 > 10_R_9_16_12_11 > -31.5645 > 0.000139538 > 1 > 10_R_9_16_12_11 $$$$ ZINC01568867 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.4538 3.1041 5.0898 C 0 0 0 0 0 0 -2.9627 2.7744 3.8107 C 0 0 0 0 0 0 -1.6730 2.2100 3.6634 C 0 0 0 0 0 0 -0.8954 1.9716 4.8201 C 0 0 0 0 0 0 -1.3859 2.3085 6.0945 C 0 0 0 0 0 0 -2.6706 2.8780 6.2421 C 0 0 0 0 0 0 -3.1723 3.3071 7.5950 C 0 0 0 0 0 0 -4.0038 4.2109 7.6960 O 0 0 0 0 0 0 -2.6787 2.6189 8.6226 N 0 0 0 0 0 0 -2.9353 2.7602 10.0428 C 0 0 2 0 0 0 -3.8894 3.2628 10.2071 H 0 0 0 0 0 0 -1.7908 3.5567 10.7231 C 0 0 0 0 0 0 -1.6346 5.0190 10.2408 C 0 0 0 0 0 0 -0.4208 5.7222 10.8473 C 0 0 0 0 0 0 -0.6254 6.5165 11.7921 O 0 0 0 0 0 0 -3.0627 1.3113 10.5445 C 0 0 0 0 0 0 -2.4089 0.4383 9.9171 O 0 0 0 0 0 0 -1.1021 1.9520 2.3784 N 0 0 0 0 0 0 0.2189 2.5727 2.1508 C 0 0 0 0 0 0 0.3648 3.3563 0.8535 C 0 0 0 0 0 0 -0.4835 4.4452 0.5627 C 0 0 0 0 0 0 -0.3931 5.1446 -0.5820 N 0 0 0 0 0 0 0.5691 4.7786 -1.4586 C 0 0 0 0 0 0 1.4237 3.6726 -1.1377 C 0 0 0 0 0 0 1.3281 2.9537 0.0051 N 0 0 0 0 0 0 2.3892 3.3807 -2.1156 C 0 0 0 0 0 0 3.2399 2.3448 -1.8651 O 0 0 0 0 0 0 2.5267 4.0447 -3.2652 N 0 0 0 0 0 0 3.0338 2.0266 -0.9966 H 0 0 0 0 0 0 1.6642 5.0412 -3.4330 C 0 0 0 0 0 0 0.7020 5.4487 -2.6139 N 0 0 0 0 0 0 1.7773 5.7171 -4.5672 N 0 0 0 0 0 0 -1.7576 1.2169 1.4336 C 0 0 0 0 0 0 -2.9540 0.9381 1.5084 O 0 0 0 0 0 0 -0.9867 0.6983 0.2077 C 0 0 0 0 0 0 -1.6724 -0.8234 -0.4315 Cl 0 0 0 0 0 0 -4.4323 3.5511 5.1958 H 0 0 0 0 0 0 -3.5818 2.9774 2.9491 H 0 0 0 0 0 0 0.0936 1.5437 4.7498 H 0 0 0 0 0 0 -0.7610 2.1463 6.9631 H 0 0 0 0 0 0 -2.1999 1.7365 8.4741 H 0 0 0 0 0 0 -1.9599 3.5623 11.8005 H 0 0 0 0 0 0 -0.8475 3.0281 10.5780 H 0 0 0 0 0 0 -1.5139 5.0558 9.1600 H 0 0 0 0 0 0 -2.5326 5.5893 10.4746 H 0 0 0 0 0 0 0.4501 3.2795 2.9500 H 0 0 0 0 0 0 0.9855 1.7994 2.2165 H 0 0 0 0 0 0 -1.2527 4.7584 1.2561 H 0 0 0 0 0 0 2.5068 5.4923 -5.2233 H 0 0 0 0 0 0 1.1827 6.5095 -4.7475 H 0 0 0 0 0 0 0.0548 0.4919 0.4476 H 0 0 0 0 0 0 -1.0302 1.4330 -0.5946 H 0 0 0 0 0 0 0.6963 5.4872 10.3339 O 0 5 0 0 0 0 -3.8450 1.0784 11.4906 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 53 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 28 2 0 0 0 26 27 1 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 30 32 1 0 0 0 30 31 2 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 51 1 0 0 0 35 52 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC01568867 > 10_R_9_16_12_11 > -47.3376 > 5.71472e-05 > 1 > 10_R_9_16_12_11 $$$$ ZINC01573662 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.4821 -1.7996 -1.1336 C 0 0 0 0 0 0 3.4750 -1.3206 -0.0718 C 0 0 0 0 0 0 4.5275 -1.9504 0.0558 O 0 0 0 0 0 0 3.1855 -0.2174 0.6644 N 0 0 0 0 0 0 3.9508 0.1150 1.8778 C 0 0 0 0 0 0 4.1993 -1.0416 2.8367 C 0 0 0 0 0 0 5.5084 -1.4812 3.1470 C 0 0 0 0 0 0 5.7356 -2.4934 4.0175 N 0 0 0 0 0 0 4.6434 -3.0765 4.5650 C 0 0 0 0 0 0 3.3298 -2.6330 4.2488 C 0 0 0 0 0 0 3.1032 -1.6096 3.3928 N 0 0 0 0 0 0 2.1761 -3.3428 4.9015 C 0 0 0 0 0 0 0.9981 -3.0427 4.7061 O 0 0 0 0 0 0 2.5145 -4.3443 5.7290 N 0 0 0 0 0 0 1.7435 -4.8186 6.1615 H 0 0 0 0 0 0 3.8340 -4.7158 5.9868 C 0 0 0 0 0 0 4.8647 -4.1383 5.4590 N 0 0 0 0 0 0 3.9414 -5.7669 6.8685 N 0 0 0 0 0 0 2.0677 0.6100 0.3682 C 0 0 0 0 0 0 0.9894 0.6871 1.2765 C 0 0 0 0 0 0 -0.1108 1.5211 0.9961 C 0 0 0 0 0 0 -0.1417 2.2994 -0.1818 C 0 0 0 0 0 0 0.9385 2.2138 -1.0904 C 0 0 0 0 0 0 2.0401 1.3813 -0.8150 C 0 0 0 0 0 0 -1.3306 3.1748 -0.4738 C 0 0 0 0 0 0 -2.4416 2.8922 -0.0221 O 0 0 0 0 0 0 -1.0584 4.2759 -1.1717 N 0 0 0 0 0 0 -1.9160 5.4040 -1.4824 C 0 0 2 0 0 0 -2.7666 5.4338 -0.8002 H 0 0 0 0 0 0 -2.4156 5.3261 -2.9479 C 0 0 0 0 0 0 -3.3296 4.1157 -3.2542 C 0 0 0 0 0 0 -3.8125 4.0739 -4.7047 C 0 0 0 0 0 0 -5.0451 4.1593 -4.9048 O 0 0 0 0 0 0 -1.0306 6.6302 -1.1936 C 0 0 0 0 0 0 0.2126 6.4702 -1.3085 O 0 0 0 0 0 0 2.5060 -1.1467 -2.0055 H 0 0 0 0 0 0 2.7329 -2.8086 -1.4593 H 0 0 0 0 0 0 1.4663 -1.8185 -0.7375 H 0 0 0 0 0 0 4.9105 0.5214 1.5578 H 0 0 0 0 0 0 3.4641 0.9163 2.4350 H 0 0 0 0 0 0 6.3759 -1.0193 2.6994 H 0 0 0 0 0 0 3.1814 -6.2631 7.3038 H 0 0 0 0 0 0 4.8510 -6.1236 7.1234 H 0 0 0 0 0 0 0.9953 0.1017 2.1857 H 0 0 0 0 0 0 -0.9409 1.5732 1.6867 H 0 0 0 0 0 0 0.9229 2.7915 -2.0052 H 0 0 0 0 0 0 2.8593 1.3467 -1.5182 H 0 0 0 0 0 0 -0.0961 4.5734 -1.3029 H 0 0 0 0 0 0 -2.9612 6.2417 -3.1791 H 0 0 0 0 0 0 -1.5611 5.3153 -3.6260 H 0 0 0 0 0 0 -2.8012 3.1836 -3.0629 H 0 0 0 0 0 0 -4.1949 4.1265 -2.5923 H 0 0 0 0 0 0 -2.9506 3.9174 -5.5984 O 0 5 0 0 0 0 -1.5823 7.6794 -0.7987 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 34 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 34 35 2 0 0 0 34 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC01573662 > 28_R_27_34_30_29 > 9.82935 > 9.17437e-05 > 1 > 28_R_27_34_30_29 $$$$ ZINC01573662 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.5444 -2.6497 -0.8170 C 0 0 0 0 0 0 0.9341 -2.6142 0.6632 C 0 0 0 0 0 0 1.4788 -3.6149 1.1295 O 0 0 0 0 0 0 0.6547 -1.5093 1.4045 N 0 0 0 0 0 0 0.9579 -1.4373 2.8448 C 0 0 0 0 0 0 2.3801 -1.8045 3.2499 C 0 0 0 0 0 0 3.4991 -1.3211 2.5245 C 0 0 0 0 0 0 4.7711 -1.6333 2.8700 N 0 0 0 0 0 0 4.8938 -2.4325 3.9526 C 0 0 0 0 0 0 3.7921 -2.9141 4.6960 C 0 0 0 0 0 0 2.5210 -2.5911 4.3462 N 0 0 0 0 0 0 4.0929 -3.7976 5.8960 C 0 0 0 0 0 0 3.1695 -4.2377 6.5831 O 0 0 0 0 0 0 5.4380 -4.0832 6.1896 N 0 0 0 0 0 0 6.8350 -2.3835 3.7490 H 0 0 0 0 0 0 6.3619 -3.5850 5.4352 C 0 0 0 0 0 0 6.1233 -2.7774 4.3407 N 0 0 0 0 0 0 7.6813 -3.8494 5.7040 N 0 0 0 0 0 0 0.0849 -0.3416 0.8294 C 0 0 0 0 0 0 -1.2071 0.0746 1.2168 C 0 0 0 0 0 0 -1.7615 1.2499 0.6723 C 0 0 0 0 0 0 -1.0277 2.0315 -0.2464 C 0 0 0 0 0 0 0.2652 1.6086 -0.6315 C 0 0 0 0 0 0 0.8234 0.4362 -0.0901 C 0 0 0 0 0 0 -1.6362 3.2769 -0.8311 C 0 0 0 0 0 0 -2.8582 3.3812 -0.9489 O 0 0 0 0 0 0 -0.7624 4.2371 -1.1254 N 0 0 0 0 0 0 -0.9983 5.5984 -1.5647 C 0 0 2 0 0 0 -2.0227 5.9000 -1.3425 H 0 0 0 0 0 0 -0.7204 5.7329 -3.0838 C 0 0 0 0 0 0 -1.6677 4.9091 -3.9882 C 0 0 0 0 0 0 -1.3253 5.0182 -5.4739 C 0 0 0 0 0 0 -2.1338 5.6279 -6.2092 O 0 0 0 0 0 0 -0.0486 6.4345 -0.6874 C 0 0 0 0 0 0 0.9939 5.8607 -0.2765 O 0 0 0 0 0 0 1.2189 -2.0310 -1.4078 H 0 0 0 0 0 0 0.6027 -3.6684 -1.1996 H 0 0 0 0 0 0 -0.4765 -2.2967 -0.9659 H 0 0 0 0 0 0 0.7650 -0.4320 3.2221 H 0 0 0 0 0 0 0.2590 -2.0943 3.3644 H 0 0 0 0 0 0 3.3726 -0.6823 1.6624 H 0 0 0 0 0 0 7.9270 -4.4314 6.4918 H 0 0 0 0 0 0 8.4804 -3.5132 5.1926 H 0 0 0 0 0 0 -1.7829 -0.5025 1.9254 H 0 0 0 0 0 0 -2.7544 1.5670 0.9593 H 0 0 0 0 0 0 0.8337 2.1890 -1.3466 H 0 0 0 0 0 0 1.8209 0.1483 -0.3883 H 0 0 0 0 0 0 0.1895 4.1868 -0.7750 H 0 0 0 0 0 0 -0.7998 6.7843 -3.3625 H 0 0 0 0 0 0 0.3130 5.4518 -3.2919 H 0 0 0 0 0 0 -1.6220 3.8537 -3.7263 H 0 0 0 0 0 0 -2.6990 5.2251 -3.8351 H 0 0 0 0 0 0 -0.2780 4.4575 -5.8675 O 0 5 0 0 0 0 -0.3952 7.5943 -0.3783 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 34 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 34 35 2 0 0 0 34 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC01573662 > 28_R_27_34_30_29 > -7.23268 > 8.14527e-05 > 1 > 28_R_27_34_30_29 $$$$ ZINC01573662 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.6668 -1.6350 -1.1459 C 0 0 0 0 0 0 3.4881 -1.1768 0.0617 C 0 0 0 0 0 0 4.5591 -1.7476 0.2765 O 0 0 0 0 0 0 3.0328 -0.1539 0.8307 N 0 0 0 0 0 0 3.6359 0.1786 2.1337 C 0 0 0 0 0 0 4.0411 -0.9993 3.0119 C 0 0 0 0 0 0 5.3964 -1.2777 3.2877 C 0 0 0 0 0 0 5.7830 -2.3000 4.0713 N 0 0 0 0 0 0 4.8062 -3.0826 4.5835 C 0 0 0 0 0 0 3.4353 -2.7817 4.2910 C 0 0 0 0 0 0 3.0411 -1.7439 3.5181 N 0 0 0 0 0 0 2.5082 -3.6585 4.8768 C 0 0 0 0 0 0 1.1870 -3.4262 4.6344 O 0 0 0 0 0 0 2.8340 -4.6960 5.6521 N 0 0 0 0 0 0 1.1467 -2.6664 4.0677 H 0 0 0 0 0 0 4.1390 -4.8536 5.8410 C 0 0 0 0 0 0 5.1403 -4.1226 5.3656 N 0 0 0 0 0 0 4.4896 -5.8760 6.6085 N 0 0 0 0 0 0 1.8976 0.6125 0.4538 C 0 0 0 0 0 0 0.7107 0.5331 1.2146 C 0 0 0 0 0 0 -0.4061 1.3154 0.8622 C 0 0 0 0 0 0 -0.3455 2.1969 -0.2385 C 0 0 0 0 0 0 0.8422 2.2656 -1.0024 C 0 0 0 0 0 0 1.9605 1.4846 -0.6553 C 0 0 0 0 0 0 -1.5464 3.0243 -0.6055 C 0 0 0 0 0 0 -2.6840 2.6194 -0.3609 O 0 0 0 0 0 0 -1.2613 4.2165 -1.1243 N 0 0 0 0 0 0 -2.1473 5.3225 -1.4300 C 0 0 2 0 0 0 -3.1033 5.2018 -0.9186 H 0 0 0 0 0 0 -2.3704 5.4279 -2.9601 C 0 0 0 0 0 0 -3.1016 4.2169 -3.5868 C 0 0 0 0 0 0 -3.2519 4.3252 -5.1041 C 0 0 0 0 0 0 -4.4045 4.5009 -5.5586 O 0 0 0 0 0 0 -1.4282 6.5431 -0.8264 C 0 0 0 0 0 0 -0.1738 6.4779 -0.7452 O 0 0 0 0 0 0 2.7403 -0.9120 -1.9578 H 0 0 0 0 0 0 3.0341 -2.5928 -1.5136 H 0 0 0 0 0 0 1.6161 -1.7586 -0.8821 H 0 0 0 0 0 0 4.5171 0.7886 1.9331 H 0 0 0 0 0 0 2.9697 0.8167 2.7157 H 0 0 0 0 0 0 6.1879 -0.6761 2.8654 H 0 0 0 0 0 0 3.7871 -6.4980 6.9731 H 0 0 0 0 0 0 5.4615 -6.0847 6.7647 H 0 0 0 0 0 0 0.6469 -0.1267 2.0673 H 0 0 0 0 0 0 -1.3186 1.2539 1.4388 H 0 0 0 0 0 0 0.8961 2.9250 -1.8590 H 0 0 0 0 0 0 2.8617 1.5701 -1.2451 H 0 0 0 0 0 0 -0.3169 4.5851 -1.0635 H 0 0 0 0 0 0 -2.9470 6.3297 -3.1691 H 0 0 0 0 0 0 -1.4114 5.5702 -3.4604 H 0 0 0 0 0 0 -2.5571 3.2966 -3.3837 H 0 0 0 0 0 0 -4.0876 4.1027 -3.1379 H 0 0 0 0 0 0 -2.2185 4.1921 -5.7972 O 0 5 0 0 0 0 -2.1246 7.4839 -0.3897 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 34 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 34 35 2 0 0 0 34 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC01573662 > 28_R_27_34_30_29 > -61.5366 > 7.73817e-05 > 1 > 28_R_27_34_30_29 $$$$ ZINC01576606 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.4667 2.5312 0.2311 C 0 0 0 0 0 0 1.6302 1.9598 0.7838 C 0 0 0 0 0 0 1.9509 0.6063 0.5320 C 0 0 0 0 0 0 1.0836 -0.1677 -0.2749 C 0 0 0 0 0 0 -0.0777 0.4076 -0.8253 C 0 0 0 0 0 0 -0.4004 1.7584 -0.5756 C 0 0 0 0 0 0 -1.6244 2.3637 -1.2101 C 0 0 0 0 0 0 -2.0795 1.8923 -2.2538 O 0 0 0 0 0 0 -2.1864 3.3611 -0.5296 N 0 0 0 0 0 0 -3.4410 4.0465 -0.7816 C 0 0 2 0 0 0 -4.0896 3.4287 -1.4042 H 0 0 0 0 0 0 -3.1973 5.4121 -1.4745 C 0 0 0 0 0 0 -2.5829 5.3154 -2.8919 C 0 0 0 0 0 0 -2.4036 6.6727 -3.5746 C 0 0 0 0 0 0 -1.6887 7.5237 -2.9997 O 0 0 0 0 0 0 -4.0929 4.1571 0.6084 C 0 0 0 0 0 0 -3.3154 4.1759 1.5976 O 0 0 0 0 0 0 3.1452 0.0359 1.0600 N 0 0 0 0 0 0 4.4184 0.7399 0.8183 C 0 0 0 0 0 0 5.4625 0.6594 1.9239 C 0 0 0 0 0 0 6.7115 0.0477 1.7078 C 0 0 0 0 0 0 7.6385 0.0158 2.7616 C 0 0 0 0 0 0 7.2963 0.6068 3.9903 C 0 0 0 0 0 0 6.0160 1.2067 4.1034 C 0 0 0 0 0 0 5.1272 1.2410 3.0906 N 0 0 0 0 0 0 5.6565 1.8287 5.4282 C 0 0 0 0 0 0 4.5768 2.3769 5.6538 O 0 0 0 0 0 0 6.6059 1.7496 6.3750 N 0 0 0 0 0 0 6.3624 2.1642 7.2536 H 0 0 0 0 0 0 7.8437 1.1407 6.1741 C 0 0 0 0 0 0 8.2083 0.5902 5.0609 N 0 0 0 0 0 0 8.6577 1.1768 7.2777 N 0 0 0 0 0 0 3.0684 -1.1080 1.7742 C 0 0 0 0 0 0 4.0143 -1.8582 2.0252 O 0 0 0 0 0 0 0.2428 3.5721 0.4238 H 0 0 0 0 0 0 2.2639 2.5733 1.4088 H 0 0 0 0 0 0 1.3067 -1.2005 -0.4981 H 0 0 0 0 0 0 -0.7297 -0.1830 -1.4537 H 0 0 0 0 0 0 -1.9137 3.5503 0.4304 H 0 0 0 0 0 0 -4.1481 5.9420 -1.5425 H 0 0 0 0 0 0 -2.5602 6.0345 -0.8446 H 0 0 0 0 0 0 -1.6029 4.8440 -2.8481 H 0 0 0 0 0 0 -3.2065 4.6831 -3.5229 H 0 0 0 0 0 0 4.8428 0.3244 -0.0953 H 0 0 0 0 0 0 4.2531 1.7951 0.6052 H 0 0 0 0 0 0 6.9481 -0.4076 0.7586 H 0 0 0 0 0 0 8.6001 -0.4570 2.6270 H 0 0 0 0 0 0 8.4348 1.5865 8.1693 H 0 0 0 0 0 0 9.5767 0.7625 7.2415 H 0 0 0 0 0 0 2.0282 -1.3276 2.0630 H 0 0 0 0 0 0 -2.9503 6.8329 -4.6892 O 0 5 0 0 0 0 -5.3404 4.1478 0.6796 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 18 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 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 31 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 33 34 2 0 0 0 33 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC01576606 > 10_R_9_16_12_11 > -43.3295 > 8.55412e-05 > 1 > 10_R_9_16_12_11 $$$$ ZINC01576606 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.2734 2.6024 0.9056 C 0 0 0 0 0 0 0.5408 2.2333 1.9944 C 0 0 0 0 0 0 1.2669 1.0199 1.9698 C 0 0 0 0 0 0 1.1566 0.1821 0.8325 C 0 0 0 0 0 0 0.3387 0.5525 -0.2512 C 0 0 0 0 0 0 -0.3867 1.7618 -0.2258 C 0 0 0 0 0 0 -1.2205 2.1569 -1.4161 C 0 0 0 0 0 0 -0.9808 1.6815 -2.5274 O 0 0 0 0 0 0 -2.2392 2.9719 -1.1522 N 0 0 0 0 0 0 -3.3102 3.4196 -2.0219 C 0 0 2 0 0 0 -3.4431 2.7180 -2.8465 H 0 0 0 0 0 0 -3.0166 4.8361 -2.5803 C 0 0 0 0 0 0 -1.7860 4.9176 -3.5157 C 0 0 0 0 0 0 -1.5366 6.3178 -4.0782 C 0 0 0 0 0 0 -1.3414 7.2459 -3.2620 O 0 0 0 0 0 0 -4.5622 3.3391 -1.1294 C 0 0 0 0 0 0 -4.3792 3.4438 0.1118 O 0 0 0 0 0 0 2.1264 0.6735 3.0574 N 0 0 0 0 0 0 3.0142 1.7118 3.6109 C 0 0 0 0 0 0 4.4960 1.3611 3.5993 C 0 0 0 0 0 0 5.1006 0.8481 2.4339 C 0 0 0 0 0 0 6.4681 0.5435 2.4584 C 0 0 0 0 0 0 7.1810 0.7721 3.6464 C 0 0 0 0 0 0 6.5029 1.3039 4.7683 C 0 0 0 0 0 0 5.1839 1.6012 4.7322 N 0 0 0 0 0 0 7.3209 1.5422 6.0345 C 0 0 0 0 0 0 6.7846 2.0115 7.0407 O 0 0 0 0 0 0 8.6902 1.2189 6.0163 N 0 0 0 0 0 0 8.9235 0.1352 2.9360 H 0 0 0 0 0 0 9.1993 0.7382 4.9315 C 0 0 0 0 0 0 8.4934 0.5105 3.7653 N 0 0 0 0 0 0 10.5282 0.4164 4.8830 N 0 0 0 0 0 0 2.1727 -0.5983 3.5146 C 0 0 0 0 0 0 2.9233 -1.0144 4.3973 O 0 0 0 0 0 0 -0.8094 3.5419 0.9388 H 0 0 0 0 0 0 0.5937 2.8981 2.8442 H 0 0 0 0 0 0 1.7100 -0.7423 0.7596 H 0 0 0 0 0 0 0.2694 -0.0861 -1.1208 H 0 0 0 0 0 0 -2.5308 3.1475 -0.1945 H 0 0 0 0 0 0 -3.8936 5.1826 -3.1282 H 0 0 0 0 0 0 -2.8921 5.5373 -1.7541 H 0 0 0 0 0 0 -0.8846 4.6220 -2.9825 H 0 0 0 0 0 0 -1.9032 4.2195 -4.3438 H 0 0 0 0 0 0 2.9141 2.6500 3.0658 H 0 0 0 0 0 0 2.6987 1.9186 4.6349 H 0 0 0 0 0 0 4.5192 0.6932 1.5362 H 0 0 0 0 0 0 6.9509 0.1454 1.5783 H 0 0 0 0 0 0 11.1047 0.5610 5.6992 H 0 0 0 0 0 0 11.0341 0.0468 4.0966 H 0 0 0 0 0 0 1.4383 -1.2384 3.0015 H 0 0 0 0 0 0 -1.4993 6.4390 -5.3235 O 0 5 0 0 0 0 -5.6616 3.0998 -1.6723 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 18 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 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 28 1 0 0 0 26 27 2 0 0 0 28 30 2 0 0 0 29 31 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 33 34 2 0 0 0 33 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC01576606 > 10_R_9_16_12_11 > -41.5673 > 7.0146e-05 > 1 > 10_R_9_16_12_11 $$$$ ZINC01576606 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.0896 2.7610 0.5291 C 0 0 0 0 0 0 0.8554 2.3976 1.5073 C 0 0 0 0 0 0 1.4824 1.1304 1.4652 C 0 0 0 0 0 0 1.1487 0.2377 0.4165 C 0 0 0 0 0 0 0.2022 0.6051 -0.5591 C 0 0 0 0 0 0 -0.4320 1.8636 -0.5073 C 0 0 0 0 0 0 -1.4192 2.2513 -1.5747 C 0 0 0 0 0 0 -1.3510 1.7512 -2.6987 O 0 0 0 0 0 0 -2.3716 3.0927 -1.1791 N 0 0 0 0 0 0 -3.5429 3.5615 -1.8935 C 0 0 2 0 0 0 -3.7819 2.8865 -2.7164 H 0 0 0 0 0 0 -3.3136 4.9960 -2.4346 C 0 0 0 0 0 0 -2.1987 5.1117 -3.5014 C 0 0 0 0 0 0 -1.9679 6.5454 -3.9785 C 0 0 0 0 0 0 -1.4507 7.3470 -3.1687 O 0 0 0 0 0 0 -4.6709 3.4611 -0.8506 C 0 0 0 0 0 0 -4.3333 3.5591 0.3581 O 0 0 0 0 0 0 2.4597 0.7869 2.4487 N 0 0 0 0 0 0 3.4365 1.8255 2.8294 C 0 0 0 0 0 0 4.8615 1.3555 3.0947 C 0 0 0 0 0 0 5.5929 0.6830 2.0937 C 0 0 0 0 0 0 6.9031 0.2496 2.3805 C 0 0 0 0 0 0 7.4519 0.4994 3.6536 C 0 0 0 0 0 0 6.6320 1.2012 4.5822 C 0 0 0 0 0 0 5.3766 1.6332 4.3125 N 0 0 0 0 0 0 7.2169 1.4243 5.8410 C 0 0 0 0 0 0 6.4636 2.0809 6.7649 O 0 0 0 0 0 0 8.4615 1.0174 6.1569 N 0 0 0 0 0 0 5.6441 2.2258 6.3023 H 0 0 0 0 0 0 9.1148 0.3857 5.1975 C 0 0 0 0 0 0 8.6988 0.0945 3.9769 N 0 0 0 0 0 0 10.3669 -0.0296 5.5025 N 0 0 0 0 0 0 2.4472 -0.4435 3.0132 C 0 0 0 0 0 0 3.2013 -0.8350 3.9042 O 0 0 0 0 0 0 -0.5519 3.7387 0.5723 H 0 0 0 0 0 0 1.0800 3.1086 2.2888 H 0 0 0 0 0 0 1.6208 -0.7296 0.3299 H 0 0 0 0 0 0 -0.0432 -0.0758 -1.3623 H 0 0 0 0 0 0 -2.5200 3.2758 -0.1909 H 0 0 0 0 0 0 -4.2468 5.3605 -2.8654 H 0 0 0 0 0 0 -3.0916 5.6683 -1.6046 H 0 0 0 0 0 0 -1.2520 4.7517 -3.1033 H 0 0 0 0 0 0 -2.4364 4.4840 -4.3594 H 0 0 0 0 0 0 3.5005 2.5817 2.0460 H 0 0 0 0 0 0 3.0526 2.3352 3.7141 H 0 0 0 0 0 0 5.1496 0.4950 1.1262 H 0 0 0 0 0 0 7.4867 -0.2753 1.6400 H 0 0 0 0 0 0 10.6015 -0.0469 6.4808 H 0 0 0 0 0 0 10.7656 -0.7247 4.8951 H 0 0 0 0 0 0 1.6440 -1.0703 2.5959 H 0 0 0 0 0 0 -2.2730 6.8157 -5.1617 O 0 5 0 0 0 0 -5.8283 3.2165 -1.2522 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 18 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 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 28 2 0 0 0 26 27 1 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 30 32 1 0 0 0 30 31 2 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 33 34 2 0 0 0 33 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC01576606 > 10_R_9_16_12_11 > -88.1694 > 9.53126e-05 > 1 > 10_R_9_16_12_11 $$$$ ZINC01579956 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.0564 0.7202 0.5020 C 0 0 0 0 0 0 -0.6409 1.2714 1.6591 N 0 0 0 0 0 0 0.2530 1.8548 2.6630 C 0 0 0 0 0 0 0.5712 3.3226 2.4245 C 0 0 0 0 0 0 -0.3965 4.3169 2.6479 C 0 0 0 0 0 0 -0.0728 5.6542 2.3790 C 0 0 0 0 0 0 1.2143 5.9547 1.8981 C 0 0 0 0 0 0 2.1199 4.8808 1.7042 C 0 0 0 0 0 0 1.8088 3.5942 1.9639 N 0 0 0 0 0 0 3.4911 5.2206 1.1772 C 0 0 0 0 0 0 4.3712 4.3798 0.9740 O 0 0 0 0 0 0 3.7081 6.5247 0.9356 N 0 0 0 0 0 0 4.6168 6.7505 0.5824 H 0 0 0 0 0 0 2.7524 7.5159 1.1567 C 0 0 0 0 0 0 1.5664 7.2857 1.6153 N 0 0 0 0 0 0 3.1843 8.7794 0.8430 N 0 0 0 0 0 0 -1.9708 1.5424 1.6376 C 0 0 0 0 0 0 -2.7220 1.5668 2.8354 C 0 0 0 0 0 0 -4.0978 1.8693 2.8193 C 0 0 0 0 0 0 -4.7544 2.1617 1.6031 C 0 0 0 0 0 0 -4.0137 2.1155 0.4037 C 0 0 0 0 0 0 -2.6380 1.8115 0.4198 C 0 0 0 0 0 0 -6.2254 2.4795 1.5679 C 0 0 0 0 0 0 -6.8916 2.2406 0.5593 O 0 0 0 0 0 0 -6.6946 3.0935 2.6526 N 0 0 0 0 0 0 -7.9912 3.7068 2.8717 C 0 0 1 0 0 0 -8.4767 3.9183 1.9180 H 0 0 0 0 0 0 -8.8975 2.7904 3.7331 C 0 0 0 0 0 0 -9.2801 1.4492 3.0623 C 0 0 0 0 0 0 -10.2168 0.5877 3.9116 C 0 0 0 0 0 0 -11.2999 0.2332 3.3937 O 0 0 0 0 0 0 -7.6529 5.0522 3.5399 C 0 0 0 0 0 0 -6.5784 5.1052 4.1934 O 0 0 0 0 0 0 -0.5795 0.0191 -0.0401 H 0 0 0 0 0 0 0.9562 0.1810 0.7997 H 0 0 0 0 0 0 0.3507 1.5200 -0.1790 H 0 0 0 0 0 0 -0.1696 1.7567 3.6617 H 0 0 0 0 0 0 1.1884 1.2950 2.6963 H 0 0 0 0 0 0 -1.3854 4.0577 2.9987 H 0 0 0 0 0 0 -0.8049 6.4336 2.5346 H 0 0 0 0 0 0 4.0795 9.0347 0.4634 H 0 0 0 0 0 0 2.5559 9.5614 0.9598 H 0 0 0 0 0 0 -2.2653 1.3419 3.7858 H 0 0 0 0 0 0 -4.6519 1.8733 3.7481 H 0 0 0 0 0 0 -4.5101 2.3256 -0.5327 H 0 0 0 0 0 0 -2.1038 1.8110 -0.5169 H 0 0 0 0 0 0 -6.0538 3.4748 3.3427 H 0 0 0 0 0 0 -8.4148 2.5924 4.6911 H 0 0 0 0 0 0 -9.8125 3.3329 3.9734 H 0 0 0 0 0 0 -9.7521 1.6389 2.0989 H 0 0 0 0 0 0 -8.3882 0.8582 2.8626 H 0 0 0 0 0 0 -9.8282 0.2572 5.0542 O 0 5 0 0 0 0 -8.4151 6.0217 3.3386 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC01579956 > 26_S_25_32_28_27 > -43.0818 > 0.000124221 > 1 > 26_S_25_32_28_27 $$$$ ZINC01579956 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.8091 -0.0598 0.1527 C 0 0 0 0 0 0 -0.0337 0.3674 1.2610 N 0 0 0 0 0 0 0.7189 0.8574 2.4320 C 0 0 0 0 0 0 0.3427 2.2757 2.8506 C 0 0 0 0 0 0 -0.6344 2.4693 3.8460 C 0 0 0 0 0 0 -1.3019 3.7028 3.8959 C 0 0 0 0 0 0 -0.9242 4.6870 2.9733 C 0 0 0 0 0 0 0.1543 4.4544 2.0962 C 0 0 0 0 0 0 0.7980 3.2620 2.0518 N 0 0 0 0 0 0 0.5175 5.5766 1.1284 C 0 0 0 0 0 0 1.5454 5.4847 0.4451 O 0 0 0 0 0 0 -0.3474 6.6800 1.0209 N 0 0 0 0 0 0 -2.5724 5.7886 3.2721 H 0 0 0 0 0 0 -1.3753 6.7296 1.8147 C 0 0 0 0 0 0 -1.6249 5.8152 2.8155 N 0 0 0 0 0 0 -2.3161 7.7120 1.7026 N 0 0 0 0 0 0 -1.2612 0.8916 1.0239 C 0 0 0 0 0 0 -2.3268 0.6156 1.9080 C 0 0 0 0 0 0 -3.5168 1.3687 1.8468 C 0 0 0 0 0 0 -3.6574 2.4010 0.8920 C 0 0 0 0 0 0 -2.6416 2.5925 -0.0673 C 0 0 0 0 0 0 -1.4502 1.8442 -0.0027 C 0 0 0 0 0 0 -4.8448 3.3203 0.9123 C 0 0 0 0 0 0 -5.3427 3.7343 -0.1351 O 0 0 0 0 0 0 -5.2142 3.7070 2.1349 N 0 0 0 0 0 0 -5.9758 4.9004 2.4707 C 0 0 1 0 0 0 -6.5127 5.3088 1.6132 H 0 0 0 0 0 0 -6.9381 4.5637 3.6359 C 0 0 0 0 0 0 -8.0490 3.5625 3.2462 C 0 0 0 0 0 0 -8.9138 3.1495 4.4346 C 0 0 0 0 0 0 -10.0367 3.6896 4.5433 O 0 0 0 0 0 0 -4.9063 5.8951 2.9558 C 0 0 0 0 0 0 -4.0340 5.4683 3.7516 O 0 0 0 0 0 0 0.2051 -0.4605 -0.6626 H 0 0 0 0 0 0 1.5017 -0.8385 0.4724 H 0 0 0 0 0 0 1.3886 0.7813 -0.2321 H 0 0 0 0 0 0 0.5453 0.1810 3.2689 H 0 0 0 0 0 0 1.7917 0.8380 2.2359 H 0 0 0 0 0 0 -0.9881 1.6484 4.4494 H 0 0 0 0 0 0 -2.1344 3.8555 4.5683 H 0 0 0 0 0 0 -2.3520 8.3069 0.8969 H 0 0 0 0 0 0 -3.2757 7.5436 2.0678 H 0 0 0 0 0 0 -2.2045 -0.1140 2.6936 H 0 0 0 0 0 0 -4.2996 1.1930 2.5718 H 0 0 0 0 0 0 -2.7467 3.3765 -0.8038 H 0 0 0 0 0 0 -0.6455 2.0908 -0.6785 H 0 0 0 0 0 0 -4.6120 3.4401 2.8978 H 0 0 0 0 0 0 -6.3788 4.1712 4.4873 H 0 0 0 0 0 0 -7.4085 5.4816 3.9907 H 0 0 0 0 0 0 -8.6871 3.9904 2.4740 H 0 0 0 0 0 0 -7.6158 2.6554 2.8273 H 0 0 0 0 0 0 -8.4516 2.2782 5.2041 O 0 5 0 0 0 0 -4.8291 7.0242 2.4272 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC01579956 > 26_S_25_32_28_27 > -81.482 > 5.56244e-05 > 1 > 26_S_25_32_28_27 $$$$ ZINC01579956 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.1110 0.6310 0.4256 C 0 0 0 0 0 0 -0.5964 1.1776 1.5783 N 0 0 0 0 0 0 0.2716 1.7755 2.5947 C 0 0 0 0 0 0 0.5166 3.2664 2.3962 C 0 0 0 0 0 0 -0.4928 4.2132 2.6580 C 0 0 0 0 0 0 -0.2325 5.5796 2.4303 C 0 0 0 0 0 0 1.0313 5.9683 1.9444 C 0 0 0 0 0 0 1.9768 4.9287 1.7105 C 0 0 0 0 0 0 1.7373 3.6124 1.9292 N 0 0 0 0 0 0 3.2208 5.3566 1.2156 C 0 0 0 0 0 0 4.1469 4.3893 0.9712 O 0 0 0 0 0 0 3.5183 6.6478 0.9778 N 0 0 0 0 0 0 3.6727 3.5997 1.2126 H 0 0 0 0 0 0 2.5525 7.5100 1.2479 C 0 0 0 0 0 0 1.3390 7.2613 1.7064 N 0 0 0 0 0 0 2.8331 8.8138 1.0156 N 0 0 0 0 0 0 -1.9274 1.4341 1.5484 C 0 0 0 0 0 0 -2.6891 1.4011 2.7386 C 0 0 0 0 0 0 -4.0595 1.7218 2.7244 C 0 0 0 0 0 0 -4.6975 2.0871 1.5184 C 0 0 0 0 0 0 -3.9503 2.0814 0.3224 C 0 0 0 0 0 0 -2.5784 1.7604 0.3363 C 0 0 0 0 0 0 -6.1555 2.4545 1.4959 C 0 0 0 0 0 0 -6.8393 2.2521 0.4914 O 0 0 0 0 0 0 -6.5829 3.0759 2.5926 N 0 0 0 0 0 0 -7.8313 3.7731 2.8285 C 0 0 1 0 0 0 -8.3409 3.9815 1.8869 H 0 0 0 0 0 0 -8.7472 2.9411 3.7612 C 0 0 0 0 0 0 -9.2225 1.5981 3.1573 C 0 0 0 0 0 0 -10.1065 0.7872 4.1056 C 0 0 0 0 0 0 -11.2812 0.5556 3.7411 O 0 0 0 0 0 0 -7.3817 5.1125 3.4432 C 0 0 0 0 0 0 -6.2797 5.1155 4.0529 O 0 0 0 0 0 0 -0.5277 -0.0535 -0.1347 H 0 0 0 0 0 0 0.9961 0.0728 0.7320 H 0 0 0 0 0 0 0.4268 1.4331 -0.2429 H 0 0 0 0 0 0 -0.1454 1.6282 3.5902 H 0 0 0 0 0 0 1.2318 1.2587 2.6113 H 0 0 0 0 0 0 -1.4678 3.8972 3.0060 H 0 0 0 0 0 0 -0.9971 6.3207 2.6151 H 0 0 0 0 0 0 3.6221 8.9988 0.4205 H 0 0 0 0 0 0 2.0389 9.4308 0.9716 H 0 0 0 0 0 0 -2.2427 1.1262 3.6810 H 0 0 0 0 0 0 -4.6236 1.6914 3.6470 H 0 0 0 0 0 0 -4.4364 2.3460 -0.6058 H 0 0 0 0 0 0 -2.0332 1.8000 -0.5934 H 0 0 0 0 0 0 -5.9086 3.4306 3.2652 H 0 0 0 0 0 0 -8.2355 2.7534 4.7064 H 0 0 0 0 0 0 -9.6233 3.5386 4.0156 H 0 0 0 0 0 0 -9.7668 1.7788 2.2310 H 0 0 0 0 0 0 -8.3683 0.9741 2.9012 H 0 0 0 0 0 0 -9.5895 0.3721 5.1668 O 0 5 0 0 0 0 -8.0880 6.1227 3.2409 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC01579956 > 26_S_25_32_28_27 > -82.9948 > 7.32667e-05 > 1 > 26_S_25_32_28_27 $$$$ ZINC01579957 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.3263 1.3130 0.2956 C 0 0 0 0 0 0 3.4746 2.0563 0.6340 C 0 0 0 0 0 0 3.5775 3.4089 0.2488 C 0 0 0 0 0 0 2.5231 4.0181 -0.4572 C 0 0 0 0 0 0 1.3748 3.2736 -0.7924 C 0 0 0 0 0 0 1.2630 1.9166 -0.4169 C 0 0 0 0 0 0 0.0461 1.1254 -0.8186 C 0 0 0 0 0 0 -0.6216 1.4646 -1.7970 O 0 0 0 0 0 0 -0.2649 0.1139 -0.0104 N 0 0 0 0 0 0 -1.4313 -0.7488 -0.0227 C 0 0 1 0 0 0 -2.2514 -0.2677 -0.5574 H 0 0 0 0 0 0 -1.1023 -2.1136 -0.6810 C 0 0 0 0 0 0 -0.7353 -2.0352 -2.1824 C 0 0 0 0 0 0 -0.4349 -3.3993 -2.8051 C 0 0 0 0 0 0 0.5518 -4.0321 -2.3670 O 0 0 0 0 0 0 -1.8293 -0.8509 1.4609 C 0 0 0 0 0 0 -0.9076 -0.7003 2.3047 O 0 0 0 0 0 0 5.0186 4.3582 0.6260 S 0 0 0 0 0 0 6.4102 3.1879 0.6498 C 0 0 0 0 0 0 7.7178 3.9218 0.4120 C 0 0 0 0 0 0 7.9392 4.6224 -0.7881 C 0 0 0 0 0 0 9.1608 5.2874 -0.9709 C 0 0 0 0 0 0 10.1266 5.2274 0.0488 C 0 0 0 0 0 0 9.8107 4.4926 1.2203 C 0 0 0 0 0 0 8.6363 3.8535 1.3952 N 0 0 0 0 0 0 10.8561 4.4372 2.3053 C 0 0 0 0 0 0 10.7056 3.8310 3.3682 O 0 0 0 0 0 0 11.9931 5.1025 2.0412 N 0 0 0 0 0 0 12.6859 5.0643 2.7631 H 0 0 0 0 0 0 12.2176 5.8015 0.8560 C 0 0 0 0 0 0 11.3600 5.8836 -0.1091 N 0 0 0 0 0 0 13.4480 6.4054 0.7988 N 0 0 0 0 0 0 2.2652 0.2713 0.5812 H 0 0 0 0 0 0 4.2632 1.5718 1.1879 H 0 0 0 0 0 0 2.5963 5.0535 -0.7531 H 0 0 0 0 0 0 0.5710 3.7379 -1.3462 H 0 0 0 0 0 0 0.1731 0.0268 0.9022 H 0 0 0 0 0 0 -0.2916 -2.5976 -0.1348 H 0 0 0 0 0 0 -1.9648 -2.7713 -0.5678 H 0 0 0 0 0 0 -1.5440 -1.5620 -2.7382 H 0 0 0 0 0 0 0.1474 -1.4148 -2.3252 H 0 0 0 0 0 0 6.4274 2.6564 1.6020 H 0 0 0 0 0 0 6.2784 2.4471 -0.1391 H 0 0 0 0 0 0 7.1736 4.6549 -1.5495 H 0 0 0 0 0 0 9.3520 5.8358 -1.8816 H 0 0 0 0 0 0 14.1607 6.3805 1.5082 H 0 0 0 0 0 0 13.7104 6.9359 -0.0185 H 0 0 0 0 0 0 -1.1713 -3.7796 -3.7430 O 0 5 0 0 0 0 -3.0375 -1.0030 1.7409 O 0 5 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 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 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 31 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 46 1 0 0 0 32 47 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC01579957 > 10_S_9_16_12_11 > -44.9728 > 0.000102693 > 1 > 10_S_9_16_12_11 $$$$ ZINC01579957 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.4279 2.5937 1.8849 C 0 0 0 0 0 0 3.1272 2.9960 3.0393 C 0 0 0 0 0 0 4.0533 4.0542 2.9611 C 0 0 0 0 0 0 4.2135 4.7691 1.7574 C 0 0 0 0 0 0 3.5020 4.3740 0.6067 C 0 0 0 0 0 0 2.6407 3.2575 0.6549 C 0 0 0 0 0 0 1.9688 2.7682 -0.5933 C 0 0 0 0 0 0 1.4222 3.5512 -1.3723 O 0 0 0 0 0 0 2.0553 1.4506 -0.7642 N 0 0 0 0 0 0 1.2031 0.6200 -1.5918 C 0 0 1 0 0 0 0.6339 1.2006 -2.3189 H 0 0 0 0 0 0 2.0629 -0.4766 -2.2716 C 0 0 0 0 0 0 2.9250 -0.0021 -3.4708 C 0 0 0 0 0 0 4.3262 0.5223 -3.1515 C 0 0 0 0 0 0 4.9287 1.1395 -4.0566 O 0 0 0 0 0 0 0.2389 -0.0689 -0.6032 C 0 0 0 0 0 0 0.6535 -0.2749 0.5658 O 0 0 0 0 0 0 5.1157 4.3937 4.3305 S 0 0 0 0 0 0 6.4777 3.1764 4.1960 C 0 0 0 0 0 0 6.6464 2.7024 2.7617 C 0 0 0 0 0 0 5.9578 1.5610 2.3044 C 0 0 0 0 0 0 5.9338 1.2938 0.9256 C 0 0 0 0 0 0 6.6439 2.1585 0.0825 C 0 0 0 0 0 0 7.3760 3.2324 0.6282 C 0 0 0 0 0 0 7.3840 3.4945 1.9593 N 0 0 0 0 0 0 8.1390 4.1244 -0.3472 C 0 0 0 0 0 0 8.8655 5.0256 0.0911 O 0 0 0 0 0 0 7.9902 3.9026 -1.7268 N 0 0 0 0 0 0 5.9343 1.3143 -1.6100 H 0 0 0 0 0 0 7.2399 2.9124 -2.1091 C 0 0 0 0 0 0 6.6154 2.0358 -1.2489 N 0 0 0 0 0 0 7.0094 2.6668 -3.4301 N 0 0 0 0 0 0 1.7505 1.7492 1.9293 H 0 0 0 0 0 0 2.9977 2.4474 3.9594 H 0 0 0 0 0 0 4.9339 5.5712 1.6948 H 0 0 0 0 0 0 3.6604 4.8823 -0.3339 H 0 0 0 0 0 0 2.4265 0.9181 0.0073 H 0 0 0 0 0 0 2.6804 -0.9871 -1.5307 H 0 0 0 0 0 0 1.3843 -1.2426 -2.6482 H 0 0 0 0 0 0 3.0713 -0.8410 -4.1491 H 0 0 0 0 0 0 2.3891 0.7586 -4.0375 H 0 0 0 0 0 0 7.4044 3.6232 4.5561 H 0 0 0 0 0 0 6.2571 2.3225 4.8357 H 0 0 0 0 0 0 5.3623 0.9574 2.9716 H 0 0 0 0 0 0 5.3543 0.4724 0.5273 H 0 0 0 0 0 0 7.2337 3.3217 -4.1531 H 0 0 0 0 0 0 6.2336 2.0290 -3.7161 H 0 0 0 0 0 0 4.8529 0.2908 -2.0405 O 0 5 0 0 0 0 -0.8948 -0.3861 -1.0236 O 0 5 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 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 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 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 28 1 0 0 0 26 27 2 0 0 0 28 30 2 0 0 0 29 31 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 32 46 1 0 0 0 32 47 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC01579957 > 10_S_9_16_12_11 > -94.8503 > 9.27758e-05 > 1 > 10_S_9_16_12_11 $$$$ ZINC01579957 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.3312 1.2935 0.3273 C 0 0 0 0 0 0 3.5006 2.0095 0.6484 C 0 0 0 0 0 0 3.5940 3.3816 0.3373 C 0 0 0 0 0 0 2.5087 4.0376 -0.2740 C 0 0 0 0 0 0 1.3384 3.3198 -0.5913 C 0 0 0 0 0 0 1.2374 1.9434 -0.2916 C 0 0 0 0 0 0 -0.0001 1.1786 -0.6783 C 0 0 0 0 0 0 -0.7071 1.5657 -1.6103 O 0 0 0 0 0 0 -0.2751 0.1274 0.0906 N 0 0 0 0 0 0 -1.4194 -0.7628 0.0648 C 0 0 1 0 0 0 -2.2610 -0.2847 -0.4381 H 0 0 0 0 0 0 -1.0604 -2.0914 -0.6495 C 0 0 0 0 0 0 -0.7082 -1.9459 -2.1492 C 0 0 0 0 0 0 -0.2976 -3.2661 -2.8008 C 0 0 0 0 0 0 -1.0913 -3.7754 -3.6235 O 0 0 0 0 0 0 -1.7844 -0.9337 1.5503 C 0 0 0 0 0 0 -0.8462 -0.8082 2.3800 O 0 0 0 0 0 0 5.0645 4.2951 0.6862 S 0 0 0 0 0 0 6.4356 3.1089 0.5740 C 0 0 0 0 0 0 7.7353 3.8504 0.3128 C 0 0 0 0 0 0 7.9327 4.5422 -0.8992 C 0 0 0 0 0 0 9.1453 5.2304 -1.1065 C 0 0 0 0 0 0 10.1305 5.2134 -0.0999 C 0 0 0 0 0 0 9.8291 4.4823 1.0846 C 0 0 0 0 0 0 8.6678 3.8147 1.2905 N 0 0 0 0 0 0 10.8378 4.4972 2.0646 C 0 0 0 0 0 0 10.5913 3.8197 3.2190 O 0 0 0 0 0 0 12.0067 5.1473 1.9067 N 0 0 0 0 0 0 9.7176 3.4677 3.0828 H 0 0 0 0 0 0 12.1579 5.7787 0.7559 C 0 0 0 0 0 0 11.3043 5.8629 -0.2501 N 0 0 0 0 0 0 13.3292 6.4361 0.5854 N 0 0 0 0 0 0 2.2775 0.2362 0.5511 H 0 0 0 0 0 0 4.3117 1.4866 1.1297 H 0 0 0 0 0 0 2.5739 5.0882 -0.5127 H 0 0 0 0 0 0 0.5101 3.8186 -1.0743 H 0 0 0 0 0 0 0.1952 0.0003 0.9818 H 0 0 0 0 0 0 -0.2309 -2.5722 -0.1288 H 0 0 0 0 0 0 -1.9026 -2.7779 -0.5551 H 0 0 0 0 0 0 -1.5541 -1.5269 -2.6931 H 0 0 0 0 0 0 0.1216 -1.2543 -2.2810 H 0 0 0 0 0 0 6.4927 2.5226 1.4918 H 0 0 0 0 0 0 6.2543 2.4164 -0.2486 H 0 0 0 0 0 0 7.1522 4.5512 -1.6473 H 0 0 0 0 0 0 9.3232 5.7731 -2.0221 H 0 0 0 0 0 0 13.8784 6.5911 1.4142 H 0 0 0 0 0 0 13.3580 7.1176 -0.1534 H 0 0 0 0 0 0 0.8239 -3.7331 -2.5002 O 0 5 0 0 0 0 -2.9843 -1.1128 1.8484 O 0 5 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 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 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 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 28 2 0 0 0 26 27 1 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 30 32 1 0 0 0 30 31 2 0 0 0 32 46 1 0 0 0 32 47 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC01579957 > 10_S_9_16_12_11 > -85.3406 > 6.3128e-05 > 1 > 10_S_9_16_12_11 $$$$ ZINC01580415 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.1917 6.0497 0.7240 C 0 0 0 0 0 0 5.1609 4.5986 0.6046 N 0 0 0 0 0 0 6.3988 3.9901 0.1039 C 0 0 0 0 0 0 6.2256 3.3049 -1.2412 C 0 0 0 0 0 0 5.9048 1.9349 -1.3011 C 0 0 0 0 0 0 5.5141 1.3898 -2.5335 C 0 0 0 0 0 0 4.9986 -0.0111 -2.6421 C 0 0 0 0 0 0 5.1034 -0.7977 -1.7000 O 0 0 0 0 0 0 4.4185 -0.3032 -3.8146 N 0 0 0 0 0 0 3.8868 -1.1856 -3.8735 H 0 0 0 0 0 0 4.4195 0.5629 -4.9089 C 0 0 0 0 0 0 4.9785 1.7378 -4.8985 N 0 0 0 0 0 0 5.4998 2.2085 -3.6806 C 0 0 0 0 0 0 5.9116 3.4981 -3.6451 N 0 0 0 0 0 0 6.2393 4.0296 -2.4484 C 0 0 0 0 0 0 3.7777 0.0434 -6.0090 N 0 0 0 0 0 0 3.9894 3.9273 0.4768 C 0 0 0 0 0 0 2.9525 4.4365 -0.3367 C 0 0 0 0 0 0 1.8263 3.6440 -0.6345 C 0 0 0 0 0 0 1.7196 2.3319 -0.1273 C 0 0 0 0 0 0 2.7096 1.8575 0.7630 C 0 0 0 0 0 0 3.8352 2.6510 1.0615 C 0 0 0 0 0 0 0.5780 1.4530 -0.5563 C 0 0 0 0 0 0 -0.5307 1.9319 -0.8045 O 0 0 0 0 0 0 0.9078 0.1739 -0.7293 N 0 0 0 0 0 0 0.0134 -0.9540 -0.9322 C 0 0 1 0 0 0 -0.9952 -0.6415 -1.2057 H 0 0 0 0 0 0 0.6411 -1.8697 -2.0149 C 0 0 0 0 0 0 0.4925 -1.3023 -3.4527 C 0 0 0 0 0 0 1.5702 -1.7153 -4.4578 C 0 0 0 0 0 0 2.6069 -2.2927 -4.0665 O 0 0 0 0 0 0 -0.0266 -1.6963 0.4191 C 0 0 0 0 0 0 0.9715 -1.5822 1.1742 O 0 0 0 0 0 0 4.2989 6.4153 1.2332 H 0 0 0 0 0 0 6.0593 6.3716 1.3003 H 0 0 0 0 0 0 5.2389 6.5130 -0.2623 H 0 0 0 0 0 0 7.1873 4.7382 0.0135 H 0 0 0 0 0 0 6.7525 3.2597 0.8329 H 0 0 0 0 0 0 5.8610 1.3370 -0.4025 H 0 0 0 0 0 0 6.4718 5.0842 -2.4480 H 0 0 0 0 0 0 3.5104 0.6396 -6.7686 H 0 0 0 0 0 0 3.0225 -0.6554 -5.8602 H 0 0 0 0 0 0 3.0457 5.4025 -0.8071 H 0 0 0 0 0 0 1.0662 4.0147 -1.3068 H 0 0 0 0 0 0 2.6279 0.8632 1.1846 H 0 0 0 0 0 0 4.6075 2.2434 1.6953 H 0 0 0 0 0 0 1.7838 -0.1331 -0.3330 H 0 0 0 0 0 0 1.6887 -2.0483 -1.7654 H 0 0 0 0 0 0 0.1669 -2.8511 -1.9834 H 0 0 0 0 0 0 -0.4856 -1.5606 -3.8557 H 0 0 0 0 0 0 0.5273 -0.2140 -3.4167 H 0 0 0 0 0 0 1.4411 -1.3174 -5.6363 O 0 5 0 0 0 0 -1.0622 -2.3401 0.6958 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 13 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 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 14 15 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC01580415 > 26_S_25_32_28_27 > -79.1843 > 7.38969e-05 > 1 > 26_S_25_32_28_27 $$$$ ZINC01584626 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.4128 -6.5608 1.8103 C 0 0 0 0 0 0 0.1326 -6.3885 1.2484 C 0 0 0 0 0 0 -0.4565 -5.1085 1.2138 C 0 0 0 0 0 0 0.2268 -3.9943 1.7530 C 0 0 0 0 0 0 1.5136 -4.1735 2.3012 C 0 0 0 0 0 0 2.1046 -5.4506 2.3319 C 0 0 0 0 0 0 -0.3724 -2.5931 1.7237 C 0 0 0 0 0 0 -2.1489 -2.6333 2.1524 S 0 0 0 0 0 0 -2.5920 -0.8934 1.9370 C 0 0 0 0 0 0 -3.9590 -0.4888 2.4734 C 0 0 0 0 0 0 -5.0884 -1.5320 3.1366 S 0 0 0 0 0 0 -4.2178 0.8404 2.3466 N 0 0 0 0 0 0 -5.0939 1.1677 2.7084 H 0 0 0 0 0 0 -3.4260 1.7852 1.8032 C 0 0 0 0 0 0 -3.7894 2.9582 1.7537 O 0 0 0 0 0 0 -2.2000 1.3094 1.2747 N 0 0 0 0 0 0 -1.8051 -0.0474 1.3674 N 0 0 0 0 0 0 -1.1561 2.3092 0.8170 C 0 0 2 0 0 0 -1.7077 3.1965 0.5037 H 0 0 0 0 0 0 -0.2729 1.7512 -0.3107 C 0 0 2 0 0 0 -0.7291 0.8839 -0.7877 H 0 0 0 0 0 0 1.0408 1.4112 0.3929 C 0 0 2 0 0 0 1.2811 0.3597 0.2349 H 0 0 0 0 0 0 0.7724 1.6779 1.8960 C 0 0 2 0 0 0 0.3967 0.7689 2.3632 H 0 0 0 0 0 0 -0.3208 2.5981 1.8960 O 0 0 0 0 0 0 1.9299 2.1937 2.7841 C 0 0 0 0 0 0 2.6668 1.1612 3.4250 O 0 0 0 0 0 0 3.4042 0.1119 2.4268 P 0 0 0 0 0 0 2.3266 -0.8863 2.0668 O 0 0 0 0 0 0 2.1194 2.1776 -0.1437 O 0 0 0 0 0 0 0.0195 2.7174 -1.2954 O 0 0 0 0 0 0 1.8723 -7.5370 1.8317 H 0 0 0 0 0 0 -0.3954 -7.2349 0.8369 H 0 0 0 0 0 0 -1.4320 -4.9838 0.7694 H 0 0 0 0 0 0 2.0614 -3.3158 2.6797 H 0 0 0 0 0 0 3.0957 -5.5595 2.7477 H 0 0 0 0 0 0 -0.2079 -2.1569 0.7382 H 0 0 0 0 0 0 0.1386 -1.9545 2.4453 H 0 0 0 0 0 0 2.5982 2.8673 2.2489 H 0 0 0 0 0 0 1.5048 2.7845 3.5918 H 0 0 0 0 0 0 2.8974 1.7644 0.3245 H 0 0 0 0 0 0 0.9640 2.8181 -1.1019 H 0 0 0 0 0 0 3.8372 0.9341 1.2256 O 0 5 0 0 0 0 4.5496 -0.4865 3.2020 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 17 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 32 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 31 42 1 0 0 0 32 43 1 0 0 0 M CHG 2 44 -1 45 -1 M END > ZINC01584626 > 18_S_26_16_20_19 > 20_S_32_18_22_21 > 22_S_31_20_24_23 > 24_R_26_22_27_25 > -75.7194 > 0.000113925 > 1 > 18_S_26_16_20_19 > 20_S_32_18_22_21 > 22_S_31_20_24_23 > 24_R_26_22_27_25 $$$$ ZINC01589617 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.2130 -0.3068 -1.0254 C 0 0 0 0 0 0 3.4356 -0.9880 -1.1384 C 0 0 0 0 0 0 3.6065 -2.2516 -0.5338 C 0 0 0 0 0 0 2.4991 -2.8719 0.0880 C 0 0 0 0 0 0 1.2764 -2.1850 0.2069 C 0 0 0 0 0 0 1.1566 -0.8735 -0.2880 C 0 0 0 0 0 0 -0.0309 -0.0794 0.0207 C 0 0 0 0 0 0 -0.0668 1.0032 0.8315 C 0 0 0 0 0 0 0.9482 1.6316 1.6539 C 0 0 0 0 0 0 0.4902 2.6519 2.2827 N 0 0 0 0 0 0 -0.8175 2.7939 1.9562 N 0 0 0 0 0 0 -1.2195 1.8210 1.1087 C 0 0 0 0 0 0 -2.3559 1.6422 0.6616 O 0 0 0 0 0 0 -1.6463 3.8277 2.5033 C 0 0 0 0 0 0 -2.7470 4.3714 1.7912 C 0 0 0 0 0 0 -3.5365 5.3939 2.3583 C 0 0 0 0 0 0 -3.2311 5.8909 3.6383 C 0 0 0 0 0 0 -2.1299 5.3783 4.3493 C 0 0 0 0 0 0 -1.3399 4.3549 3.7825 C 0 0 0 0 0 0 -4.2436 7.1962 4.3532 S 0 0 0 0 0 0 -5.5894 6.9298 3.8195 O 0 0 0 0 0 0 -4.1087 6.9975 5.8053 O 0 0 0 0 0 0 2.4449 1.1858 1.8119 C 0 0 0 0 0 0 2.6736 0.2161 2.5734 O 0 0 0 0 0 0 4.8375 -2.8131 -0.4872 N 0 0 0 0 0 0 5.9759 -1.9923 -0.0512 C 0 0 0 0 0 0 5.6815 -1.1405 1.2040 C 0 0 0 0 0 0 6.9135 -0.5567 1.7542 C 0 0 0 0 0 0 7.8986 -0.1145 2.1794 N 0 0 0 0 0 0 5.0549 -4.2593 -0.5388 C 0 0 0 0 0 0 4.4646 -4.8847 -1.8098 C 0 0 0 0 0 0 4.7411 -6.3243 -1.9152 C 0 0 0 0 0 0 4.9603 -7.4584 -1.9997 N 0 0 0 0 0 0 2.1328 0.7038 -1.3986 H 0 0 0 0 0 0 4.2603 -0.4860 -1.6194 H 0 0 0 0 0 0 2.5958 -3.8309 0.5700 H 0 0 0 0 0 0 0.4674 -2.6222 0.7720 H 0 0 0 0 0 0 -0.9407 -0.3724 -0.4826 H 0 0 0 0 0 0 -2.9999 4.0180 0.8035 H 0 0 0 0 0 0 -4.3813 5.8125 1.8316 H 0 0 0 0 0 0 -1.9111 5.7833 5.3263 H 0 0 0 0 0 0 -0.4992 3.9719 4.3419 H 0 0 0 0 0 0 6.8368 -2.6250 0.1652 H 0 0 0 0 0 0 6.2865 -1.3382 -0.8665 H 0 0 0 0 0 0 4.9914 -0.3221 0.9931 H 0 0 0 0 0 0 5.2254 -1.7412 1.9904 H 0 0 0 0 0 0 6.1216 -4.4841 -0.5115 H 0 0 0 0 0 0 4.6282 -4.7283 0.3485 H 0 0 0 0 0 0 3.3835 -4.7535 -1.8452 H 0 0 0 0 0 0 4.8786 -4.4038 -2.6955 H 0 0 0 0 0 0 -3.6204 8.4273 3.8437 O 0 5 0 0 0 0 3.2960 1.8131 1.1376 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 51 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 3 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 33 3 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC01589617 > 96.2614 > 7.75443e-05 > 1 $$$$ ZINC01610741 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 5.3648 8.4304 0.4072 C 0 0 0 0 0 0 4.1417 8.8013 -0.4137 C 0 0 0 0 0 0 3.2743 7.9260 -0.9748 C 0 0 0 0 0 0 2.1396 8.4650 -1.7388 C 0 0 0 0 0 0 1.2753 7.7796 -2.2817 O 0 0 0 0 0 0 2.0760 9.8122 -1.8114 N 0 0 0 0 0 0 1.3010 10.1829 -2.3366 H 0 0 0 0 0 0 2.9230 10.7214 -1.2588 C 0 0 0 0 0 0 2.7254 12.3558 -1.4214 S 0 0 0 0 0 0 3.9455 10.1746 -0.5581 N 0 0 0 0 0 0 4.6072 10.8031 -0.1237 H 0 0 0 0 0 0 3.4400 6.4137 -0.8750 C 0 0 0 0 0 0 2.5729 5.7927 0.2368 C 0 0 0 0 0 0 2.8906 4.3111 0.4379 C 0 0 0 0 0 0 4.0261 4.0007 0.7871 O 0 0 0 0 0 0 1.8763 3.4553 0.2279 N 0 0 0 0 0 0 1.8414 2.0371 0.3285 C 0 0 0 0 0 0 0.5680 1.4301 0.2995 C 0 0 0 0 0 0 0.4395 0.0301 0.3732 C 0 0 0 0 0 0 1.5817 -0.7923 0.4616 C 0 0 0 0 0 0 2.8584 -0.1863 0.4975 C 0 0 0 0 0 0 2.9904 1.2155 0.4260 C 0 0 0 0 0 0 1.4208 -2.2862 0.5522 C 0 0 0 0 0 0 0.3917 -2.7718 1.0253 O 0 0 0 0 0 0 2.4094 -2.9972 0.0134 N 0 0 0 0 0 0 2.4624 -4.4218 -0.2601 C 0 0 2 0 0 0 1.4559 -4.8423 -0.2751 H 0 0 0 0 0 0 3.3217 -5.1582 0.7994 C 0 0 0 0 0 0 2.7401 -5.1215 2.2338 C 0 0 0 0 0 0 3.5463 -5.9327 3.2511 C 0 0 0 0 0 0 4.7861 -5.7669 3.2844 O 0 0 0 0 0 0 3.0262 -4.5033 -1.6906 C 0 0 0 0 0 0 3.7545 -3.5486 -2.0673 O 0 0 0 0 0 0 6.0913 7.9027 -0.2121 H 0 0 0 0 0 0 5.8585 9.3044 0.8329 H 0 0 0 0 0 0 5.0827 7.7716 1.2299 H 0 0 0 0 0 0 4.4894 6.1688 -0.7084 H 0 0 0 0 0 0 3.1904 5.9597 -1.8357 H 0 0 0 0 0 0 1.5139 5.9309 0.0153 H 0 0 0 0 0 0 2.7638 6.2969 1.1847 H 0 0 0 0 0 0 0.9993 3.8784 -0.0232 H 0 0 0 0 0 0 -0.3280 2.0269 0.2244 H 0 0 0 0 0 0 -0.5397 -0.4272 0.3571 H 0 0 0 0 0 0 3.7459 -0.7993 0.5792 H 0 0 0 0 0 0 3.9874 1.6278 0.4407 H 0 0 0 0 0 0 3.1097 -2.5443 -0.5671 H 0 0 0 0 0 0 3.4329 -6.1995 0.4946 H 0 0 0 0 0 0 4.3316 -4.7461 0.8052 H 0 0 0 0 0 0 2.6964 -4.0964 2.5970 H 0 0 0 0 0 0 1.7162 -5.4938 2.2246 H 0 0 0 0 0 0 2.9058 -6.6858 4.0191 O 0 5 0 0 0 0 2.6702 -5.4584 -2.4134 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 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 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 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC01610741 > 26_R_25_32_28_27 > -7.95777 > 8.05708e-05 > 1 > 26_R_25_32_28_27 $$$$ ZINC01621080 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 1.1727 1.3830 2.5198 C 0 0 0 0 0 0 1.5974 -0.0667 2.2634 C 0 0 2 0 0 0 2.6633 -0.1877 2.4523 H 0 0 0 0 0 0 1.2081 -0.5129 0.9352 N 0 0 0 0 0 0 2.0711 -1.2380 0.2142 C 0 0 0 0 0 0 1.8125 -2.6056 -0.0035 C 0 0 0 0 0 0 2.7620 -3.4035 -0.6697 C 0 0 0 0 0 0 3.9666 -2.8255 -1.1163 C 0 0 0 0 0 0 4.2136 -1.4498 -0.9405 C 0 0 0 0 0 0 3.2636 -0.6563 -0.2661 C 0 0 0 0 0 0 5.2507 -3.8790 -1.7964 S 0 0 0 0 0 0 4.7713 -5.2697 -1.8481 O 0 0 0 0 0 0 5.8281 -3.2355 -2.9857 O 0 0 0 0 0 0 6.4914 -3.8595 -0.6026 N 0 0 0 0 0 0 6.4119 -3.3328 0.6280 C 0 0 0 0 0 0 5.3880 -3.6661 1.5363 C 0 0 0 0 0 0 5.2835 -2.9767 2.7585 C 0 0 0 0 0 0 6.2304 -1.9798 3.1037 C 0 0 0 0 0 0 7.2913 -1.7036 2.2131 C 0 0 0 0 0 0 7.3805 -2.3692 0.9730 C 0 0 0 0 0 0 8.3510 -2.0793 0.0827 N 0 0 0 0 0 0 8.4791 -0.7501 -0.4959 C 0 0 2 0 0 0 7.7177 -0.0665 -0.1211 H 0 0 0 0 0 0 8.4595 -0.7930 -2.0283 C 0 0 0 0 0 0 10.0664 -0.0796 0.1507 S 0 0 0 0 0 0 9.6352 1.0562 0.9707 O 0 0 0 0 0 0 10.5362 -1.2518 0.9111 O 0 0 0 0 0 0 6.1770 -1.2580 4.2761 O 0 0 0 0 0 0 4.9192 -1.1845 4.9362 C 0 0 0 0 0 0 0.7694 -1.2269 3.4267 S 0 0 0 0 0 0 -0.2323 -1.8194 2.5207 O 0 0 0 0 0 0 1.8511 -2.1379 3.8172 O 0 0 0 0 0 0 1.6336 2.0630 1.8052 H 0 0 0 0 0 0 0.0897 1.4856 2.4471 H 0 0 0 0 0 0 1.4650 1.6953 3.5226 H 0 0 0 0 0 0 0.4266 -1.1256 1.2634 H 0 0 0 0 0 0 0.9107 -3.0550 0.3888 H 0 0 0 0 0 0 2.5936 -4.4624 -0.7917 H 0 0 0 0 0 0 5.1535 -1.0296 -1.2675 H 0 0 0 0 0 0 3.4635 0.3889 -0.0823 H 0 0 0 0 0 0 7.3337 -3.4201 -0.9702 H 0 0 0 0 0 0 4.6496 -4.4118 1.2837 H 0 0 0 0 0 0 4.4537 -3.2177 3.4079 H 0 0 0 0 0 0 8.0228 -0.9500 2.4710 H 0 0 0 0 0 0 9.2826 -2.0344 0.5711 H 0 0 0 0 0 0 7.5160 -1.1826 -2.4064 H 0 0 0 0 0 0 8.6016 0.2072 -2.4380 H 0 0 0 0 0 0 9.2669 -1.4191 -2.4090 H 0 0 0 0 0 0 4.1319 -0.8565 4.2569 H 0 0 0 0 0 0 4.6368 -2.1410 5.3771 H 0 0 0 0 0 0 4.9773 -0.4560 5.7443 H 0 0 0 0 0 0 10.8551 0.2520 -1.0418 O 0 5 0 0 0 0 0.2284 -0.3775 4.4943 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 52 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC01621080 > 2_R_30_4_1_3 > 22_S_25_21_24_23 > -88.1061 > 0.000143768 > 1 > 2_R_30_4_1_3 > 22_S_25_21_24_23 $$$$ ZINC01622837 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.9414 0.1529 -2.1641 C 0 0 0 0 0 0 2.5485 0.7494 -2.0881 C 0 0 0 0 0 0 1.9572 0.9720 -0.8275 C 0 0 0 0 0 0 0.6740 1.5429 -0.7332 C 0 0 0 0 0 0 -0.0339 1.9073 -1.8999 C 0 0 0 0 0 0 0.5508 1.6627 -3.1604 C 0 0 0 0 0 0 1.8385 1.1010 -3.2586 C 0 0 0 0 0 0 2.3898 0.9333 -4.4697 N 0 0 0 0 0 0 -1.4087 2.5108 -1.8246 C 0 0 0 0 0 0 -2.2299 2.2442 -2.7084 O 0 0 0 0 0 0 -1.6357 3.3294 -0.7814 N 0 0 0 0 0 0 -2.7956 4.0864 -0.4530 C 0 0 0 0 0 0 -4.0393 3.4704 -0.7065 C 0 0 0 0 0 0 -5.2403 4.1033 -0.3909 C 0 0 0 0 0 0 -5.2449 5.3748 0.2012 C 0 0 0 0 0 0 -4.0046 6.0301 0.4865 C 0 0 0 0 0 0 -2.7468 5.3837 0.1770 C 0 0 0 0 0 0 -1.5292 6.0867 0.5174 C 0 0 0 0 0 0 -1.5876 7.3693 1.1048 C 0 0 0 0 0 0 -2.8118 7.9877 1.3833 C 0 0 0 0 0 0 -4.0119 7.3210 1.0815 C 0 0 0 0 0 0 -2.7936 9.6248 2.1529 S 0 0 0 0 0 0 -4.1277 10.1944 1.9099 O 0 0 0 0 0 0 -2.5039 9.3509 3.5707 O 0 0 0 0 0 0 0.1698 5.4617 0.2723 S 0 0 0 0 0 0 0.3245 5.3750 -1.1875 O 0 0 0 0 0 0 1.0845 6.4198 0.9101 O 0 0 0 0 0 0 -6.9004 6.0554 0.5634 S 0 0 0 0 0 0 -6.9926 7.2656 -0.2664 O 0 0 0 0 0 0 -7.8474 5.0022 0.1490 O 0 0 0 0 0 0 4.6417 0.8917 -2.5530 H 0 0 0 0 0 0 4.2898 -0.1623 -1.1808 H 0 0 0 0 0 0 3.9443 -0.7166 -2.8211 H 0 0 0 0 0 0 2.4857 0.7300 0.0818 H 0 0 0 0 0 0 0.2457 1.7236 0.2433 H 0 0 0 0 0 0 -0.0008 1.9409 -4.0467 H 0 0 0 0 0 0 1.9536 1.4996 -5.1822 H 0 0 0 0 0 0 3.3928 1.0151 -4.4698 H 0 0 0 0 0 0 -0.8062 3.5434 -0.2120 H 0 0 0 0 0 0 -4.0973 2.4857 -1.1424 H 0 0 0 0 0 0 -6.1704 3.6015 -0.6033 H 0 0 0 0 0 0 -0.6869 7.9078 1.3584 H 0 0 0 0 0 0 -4.9336 7.8332 1.3218 H 0 0 0 0 0 0 -1.7116 10.3420 1.4568 O 0 5 0 0 0 0 0.1661 4.1420 0.9281 O 0 5 0 0 0 0 -6.9004 6.2804 2.0166 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 44 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 45 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 46 1 0 0 0 M CHG 3 44 -1 45 -1 46 -1 M END > ZINC01622837 > 131.53 > 7.01962e-05 > 1 $$$$ ZINC01635707 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.6119 1.9425 0.7087 C 0 0 0 0 0 0 -1.1268 2.1989 2.1342 C 0 0 0 0 0 0 -1.1956 3.7026 2.4464 C 0 0 0 0 0 0 -0.2887 1.4486 3.1753 C 0 0 0 0 0 0 1.0802 1.7823 3.3010 C 0 0 0 0 0 0 1.9178 1.1322 4.2310 C 0 0 0 0 0 0 1.3632 0.1403 5.0672 C 0 0 0 0 0 0 0.0043 -0.2058 4.9551 C 0 0 0 0 0 0 -0.8314 0.4369 4.0141 C 0 0 0 0 0 0 -2.1305 0.0903 3.9210 N 0 0 0 0 0 0 -2.8636 -0.9251 4.6573 C 0 0 0 0 0 0 -4.3239 -1.0260 4.2405 C 0 0 0 0 0 0 -5.1885 -1.9604 4.8578 C 0 0 0 0 0 0 -6.4921 -2.0723 4.5067 N 0 0 0 0 0 0 -6.9292 -1.2423 3.5304 C 0 0 0 0 0 0 -6.0592 -0.3037 2.9107 C 0 0 0 0 0 0 -4.7572 -0.1905 3.2608 N 0 0 0 0 0 0 -6.6319 0.5776 1.8354 C 0 0 0 0 0 0 -5.9724 1.4253 1.2322 O 0 0 0 0 0 0 -7.9327 0.3808 1.5670 N 0 0 0 0 0 0 -8.3147 0.9685 0.8494 H 0 0 0 0 0 0 -8.7186 -0.5660 2.2246 C 0 0 0 0 0 0 -8.2796 -1.3492 3.1565 N 0 0 0 0 0 0 -10.0225 -0.5916 1.7857 N 0 0 0 0 0 0 3.3651 1.5307 4.3482 C 0 0 0 0 0 0 3.7297 2.6621 4.0229 O 0 0 0 0 0 0 4.1884 0.5610 4.7440 N 0 0 0 0 0 0 5.6389 0.5524 4.7954 C 0 0 1 0 0 0 6.0448 1.3268 4.1432 H 0 0 0 0 0 0 6.1431 0.7684 6.2457 C 0 0 0 0 0 0 5.8022 2.1525 6.8485 C 0 0 0 0 0 0 6.3634 2.3599 8.2568 C 0 0 0 0 0 0 6.0284 1.5434 9.1440 O 0 0 0 0 0 0 6.0232 -0.8149 4.2012 C 0 0 0 0 0 0 5.1810 -1.7420 4.3237 O 0 0 0 0 0 0 -0.6072 0.8746 0.4877 H 0 0 0 0 0 0 0.4053 2.3108 0.5735 H 0 0 0 0 0 0 -1.2436 2.4315 -0.0325 H 0 0 0 0 0 0 -2.1534 1.8377 2.1556 H 0 0 0 0 0 0 -1.8378 4.2234 1.7367 H 0 0 0 0 0 0 -1.6007 3.8700 3.4450 H 0 0 0 0 0 0 -0.2111 4.1695 2.4083 H 0 0 0 0 0 0 1.5100 2.5505 2.6751 H 0 0 0 0 0 0 1.9806 -0.3583 5.8017 H 0 0 0 0 0 0 -0.3768 -0.9730 5.6099 H 0 0 0 0 0 0 -2.7105 0.5606 3.2375 H 0 0 0 0 0 0 -2.3865 -1.8943 4.5057 H 0 0 0 0 0 0 -2.8166 -0.7008 5.7237 H 0 0 0 0 0 0 -4.8330 -2.6199 5.6357 H 0 0 0 0 0 0 -10.4251 -0.0126 1.0674 H 0 0 0 0 0 0 -10.6813 -1.2401 2.1925 H 0 0 0 0 0 0 3.8705 -0.4034 4.7679 H 0 0 0 0 0 0 5.7475 -0.0161 6.8922 H 0 0 0 0 0 0 7.2261 0.6400 6.2596 H 0 0 0 0 0 0 6.1795 2.9417 6.1990 H 0 0 0 0 0 0 4.7233 2.2843 6.9064 H 0 0 0 0 0 0 7.0937 3.3593 8.4438 O 0 5 0 0 0 0 7.1024 -0.9078 3.5781 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 34 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC01635707 > 28_S_27_34_30_29 > 4.19055 > 8.76174e-05 > 1 > 28_S_27_34_30_29 $$$$ ZINC01642972 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.0671 -0.1381 0.6268 C 0 0 0 0 0 0 -1.3249 1.0584 0.2760 N 0 0 0 0 0 0 0.0346 1.2418 0.0743 C 0 0 0 0 0 0 0.2615 2.5493 -0.2620 C 0 0 0 0 0 0 -1.0486 3.0861 -0.2108 C 0 0 0 0 0 0 -1.9919 2.2250 0.1068 N 0 0 0 0 0 0 -1.3314 4.3593 -0.4653 N 0 0 0 0 0 0 1.0811 0.1933 0.1449 C 0 0 0 0 0 0 0.7845 -0.9984 0.0662 O 0 0 0 0 0 0 2.3210 0.6572 0.3615 N 0 0 0 0 0 0 3.5390 -0.0436 0.4519 C 0 0 0 0 0 0 3.7220 -1.4504 0.3459 C 0 0 0 0 0 0 5.0726 -1.5854 0.5047 C 0 0 0 0 0 0 5.6288 -0.3215 0.6802 N 0 0 0 0 0 0 4.6616 0.6261 0.6493 N 0 0 0 0 0 0 7.0072 0.1063 0.8685 C 0 0 0 0 0 0 5.7684 -2.9006 0.4746 C 0 0 0 0 0 0 5.1639 -3.9033 0.0913 O 0 0 0 0 0 0 7.0284 -2.9019 0.9313 N 0 0 0 0 0 0 8.0056 -3.9265 0.9742 C 0 0 0 0 0 0 7.7733 -5.2891 0.6798 C 0 0 0 0 0 0 8.8361 -6.2097 0.7610 C 0 0 0 0 0 0 10.1285 -5.7825 1.1324 C 0 0 0 0 0 0 11.1775 -6.7186 1.2049 C 0 0 0 0 0 0 12.4692 -6.3068 1.5750 C 0 0 0 0 0 0 12.7323 -4.9522 1.8722 C 0 0 0 0 0 0 11.6863 -4.0008 1.8011 C 0 0 0 0 0 0 10.3751 -4.4173 1.4320 C 0 0 0 0 0 0 9.2954 -3.5107 1.3498 C 0 0 0 0 0 0 12.0440 -2.2610 2.1804 S 0 0 0 0 0 0 11.1583 -1.9572 3.3179 O 0 0 0 0 0 0 13.4783 -2.2070 2.4981 O 0 0 0 0 0 0 13.7514 -7.5648 1.6360 S 0 0 0 0 0 0 14.8566 -6.9537 2.3891 O 0 0 0 0 0 0 13.0923 -8.6893 2.3220 O 0 0 0 0 0 0 -1.6368 -0.5897 1.5209 H 0 0 0 0 0 0 -3.1130 0.1018 0.8205 H 0 0 0 0 0 0 -2.0134 -0.8547 -0.1932 H 0 0 0 0 0 0 1.1927 3.0343 -0.5107 H 0 0 0 0 0 0 -0.6323 5.0207 -0.7623 H 0 0 0 0 0 0 -2.2927 4.6629 -0.4505 H 0 0 0 0 0 0 2.4047 1.6540 0.4605 H 0 0 0 0 0 0 3.0034 -2.2412 0.1839 H 0 0 0 0 0 0 7.6447 -0.3172 0.0910 H 0 0 0 0 0 0 7.0817 1.1931 0.8117 H 0 0 0 0 0 0 7.3691 -0.2098 1.8479 H 0 0 0 0 0 0 7.3681 -2.0066 1.2435 H 0 0 0 0 0 0 6.7984 -5.6519 0.3946 H 0 0 0 0 0 0 8.6593 -7.2509 0.5365 H 0 0 0 0 0 0 11.0271 -7.7651 0.9840 H 0 0 0 0 0 0 13.7310 -4.6495 2.1515 H 0 0 0 0 0 0 9.4559 -2.4673 1.5745 H 0 0 0 0 0 0 11.6692 -1.5444 0.9485 O 0 5 0 0 0 0 14.0402 -7.8247 0.2165 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 53 1 0 0 0 33 34 2 0 0 0 33 35 2 0 0 0 33 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC01642972 > 12.5729 > 0.000165471 > 1 $$$$ ZINC01643915 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.2100 3.4293 0.1019 C 0 0 0 0 0 0 0.4382 4.2243 1.3044 N 0 0 0 0 0 0 -0.1588 3.7341 2.5438 C 0 0 0 0 0 0 0.0606 2.2538 2.8153 C 0 0 0 0 0 0 1.3246 1.7656 3.2025 C 0 0 0 0 0 0 1.5593 0.4609 3.4362 N 0 0 0 0 0 0 0.5176 -0.3869 3.2737 C 0 0 0 0 0 0 -0.7622 0.1282 2.8778 C 0 0 0 0 0 0 -0.9968 1.4414 2.6470 N 0 0 0 0 0 0 -1.7636 -0.8527 2.7412 C 0 0 0 0 0 0 -1.5827 -2.1587 2.9389 N 0 0 0 0 0 0 -0.3462 -2.4896 3.3041 C 0 0 0 0 0 0 0.7063 -1.7012 3.4856 N 0 0 0 0 0 0 -0.1338 -3.7821 3.5136 N 0 0 0 0 0 0 -3.0048 -0.4969 2.3791 N 0 0 0 0 0 0 0.7471 5.5381 1.2057 C 0 0 0 0 0 0 2.0366 5.9907 1.5791 C 0 0 0 0 0 0 2.3601 7.3561 1.4872 C 0 0 0 0 0 0 1.4054 8.2919 1.0401 C 0 0 0 0 0 0 0.1212 7.8416 0.6612 C 0 0 0 0 0 0 -0.2107 6.4774 0.7476 C 0 0 0 0 0 0 -2.0792 5.8906 0.2300 Br 0 0 0 0 0 0 1.7763 9.7422 0.9433 C 0 0 0 0 0 0 2.9432 10.0712 0.7307 O 0 0 0 0 0 0 0.7809 10.5890 1.1882 N 0 0 0 0 0 0 0.8298 12.0212 1.4040 C 0 0 1 0 0 0 1.8457 12.3415 1.6390 H 0 0 0 0 0 0 0.3084 12.7752 0.1553 C 0 0 0 0 0 0 1.1919 12.6077 -1.1036 C 0 0 0 0 0 0 0.6339 13.3261 -2.3318 C 0 0 0 0 0 0 1.2917 14.2896 -2.7842 O 0 0 0 0 0 0 -0.0388 12.2191 2.6608 C 0 0 0 0 0 0 -0.9125 11.3409 2.8882 O 0 0 0 0 0 0 3.2392 4.8850 2.1545 Cl 0 0 0 0 0 0 -0.8178 3.0646 0.0655 H 0 0 0 0 0 0 0.3889 4.0140 -0.8021 H 0 0 0 0 0 0 0.8795 2.5689 0.0802 H 0 0 0 0 0 0 -1.2303 3.9410 2.5239 H 0 0 0 0 0 0 0.2426 4.2961 3.3888 H 0 0 0 0 0 0 2.1649 2.4350 3.3159 H 0 0 0 0 0 0 0.7735 -4.1035 3.8082 H 0 0 0 0 0 0 -0.8840 -4.4457 3.4179 H 0 0 0 0 0 0 -3.6536 -1.1920 2.0514 H 0 0 0 0 0 0 -3.1332 0.4599 2.0768 H 0 0 0 0 0 0 3.3469 7.6965 1.7680 H 0 0 0 0 0 0 -0.6193 8.5447 0.3040 H 0 0 0 0 0 0 -0.0873 10.2596 1.6039 H 0 0 0 0 0 0 -0.7101 12.4550 -0.0693 H 0 0 0 0 0 0 0.2368 13.8375 0.3919 H 0 0 0 0 0 0 2.1987 12.9733 -0.9042 H 0 0 0 0 0 0 1.2874 11.5553 -1.3641 H 0 0 0 0 0 0 -0.4230 12.8793 -2.8305 O 0 5 0 0 0 0 0.2237 13.1785 3.4159 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 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 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 46 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 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC01643915 > 26_S_25_32_28_27 > -44.9055 > 6.41607e-05 > 1 > 26_S_25_32_28_27 $$$$ ZINC01658936 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.5928 4.0045 -0.4680 C 0 0 0 0 0 0 1.3756 3.2948 -0.4973 C 0 0 0 0 0 0 1.3564 1.8907 -0.3448 C 0 0 0 0 0 0 2.5816 1.2060 -0.1670 C 0 0 0 0 0 0 3.7990 1.9144 -0.1328 C 0 0 0 0 0 0 3.8108 3.3161 -0.2908 C 0 0 0 0 0 0 5.1234 4.0739 -0.2957 C 0 0 0 0 0 0 5.2738 5.0877 1.2061 S 0 0 0 0 0 0 6.9017 5.7776 1.2402 C 0 0 0 0 0 0 7.3781 6.3703 2.4236 C 0 0 0 0 0 0 8.6784 6.9106 2.4259 C 0 0 0 0 0 0 9.2737 7.5565 3.6353 C 0 0 0 0 0 0 8.6612 7.6684 4.6947 O 0 0 0 0 0 0 10.5278 8.0088 3.4821 N 0 0 0 0 0 0 10.9356 8.4406 4.2924 H 0 0 0 0 0 0 11.2386 7.9027 2.2857 C 0 0 0 0 0 0 10.7599 7.3608 1.2120 N 0 0 0 0 0 0 9.4548 6.8410 1.2500 C 0 0 0 0 0 0 8.9959 6.2785 0.1142 N 0 0 0 0 0 0 7.7495 5.7590 0.1129 C 0 0 0 0 0 0 12.5086 8.4355 2.3549 N 0 0 0 0 0 0 0.0502 1.1442 -0.4243 C 0 0 0 0 0 0 -0.9139 1.6365 -1.0136 O 0 0 0 0 0 0 0.0148 -0.0157 0.2306 N 0 0 0 0 0 0 -1.1069 -0.9076 0.4628 C 0 0 1 0 0 0 -2.0464 -0.3617 0.3677 H 0 0 0 0 0 0 -1.0884 -2.0967 -0.5329 C 0 0 0 0 0 0 -1.2856 -1.7037 -2.0170 C 0 0 0 0 0 0 -1.3219 -2.9029 -2.9666 C 0 0 0 0 0 0 -0.3277 -3.6626 -2.9845 O 0 0 0 0 0 0 -0.9533 -1.3260 1.9362 C 0 0 0 0 0 0 0.2140 -1.3222 2.4062 O 0 0 0 0 0 0 2.5872 5.0777 -0.5850 H 0 0 0 0 0 0 0.4442 3.8234 -0.6428 H 0 0 0 0 0 0 2.5915 0.1293 -0.0637 H 0 0 0 0 0 0 4.7197 1.3678 0.0058 H 0 0 0 0 0 0 5.9569 3.3729 -0.3507 H 0 0 0 0 0 0 5.1653 4.7089 -1.1810 H 0 0 0 0 0 0 6.7584 6.4050 3.3083 H 0 0 0 0 0 0 7.4323 5.3239 -0.8221 H 0 0 0 0 0 0 13.1159 8.4076 1.5484 H 0 0 0 0 0 0 12.9387 8.8548 3.1625 H 0 0 0 0 0 0 0.7511 -0.2612 0.8856 H 0 0 0 0 0 0 -0.1540 -2.6492 -0.4257 H 0 0 0 0 0 0 -1.8755 -2.7970 -0.2513 H 0 0 0 0 0 0 -2.2088 -1.1363 -2.1297 H 0 0 0 0 0 0 -0.4770 -1.0540 -2.3468 H 0 0 0 0 0 0 -2.3299 -3.0274 -3.6985 O 0 5 0 0 0 0 -1.9872 -1.5765 2.5920 O 0 5 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 22 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 20 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 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 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 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 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC01658936 > 25_S_24_31_27_26 > -44.3098 > 8.95432e-05 > 1 > 25_S_24_31_27_26 $$$$ ZINC01669225 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.3496 -3.5765 3.2122 C 0 0 0 0 0 0 -3.7068 -2.2819 2.7499 C 0 0 0 0 0 0 -4.4851 -1.3179 2.0821 C 0 0 0 0 0 0 -3.9030 -0.1167 1.6325 C 0 0 0 0 0 0 -4.7094 0.8674 0.9143 C 0 0 0 0 0 0 -4.1725 2.0198 0.4719 C 0 0 0 0 0 0 -4.9920 2.9927 -0.2413 C 0 0 0 0 0 0 -6.1893 2.8573 -0.5027 O 0 0 0 0 0 0 -4.3407 4.1105 -0.5973 N 0 0 0 0 0 0 -4.8642 4.8109 -1.0927 H 0 0 0 0 0 0 -3.0472 4.4078 -0.3530 C 0 0 0 0 0 0 -2.6332 5.5044 -0.7104 O 0 0 0 0 0 0 -2.2504 3.4710 0.3135 N 0 0 0 0 0 0 -2.7739 2.3449 0.7050 C 0 0 0 0 0 0 -2.0232 1.3640 1.4012 N 0 0 0 0 0 0 -2.5301 0.1659 1.8476 C 0 0 0 0 0 0 -1.7604 -0.8237 2.5137 C 0 0 0 0 0 0 -2.3325 -2.0341 2.9597 C 0 0 0 0 0 0 -1.4466 -3.0613 3.6423 C 0 0 0 0 0 0 -0.5882 1.6585 1.6036 C 0 0 0 0 0 0 0.2987 1.2333 0.4114 C 0 0 1 0 0 0 -0.1788 1.4953 -0.5344 H 0 0 0 0 0 0 1.6932 1.9043 0.4491 C 0 0 2 0 0 0 1.5802 2.9894 0.4268 H 0 0 0 0 0 0 2.5992 1.4482 -0.7136 C 0 0 1 0 0 0 2.0332 1.3893 -1.6436 H 0 0 0 0 0 0 3.8921 2.2416 -0.9032 C 0 0 0 0 0 0 4.7208 1.3875 -1.6844 O 0 0 0 0 0 0 4.7210 1.7731 -3.2669 P 0 0 0 0 0 0 3.2587 1.8912 -3.6335 O 0 0 0 0 0 0 3.1678 0.1918 -0.4014 O 0 0 0 0 0 0 2.3618 1.5004 1.6289 O 0 0 0 0 0 0 0.4977 -0.1696 0.4571 O 0 0 0 0 0 0 -4.2222 -3.7031 4.2872 H 0 0 0 0 0 0 -5.4179 -3.5907 2.9960 H 0 0 0 0 0 0 -3.8932 -4.4268 2.7050 H 0 0 0 0 0 0 -5.5332 -1.5032 1.9004 H 0 0 0 0 0 0 -5.7508 0.6391 0.7392 H 0 0 0 0 0 0 -0.7014 -0.6952 2.6711 H 0 0 0 0 0 0 -1.7885 -3.2482 4.6599 H 0 0 0 0 0 0 -1.4575 -4.0004 3.0891 H 0 0 0 0 0 0 -0.4111 -2.7224 3.6931 H 0 0 0 0 0 0 -0.2025 1.2496 2.5346 H 0 0 0 0 0 0 -0.4503 2.7283 1.7619 H 0 0 0 0 0 0 3.7012 3.2043 -1.3845 H 0 0 0 0 0 0 4.3957 2.4489 0.0398 H 0 0 0 0 0 0 3.9574 0.3085 -0.9740 H 0 0 0 0 0 0 2.9067 0.7920 1.2784 H 0 0 0 0 0 0 1.3643 -0.3140 0.0668 H 0 0 0 0 0 0 5.4627 3.0865 -3.3336 O 0 5 0 0 0 0 5.4260 0.6209 -3.9373 O 0 5 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 18 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 16 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 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 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 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 39 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 33 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 31 47 1 0 0 0 32 48 1 0 0 0 33 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC01669225 > 21_S_33_23_20_22 > 23_R_32_25_21_24 > 25_R_31_23_27_26 > -116.028 > 9.47641e-05 > 1 > 21_S_33_23_20_22 > 23_R_32_25_21_24 > 25_R_31_23_27_26 $$$$ ZINC01699142 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -0.7302 4.5829 -0.9639 C 0 0 0 0 0 0 -2.0291 5.1264 -0.8971 C 0 0 0 0 0 0 -3.1031 4.3195 -0.4725 C 0 0 0 0 0 0 -2.8835 2.9814 -0.0918 C 0 0 0 0 0 0 -1.5833 2.4415 -0.1568 C 0 0 0 0 0 0 -0.5045 3.2330 -0.6183 C 0 0 0 0 0 0 0.8275 2.7444 -0.6719 N 0 0 0 0 0 0 1.3010 1.5943 -1.2158 C 0 0 0 0 0 0 0.4329 0.4270 -2.0445 S 0 0 0 0 0 0 2.6334 1.5647 -1.0085 N 0 0 0 0 0 0 3.6275 0.9606 -1.8770 C 0 0 0 0 0 0 4.6962 2.0429 -2.0446 C 0 0 0 0 0 0 4.5906 3.0596 -1.3100 O 0 0 0 0 0 0 -4.7552 5.0097 -0.3858 S 0 0 0 0 0 0 -4.8116 6.1698 -1.2908 O 0 0 0 0 0 0 -5.7180 3.9064 -0.5399 O 0 0 0 0 0 0 -4.8707 5.6143 1.2978 C 0 0 0 0 0 0 -5.3805 4.7760 2.3089 C 0 0 0 0 0 0 -5.4700 5.2521 3.6326 C 0 0 0 0 0 0 -5.0619 6.5667 3.9456 C 0 0 0 0 0 0 -4.5160 7.3879 2.9303 C 0 0 0 0 0 0 -4.4281 6.9156 1.6053 C 0 0 0 0 0 0 -5.1426 6.9857 5.2998 N 0 0 0 0 0 0 -5.6427 8.1373 5.8160 C 0 0 0 0 0 0 -6.3723 9.3936 4.9841 S 0 0 0 0 0 0 -5.4876 8.0840 7.1548 N 0 0 0 0 0 0 -6.3617 8.6813 8.1480 C 0 0 0 0 0 0 -6.6295 7.5543 9.1480 C 0 0 0 0 0 0 -5.9467 6.5055 9.0132 O 0 0 0 0 0 0 0.0900 5.2014 -1.3003 H 0 0 0 0 0 0 -2.2084 6.1530 -1.1818 H 0 0 0 0 0 0 -3.7127 2.3727 0.2378 H 0 0 0 0 0 0 -1.4189 1.4150 0.1385 H 0 0 0 0 0 0 1.5447 3.4013 -0.4018 H 0 0 0 0 0 0 3.1065 2.3829 -0.6190 H 0 0 0 0 0 0 4.0615 0.0743 -1.4171 H 0 0 0 0 0 0 3.2336 0.6957 -2.8581 H 0 0 0 0 0 0 -5.7123 3.7779 2.0623 H 0 0 0 0 0 0 -5.8715 4.6103 4.4042 H 0 0 0 0 0 0 -4.1731 8.3862 3.1622 H 0 0 0 0 0 0 -4.0335 7.5485 0.8240 H 0 0 0 0 0 0 -4.9369 6.2773 5.9889 H 0 0 0 0 0 0 -5.1616 7.2212 7.5957 H 0 0 0 0 0 0 -5.8728 9.5162 8.6475 H 0 0 0 0 0 0 -7.3106 9.0210 7.7334 H 0 0 0 0 0 0 5.5949 1.8384 -2.8834 O 0 5 0 0 0 0 -7.4915 7.7567 10.0249 O 0 5 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 14 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 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 46 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 M CHG 2 46 -1 47 -1 M END > ZINC01699142 > -49.4188 > 0.000103263 > 1 $$$$ ZINC01702301 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 9.9964 5.9648 -2.9589 C 0 0 0 0 0 0 9.4615 5.6576 -1.6373 N 0 0 0 0 0 0 10.4755 5.4967 -0.5814 C 0 0 0 0 0 0 10.3948 4.1575 0.1442 C 0 0 0 0 0 0 10.5413 4.0099 1.4774 C 0 0 0 0 0 0 10.1473 2.8367 2.1186 N 0 0 0 0 0 0 9.3255 1.9531 1.4142 C 0 0 0 0 0 0 8.4639 1.0040 2.0929 C 0 0 0 0 0 0 7.5360 0.3237 1.3929 C 0 0 0 0 0 0 7.4620 0.4897 0.0034 N 0 0 0 0 0 0 6.7137 0.0155 -0.4791 H 0 0 0 0 0 0 8.2583 1.3027 -0.7221 C 0 0 0 0 0 0 8.1661 1.3748 -1.9500 O 0 0 0 0 0 0 9.2131 2.0906 0.0666 C 0 0 0 0 0 0 9.8942 3.0978 -0.6017 N 0 0 0 0 0 0 6.6027 -0.4820 2.0078 N 0 0 0 0 0 0 8.1470 5.3591 -1.4345 C 0 0 0 0 0 0 7.3755 4.7780 -2.4672 C 0 0 0 0 0 0 6.0853 4.2775 -2.2045 C 0 0 0 0 0 0 5.5362 4.3458 -0.9072 C 0 0 0 0 0 0 6.2655 5.0052 0.1063 C 0 0 0 0 0 0 7.5558 5.5062 -0.1572 C 0 0 0 0 0 0 4.2019 3.7102 -0.6272 C 0 0 0 0 0 0 3.3601 3.6096 -1.5212 O 0 0 0 0 0 0 4.0697 3.1882 0.5941 N 0 0 0 0 0 0 3.0648 2.2381 1.0375 C 0 0 2 0 0 0 2.5316 1.8083 0.1880 H 0 0 0 0 0 0 2.0556 2.9097 2.0038 C 0 0 0 0 0 0 1.2282 4.0520 1.3691 C 0 0 0 0 0 0 0.1690 4.6242 2.3120 C 0 0 0 0 0 0 0.2648 5.8340 2.6186 O 0 0 0 0 0 0 3.9053 1.1332 1.6892 C 0 0 0 0 0 0 4.5664 1.4423 2.7078 O 0 0 0 0 0 0 9.2602 6.4985 -3.5616 H 0 0 0 0 0 0 10.8807 6.5990 -2.8909 H 0 0 0 0 0 0 10.2706 5.0476 -3.4815 H 0 0 0 0 0 0 11.4841 5.6011 -0.9825 H 0 0 0 0 0 0 10.3489 6.3021 0.1432 H 0 0 0 0 0 0 10.8188 4.8185 2.1372 H 0 0 0 0 0 0 10.0916 2.8231 3.1252 H 0 0 0 0 0 0 8.5047 0.9008 3.1671 H 0 0 0 0 0 0 9.5267 3.3295 -1.5170 H 0 0 0 0 0 0 5.6902 -0.4883 1.5166 H 0 0 0 0 0 0 6.2722 -0.0723 2.8774 H 0 0 0 0 0 0 7.7837 4.6320 -3.4545 H 0 0 0 0 0 0 5.5306 3.7824 -2.9886 H 0 0 0 0 0 0 5.8539 5.0926 1.1019 H 0 0 0 0 0 0 8.1077 5.9504 0.6559 H 0 0 0 0 0 0 4.8583 3.1911 1.2248 H 0 0 0 0 0 0 1.3724 2.1471 2.3799 H 0 0 0 0 0 0 2.5785 3.2921 2.8812 H 0 0 0 0 0 0 1.8834 4.8615 1.0501 H 0 0 0 0 0 0 0.7201 3.6908 0.4762 H 0 0 0 0 0 0 -0.7436 3.8576 2.6927 O 0 5 0 0 0 0 4.0601 0.0507 1.0776 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 16 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 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC01702301 > 26_R_25_32_28_27 > -0.239298 > 7.68711e-05 > 1 > 26_R_25_32_28_27 $$$$ ZINC01702301 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 10.1154 5.1693 -3.2129 C 0 0 0 0 0 0 9.4195 5.3743 -1.9473 N 0 0 0 0 0 0 10.2780 5.2432 -0.7572 C 0 0 0 0 0 0 9.8266 4.2004 0.2673 C 0 0 0 0 0 0 10.0518 4.3072 1.5937 C 0 0 0 0 0 0 9.4436 3.4360 2.4941 N 0 0 0 0 0 0 8.5061 2.5512 2.0685 C 0 0 0 0 0 0 7.7321 1.7985 2.9639 C 0 0 0 0 0 0 6.7617 0.9395 2.4212 C 0 0 0 0 0 0 6.5641 0.7709 1.1046 N 0 0 0 0 0 0 5.9932 1.3448 -1.1790 H 0 0 0 0 0 0 7.2627 1.5330 0.2429 C 0 0 0 0 0 0 6.9639 1.4490 -1.0849 O 0 0 0 0 0 0 8.2743 2.4190 0.6766 C 0 0 0 0 0 0 8.9875 3.1845 -0.1825 N 0 0 0 0 0 0 5.9755 0.2173 3.2101 N 0 0 0 0 0 0 8.0624 5.4472 -1.8644 C 0 0 0 0 0 0 7.2464 4.8938 -2.8803 C 0 0 0 0 0 0 5.8649 4.7186 -2.6723 C 0 0 0 0 0 0 5.2860 5.0837 -1.4429 C 0 0 0 0 0 0 6.0648 5.7440 -0.4734 C 0 0 0 0 0 0 7.4388 5.9448 -0.6949 C 0 0 0 0 0 0 3.9034 4.6272 -1.1138 C 0 0 0 0 0 0 2.9218 5.0061 -1.7535 O 0 0 0 0 0 0 3.9029 3.7296 -0.1282 N 0 0 0 0 0 0 2.9083 2.6871 0.0750 C 0 0 2 0 0 0 1.9017 3.0682 -0.1007 H 0 0 0 0 0 0 3.0582 2.1477 1.5223 C 0 0 0 0 0 0 2.9264 3.2214 2.6328 C 0 0 0 0 0 0 3.2214 2.6951 4.0389 C 0 0 0 0 0 0 2.3604 2.9049 4.9203 O 0 0 0 0 0 0 3.2259 1.5540 -0.9288 C 0 0 0 0 0 0 4.4253 1.4081 -1.2831 O 0 0 0 0 0 0 9.6274 5.7180 -4.0192 H 0 0 0 0 0 0 11.1471 5.5178 -3.1633 H 0 0 0 0 0 0 10.1242 4.1094 -3.4705 H 0 0 0 0 0 0 11.3028 4.9990 -1.0384 H 0 0 0 0 0 0 10.3240 6.2153 -0.2650 H 0 0 0 0 0 0 10.6238 5.1063 2.0411 H 0 0 0 0 0 0 9.4998 3.5998 3.4850 H 0 0 0 0 0 0 7.8345 1.8895 4.0331 H 0 0 0 0 0 0 8.6510 3.2121 -1.1376 H 0 0 0 0 0 0 5.2887 -0.2432 2.6350 H 0 0 0 0 0 0 5.4215 0.8780 3.7903 H 0 0 0 0 0 0 7.6725 4.4915 -3.7852 H 0 0 0 0 0 0 5.2666 4.1928 -3.4033 H 0 0 0 0 0 0 5.6250 6.0202 0.4741 H 0 0 0 0 0 0 8.0249 6.3779 0.1000 H 0 0 0 0 0 0 4.8171 3.4346 0.1703 H 0 0 0 0 0 0 2.3124 1.3701 1.6902 H 0 0 0 0 0 0 4.0215 1.6490 1.6218 H 0 0 0 0 0 0 3.6205 4.0418 2.4599 H 0 0 0 0 0 0 1.9250 3.6501 2.6148 H 0 0 0 0 0 0 4.3220 2.1298 4.2347 O 0 5 0 0 0 0 2.2726 0.8694 -1.3552 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 41 1 0 0 0 8 9 2 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC01702301 > 26_R_25_32_28_27 > -72.6169 > 5.35986e-05 > 1 > 26_R_25_32_28_27 $$$$ ZINC01702302 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.0856 7.1388 2.7373 C 0 0 0 0 0 0 1.2149 5.7840 2.3694 C 0 0 0 0 0 0 0.9194 5.3734 1.0542 C 0 0 0 0 0 0 0.4868 6.3321 0.1120 C 0 0 0 0 0 0 0.3571 7.6849 0.4814 C 0 0 0 0 0 0 0.6672 8.1040 1.7955 C 0 0 0 0 0 0 0.5147 9.5443 2.2065 C 0 0 0 0 0 0 0.2822 9.8380 3.3804 O 0 0 0 0 0 0 0.7218 10.4318 1.2349 N 0 0 0 0 0 0 0.8108 11.8780 1.3132 C 0 0 2 0 0 0 1.0181 12.1905 2.3376 H 0 0 0 0 0 0 -0.5005 12.5379 0.8143 C 0 0 0 0 0 0 -1.7477 12.2315 1.6776 C 0 0 0 0 0 0 -3.0178 12.9192 1.1735 C 0 0 0 0 0 0 -3.5904 13.7145 1.9522 O 0 0 0 0 0 0 2.0409 12.2206 0.4530 C 0 0 0 0 0 0 2.3209 11.4208 -0.4775 O 0 0 0 0 0 0 1.0534 4.0755 0.7251 N 0 0 0 0 0 0 0.8409 3.4602 -0.5743 C 0 0 0 0 0 0 1.1495 1.9871 -0.5482 C 0 0 0 0 0 0 1.5822 1.3667 0.6928 N 0 0 0 0 0 0 1.8494 0.1116 0.7273 C 0 0 0 0 0 0 2.3115 -0.6898 1.9369 C 0 0 0 0 0 0 2.5288 0.0248 3.4331 S 0 0 0 0 0 0 2.5545 -2.0407 1.7873 N 0 0 0 0 0 0 2.3904 -2.6139 0.6368 C 0 0 0 0 0 0 1.9731 -2.0183 -0.5578 N 0 0 0 0 0 0 1.7197 -0.7463 -0.5204 C 0 0 0 0 0 0 1.2977 -0.0376 -1.6413 N 0 0 0 0 0 0 1.1889 -0.5358 -2.5095 H 0 0 0 0 0 0 1.0261 1.2847 -1.6370 N 0 0 0 0 0 0 2.6510 -3.9524 0.5676 N 0 0 0 0 0 0 1.3095 7.4485 3.7480 H 0 0 0 0 0 0 1.5420 5.0687 3.1087 H 0 0 0 0 0 0 0.2453 6.0538 -0.9016 H 0 0 0 0 0 0 0.0143 8.4041 -0.2499 H 0 0 0 0 0 0 1.1441 10.1412 0.3581 H 0 0 0 0 0 0 -0.3560 13.6184 0.7827 H 0 0 0 0 0 0 -0.6918 12.2381 -0.2170 H 0 0 0 0 0 0 -1.9437 11.1610 1.6934 H 0 0 0 0 0 0 -1.5677 12.5321 2.7092 H 0 0 0 0 0 0 1.3733 3.4089 1.4216 H 0 0 0 0 0 0 1.4725 3.9548 -1.3132 H 0 0 0 0 0 0 -0.1949 3.6142 -0.8790 H 0 0 0 0 0 0 2.5510 -4.4751 -0.2865 H 0 0 0 0 0 0 2.9594 -4.4903 1.3612 H 0 0 0 0 0 0 -3.4280 12.6163 0.0307 O 0 5 0 0 0 0 2.7218 13.2210 0.7645 O 0 5 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 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 31 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 32 45 1 0 0 0 32 46 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC01702302 > 10_R_9_16_12_11 > -5.73613 > 0.000138789 > 1 > 10_R_9_16_12_11 $$$$ ZINC01703691 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -2.1876 2.0373 -2.5836 C 0 0 0 0 0 0 -2.5119 2.1075 -1.0733 C 0 0 0 0 0 0 -1.8633 3.3308 -0.5808 N 0 0 0 0 0 0 -1.4241 3.3182 0.6341 C 0 0 0 0 0 0 -1.4103 2.2265 1.5002 N 0 0 0 0 0 0 -1.7030 1.0750 0.9928 C 0 0 0 0 0 0 -2.0674 0.8806 -0.3494 N 0 0 0 0 0 0 -2.2175 -0.3265 -0.9499 C 0 0 0 0 0 0 -3.4507 -1.0105 -0.9007 C 0 0 0 0 0 0 -3.5917 -2.2597 -1.5323 C 0 0 0 0 0 0 -2.5031 -2.8350 -2.2156 C 0 0 0 0 0 0 -1.2556 -2.1646 -2.2680 C 0 0 0 0 0 0 -1.1285 -0.9153 -1.6281 C 0 0 0 0 0 0 -0.1384 -2.6520 -2.9103 O 0 0 0 0 0 0 -0.2350 -3.9024 -3.5802 C 0 0 0 0 0 0 1.1165 -4.2427 -4.2172 C 0 0 0 0 0 0 1.9870 -4.7547 -3.2173 O 0 0 0 0 0 0 3.2258 -5.2158 -3.6061 C 0 0 0 0 0 0 3.7439 -5.1029 -4.9196 C 0 0 0 0 0 0 5.0203 -5.6111 -5.2289 C 0 0 0 0 0 0 5.8008 -6.2472 -4.2420 C 0 0 0 0 0 0 5.2921 -6.3448 -2.9261 C 0 0 0 0 0 0 4.0166 -5.8338 -2.6185 C 0 0 0 0 0 0 7.0820 -6.7237 -4.6294 N 0 0 0 0 0 0 7.8722 -7.6382 -4.0451 C 0 0 0 0 0 0 7.5847 -8.2484 -3.0147 O 0 0 0 0 0 0 9.0831 -7.7992 -4.8207 C 0 0 0 0 0 0 10.0077 -8.7233 -4.5109 C 0 0 0 0 0 0 11.3007 -8.9231 -5.3206 C 0 0 0 0 0 0 11.2638 -8.5259 -6.5066 O 0 0 0 0 0 0 -1.6456 -0.0481 1.7866 N 0 0 0 0 0 0 -0.8984 4.4796 1.1203 N 0 0 0 0 0 0 -4.0353 2.3088 -0.9025 C 0 0 0 0 0 0 -2.7166 1.2248 -3.0824 H 0 0 0 0 0 0 -2.4696 2.9595 -3.0927 H 0 0 0 0 0 0 -1.1198 1.8893 -2.7491 H 0 0 0 0 0 0 -4.2858 -0.5817 -0.3663 H 0 0 0 0 0 0 -4.5370 -2.7803 -1.4894 H 0 0 0 0 0 0 -2.6499 -3.7947 -2.6867 H 0 0 0 0 0 0 -0.1795 -0.3996 -1.6590 H 0 0 0 0 0 0 -0.5367 -4.6991 -2.8984 H 0 0 0 0 0 0 -0.9876 -3.8262 -4.3663 H 0 0 0 0 0 0 0.9627 -5.0059 -4.9817 H 0 0 0 0 0 0 1.5394 -3.3601 -4.6995 H 0 0 0 0 0 0 3.1846 -4.6294 -5.7106 H 0 0 0 0 0 0 5.3935 -5.5156 -6.2380 H 0 0 0 0 0 0 5.8674 -6.8037 -2.1357 H 0 0 0 0 0 0 3.6408 -5.9199 -1.6099 H 0 0 0 0 0 0 7.4464 -6.3838 -5.5036 H 0 0 0 0 0 0 9.2788 -7.1764 -5.6822 H 0 0 0 0 0 0 9.8664 -9.3723 -3.6602 H 0 0 0 0 0 0 -1.7705 -0.9835 1.4319 H 0 0 0 0 0 0 -1.3346 -0.0110 2.7440 H 0 0 0 0 0 0 -0.8062 5.3099 0.5631 H 0 0 0 0 0 0 -0.4940 4.5223 2.0393 H 0 0 0 0 0 0 -4.3182 2.3424 0.1505 H 0 0 0 0 0 0 -4.3648 3.2429 -1.3585 H 0 0 0 0 0 0 -4.6044 1.5076 -1.3718 H 0 0 0 0 0 0 12.2629 -9.4148 -4.6972 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC01703691 > -79.2504 > 0.000103515 > 1 $$$$ ZINC01704185 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.5670 0.9203 -1.0056 C 0 0 0 0 0 0 1.7453 0.1497 -0.9765 C 0 0 0 0 0 0 2.3669 -0.1953 0.2484 C 0 0 0 0 0 0 1.7542 0.2608 1.4411 C 0 0 0 0 0 0 0.5758 1.0310 1.4085 C 0 0 0 0 0 0 -0.0338 1.3793 0.1850 C 0 0 0 0 0 0 -1.2701 2.1897 0.1428 C 0 0 0 0 0 0 -1.4359 3.4343 0.8096 C 0 0 0 0 0 0 -2.5775 4.1369 0.7624 N 0 0 0 0 0 0 -3.5966 3.6177 0.0375 C 0 0 0 0 0 0 -3.4155 2.3704 -0.6388 C 0 0 0 0 0 0 -2.2651 1.6596 -0.5903 N 0 0 0 0 0 0 -4.5426 1.9391 -1.3603 C 0 0 0 0 0 0 -5.6968 2.5918 -1.4304 N 0 0 0 0 0 0 -5.7465 3.7500 -0.7563 C 0 0 0 0 0 0 -4.7558 4.2872 -0.0316 N 0 0 0 0 0 0 -7.0240 4.5120 -0.8168 C 0 0 0 0 0 0 -7.2295 5.6708 -0.0279 C 0 0 0 0 0 0 -8.4376 6.3953 -0.0821 C 0 0 0 0 0 0 -9.4870 5.9829 -0.9324 C 0 0 0 0 0 0 -9.2953 4.8297 -1.7247 C 0 0 0 0 0 0 -8.0847 4.1097 -1.6656 C 0 0 0 0 0 0 -10.7548 6.7398 -0.9919 N 0 3 0 0 0 0 -11.6336 6.3386 -1.7484 O 0 0 0 0 0 0 -10.8697 7.7339 -0.2821 O 0 5 0 0 0 0 -4.5051 0.7878 -2.0418 N 0 0 0 0 0 0 -0.4536 4.0071 1.5205 N 0 0 0 0 0 0 3.5090 -0.9383 0.2786 N 0 0 0 0 0 0 4.1965 -1.4435 -0.9141 C 0 0 0 0 0 0 5.0597 -0.3636 -1.5893 C 0 0 0 0 0 0 6.2717 -0.1987 -0.8788 O 0 0 0 0 0 0 4.2021 -1.3373 1.5078 C 0 0 0 0 0 0 3.5392 -2.5521 2.1801 C 0 0 0 0 0 0 3.9213 -3.7406 1.5155 O 0 0 0 0 0 0 0.1157 1.1629 -1.9567 H 0 0 0 0 0 0 2.1537 -0.1658 -1.9228 H 0 0 0 0 0 0 2.1675 0.0285 2.4092 H 0 0 0 0 0 0 0.1311 1.3541 2.3389 H 0 0 0 0 0 0 -6.4472 6.0145 0.6341 H 0 0 0 0 0 0 -8.5558 7.2743 0.5354 H 0 0 0 0 0 0 -10.0811 4.4912 -2.3851 H 0 0 0 0 0 0 -7.9717 3.2327 -2.2868 H 0 0 0 0 0 0 -3.7056 0.1848 -1.9072 H 0 0 0 0 0 0 -5.3533 0.3837 -2.4037 H 0 0 0 0 0 0 0.4913 3.6531 1.4662 H 0 0 0 0 0 0 -0.5704 4.9514 1.8577 H 0 0 0 0 0 0 4.8115 -2.3135 -0.6752 H 0 0 0 0 0 0 3.4567 -1.8256 -1.6171 H 0 0 0 0 0 0 5.3031 -0.6727 -2.6064 H 0 0 0 0 0 0 4.5305 0.5872 -1.6604 H 0 0 0 0 0 0 6.7383 0.5389 -1.2392 H 0 0 0 0 0 0 5.2557 -1.5492 1.3146 H 0 0 0 0 0 0 4.2226 -0.4928 2.1962 H 0 0 0 0 0 0 3.8699 -2.6233 3.2169 H 0 0 0 0 0 0 2.4526 -2.4592 2.1950 H 0 0 0 0 0 0 3.4032 -4.4562 1.8492 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 28 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 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 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 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01704185 > 5.67608 > 5.16969e-05 > 1 $$$$ ZINC01713677 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.7587 1.1595 -3.4063 C 0 0 0 0 0 0 -1.6757 2.4686 -3.9195 C 0 0 0 0 0 0 -1.3220 3.5579 -3.0845 C 0 0 0 0 0 0 -1.0314 3.3102 -1.7208 C 0 0 0 0 0 0 -1.1234 1.9973 -1.2100 C 0 0 0 0 0 0 -1.4860 0.9256 -2.0460 C 0 0 0 0 0 0 -0.8104 1.6478 0.5226 S 0 0 0 0 0 0 -0.0375 0.3951 0.4829 O 0 0 0 0 0 0 -0.0631 2.8173 1.0082 O 0 0 0 0 0 0 -1.2381 4.8795 -3.6185 N 0 0 0 0 0 0 -1.9678 5.4453 -4.6110 C 0 0 0 0 0 0 -2.9055 4.9292 -5.2281 O 0 0 0 0 0 0 -1.4082 6.7719 -4.8158 C 0 0 0 0 0 0 -0.4264 6.9374 -3.9215 C 0 0 0 0 0 0 -0.3422 5.8205 -3.1410 N 0 0 0 0 0 0 0.5874 5.5914 -2.8030 H 0 0 0 0 0 0 0.6939 7.9977 -3.7587 C 0 0 0 0 0 0 0.5276 9.0927 -4.3373 O 0 0 0 0 0 0 -1.8232 7.6821 -5.9570 C 0 0 0 0 0 0 -1.0913 7.3869 -7.2543 C 0 0 0 0 0 0 0.1022 8.0628 -7.5619 C 0 0 0 0 0 0 0.7970 7.7732 -8.7504 C 0 0 0 0 0 0 0.3180 6.7984 -9.6616 C 0 0 0 0 0 0 -0.8880 6.1273 -9.3341 C 0 0 0 0 0 0 -1.5838 6.4164 -8.1450 C 0 0 0 0 0 0 0.9963 6.5132 -10.8128 N 0 0 0 0 0 0 2.3511 7.0084 -11.0830 C 0 0 0 0 0 0 3.4133 6.3040 -10.2258 C 0 0 0 0 0 0 4.7780 6.6862 -10.6165 C 0 0 0 0 0 0 5.8505 6.9864 -10.9336 N 0 0 0 0 0 0 0.4430 5.6762 -11.8826 C 0 0 0 0 0 0 -0.6519 6.4067 -12.6720 C 0 0 0 0 0 0 -1.1567 5.6174 -13.8046 C 0 0 0 0 0 0 -1.5515 4.9970 -14.6987 N 0 0 0 0 0 0 -2.0331 0.3391 -4.0509 H 0 0 0 0 0 0 -1.8850 2.6314 -4.9660 H 0 0 0 0 0 0 -0.7571 4.1096 -1.0474 H 0 0 0 0 0 0 -1.5458 -0.0630 -1.6142 H 0 0 0 0 0 0 -2.8988 7.5922 -6.1097 H 0 0 0 0 0 0 -1.6456 8.7179 -5.6671 H 0 0 0 0 0 0 0.4964 8.7940 -6.8679 H 0 0 0 0 0 0 1.7075 8.3226 -8.9224 H 0 0 0 0 0 0 -1.3057 5.3636 -9.9682 H 0 0 0 0 0 0 -2.4881 5.8773 -7.9006 H 0 0 0 0 0 0 2.6055 6.8747 -12.1350 H 0 0 0 0 0 0 2.3964 8.0867 -10.9276 H 0 0 0 0 0 0 3.2878 6.5328 -9.1676 H 0 0 0 0 0 0 3.3350 5.2226 -10.3330 H 0 0 0 0 0 0 1.2271 5.3634 -12.5731 H 0 0 0 0 0 0 0.0572 4.7433 -11.4705 H 0 0 0 0 0 0 -1.4999 6.6522 -12.0334 H 0 0 0 0 0 0 -0.2684 7.3445 -13.0726 H 0 0 0 0 0 0 -2.1624 1.5009 1.0841 O 0 5 0 0 0 0 1.6892 7.6088 -3.1087 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 53 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 54 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 3 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 34 3 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC01713677 > 47.5766 > 0.000139451 > 1 $$$$ ZINC01722120 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.2424 -11.9851 -1.1381 C 0 0 0 0 0 0 -0.6446 -11.1281 -2.0263 C 0 0 0 0 0 0 -0.7553 -9.7463 -1.7575 C 0 0 0 0 0 0 -1.5647 -8.9082 -2.5546 C 0 0 0 0 0 0 -2.2798 -9.4717 -3.6378 C 0 0 0 0 0 0 -2.1747 -10.8496 -3.9126 C 0 0 0 0 0 0 -1.3636 -11.6850 -3.1164 C 0 0 0 0 0 0 -1.2791 -13.4523 -3.5209 S 0 0 0 0 0 0 0.1495 -13.6745 -3.7944 O 0 0 0 0 0 0 -1.7780 -14.1069 -2.3011 O 0 0 0 0 0 0 -1.6175 -7.5356 -2.1844 N 0 0 0 0 0 0 -2.1680 -6.4845 -2.8159 C 0 0 0 0 0 0 -2.7446 -6.5324 -3.9002 O 0 0 0 0 0 0 -2.0279 -5.1454 -2.0869 C 0 0 0 0 0 0 -2.6394 -3.9614 -2.8571 C 0 0 0 0 0 0 -2.4863 -2.6548 -2.1013 C 0 0 0 0 0 0 -1.3366 -1.8602 -2.2859 C 0 0 0 0 0 0 -1.1932 -0.6502 -1.5803 C 0 0 0 0 0 0 -2.1980 -0.2207 -0.6871 C 0 0 0 0 0 0 -3.3433 -1.0248 -0.4975 C 0 0 0 0 0 0 -3.4875 -2.2355 -1.2017 C 0 0 0 0 0 0 -2.0488 0.9502 -0.0193 N 0 0 0 0 0 0 -1.4668 1.0866 1.2513 C 0 0 0 0 0 0 -1.1781 2.2237 1.7927 N 0 0 0 0 0 0 -1.4409 3.3651 1.0370 C 0 0 0 0 0 0 -2.0942 3.4175 -0.0763 N 0 0 0 0 0 0 -2.7214 2.1736 -0.5456 C 0 0 0 0 0 0 -2.6824 2.2367 -2.0901 C 0 0 0 0 0 0 -4.1974 2.2140 -0.0868 C 0 0 0 0 0 0 -0.9353 4.5369 1.5197 N 0 0 0 0 0 0 -1.1848 -0.0781 1.9286 N 0 0 0 0 0 0 -0.3418 -12.7725 -0.6613 H 0 0 0 0 0 0 1.0293 -12.4571 -1.7269 H 0 0 0 0 0 0 0.7181 -11.3994 -0.3529 H 0 0 0 0 0 0 -0.2058 -9.3331 -0.9255 H 0 0 0 0 0 0 -2.9208 -8.8800 -4.2721 H 0 0 0 0 0 0 -2.7204 -11.2814 -4.7383 H 0 0 0 0 0 0 -1.1519 -7.3191 -1.3195 H 0 0 0 0 0 0 -0.9689 -4.9564 -1.9090 H 0 0 0 0 0 0 -2.5070 -5.2325 -1.1114 H 0 0 0 0 0 0 -3.6982 -4.1436 -3.0488 H 0 0 0 0 0 0 -2.1684 -3.8669 -3.8371 H 0 0 0 0 0 0 -0.5606 -2.1756 -2.9685 H 0 0 0 0 0 0 -0.3097 -0.0450 -1.7239 H 0 0 0 0 0 0 -4.1099 -0.7184 0.1987 H 0 0 0 0 0 0 -4.3682 -2.8422 -1.0473 H 0 0 0 0 0 0 -3.2258 1.4108 -2.5504 H 0 0 0 0 0 0 -3.1326 3.1581 -2.4606 H 0 0 0 0 0 0 -1.6567 2.2053 -2.4588 H 0 0 0 0 0 0 -4.2811 2.1473 0.9987 H 0 0 0 0 0 0 -4.6829 3.1404 -0.3951 H 0 0 0 0 0 0 -4.7757 1.3954 -0.5130 H 0 0 0 0 0 0 -1.0388 5.4127 1.0397 H 0 0 0 0 0 0 -0.3951 4.5615 2.3666 H 0 0 0 0 0 0 -1.3464 -0.9953 1.5415 H 0 0 0 0 0 0 -0.7458 -0.0832 2.8349 H 0 0 0 0 0 0 -2.1542 -13.6055 -4.6941 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 57 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC01722120 > -33.373 > 0.000117471 > 1 $$$$ ZINC01725722 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -6.7931 3.5014 1.5629 C 0 0 0 0 0 0 -5.9376 4.5819 1.0934 N 0 0 0 0 0 0 -5.3613 4.4552 -0.2526 C 0 0 0 0 0 0 -3.8767 4.1088 -0.2039 C 0 0 0 0 0 0 -3.4742 2.7880 0.0775 C 0 0 0 0 0 0 -2.2091 2.4900 0.4441 N 0 0 0 0 0 0 -1.3470 3.5339 0.5764 C 0 0 0 0 0 0 -0.0581 3.2953 1.0983 C 0 0 0 0 0 0 0.8140 4.3716 1.3174 C 0 0 0 0 0 0 -0.7647 5.8948 0.4113 C 0 0 0 0 0 0 -1.7324 4.8737 0.2314 C 0 0 0 0 0 0 -2.9935 5.1351 -0.2019 N 0 0 0 0 0 0 -0.9340 7.1798 0.0811 N 0 0 0 0 0 0 2.0152 4.2386 1.8810 N 0 0 0 0 0 0 -5.2905 5.3994 1.9507 C 0 0 0 0 0 0 -5.2889 6.7836 1.6996 C 0 0 0 0 0 0 -4.3746 7.6156 2.3637 C 0 0 0 0 0 0 -3.4150 7.0681 3.2423 C 0 0 0 0 0 0 -3.5124 5.7067 3.6009 C 0 0 0 0 0 0 -4.4580 4.8739 2.9657 C 0 0 0 0 0 0 -2.2737 7.9101 3.7368 C 0 0 0 0 0 0 -1.8359 7.7783 4.8781 O 0 0 0 0 0 0 -1.7716 8.7228 2.8026 N 0 0 0 0 0 0 -0.6265 9.6175 2.8782 C 0 0 2 0 0 0 -0.6567 10.1533 3.8279 H 0 0 0 0 0 0 -0.7123 10.6204 1.6861 C 0 0 0 0 0 0 -2.1213 11.1661 1.3112 C 0 0 0 0 0 0 -2.9261 10.3206 0.3138 C 0 0 0 0 0 0 -3.7839 10.9069 -0.3723 O 0 0 0 0 0 0 0.6936 8.8251 2.7767 C 0 0 0 0 0 0 0.8899 8.1606 1.7283 O 0 0 0 0 0 0 -6.2191 2.5898 1.7299 H 0 0 0 0 0 0 -7.2732 3.7772 2.5035 H 0 0 0 0 0 0 -7.5813 3.2901 0.8394 H 0 0 0 0 0 0 -5.4889 5.3975 -0.7890 H 0 0 0 0 0 0 -5.8929 3.6977 -0.8293 H 0 0 0 0 0 0 -4.1959 1.9851 0.1060 H 0 0 0 0 0 0 0.2239 2.2915 1.3696 H 0 0 0 0 0 0 -0.2916 7.8012 0.5974 H 0 0 0 0 0 0 -1.8581 7.6424 0.0391 H 0 0 0 0 0 0 2.2672 3.4114 2.3996 H 0 0 0 0 0 0 2.4843 5.0817 2.1999 H 0 0 0 0 0 0 -5.9212 7.2127 0.9359 H 0 0 0 0 0 0 -4.3540 8.6665 2.1128 H 0 0 0 0 0 0 -2.8046 5.2937 4.3056 H 0 0 0 0 0 0 -4.4530 3.8169 3.1814 H 0 0 0 0 0 0 -2.2335 8.7414 1.8895 H 0 0 0 0 0 0 -0.0596 11.4618 1.9173 H 0 0 0 0 0 0 -0.2822 10.1824 0.7838 H 0 0 0 0 0 0 -2.7224 11.3259 2.2056 H 0 0 0 0 0 0 -2.0001 12.1464 0.8510 H 0 0 0 0 0 0 0.4302 5.5978 0.9569 N 0 3 0 0 0 0 1.0102 6.4324 1.1965 H 0 0 0 0 0 0 -2.7178 9.0840 0.2758 O 0 5 0 0 0 0 1.4992 8.8799 3.7251 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 12 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 14 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 52 2 0 0 0 11 12 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 52 53 1 0 0 0 M CHG 3 52 1 54 -1 55 -1 M END > ZINC01725722 > 24_R_23_30_26_25 > -97.0003 > 0.000121248 > 1 > 24_R_23_30_26_25 $$$$ ZINC01731134 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.8292 -2.9813 2.1675 C 0 0 0 0 0 0 -1.7540 -1.6489 1.5840 N 0 0 0 0 0 0 -0.4533 -1.3045 0.9850 C 0 0 0 0 0 0 -0.0058 0.1482 1.1356 C 0 0 0 0 0 0 -0.0314 0.8060 2.3907 C 0 0 0 0 0 0 0.1408 2.1404 2.5040 N 0 0 0 0 0 0 0.3409 2.8109 1.3461 C 0 0 0 0 0 0 0.4685 2.1534 0.0939 C 0 0 0 0 0 0 0.2971 0.8048 -0.0092 N 0 0 0 0 0 0 0.7773 3.0061 -1.1108 C 0 0 0 0 0 0 1.1611 2.3769 -2.6175 S 0 0 0 0 0 0 0.7592 4.3779 -0.9550 N 0 0 0 0 0 0 0.5408 4.9080 0.2114 C 0 0 0 0 0 0 0.3772 4.1484 1.3568 N 0 0 0 0 0 0 0.0267 4.5878 2.2454 H 0 0 0 0 0 0 0.4385 6.2655 0.3908 N 0 0 0 0 0 0 -2.6980 -0.7064 1.8324 C 0 0 0 0 0 0 -3.0476 0.2397 0.8424 C 0 0 0 0 0 0 -3.8455 1.3533 1.1674 C 0 0 0 0 0 0 -4.3067 1.5359 2.4906 C 0 0 0 0 0 0 -4.0572 0.5317 3.4488 C 0 0 0 0 0 0 -3.2599 -0.5830 3.1231 C 0 0 0 0 0 0 -5.0198 2.7957 2.8929 C 0 0 0 0 0 0 -5.8883 2.7818 3.7680 O 0 0 0 0 0 0 -4.5449 3.8945 2.3072 N 0 0 0 0 0 0 -5.1017 5.2362 2.3579 C 0 0 1 0 0 0 -5.6874 5.4003 3.2631 H 0 0 0 0 0 0 -3.9241 6.2399 2.2515 C 0 0 0 0 0 0 -2.9581 6.2236 3.4676 C 0 0 0 0 0 0 -1.4837 6.3063 3.0761 C 0 0 0 0 0 0 -1.0936 7.2849 2.4032 O 0 0 0 0 0 0 -5.9993 5.3897 1.1142 C 0 0 0 0 0 0 -5.6696 4.7553 0.0818 O 0 0 0 0 0 0 -1.3426 -3.0005 3.1433 H 0 0 0 0 0 0 -2.8681 -3.2895 2.2948 H 0 0 0 0 0 0 -1.3427 -3.7149 1.5239 H 0 0 0 0 0 0 -0.4938 -1.5502 -0.0771 H 0 0 0 0 0 0 0.3292 -1.9295 1.4157 H 0 0 0 0 0 0 -0.2805 0.2727 3.2959 H 0 0 0 0 0 0 0.3200 6.9071 -0.3728 H 0 0 0 0 0 0 -0.0362 6.6556 1.2329 H 0 0 0 0 0 0 -2.6457 0.1616 -0.1571 H 0 0 0 0 0 0 -4.0606 2.0967 0.4101 H 0 0 0 0 0 0 -4.4248 0.6601 4.4565 H 0 0 0 0 0 0 -3.0165 -1.2884 3.9016 H 0 0 0 0 0 0 -3.9214 3.7681 1.5283 H 0 0 0 0 0 0 -3.3727 6.0476 1.3283 H 0 0 0 0 0 0 -4.3204 7.2492 2.1370 H 0 0 0 0 0 0 -3.1876 7.0483 4.1402 H 0 0 0 0 0 0 -3.0916 5.3119 4.0494 H 0 0 0 0 0 0 -0.7279 5.3660 3.4073 O 0 5 0 0 0 0 -7.0062 6.1245 1.2140 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC01731134 > 26_S_25_32_28_27 > -3.79626 > 7.48662e-05 > 1 > 26_S_25_32_28_27 $$$$ ZINC01732006 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.1169 5.6321 0.9456 C 0 0 0 0 0 0 5.0817 4.2998 0.3534 N 0 0 0 0 0 0 6.3634 3.7967 -0.1520 C 0 0 0 0 0 0 6.3315 3.3747 -1.6153 C 0 0 0 0 0 0 6.1739 4.3208 -2.6455 C 0 0 0 0 0 0 6.0682 3.9732 -3.9401 N 0 0 0 0 0 0 6.0571 2.6471 -4.2193 C 0 0 0 0 0 0 6.2175 1.6978 -3.1593 C 0 0 0 0 0 0 6.3915 2.0581 -1.8665 N 0 0 0 0 0 0 6.1538 0.3572 -3.5900 C 0 0 0 0 0 0 6.0121 -0.0385 -4.8580 N 0 0 0 0 0 0 5.8771 0.9536 -5.7226 C 0 0 0 0 0 0 5.9058 2.2623 -5.4975 N 0 0 0 0 0 0 5.6987 0.5898 -6.9837 N 0 0 0 0 0 0 6.2649 -0.9844 -2.4433 S 0 0 0 0 0 0 4.6825 -1.8537 -2.6540 C 0 0 0 0 0 0 3.9183 3.6253 0.1555 C 0 0 0 0 0 0 2.7071 4.3196 -0.0720 C 0 0 0 0 0 0 1.5187 3.6176 -0.3590 C 0 0 0 0 0 0 1.5121 2.2079 -0.4110 C 0 0 0 0 0 0 2.7137 1.5107 -0.1585 C 0 0 0 0 0 0 3.8976 2.2118 0.1328 C 0 0 0 0 0 0 0.2657 1.4690 -0.8133 C 0 0 0 0 0 0 -0.5692 2.0040 -1.5451 O 0 0 0 0 0 0 0.1463 0.2466 -0.2995 N 0 0 0 0 0 0 -0.8897 -0.7444 -0.5202 C 0 0 1 0 0 0 -1.7870 -0.2743 -0.9249 H 0 0 0 0 0 0 -0.3776 -1.8361 -1.4963 C 0 0 0 0 0 0 -0.0352 -1.3278 -2.9184 C 0 0 0 0 0 0 0.6211 -2.3918 -3.7969 C 0 0 0 0 0 0 -0.0535 -2.8583 -4.7416 O 0 0 0 0 0 0 -1.2215 -1.2790 0.8833 C 0 0 0 0 0 0 -0.2880 -1.2708 1.7258 O 0 0 0 0 0 0 4.3188 5.7492 1.6806 H 0 0 0 0 0 0 6.0601 5.8133 1.4620 H 0 0 0 0 0 0 4.9906 6.3957 0.1775 H 0 0 0 0 0 0 7.1415 4.5523 -0.0425 H 0 0 0 0 0 0 6.6791 2.9509 0.4607 H 0 0 0 0 0 0 6.1044 5.3745 -2.4231 H 0 0 0 0 0 0 5.2549 1.2823 -7.5624 H 0 0 0 0 0 0 5.3520 -0.3529 -7.0835 H 0 0 0 0 0 0 3.8449 -1.1872 -2.4446 H 0 0 0 0 0 0 4.5679 -2.2149 -3.6764 H 0 0 0 0 0 0 4.6091 -2.7077 -1.9821 H 0 0 0 0 0 0 2.6777 5.3974 -0.0732 H 0 0 0 0 0 0 0.6066 4.1577 -0.5681 H 0 0 0 0 0 0 2.7409 0.4307 -0.2153 H 0 0 0 0 0 0 4.7942 1.6367 0.3069 H 0 0 0 0 0 0 0.7149 -0.0404 0.4890 H 0 0 0 0 0 0 0.5003 -2.3207 -1.0657 H 0 0 0 0 0 0 -1.1328 -2.6185 -1.5775 H 0 0 0 0 0 0 -0.9336 -0.9572 -3.4106 H 0 0 0 0 0 0 0.6612 -0.4932 -2.8710 H 0 0 0 0 0 0 1.8084 -2.6950 -3.5428 O 0 5 0 0 0 0 -2.3981 -1.6274 1.1202 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 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 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC01732006 > 26_S_25_32_28_27 > -53.6522 > 0.000113284 > 1 > 26_S_25_32_28_27 $$$$ ZINC01761052 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.2894 1.6852 0.5265 C 0 0 0 0 0 0 3.5285 2.3385 0.6680 C 0 0 0 0 0 0 3.9544 3.2762 -0.2982 C 0 0 0 0 0 0 3.1226 3.5577 -1.4009 C 0 0 0 0 0 0 1.8826 2.9027 -1.5417 C 0 0 0 0 0 0 1.4616 1.9515 -0.5882 C 0 0 0 0 0 0 0.1300 1.2698 -0.7401 C 0 0 0 0 0 0 -0.8171 1.8557 -1.2675 O 0 0 0 0 0 0 0.0954 0.0138 -0.2998 N 0 0 0 0 0 0 -1.0749 -0.7421 0.1056 C 0 0 1 0 0 0 -1.9982 -0.1832 -0.0532 H 0 0 0 0 0 0 -1.1057 -2.0963 -0.6467 C 0 0 0 0 0 0 -1.3192 -1.9491 -2.1744 C 0 0 0 0 0 0 -1.4282 -3.2685 -2.9454 C 0 0 0 0 0 0 -0.9804 -4.3127 -2.4213 O 0 0 0 0 0 0 -0.8531 -0.9455 1.6189 C 0 0 0 0 0 0 0.3396 -0.9679 2.0232 O 0 0 0 0 0 0 5.1365 3.9091 -0.1900 N 0 0 0 0 0 0 6.1618 3.7236 0.8178 C 0 0 0 0 0 0 7.3889 4.5867 0.5641 C 0 0 0 0 0 0 8.4228 4.6422 1.5048 C 0 0 0 0 0 0 9.5329 5.4510 1.2279 C 0 0 0 0 0 0 9.5957 6.1844 0.0273 C 0 0 0 0 0 0 8.4940 6.0655 -0.8705 C 0 0 0 0 0 0 7.4263 5.2818 -0.5931 N 0 0 0 0 0 0 8.4879 6.7731 -2.1028 C 0 0 0 0 0 0 9.6314 7.5424 -2.3089 N 0 0 0 0 0 0 10.6749 7.6153 -1.3851 C 0 0 0 0 0 0 10.6847 6.9494 -0.2061 N 0 0 0 0 0 0 11.5799 8.4327 -1.9138 N 0 0 0 0 0 0 11.0570 8.8283 -3.1433 N 0 0 0 0 0 0 9.8935 8.3070 -3.3993 N 0 0 0 0 0 0 7.4869 6.7106 -3.0064 N 0 0 0 0 0 0 1.9715 0.9792 1.2840 H 0 0 0 0 0 0 4.1324 2.1028 1.5301 H 0 0 0 0 0 0 3.4226 4.2745 -2.1495 H 0 0 0 0 0 0 1.2453 3.1206 -2.3868 H 0 0 0 0 0 0 0.8711 -0.2999 0.2732 H 0 0 0 0 0 0 -0.1865 -2.6524 -0.4566 H 0 0 0 0 0 0 -1.9092 -2.7103 -0.2380 H 0 0 0 0 0 0 -2.2267 -1.3763 -2.3613 H 0 0 0 0 0 0 -0.4989 -1.3839 -2.6136 H 0 0 0 0 0 0 5.4382 4.5552 -0.9083 H 0 0 0 0 0 0 5.7504 3.9659 1.7986 H 0 0 0 0 0 0 6.4633 2.6754 0.8383 H 0 0 0 0 0 0 8.3643 4.0740 2.4220 H 0 0 0 0 0 0 10.3426 5.5071 1.9412 H 0 0 0 0 0 0 6.7601 6.0245 -2.8481 H 0 0 0 0 0 0 7.6013 7.0836 -3.9368 H 0 0 0 0 0 0 -1.9458 -3.2099 -4.0836 O 0 5 0 0 0 0 -1.8569 -0.9894 2.3613 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 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 2 0 0 0 14 50 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 29 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 26 27 1 0 0 0 26 33 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 33 48 1 0 0 0 33 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC01761052 > 10_S_9_16_12_11 > -7.54583 > 0.00012558 > 1 > 10_S_9_16_12_11 $$$$ ZINC01762584 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.2644 4.0843 0.1314 C 0 0 0 0 0 0 6.6677 4.2103 0.1180 C 0 0 0 0 0 0 7.3279 4.6160 -1.0602 C 0 0 0 0 0 0 6.5828 4.8782 -2.2254 C 0 0 0 0 0 0 5.1796 4.7499 -2.2101 C 0 0 0 0 0 0 4.5077 4.3477 -1.0347 C 0 0 0 0 0 0 3.0050 4.2527 -1.0240 C 0 0 0 0 0 0 2.3329 4.9206 -1.8116 O 0 0 0 0 0 0 2.5005 3.3658 -0.1683 N 0 0 0 0 0 0 1.1273 2.9303 0.0031 C 0 0 2 0 0 0 0.5470 3.1451 -0.8952 H 0 0 0 0 0 0 0.4789 3.6241 1.2287 C 0 0 0 0 0 0 0.3288 5.1587 1.0985 C 0 0 0 0 0 0 -0.3143 5.8090 2.3240 C 0 0 0 0 0 0 -1.4239 6.3659 2.1660 O 0 0 0 0 0 0 1.2400 1.4012 0.1409 C 0 0 0 0 0 0 2.3214 0.9541 0.6041 O 0 0 0 0 0 0 9.0834 4.8153 -1.0997 S 0 0 0 0 0 0 9.5808 5.3026 0.5781 C 0 0 0 0 0 0 10.9784 5.8915 0.5576 C 0 0 0 0 0 0 11.2252 7.1662 -0.0052 C 0 0 0 0 0 0 12.4642 7.7129 -0.0245 N 0 0 0 0 0 0 13.4597 6.9735 0.5175 C 0 0 0 0 0 0 13.2086 5.6928 1.0824 C 0 0 0 0 0 0 11.9687 5.1489 1.1081 N 0 0 0 0 0 0 14.3774 4.9450 1.6633 C 0 0 0 0 0 0 14.2806 3.8327 2.1837 O 0 0 0 0 0 0 15.5594 5.5769 1.5818 N 0 0 0 0 0 0 16.3387 5.0775 1.9682 H 0 0 0 0 0 0 15.7188 6.8385 1.0085 C 0 0 0 0 0 0 14.7507 7.5280 0.4978 N 0 0 0 0 0 0 17.0182 7.2906 1.0371 N 0 0 0 0 0 0 4.7665 3.7883 1.0452 H 0 0 0 0 0 0 7.2167 3.9901 1.0197 H 0 0 0 0 0 0 7.0830 5.1882 -3.1302 H 0 0 0 0 0 0 4.6061 4.9636 -3.1010 H 0 0 0 0 0 0 3.1010 2.6779 0.2768 H 0 0 0 0 0 0 -0.5084 3.1907 1.3923 H 0 0 0 0 0 0 1.0530 3.3917 2.1268 H 0 0 0 0 0 0 1.3024 5.6252 0.9606 H 0 0 0 0 0 0 -0.2624 5.4013 0.2162 H 0 0 0 0 0 0 8.8846 6.0491 0.9616 H 0 0 0 0 0 0 9.5371 4.4385 1.2419 H 0 0 0 0 0 0 10.4259 7.7480 -0.4405 H 0 0 0 0 0 0 17.8145 6.8057 1.4161 H 0 0 0 0 0 0 17.2476 8.1939 0.6479 H 0 0 0 0 0 0 0.3265 5.7788 3.3985 O 0 5 0 0 0 0 0.2947 0.6978 -0.2747 O 0 5 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 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 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 23 31 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 45 1 0 0 0 32 46 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC01762584 > 10_R_9_16_12_11 > 8.85587 > 0.000143561 > 1 > 10_R_9_16_12_11 $$$$ ZINC01762584 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.6100 2.5487 -0.6982 C 0 0 0 0 0 0 7.6999 1.7138 -0.3853 C 0 0 0 0 0 0 9.0052 2.1097 -0.7356 C 0 0 0 0 0 0 9.2144 3.2941 -1.4699 C 0 0 0 0 0 0 8.1202 4.1211 -1.7943 C 0 0 0 0 0 0 6.8192 3.7727 -1.3736 C 0 0 0 0 0 0 5.6647 4.6920 -1.6426 C 0 0 0 0 0 0 5.5197 5.2211 -2.7465 O 0 0 0 0 0 0 4.8682 4.8803 -0.5916 N 0 0 0 0 0 0 3.4847 5.3193 -0.6262 C 0 0 2 0 0 0 3.2523 5.8883 -1.5272 H 0 0 0 0 0 0 3.1791 6.1271 0.6621 C 0 0 0 0 0 0 3.6827 7.5937 0.6677 C 0 0 0 0 0 0 5.1271 7.8274 1.1122 C 0 0 0 0 0 0 5.6442 8.9294 0.8269 O 0 0 0 0 0 0 2.6333 4.0312 -0.5900 C 0 0 0 0 0 0 3.1076 3.0311 0.0049 O 0 0 0 0 0 0 10.3913 1.2010 -0.1256 S 0 0 0 0 0 0 10.5551 1.7167 1.6226 C 0 0 0 0 0 0 10.0054 3.1181 1.8253 C 0 0 0 0 0 0 8.6808 3.3183 2.2869 C 0 0 0 0 0 0 8.0975 4.5352 2.2785 N 0 0 0 0 0 0 8.8539 5.5490 1.7953 C 0 0 0 0 0 0 10.2035 5.3724 1.4056 C 0 0 0 0 0 0 10.7938 4.1467 1.4308 N 0 0 0 0 0 0 10.9615 6.5987 0.9273 C 0 0 0 0 0 0 12.1643 6.5000 0.6573 O 0 0 0 0 0 0 10.2700 7.8109 0.8069 N 0 0 0 0 0 0 7.2707 6.8038 1.7630 H 0 0 0 0 0 0 9.0118 7.8392 1.1321 C 0 0 0 0 0 0 8.3165 6.7601 1.6391 N 0 0 0 0 0 0 8.2865 8.9888 0.9875 N 0 0 0 0 0 0 5.6079 2.2679 -0.3960 H 0 0 0 0 0 0 7.5313 0.8063 0.1735 H 0 0 0 0 0 0 10.2167 3.6035 -1.7267 H 0 0 0 0 0 0 8.2761 5.0534 -2.3185 H 0 0 0 0 0 0 5.0722 4.3436 0.2362 H 0 0 0 0 0 0 2.0960 6.1644 0.7840 H 0 0 0 0 0 0 3.5433 5.5920 1.5407 H 0 0 0 0 0 0 3.5442 8.0383 -0.3172 H 0 0 0 0 0 0 3.0653 8.1720 1.3529 H 0 0 0 0 0 0 10.0062 1.0169 2.2525 H 0 0 0 0 0 0 11.6024 1.6760 1.9216 H 0 0 0 0 0 0 8.0580 2.4888 2.5872 H 0 0 0 0 0 0 8.6198 9.7788 0.4701 H 0 0 0 0 0 0 7.2410 8.9696 0.9987 H 0 0 0 0 0 0 5.7342 6.9612 1.7792 O 0 5 0 0 0 0 1.5135 4.0621 -1.1459 O 0 5 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 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 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 23 24 2 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 28 1 0 0 0 26 27 2 0 0 0 28 30 2 0 0 0 29 31 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 32 45 1 0 0 0 32 46 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC01762584 > 10_R_9_16_12_11 > -54.3713 > 0.000130205 > 1 > 10_R_9_16_12_11 $$$$ ZINC01762584 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.2607 4.0820 0.0843 C 0 0 0 0 0 0 6.6622 4.2165 0.0967 C 0 0 0 0 0 0 7.3449 4.5865 -1.0802 C 0 0 0 0 0 0 6.6244 4.8012 -2.2707 C 0 0 0 0 0 0 5.2219 4.6637 -2.2811 C 0 0 0 0 0 0 4.5284 4.2994 -1.1061 C 0 0 0 0 0 0 3.0269 4.1998 -1.1174 C 0 0 0 0 0 0 2.3633 4.8546 -1.9230 O 0 0 0 0 0 0 2.5166 3.3293 -0.2492 N 0 0 0 0 0 0 1.1388 2.9264 -0.0456 C 0 0 2 0 0 0 0.5396 3.1590 -0.9269 H 0 0 0 0 0 0 0.5471 3.6328 1.2014 C 0 0 0 0 0 0 0.4460 5.1727 1.0870 C 0 0 0 0 0 0 -0.0504 5.8374 2.3705 C 0 0 0 0 0 0 -1.2219 6.2771 2.3772 O 0 0 0 0 0 0 1.2195 1.3953 0.0899 C 0 0 0 0 0 0 2.2942 0.9252 0.5459 O 0 0 0 0 0 0 9.0982 4.8043 -1.0832 S 0 0 0 0 0 0 9.5413 5.3483 0.5903 C 0 0 0 0 0 0 10.9404 5.9360 0.5826 C 0 0 0 0 0 0 11.1843 7.2169 0.0456 C 0 0 0 0 0 0 12.4098 7.7722 0.0175 N 0 0 0 0 0 0 13.4272 7.0394 0.5247 C 0 0 0 0 0 0 13.1572 5.7386 1.0631 C 0 0 0 0 0 0 11.9257 5.1805 1.1017 N 0 0 0 0 0 0 14.2855 5.0661 1.5586 C 0 0 0 0 0 0 14.0911 3.8209 2.0785 O 0 0 0 0 0 0 15.5253 5.5627 1.5532 N 0 0 0 0 0 0 13.1655 3.6358 1.9791 H 0 0 0 0 0 0 15.6283 6.7783 1.0276 C 0 0 0 0 0 0 14.6717 7.5450 0.5172 N 0 0 0 0 0 0 16.8483 7.2962 1.0104 N 0 0 0 0 0 0 4.7438 3.8182 0.9977 H 0 0 0 0 0 0 7.1895 4.0325 1.0190 H 0 0 0 0 0 0 7.1415 5.0835 -3.1751 H 0 0 0 0 0 0 4.6652 4.8426 -3.1902 H 0 0 0 0 0 0 3.1118 2.6438 0.2055 H 0 0 0 0 0 0 -0.4492 3.2320 1.3917 H 0 0 0 0 0 0 1.1395 3.3746 2.0805 H 0 0 0 0 0 0 1.4194 5.6041 0.8618 H 0 0 0 0 0 0 -0.2144 5.4448 0.2645 H 0 0 0 0 0 0 8.8324 6.1056 0.9275 H 0 0 0 0 0 0 9.4789 4.5076 1.2821 H 0 0 0 0 0 0 10.3813 7.8047 -0.3757 H 0 0 0 0 0 0 17.6271 6.7736 1.3759 H 0 0 0 0 0 0 17.0073 8.2118 0.6240 H 0 0 0 0 0 0 0.7599 5.9341 3.3194 O 0 5 0 0 0 0 0.2564 0.7130 -0.3196 O 0 5 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 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 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 23 24 2 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 28 2 0 0 0 26 27 1 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 30 32 1 0 0 0 30 31 2 0 0 0 32 45 1 0 0 0 32 46 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC01762584 > 10_R_9_16_12_11 > -60.6407 > 7.2948e-05 > 1 > 10_R_9_16_12_11 $$$$ ZINC01807190 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -1.5583 4.9603 0.3124 C 0 0 0 0 0 0 -2.9481 5.1843 0.3828 C 0 0 0 0 0 0 -3.8315 4.0893 0.3935 C 0 0 0 0 0 0 -3.3379 2.7735 0.3428 C 0 0 0 0 0 0 -1.9484 2.5504 0.2708 C 0 0 0 0 0 0 -1.0473 3.6388 0.2459 C 0 0 0 0 0 0 0.3394 3.3275 0.1862 N 0 0 0 0 0 0 1.3827 4.1177 -0.1218 C 0 0 0 0 0 0 1.2921 5.3035 -0.4314 O 0 0 0 0 0 0 2.7551 3.4368 -0.0851 C 0 0 0 0 0 0 3.9341 4.4219 -0.1972 C 0 0 0 0 0 0 5.2992 3.7190 -0.1267 C 0 0 0 0 0 0 6.4782 4.7041 -0.2389 C 0 0 0 0 0 0 7.8506 4.0233 -0.2017 C 0 0 0 0 0 0 7.9411 2.8370 0.1063 O 0 0 0 0 0 0 8.8940 4.8137 -0.5086 N 0 0 0 0 0 0 10.2808 4.5024 -0.5673 C 0 0 0 0 0 0 11.1820 5.5908 -0.5901 C 0 0 0 0 0 0 12.5715 5.3678 -0.6615 C 0 0 0 0 0 0 13.0650 4.0520 -0.7140 C 0 0 0 0 0 0 12.1816 2.9570 -0.7057 C 0 0 0 0 0 0 10.7918 3.1810 -0.6359 C 0 0 0 0 0 0 14.8331 3.7893 -0.8201 S 0 0 0 0 0 0 15.5090 4.5783 0.2173 O 0 0 0 0 0 0 15.0916 2.3530 -0.9828 O 0 0 0 0 0 0 15.2253 4.5071 -2.3088 N 0 0 0 0 0 0 -5.5995 4.3521 0.5003 S 0 0 0 0 0 0 -5.8579 5.7887 0.6606 O 0 0 0 0 0 0 -6.2760 3.5612 -0.5352 O 0 0 0 0 0 0 -5.9906 3.6370 1.9906 N 0 0 0 0 0 0 -0.9070 5.8214 0.3162 H 0 0 0 0 0 0 -3.3374 6.1911 0.4283 H 0 0 0 0 0 0 -4.0343 1.9474 0.3566 H 0 0 0 0 0 0 -1.5856 1.5337 0.2280 H 0 0 0 0 0 0 0.5759 2.3637 0.3580 H 0 0 0 0 0 0 2.8407 2.8740 0.8452 H 0 0 0 0 0 0 2.8013 2.7146 -0.9008 H 0 0 0 0 0 0 3.8571 4.9739 -1.1357 H 0 0 0 0 0 0 3.8634 5.1642 0.5996 H 0 0 0 0 0 0 5.3762 3.1670 0.8118 H 0 0 0 0 0 0 5.3698 2.9766 -0.9235 H 0 0 0 0 0 0 6.3928 5.2666 -1.1694 H 0 0 0 0 0 0 6.4318 5.4265 0.5766 H 0 0 0 0 0 0 8.6577 5.7776 -0.6798 H 0 0 0 0 0 0 10.8192 6.6075 -0.5461 H 0 0 0 0 0 0 13.2680 6.1939 -0.6736 H 0 0 0 0 0 0 12.5709 1.9503 -0.7526 H 0 0 0 0 0 0 10.1404 2.3200 -0.6416 H 0 0 0 0 0 0 16.2349 4.6307 -2.3399 H 0 0 0 0 0 0 14.9196 3.8875 -3.0555 H 0 0 0 0 0 0 -5.6844 4.2580 2.7360 H 0 0 0 0 0 0 -7.0001 3.5134 2.0227 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01807190 > -43.6816 > 8.60912e-05 > 1 $$$$ ZINC01833115 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.0390 0.8946 0.4270 C 0 0 0 0 0 0 1.0748 1.8541 0.5048 C 0 0 0 0 0 0 2.4005 1.4204 0.3141 C 0 0 0 0 0 0 2.6856 0.0731 0.0554 C 0 0 0 0 0 0 1.6694 -0.8963 -0.0210 C 0 0 0 0 0 0 0.3383 -0.4644 0.1673 C 0 0 0 0 0 0 -1.0040 -1.6463 0.0646 S 0 0 0 0 0 0 -0.4425 -3.0043 0.0812 O 0 0 0 0 0 0 -2.0674 -1.2492 0.9963 O 0 0 0 0 0 0 -1.6135 -1.3817 -1.5134 N 0 0 1 0 0 0 -0.8525 -1.9134 -2.6459 C 0 0 0 0 0 0 -1.4169 -1.3906 -3.9750 C 0 0 0 0 0 0 -0.6497 -1.9303 -5.1903 C 0 0 0 0 0 0 -1.2141 -1.4005 -6.3714 O 0 0 0 0 0 0 4.1431 -0.1002 -0.1088 C 0 0 0 0 0 0 4.7527 -1.1369 -0.3620 O 0 0 0 0 0 0 4.7003 1.2546 0.0791 C 0 0 0 0 0 0 3.6597 2.1585 0.3303 C 0 0 0 0 0 0 3.9254 3.5247 0.5430 C 0 0 0 0 0 0 5.2699 3.9611 0.4964 C 0 0 0 0 0 0 6.3141 3.0378 0.2464 C 0 0 0 0 0 0 6.0428 1.6697 0.0289 C 0 0 0 0 0 0 8.0078 3.6147 0.1590 S 0 0 0 0 0 0 8.0005 5.0703 -0.0454 O 0 0 0 0 0 0 8.7764 3.0026 1.2496 O 0 0 0 0 0 0 8.5769 2.9121 -1.2959 N 0 0 1 0 0 0 8.1371 3.5005 -2.5623 C 0 0 0 0 0 0 8.5031 2.5884 -3.7424 C 0 0 0 0 0 0 8.0647 3.1726 -5.0927 C 0 0 0 0 0 0 8.4225 2.2793 -6.1262 O 0 0 0 0 0 0 -0.9921 1.1874 0.5659 H 0 0 0 0 0 0 0.8516 2.8922 0.7049 H 0 0 0 0 0 0 1.8959 -1.9348 -0.2174 H 0 0 0 0 0 0 -2.5919 -1.6660 -1.5316 H 0 0 0 0 0 0 0.1945 -1.6255 -2.5443 H 0 0 0 0 0 0 -0.8868 -3.0041 -2.6149 H 0 0 0 0 0 0 -2.4688 -1.6661 -4.0637 H 0 0 0 0 0 0 -1.3824 -0.2999 -3.9818 H 0 0 0 0 0 0 0.4036 -1.6508 -5.1359 H 0 0 0 0 0 0 -0.6992 -3.0199 -5.2222 H 0 0 0 0 0 0 -0.7564 -1.7522 -7.1217 H 0 0 0 0 0 0 3.1245 4.2237 0.7368 H 0 0 0 0 0 0 5.5112 5.0029 0.6526 H 0 0 0 0 0 0 6.8444 0.9717 -0.1679 H 0 0 0 0 0 0 9.5901 2.8211 -1.2357 H 0 0 0 0 0 0 7.0580 3.6579 -2.5303 H 0 0 0 0 0 0 8.5982 4.4834 -2.6749 H 0 0 0 0 0 0 9.5807 2.4186 -3.7577 H 0 0 0 0 0 0 8.0393 1.6102 -3.6045 H 0 0 0 0 0 0 6.9856 3.3327 -5.1107 H 0 0 0 0 0 0 8.5432 4.1377 -5.2665 H 0 0 0 0 0 0 8.1748 2.6503 -6.9609 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 18 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 33 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 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01833115 > 12.4682 > 9.4721e-05 > 1 > 10_R_7_11_34 > 26_R_23_27_45 $$$$ ZINC01869455 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.2445 -0.9013 -1.3819 C 0 0 0 0 0 0 1.5099 0.4904 -1.2956 O 0 0 0 0 0 0 0.4990 1.3180 -0.8581 C 0 0 0 0 0 0 -0.8290 0.8916 -0.6099 C 0 0 0 0 0 0 -1.7982 1.8112 -0.1661 C 0 0 0 0 0 0 -1.4547 3.1612 0.0312 C 0 0 0 0 0 0 -0.1387 3.6035 -0.2157 C 0 0 0 0 0 0 0.8260 2.6736 -0.6565 C 0 0 0 0 0 0 0.2209 5.0042 -0.0225 C 0 0 0 0 0 0 1.0819 5.6421 0.8340 C 0 0 0 0 0 0 1.0148 7.0173 0.5725 N 0 0 0 0 0 0 0.1767 7.2320 -0.3899 N 0 0 0 0 0 0 -0.3276 6.0340 -0.7728 N 0 0 0 0 0 0 -1.2692 5.9696 -1.8269 C 0 0 0 0 0 0 -2.3775 6.8626 -1.9509 C 0 0 0 0 0 0 -3.0761 6.5751 -3.0162 N 0 0 0 0 0 0 -2.4122 5.4786 -3.5899 O 0 0 0 0 0 0 -1.2882 5.1211 -2.8265 N 0 0 0 0 0 0 -2.7567 7.9099 -1.0971 N 0 0 0 0 0 0 1.9442 5.0345 1.8956 C 0 0 0 0 0 0 1.9229 3.8387 2.1837 O 0 0 0 0 0 0 2.7389 5.9347 2.4910 N 0 0 0 0 0 0 3.6087 5.6680 3.4962 N 0 0 0 0 0 0 4.2847 6.6599 3.9567 C 0 0 0 0 0 0 5.2565 6.5180 5.0519 C 0 0 0 0 0 0 5.5083 5.2731 5.6722 C 0 0 0 0 0 0 6.4431 5.1726 6.7225 C 0 0 0 0 0 0 7.1431 6.3194 7.1706 C 0 0 0 0 0 0 6.8898 7.5555 6.5477 C 0 0 0 0 0 0 5.9566 7.6585 5.4986 C 0 0 0 0 0 0 8.0696 6.3207 8.1868 O 0 0 0 0 0 0 8.3397 5.0912 8.8614 C 0 0 0 0 0 0 9.3744 5.2585 9.9818 C 0 0 0 0 0 0 9.8353 6.3993 10.2120 O 0 0 0 0 0 0 0.4806 -1.1148 -2.1304 H 0 0 0 0 0 0 2.1538 -1.4224 -1.6810 H 0 0 0 0 0 0 0.9329 -1.3084 -0.4189 H 0 0 0 0 0 0 -1.1282 -0.1353 -0.7508 H 0 0 0 0 0 0 -2.8074 1.4784 0.0263 H 0 0 0 0 0 0 -2.2056 3.8556 0.3787 H 0 0 0 0 0 0 1.8398 2.9988 -0.8387 H 0 0 0 0 0 0 -2.2186 8.1539 -0.2779 H 0 0 0 0 0 0 -3.5664 8.4726 -1.3092 H 0 0 0 0 0 0 2.6710 6.8913 2.1744 H 0 0 0 0 0 0 4.1480 7.6571 3.5348 H 0 0 0 0 0 0 4.9860 4.3841 5.3486 H 0 0 0 0 0 0 6.6084 4.2051 7.1717 H 0 0 0 0 0 0 7.4246 8.4299 6.8897 H 0 0 0 0 0 0 5.7862 8.6231 5.0445 H 0 0 0 0 0 0 7.4267 4.6969 9.3084 H 0 0 0 0 0 0 8.7246 4.3522 8.1581 H 0 0 0 0 0 0 9.6890 4.2181 10.6018 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 13 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 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC01869455 > 54.8383 > 8.39951e-05 > 1 $$$$ ZINC01869568 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.3337 -3.1742 2.1136 C 0 0 0 0 0 0 -0.4153 -4.5799 2.1636 C 0 0 0 0 0 0 0.7065 -5.3433 2.5575 C 0 0 0 0 0 0 1.9099 -4.6866 2.8916 C 0 0 0 0 0 0 1.9904 -3.2816 2.8337 C 0 0 0 0 0 0 0.8644 -2.5130 2.4689 C 0 0 0 0 0 0 0.9561 -1.0118 2.4550 C 0 0 0 0 0 0 2.0239 -0.4528 2.1989 O 0 0 0 0 0 0 -0.1554 -0.3832 2.8339 N 0 0 0 0 0 0 -0.3135 1.0000 3.2437 C 0 0 1 0 0 0 0.6558 1.4801 3.3850 H 0 0 0 0 0 0 -1.1525 1.7805 2.2010 C 0 0 0 0 0 0 -0.4665 1.9308 0.8218 C 0 0 0 0 0 0 -1.2640 2.7759 -0.1744 C 0 0 0 0 0 0 -2.4693 2.4909 -0.3522 O 0 0 0 0 0 0 -1.0068 0.8937 4.6155 C 0 0 0 0 0 0 -1.7234 -0.1223 4.8123 O 0 0 0 0 0 0 0.6127 -6.7514 2.7357 N 0 0 0 0 0 0 0.7364 -7.2808 4.0797 C 0 0 0 0 0 0 0.3861 -8.7419 3.8957 C 0 0 1 0 0 0 1.1785 -9.3718 4.3034 H 0 0 0 0 0 0 -0.9789 -9.1543 4.5049 C 0 0 0 0 0 0 -1.4532 -10.3980 3.9082 N 0 0 0 0 0 0 -0.9459 -10.8621 2.7067 C 0 0 0 0 0 0 -0.0569 -10.1554 1.9614 C 0 0 0 0 0 0 0.5529 -10.8164 0.7918 C 0 0 0 0 0 0 1.5184 -10.4042 0.1506 O 0 0 0 0 0 0 0.0107 -12.0129 0.4776 N 0 0 0 0 0 0 0.4067 -12.4581 -0.3302 H 0 0 0 0 0 0 -0.9652 -12.6484 1.2472 C 0 0 0 0 0 0 -1.4190 -12.1208 2.3373 N 0 0 0 0 0 0 -1.3716 -13.8653 0.7511 N 0 0 0 0 0 0 0.3607 -8.8987 2.4443 N 0 0 0 0 0 0 0.3424 -7.6988 1.7893 C 0 0 0 0 0 0 0.0110 -7.4132 0.1689 S 0 0 0 0 0 0 -1.2004 -2.5986 1.8176 H 0 0 0 0 0 0 -1.3510 -5.0602 1.9186 H 0 0 0 0 0 0 2.7737 -5.2529 3.2048 H 0 0 0 0 0 0 2.9104 -2.7785 3.0956 H 0 0 0 0 0 0 -0.9008 -0.9181 3.2701 H 0 0 0 0 0 0 -1.3635 2.7750 2.5960 H 0 0 0 0 0 0 -2.1251 1.3028 2.0752 H 0 0 0 0 0 0 -0.3100 0.9526 0.3705 H 0 0 0 0 0 0 0.5189 2.3781 0.9482 H 0 0 0 0 0 0 1.7594 -7.1581 4.4368 H 0 0 0 0 0 0 0.0631 -6.7679 4.7684 H 0 0 0 0 0 0 -0.9017 -9.2605 5.5875 H 0 0 0 0 0 0 -1.7255 -8.3819 4.3117 H 0 0 0 0 0 0 -2.1566 -10.9338 4.3947 H 0 0 0 0 0 0 -1.0783 -14.2741 -0.1211 H 0 0 0 0 0 0 -2.0882 -14.3994 1.2199 H 0 0 0 0 0 0 -0.6468 3.6806 -0.7807 O 0 5 0 0 0 0 -0.7608 1.7696 5.4721 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 18 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 31 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC01869568 > 10_S_9_16_12_11 > 20_R_33_19_22_21 > 33.8316 > 9.86611e-05 > 1 > 10_S_9_16_12_11 > 20_R_33_19_22_21 $$$$ ZINC01871068 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.5163 1.5999 0.1625 C 0 0 0 0 0 0 0.4115 0.0748 0.1127 C 0 0 0 0 0 0 -0.9529 -0.2722 -0.0716 O 0 0 0 0 0 0 -1.2838 -1.6102 -0.1446 C 0 0 0 0 0 0 -0.3563 -2.6778 -0.0514 C 0 0 0 0 0 0 -0.7902 -4.0200 -0.1375 C 0 0 0 0 0 0 -2.1660 -4.2931 -0.3186 C 0 0 0 0 0 0 -3.0927 -3.2384 -0.4122 C 0 0 0 0 0 0 -2.6476 -1.9083 -0.3250 C 0 0 0 0 0 0 -3.5317 -0.8786 -0.4137 O 0 0 0 0 0 0 0.2022 -5.1023 -0.0364 C 0 0 0 0 0 0 -0.1280 -6.3424 -0.1038 N 0 0 0 0 0 0 0.8678 -7.2565 0.0007 N 0 0 0 0 0 0 0.6985 -8.5853 -0.0453 C 0 0 0 0 0 0 -0.3949 -9.1314 -0.1875 O 0 0 0 0 0 0 1.9837 -9.3369 0.1042 C 0 0 0 0 0 0 2.1683 -10.6959 0.1482 C 0 0 0 0 0 0 3.5416 -10.8409 0.2912 N 0 0 0 0 0 0 4.1533 -9.6319 0.3240 N 0 0 0 0 0 0 3.2387 -8.7234 0.2070 N 0 0 0 0 0 0 4.3079 -12.0238 0.4248 C 0 0 0 0 0 0 5.5566 -12.2396 -0.2356 C 0 0 0 0 0 0 6.0359 -13.4144 0.0729 N 0 0 0 0 0 0 5.0844 -13.9685 0.9443 O 0 0 0 0 0 0 4.0156 -13.0793 1.1458 N 0 0 0 0 0 0 6.2379 -11.3898 -1.1205 N 0 0 0 0 0 0 1.2506 -11.8289 0.0766 C 0 0 0 0 0 0 1.3620 -12.7794 -0.9602 C 0 0 0 0 0 0 0.4800 -13.8760 -1.0235 C 0 0 0 0 0 0 -0.5347 -14.0424 -0.0530 C 0 0 0 0 0 0 -0.6460 -13.0850 0.9810 C 0 0 0 0 0 0 0.2379 -11.9901 1.0442 C 0 0 0 0 0 0 -1.4604 -15.1922 -0.1195 N 0 3 0 0 0 0 -2.3123 -15.3029 0.7567 O 0 0 0 0 0 0 -1.3320 -15.9860 -1.0467 O 0 5 0 0 0 0 1.5499 1.9162 0.3034 H 0 0 0 0 0 0 0.1525 2.0471 -0.7628 H 0 0 0 0 0 0 -0.0729 2.0054 0.9853 H 0 0 0 0 0 0 1.0170 -0.3075 -0.7107 H 0 0 0 0 0 0 0.7907 -0.3493 1.0439 H 0 0 0 0 0 0 0.6957 -2.4832 0.0869 H 0 0 0 0 0 0 -2.5211 -5.3121 -0.3872 H 0 0 0 0 0 0 -4.1432 -3.4490 -0.5506 H 0 0 0 0 0 0 -3.0546 -0.0635 -0.3337 H 0 0 0 0 0 0 1.2479 -4.8210 0.1003 H 0 0 0 0 0 0 1.8112 -6.9157 0.1217 H 0 0 0 0 0 0 5.8975 -10.4681 -1.3520 H 0 0 0 0 0 0 7.1276 -11.6693 -1.5062 H 0 0 0 0 0 0 2.1248 -12.6710 -1.7174 H 0 0 0 0 0 0 0.5823 -14.5933 -1.8250 H 0 0 0 0 0 0 -1.4174 -13.1860 1.7308 H 0 0 0 0 0 0 0.1288 -11.2658 1.8388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 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 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 M CHG 2 33 1 35 -1 M END > ZINC01871068 > 37.189 > 0.000123162 > 1 $$$$ ZINC01872461 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.2090 2.9142 -1.3316 C 0 0 0 0 0 0 -1.4488 3.3791 -1.8031 C 0 0 0 0 0 0 -1.6820 4.7632 -1.8988 C 0 0 0 0 0 0 -0.6918 5.6941 -1.5184 C 0 0 0 0 0 0 0.5801 5.2313 -1.0672 C 0 0 0 0 0 0 0.7962 3.8328 -0.9734 C 0 0 0 0 0 0 1.6963 6.1599 -0.7597 C 0 0 0 0 0 0 2.8933 5.7507 -0.5214 N 0 0 0 0 0 0 3.8444 6.7065 -0.3821 N 0 0 0 0 0 0 5.1463 6.4600 -0.1670 C 0 0 0 0 0 0 5.5948 5.3303 0.0382 O 0 0 0 0 0 0 6.0367 7.6659 -0.2536 C 0 0 0 0 0 0 5.7074 8.9844 -0.0475 C 0 0 0 0 0 0 6.9037 9.6602 -0.2495 N 0 0 0 0 0 0 7.9070 8.7953 -0.5237 N 0 0 0 0 0 0 7.4055 7.6032 -0.5282 N 0 0 0 0 0 0 7.1993 11.0419 -0.1702 C 0 0 0 0 0 0 6.4938 12.0656 -0.8763 C 0 0 0 0 0 0 7.0191 13.2355 -0.6249 N 0 0 0 0 0 0 8.0765 12.9681 0.2585 O 0 0 0 0 0 0 8.1691 11.5916 0.5221 N 0 0 0 0 0 0 5.3996 11.9409 -1.7399 N 0 0 0 0 0 0 4.4210 9.6415 0.3145 C 0 0 0 0 0 0 3.5518 9.7116 -0.8460 N 0 0 0 0 0 0 2.2983 10.2166 -0.9126 C 0 0 0 0 0 0 1.7978 10.9798 0.1691 C 0 0 0 0 0 0 0.5015 11.5224 0.1304 C 0 0 0 0 0 0 -0.3135 11.3079 -0.9922 C 0 0 0 0 0 0 0.1708 10.5504 -2.0730 C 0 0 0 0 0 0 1.4681 9.9871 -2.0513 C 0 0 0 0 0 0 1.9197 9.1754 -3.2421 C 0 0 0 0 0 0 3.0915 9.1818 -3.6208 O 0 0 0 0 0 0 1.0163 8.3960 -3.8223 N 0 0 0 0 0 0 -1.0247 7.1527 -1.6307 C 0 0 0 0 0 0 -0.9434 7.8688 -0.6136 O 0 0 0 0 0 0 -0.0209 1.8539 -1.2554 H 0 0 0 0 0 0 -2.2208 2.6810 -2.0902 H 0 0 0 0 0 0 -2.6309 5.1349 -2.2586 H 0 0 0 0 0 0 1.7493 3.4521 -0.6353 H 0 0 0 0 0 0 1.4917 7.2318 -0.7607 H 0 0 0 0 0 0 3.5375 7.6632 -0.5279 H 0 0 0 0 0 0 4.7896 11.1328 -1.6244 H 0 0 0 0 0 0 4.9171 12.7816 -2.0146 H 0 0 0 0 0 0 3.9227 9.0806 1.1078 H 0 0 0 0 0 0 4.5956 10.6417 0.7121 H 0 0 0 0 0 0 3.8682 9.3090 -1.7315 H 0 0 0 0 0 0 2.3914 11.1575 1.0514 H 0 0 0 0 0 0 0.1232 12.0847 0.9702 H 0 0 0 0 0 0 -1.3230 11.6905 -1.0170 H 0 0 0 0 0 0 -0.4867 10.3630 -2.9099 H 0 0 0 0 0 0 0.0795 8.2617 -3.3842 H 0 0 0 0 0 0 1.2820 7.7985 -4.5801 H 0 0 0 0 0 0 -1.3032 7.6173 -2.7604 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 34 35 2 0 0 0 34 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC01872461 > 5.43519 > 9.83487e-05 > 1 $$$$ ZINC01877784 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.7700 4.2500 2.4523 C 0 0 0 0 0 0 -5.2527 4.4223 1.1580 C 0 0 0 0 0 0 -3.9834 3.9105 0.8354 C 0 0 0 0 0 0 -3.2148 3.2175 1.7988 C 0 0 0 0 0 0 -3.7473 3.0146 3.1084 C 0 0 0 0 0 0 -5.0199 3.5540 3.4180 C 0 0 0 0 0 0 -3.0009 2.2600 4.1845 C 0 0 0 0 0 0 -1.7794 2.3008 4.3037 O 0 0 0 0 0 0 -3.7360 1.4812 4.9715 N 0 0 0 0 0 0 -1.9960 2.7503 1.4603 N 0 0 0 0 0 0 -1.4629 2.4922 0.1367 C 0 0 0 0 0 0 -0.1284 1.8236 0.2270 C 0 0 0 0 0 0 1.1436 2.2955 0.0283 C 0 0 0 0 0 0 2.0446 1.2480 0.2503 N 0 0 0 0 0 0 1.3873 0.1804 0.5689 N 0 0 0 0 0 0 0.0668 0.4873 0.5553 N 0 0 0 0 0 0 -0.8898 -0.5120 0.8656 C 0 0 0 0 0 0 -0.8142 -1.8561 0.3824 C 0 0 0 0 0 0 -1.8163 -2.5609 0.8353 N 0 0 0 0 0 0 -2.5540 -1.6626 1.6222 O 0 0 0 0 0 0 -1.9538 -0.3929 1.6230 N 0 0 0 0 0 0 0.1413 -2.4279 -0.4720 N 0 0 0 0 0 0 1.5559 3.6757 -0.3692 C 0 0 0 0 0 0 0.7910 4.5005 -0.8693 O 0 0 0 0 0 0 2.8467 3.9240 -0.1111 N 0 0 0 0 0 0 3.4733 5.0980 -0.3667 N 0 0 0 0 0 0 4.7187 5.1844 -0.0606 C 0 0 0 0 0 0 5.5233 6.4048 -0.2860 C 0 0 0 0 0 0 6.8832 6.3593 0.0974 C 0 0 0 0 0 0 7.7245 7.4739 -0.0806 C 0 0 0 0 0 0 7.2165 8.6550 -0.6468 C 0 0 0 0 0 0 5.8644 8.7185 -1.0344 C 0 0 0 0 0 0 5.0157 7.6064 -0.8591 C 0 0 0 0 0 0 3.7147 7.7407 -1.2585 O 0 0 0 0 0 0 8.0416 9.7278 -0.8140 O 0 0 0 0 0 0 -6.7389 4.6563 2.7053 H 0 0 0 0 0 0 -5.8218 4.9582 0.4126 H 0 0 0 0 0 0 -3.6019 4.0747 -0.1611 H 0 0 0 0 0 0 -5.4293 3.4466 4.4114 H 0 0 0 0 0 0 -4.7232 1.3934 4.8009 H 0 0 0 0 0 0 -3.2605 0.9328 5.6685 H 0 0 0 0 0 0 -1.4368 2.4318 2.2481 H 0 0 0 0 0 0 -1.3901 3.4309 -0.4122 H 0 0 0 0 0 0 -2.1615 1.8629 -0.4166 H 0 0 0 0 0 0 0.9156 -1.8940 -0.8398 H 0 0 0 0 0 0 0.0644 -3.3947 -0.7490 H 0 0 0 0 0 0 3.3878 3.1718 0.2931 H 0 0 0 0 0 0 5.2246 4.3274 0.3878 H 0 0 0 0 0 0 7.2987 5.4635 0.5352 H 0 0 0 0 0 0 8.7620 7.4235 0.2177 H 0 0 0 0 0 0 5.4602 9.6199 -1.4706 H 0 0 0 0 0 0 3.2101 6.9484 -1.0963 H 0 0 0 0 0 0 7.6152 10.4794 -1.1973 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 34 52 1 0 0 0 35 53 1 0 0 0 M END > ZINC01877784 > 31.2251 > 7.7938e-05 > 1 $$$$ ZINC01885812 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 9.5880 6.7050 0.3861 C 0 0 0 0 0 0 8.9285 7.8140 -0.2071 O 0 0 0 0 0 0 7.5842 7.6925 -0.4950 C 0 0 0 0 0 0 6.8087 6.5323 -0.2475 C 0 0 0 0 0 0 5.4346 6.4990 -0.5761 C 0 0 0 0 0 0 4.8336 7.6395 -1.1575 C 0 0 0 0 0 0 5.5970 8.7950 -1.4066 C 0 0 0 0 0 0 6.9626 8.8146 -1.0753 C 0 0 0 0 0 0 7.7126 9.9245 -1.3107 O 0 0 0 0 0 0 4.6621 5.2760 -0.3049 C 0 0 0 0 0 0 3.4102 5.1820 -0.5787 N 0 0 0 0 0 0 2.7993 4.0073 -0.2866 N 0 0 0 0 0 0 1.5042 3.7388 -0.5003 C 0 0 0 0 0 0 0.7074 4.5398 -0.9891 O 0 0 0 0 0 0 1.1268 2.3591 -0.0663 C 0 0 0 0 0 0 -0.1307 1.8710 0.1813 C 0 0 0 0 0 0 0.0966 0.5427 0.5203 N 0 0 0 0 0 0 1.4208 0.2550 0.4944 N 0 0 0 0 0 0 2.0507 1.3280 0.1403 N 0 0 0 0 0 0 -0.8323 -0.4683 0.8708 C 0 0 0 0 0 0 -0.7771 -1.8006 0.3550 C 0 0 0 0 0 0 -1.7421 -2.5243 0.8562 N 0 0 0 0 0 0 -2.4341 -1.6496 1.7088 O 0 0 0 0 0 0 -1.8447 -0.3748 1.6990 N 0 0 0 0 0 0 0.1277 -2.3433 -0.5705 N 0 0 0 0 0 0 -1.4790 2.5156 0.1231 C 0 0 0 0 0 0 -1.9945 2.7505 1.4580 N 0 0 0 0 0 0 -3.2173 3.1861 1.8233 C 0 0 0 0 0 0 -4.0314 3.8441 0.8727 C 0 0 0 0 0 0 -5.3068 4.3213 1.2227 C 0 0 0 0 0 0 -5.7851 4.1491 2.5320 C 0 0 0 0 0 0 -4.9894 3.4877 3.4854 C 0 0 0 0 0 0 -3.7093 2.9837 3.1487 C 0 0 0 0 0 0 -2.9124 2.2662 4.2138 C 0 0 0 0 0 0 -1.6908 2.3513 4.3046 O 0 0 0 0 0 0 -3.6018 1.4705 5.0248 N 0 0 0 0 0 0 9.1515 6.4520 1.3533 H 0 0 0 0 0 0 9.5599 5.8296 -0.2642 H 0 0 0 0 0 0 10.6353 6.9564 0.5538 H 0 0 0 0 0 0 7.2544 5.6556 0.1958 H 0 0 0 0 0 0 3.7837 7.6368 -1.4163 H 0 0 0 0 0 0 5.1357 9.6650 -1.8507 H 0 0 0 0 0 0 8.6001 9.7560 -1.0242 H 0 0 0 0 0 0 5.1885 4.4320 0.1445 H 0 0 0 0 0 0 3.3599 3.2679 0.1126 H 0 0 0 0 0 0 0.8653 -1.7896 -0.9818 H 0 0 0 0 0 0 0.0369 -3.3018 -0.8710 H 0 0 0 0 0 0 -1.4346 3.4617 -0.4161 H 0 0 0 0 0 0 -2.1750 1.8788 -0.4248 H 0 0 0 0 0 0 -1.4020 2.4643 2.2338 H 0 0 0 0 0 0 -3.6811 4.0074 -0.1354 H 0 0 0 0 0 0 -5.9111 4.8308 0.4865 H 0 0 0 0 0 0 -6.7592 4.5288 2.8057 H 0 0 0 0 0 0 -5.3692 3.3800 4.4905 H 0 0 0 0 0 0 -4.5888 1.3462 4.8770 H 0 0 0 0 0 0 -3.0915 0.9452 5.7148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 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 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 24 2 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 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 55 1 0 0 0 36 56 1 0 0 0 M END > ZINC01885812 > 20.5111 > 8.9417e-05 > 1 $$$$ ZINC01887395 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 8.1900 -3.7191 -4.9390 C 0 0 0 0 0 0 7.0460 -2.9900 -4.2670 C 0 0 0 0 0 0 6.4894 -1.9987 -5.0762 N 0 0 0 0 0 0 6.8489 -1.8288 -5.9986 H 0 0 0 0 0 0 5.4676 -1.2267 -4.6803 C 0 0 0 0 0 0 5.0017 -0.3481 -5.4029 O 0 0 0 0 0 0 4.9444 -1.5105 -3.3013 C 0 0 0 0 0 0 3.8566 -0.7821 -2.7664 C 0 0 0 0 0 0 3.4225 -1.0938 -1.4661 C 0 0 0 0 0 0 4.0352 -2.0962 -0.7242 C 0 0 0 0 0 0 5.1149 -2.8348 -1.2393 C 0 0 0 0 0 0 5.5761 -2.5403 -2.5429 C 0 0 0 0 0 0 6.6531 -3.2795 -3.0654 N 0 0 0 0 0 0 3.3940 -2.2479 0.6286 C 0 0 0 0 0 0 2.4599 -1.0197 0.7315 C 0 0 0 0 0 0 2.2830 -0.4591 -0.7037 C 0 0 1 0 0 0 1.3895 -0.8986 -1.1502 H 0 0 0 0 0 0 2.1749 1.0072 -0.7466 N 0 0 0 0 0 0 3.4372 1.7609 -0.6690 C 0 0 0 0 0 0 3.5695 2.5057 0.5976 C 0 0 0 0 0 0 3.6315 3.1152 1.6536 C 0 0 0 0 0 0 0.9553 1.6244 -0.7128 C 0 0 0 0 0 0 0.7820 2.9505 -1.1716 C 0 0 0 0 0 0 -0.4789 3.5598 -1.0955 C 0 0 0 0 0 0 -1.5631 2.8378 -0.5571 C 0 0 0 0 0 0 -1.4157 1.5618 -0.1328 N 0 0 0 0 0 0 -0.2056 0.9864 -0.2080 C 0 0 0 0 0 0 -2.9197 3.4926 -0.4439 C 0 0 0 0 0 0 -3.1611 4.5553 -1.0237 O 0 0 0 0 0 0 -3.7770 2.8741 0.3660 N 0 0 0 0 0 0 -5.0341 3.3767 0.8990 C 0 0 1 0 0 0 -5.0710 4.4633 0.8069 H 0 0 0 0 0 0 -6.2476 2.7609 0.1593 C 0 0 0 0 0 0 -6.3840 3.2197 -1.3081 C 0 0 0 0 0 0 -7.6039 2.6769 -1.9897 C 0 0 0 0 0 0 -7.6204 1.5094 -2.6530 N 0 5 0 0 0 0 -8.8778 1.4238 -3.1102 N 0 0 0 0 0 0 -9.5738 2.4988 -2.7219 N 0 0 0 0 0 0 -8.7871 3.3115 -2.0020 N 0 0 0 0 0 0 -4.9923 3.0579 2.4008 C 0 0 0 0 0 0 -4.3341 2.0464 2.7481 O 0 0 0 0 0 0 9.0994 -3.6051 -4.3488 H 0 0 0 0 0 0 7.9609 -4.7827 -5.0082 H 0 0 0 0 0 0 8.3839 -3.3442 -5.9442 H 0 0 0 0 0 0 3.3672 -0.0021 -3.3331 H 0 0 0 0 0 0 5.5790 -3.6118 -0.6499 H 0 0 0 0 0 0 4.1359 -2.2687 1.4270 H 0 0 0 0 0 0 2.8240 -3.1770 0.6526 H 0 0 0 0 0 0 2.9688 -0.2746 1.3428 H 0 0 0 0 0 0 1.5158 -1.2385 1.2299 H 0 0 0 0 0 0 4.3099 1.1113 -0.7242 H 0 0 0 0 0 0 3.5246 2.4569 -1.5030 H 0 0 0 0 0 0 3.6443 3.6436 2.5796 H 0 0 0 0 0 0 1.6044 3.5143 -1.5827 H 0 0 0 0 0 0 -0.6282 4.5742 -1.4351 H 0 0 0 0 0 0 -0.1755 -0.0226 0.1725 H 0 0 0 0 0 0 -3.4273 2.0911 0.9118 H 0 0 0 0 0 0 -6.1988 1.6725 0.2018 H 0 0 0 0 0 0 -7.1580 3.0392 0.6919 H 0 0 0 0 0 0 -6.3863 4.3090 -1.3324 H 0 0 0 0 0 0 -5.4885 2.9267 -1.8542 H 0 0 0 0 0 0 -5.5393 3.8620 3.1849 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 21 3 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 40 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 39 2 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 40 41 2 0 0 0 40 62 1 0 0 0 M CHG 2 36 -1 62 -1 M END > ZINC01887395 > 16_R_18_9_15_17 > 31_S_30_40_33_32 > -25.5286 > 7.6129e-05 > 1 > 16_R_18_9_15_17 > 31_S_30_40_33_32 $$$$ ZINC01887395 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 7.9845 -3.7247 -4.9577 C 0 0 0 0 0 0 6.8466 -2.9368 -4.3496 C 0 0 0 0 0 0 6.2584 -2.0446 -5.1335 N 0 0 0 0 0 0 3.8399 -0.1046 -5.0236 H 0 0 0 0 0 0 5.2409 -1.3458 -4.6120 C 0 0 0 0 0 0 4.6279 -0.4350 -5.4194 O 0 0 0 0 0 0 4.8143 -1.5420 -3.2866 C 0 0 0 0 0 0 3.7498 -0.8089 -2.7034 C 0 0 0 0 0 0 3.4114 -1.0828 -1.3683 C 0 0 0 0 0 0 4.0862 -2.0497 -0.6372 C 0 0 0 0 0 0 5.1436 -2.7815 -1.2043 C 0 0 0 0 0 0 5.5187 -2.5279 -2.5420 C 0 0 0 0 0 0 6.5337 -3.2163 -3.0919 N 0 0 0 0 0 0 3.5393 -2.1630 0.7608 C 0 0 0 0 0 0 2.5960 -0.9429 0.8852 C 0 0 0 0 0 0 2.3204 -0.4312 -0.5523 C 0 0 1 0 0 0 1.4028 -0.8909 -0.9233 H 0 0 0 0 0 0 2.2096 1.0320 -0.6460 N 0 0 0 0 0 0 3.4723 1.7892 -0.6251 C 0 0 0 0 0 0 3.6369 2.5751 0.6125 C 0 0 0 0 0 0 3.7283 3.2192 1.6455 C 0 0 0 0 0 0 0.9909 1.6488 -0.5972 C 0 0 0 0 0 0 0.7998 2.9554 -1.1027 C 0 0 0 0 0 0 -0.4624 3.5607 -1.0216 C 0 0 0 0 0 0 -1.5302 2.8549 -0.4312 C 0 0 0 0 0 0 -1.3617 1.6011 0.0486 N 0 0 0 0 0 0 -0.1511 1.0294 -0.0300 C 0 0 0 0 0 0 -2.8921 3.5006 -0.3250 C 0 0 0 0 0 0 -3.1235 4.5849 -0.8674 O 0 0 0 0 0 0 -3.7739 2.8361 0.4191 N 0 0 0 0 0 0 -5.0755 3.2799 0.8930 C 0 0 1 0 0 0 -5.1330 4.3688 0.8564 H 0 0 0 0 0 0 -6.2203 2.6803 0.0388 C 0 0 0 0 0 0 -6.2747 3.2231 -1.4051 C 0 0 0 0 0 0 -7.4105 2.6649 -2.2080 C 0 0 0 0 0 0 -7.3132 1.5444 -2.9416 N 0 5 0 0 0 0 -8.5274 1.4249 -3.4973 N 0 0 0 0 0 0 -9.3087 2.4350 -3.0972 N 0 0 0 0 0 0 -8.6231 3.2377 -2.2707 N 0 0 0 0 0 0 -5.1238 2.8810 2.3750 C 0 0 0 0 0 0 -4.4678 1.8639 2.7100 O 0 0 0 0 0 0 8.6865 -4.0507 -4.1903 H 0 0 0 0 0 0 7.5944 -4.6052 -5.4671 H 0 0 0 0 0 0 8.5289 -3.1190 -5.6823 H 0 0 0 0 0 0 3.1977 -0.0471 -3.2317 H 0 0 0 0 0 0 5.6732 -3.5303 -0.6385 H 0 0 0 0 0 0 4.3324 -2.1465 1.5086 H 0 0 0 0 0 0 2.9851 -3.0972 0.8558 H 0 0 0 0 0 0 3.1304 -0.1739 1.4426 H 0 0 0 0 0 0 1.6864 -1.1574 1.4462 H 0 0 0 0 0 0 4.3431 1.1368 -0.6828 H 0 0 0 0 0 0 3.5373 2.4597 -1.4817 H 0 0 0 0 0 0 3.7698 3.7789 2.5522 H 0 0 0 0 0 0 1.6082 3.5056 -1.5578 H 0 0 0 0 0 0 -0.6266 4.5586 -1.4014 H 0 0 0 0 0 0 -0.1036 0.0393 0.3963 H 0 0 0 0 0 0 -3.4388 2.0330 0.9447 H 0 0 0 0 0 0 -6.1400 1.5930 0.0200 H 0 0 0 0 0 0 -7.1720 2.8998 0.5246 H 0 0 0 0 0 0 -6.3320 4.3104 -1.3656 H 0 0 0 0 0 0 -5.3292 3.0076 -1.9002 H 0 0 0 0 0 0 -5.7370 3.6317 3.1630 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 5 2 0 0 0 4 6 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 16 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 46 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 21 3 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 40 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 39 2 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 40 41 2 0 0 0 40 62 1 0 0 0 M CHG 2 36 -1 62 -1 M END > ZINC01887395 > 16_R_18_9_15_17 > 31_S_30_40_33_32 > -107.22 > 7.17817e-05 > 1 > 16_R_18_9_15_17 > 31_S_30_40_33_32 $$$$ ZINC01887395 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 8.3836 -3.6931 -4.7241 C 0 0 0 0 0 0 7.2054 -2.8371 -4.3197 C 0 0 0 0 0 0 6.7720 -1.8967 -5.1030 N 0 0 0 0 0 0 7.0534 -3.9075 -2.5198 H 0 0 0 0 0 0 5.6723 -1.1398 -4.6711 C 0 0 0 0 0 0 5.1920 -0.2258 -5.3406 O 0 0 0 0 0 0 5.0573 -1.4632 -3.3206 C 0 0 0 0 0 0 3.9443 -0.7464 -2.8188 C 0 0 0 0 0 0 3.4390 -1.0960 -1.5525 C 0 0 0 0 0 0 4.0020 -2.1274 -0.8085 C 0 0 0 0 0 0 5.1027 -2.8601 -1.2846 C 0 0 0 0 0 0 5.6254 -2.5146 -2.5513 C 0 0 0 0 0 0 6.6755 -3.1613 -3.0808 N 0 0 0 0 0 0 3.2867 -2.3136 0.5023 C 0 0 0 0 0 0 2.3625 -1.0781 0.5934 C 0 0 0 0 0 0 2.2656 -0.4730 -0.8317 C 0 0 1 0 0 0 1.3934 -0.8900 -1.3380 H 0 0 0 0 0 0 2.1676 0.9950 -0.8333 N 0 0 0 0 0 0 3.4299 1.7392 -0.6865 C 0 0 0 0 0 0 3.5334 2.4181 0.6193 C 0 0 0 0 0 0 3.5700 2.9738 1.7057 C 0 0 0 0 0 0 0.9503 1.6185 -0.8005 C 0 0 0 0 0 0 0.7971 2.9708 -1.1853 C 0 0 0 0 0 0 -0.4607 3.5861 -1.1026 C 0 0 0 0 0 0 -1.5617 2.8440 -0.6304 C 0 0 0 0 0 0 -1.4356 1.5426 -0.2849 N 0 0 0 0 0 0 -0.2290 0.9619 -0.3661 C 0 0 0 0 0 0 -2.9132 3.5045 -0.4983 C 0 0 0 0 0 0 -3.1528 4.5779 -1.0585 O 0 0 0 0 0 0 -3.7628 2.8799 0.3147 N 0 0 0 0 0 0 -4.9945 3.3934 0.8935 C 0 0 1 0 0 0 -5.0336 4.4794 0.7960 H 0 0 0 0 0 0 -6.2365 2.7708 0.2096 C 0 0 0 0 0 0 -6.4262 3.2124 -1.2569 C 0 0 0 0 0 0 -7.6686 2.6591 -1.8874 C 0 0 0 0 0 0 -7.7064 1.4838 -2.5357 N 0 5 0 0 0 0 -8.9796 1.3899 -2.9451 N 0 0 0 0 0 0 -9.6637 2.4678 -2.5440 N 0 0 0 0 0 0 -8.8532 3.2908 -1.8633 N 0 0 0 0 0 0 -4.8927 3.0782 2.3935 C 0 0 0 0 0 0 -4.2265 2.0637 2.7167 O 0 0 0 0 0 0 9.1966 -3.5896 -4.0054 H 0 0 0 0 0 0 8.0920 -4.7418 -4.7832 H 0 0 0 0 0 0 8.7582 -3.3915 -5.7034 H 0 0 0 0 0 0 3.4868 0.0564 -3.3796 H 0 0 0 0 0 0 5.5235 -3.6568 -0.6898 H 0 0 0 0 0 0 3.9824 -2.3681 1.3398 H 0 0 0 0 0 0 2.7049 -3.2350 0.4665 H 0 0 0 0 0 0 2.8474 -0.3573 1.2516 H 0 0 0 0 0 0 1.3928 -1.3003 1.0382 H 0 0 0 0 0 0 4.3036 1.0924 -0.7541 H 0 0 0 0 0 0 3.5390 2.4771 -1.4810 H 0 0 0 0 0 0 3.5593 3.4566 2.6563 H 0 0 0 0 0 0 1.6331 3.5519 -1.5409 H 0 0 0 0 0 0 -0.5944 4.6210 -1.3816 H 0 0 0 0 0 0 -0.2195 -0.0686 -0.0482 H 0 0 0 0 0 0 -3.4060 2.0896 0.8450 H 0 0 0 0 0 0 -6.1875 1.6829 0.2633 H 0 0 0 0 0 0 -7.1257 3.0572 0.7728 H 0 0 0 0 0 0 -6.4321 4.3013 -1.2936 H 0 0 0 0 0 0 -5.5500 2.9150 -1.8313 H 0 0 0 0 0 0 -5.4013 3.8880 3.1972 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 13 1 0 0 0 2 3 2 0 0 0 3 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 16 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 46 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 21 3 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 40 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 39 2 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 38 39 1 0 0 0 40 41 2 0 0 0 40 62 1 0 0 0 M CHG 2 36 -1 62 -1 M END > ZINC01887395 > 16_R_18_9_15_17 > 31_S_30_40_33_32 > -17.6983 > 7.10814e-05 > 1 > 16_R_18_9_15_17 > 31_S_30_40_33_32 $$$$ ZINC01889416 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 7.6197 8.5650 3.9298 C 0 0 0 0 0 0 7.9596 8.9007 2.5615 N 0 0 0 0 0 0 9.1456 8.8187 1.9394 C 0 0 0 0 0 0 9.1384 9.2055 0.6653 N 0 0 0 0 0 0 7.8313 9.5756 0.4240 N 0 0 0 0 0 0 7.1760 9.3753 1.5744 C 0 0 0 0 0 0 5.4597 9.6925 1.8313 S 0 0 0 0 0 0 4.9726 10.0549 0.1211 C 0 0 0 0 0 0 3.4994 10.3323 0.0823 C 0 0 0 0 0 0 2.4231 9.4902 -0.0286 C 0 0 0 0 0 0 1.2563 10.2607 -0.0182 N 0 0 0 0 0 0 1.5697 11.5087 0.1107 N 0 0 0 0 0 0 2.9217 11.5938 0.1708 N 0 0 0 0 0 0 3.5472 12.8573 0.3317 C 0 0 0 0 0 0 3.0581 14.0768 -0.2375 C 0 0 0 0 0 0 3.8365 15.0741 0.0867 N 0 0 0 0 0 0 4.8454 14.4965 0.8732 O 0 0 0 0 0 0 4.6415 13.1135 1.0076 N 0 0 0 0 0 0 1.9356 14.2805 -1.0550 N 0 0 0 0 0 0 2.4416 7.9989 -0.1416 C 0 0 0 0 0 0 3.4703 7.3287 -0.2428 O 0 0 0 0 0 0 1.2268 7.4432 -0.1174 N 0 0 0 0 0 0 1.0555 6.0633 -0.2034 N 0 0 0 0 0 0 -0.1652 5.4360 -0.0122 C 0 0 0 0 0 0 -1.3079 6.0927 0.2639 C 0 0 0 0 0 0 -0.1102 3.9637 -0.0770 C 0 0 0 0 0 0 0.6488 3.3186 -1.0803 C 0 0 0 0 0 0 0.6953 1.9126 -1.1505 C 0 0 0 0 0 0 -0.0199 1.1369 -0.2194 C 0 0 0 0 0 0 -0.7837 1.7672 0.7794 C 0 0 0 0 0 0 -0.8311 3.1742 0.8476 C 0 0 0 0 0 0 -1.4730 1.0059 1.6766 O 0 0 0 0 0 0 6.8536 7.7890 3.9364 H 0 0 0 0 0 0 8.5001 8.2020 4.4604 H 0 0 0 0 0 0 7.2351 9.4493 4.4388 H 0 0 0 0 0 0 10.0422 8.4671 2.4290 H 0 0 0 0 0 0 5.2232 9.2057 -0.5154 H 0 0 0 0 0 0 5.5450 10.9010 -0.2590 H 0 0 0 0 0 0 1.3214 13.5246 -1.3210 H 0 0 0 0 0 0 1.7158 15.2043 -1.3957 H 0 0 0 0 0 0 0.3971 8.0138 -0.0408 H 0 0 0 0 0 0 1.9121 5.5222 -0.2744 H 0 0 0 0 0 0 -1.3562 7.1680 0.3395 H 0 0 0 0 0 0 -2.2334 5.5568 0.4174 H 0 0 0 0 0 0 1.1902 3.9005 -1.8123 H 0 0 0 0 0 0 1.2762 1.4279 -1.9214 H 0 0 0 0 0 0 0.0149 0.0583 -0.2724 H 0 0 0 0 0 0 -1.4111 3.6577 1.6190 H 0 0 0 0 0 0 -1.9490 1.5100 2.3177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC01889416 > 7.45273 > 7.72019e-05 > 1 $$$$ ZINC01891041 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.4531 3.6233 2.3757 C 0 0 0 0 0 0 -3.2553 4.0675 1.1641 C 0 0 0 0 0 0 -4.6152 4.4100 1.3269 C 0 0 0 0 0 0 -5.3919 4.8195 0.2253 C 0 0 0 0 0 0 -4.7934 4.8850 -1.0555 C 0 0 0 0 0 0 -3.4362 4.5453 -1.2258 C 0 0 0 0 0 0 -2.6599 4.1416 -0.1199 C 0 0 0 0 0 0 -1.2054 3.7679 -0.3420 C 0 0 0 0 0 0 -1.0305 2.3318 -0.4525 N 0 0 0 0 0 0 0.1313 1.6493 -0.5042 C 0 0 0 0 0 0 1.3801 2.3063 -0.4984 C 0 0 0 0 0 0 2.5731 1.5593 -0.5367 C 0 0 0 0 0 0 2.5447 0.1456 -0.5769 C 0 0 0 0 0 0 1.2910 -0.5112 -0.5984 C 0 0 0 0 0 0 0.0991 0.2412 -0.5590 C 0 0 0 0 0 0 1.1938 -1.8635 -0.6371 F 0 0 0 0 0 0 3.8373 -0.6217 -0.6319 C 0 0 0 0 0 0 3.9646 -1.6140 -1.3502 O 0 0 0 0 0 0 4.7913 -0.1441 0.1679 N 0 0 0 0 0 0 6.1101 -0.6777 0.4509 C 0 0 1 0 0 0 6.1631 -1.7313 0.1735 H 0 0 0 0 0 0 7.1959 0.1279 -0.3079 C 0 0 0 0 0 0 7.1098 0.0376 -1.8501 C 0 0 0 0 0 0 8.1651 0.8857 -2.5601 C 0 0 0 0 0 0 9.0848 0.2828 -3.1576 O 0 0 0 0 0 0 6.2289 -0.5776 1.9828 C 0 0 0 0 0 0 5.5558 0.3257 2.5442 O 0 0 0 0 0 0 -5.6472 5.3206 -2.2092 C 0 0 0 0 0 0 -5.2177 5.4145 -3.3587 O 0 0 0 0 0 0 -6.9228 5.6056 -1.9030 N 0 0 0 0 0 0 -7.4964 5.8953 -2.6724 H 0 0 0 0 0 0 -7.4387 5.5154 -0.6102 C 0 0 0 0 0 0 -6.7452 5.1500 0.4195 N 0 0 0 0 0 0 -8.7686 5.8549 -0.5252 N 0 0 0 0 0 0 -1.6716 4.3489 2.6019 H 0 0 0 0 0 0 -3.0840 3.5225 3.2586 H 0 0 0 0 0 0 -1.9812 2.6572 2.1936 H 0 0 0 0 0 0 -5.0710 4.3564 2.3048 H 0 0 0 0 0 0 -2.9901 4.5905 -2.2095 H 0 0 0 0 0 0 -0.5971 4.1567 0.4755 H 0 0 0 0 0 0 -0.8397 4.2434 -1.2534 H 0 0 0 0 0 0 -1.8891 1.8016 -0.4472 H 0 0 0 0 0 0 1.4495 3.3828 -0.4647 H 0 0 0 0 0 0 3.5239 2.0758 -0.5400 H 0 0 0 0 0 0 -0.8406 -0.2881 -0.5661 H 0 0 0 0 0 0 4.5629 0.5210 0.9009 H 0 0 0 0 0 0 7.1516 1.1750 -0.0047 H 0 0 0 0 0 0 8.1780 -0.2267 0.0070 H 0 0 0 0 0 0 7.2106 -0.9989 -2.1698 H 0 0 0 0 0 0 6.1365 0.3787 -2.1979 H 0 0 0 0 0 0 -9.2422 5.8205 0.3651 H 0 0 0 0 0 0 -9.3620 6.1385 -1.2862 H 0 0 0 0 0 0 8.0219 2.1286 -2.5305 O 0 5 0 0 0 0 6.9255 -1.4256 2.5801 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 33 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 51 1 0 0 0 34 52 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC01891041 > 20_S_19_26_22_21 > -20.7082 > 5.06903e-05 > 1 > 20_S_19_26_22_21 $$$$ ZINC01896536 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.5220 1.4366 -0.0637 C 0 0 0 0 0 0 -2.2576 0.8641 -0.3915 C 0 0 0 0 0 0 -2.3779 -0.3882 -0.9436 C 0 0 0 0 0 0 -4.0408 -0.8959 -1.0398 S 0 0 0 0 0 0 -4.5832 0.6119 -0.3445 C 0 0 0 0 0 0 -6.0335 0.8964 -0.1414 C 0 0 0 0 0 0 -6.7292 1.3491 -1.4374 C 0 0 0 0 0 0 -8.1620 1.8975 -1.2437 C 0 0 1 0 0 0 -8.1260 2.5994 -0.4090 H 0 0 0 0 0 0 -8.5979 2.6725 -2.5049 C 0 0 0 0 0 0 -9.8060 3.5827 -2.2728 C 0 0 0 0 0 0 -11.0369 2.8431 -2.0651 N 0 0 0 0 0 0 -11.3057 2.1476 -0.9038 C 0 0 0 0 0 0 -10.4938 1.2330 -0.3059 C 0 0 0 0 0 0 -10.9667 0.6022 0.9418 C 0 0 0 0 0 0 -12.1758 1.0139 1.3753 N 0 0 0 0 0 0 -12.9547 1.9543 0.7093 C 0 0 0 0 0 0 -12.5536 2.5031 -0.3885 N 0 0 0 0 0 0 -14.1571 2.2296 1.3193 N 0 0 0 0 0 0 -10.3586 -0.2486 1.5902 O 0 0 0 0 0 0 -9.1619 0.7693 -0.8992 C 0 0 0 0 0 0 -0.9530 1.5627 -0.2172 C 0 0 0 0 0 0 -0.8522 2.7879 -0.2971 O 0 0 0 0 0 0 0.0560 0.7371 0.0521 N 0 0 0 0 0 0 1.4494 0.9385 -0.3006 C 0 0 1 0 0 0 1.6403 1.9449 -0.6762 H 0 0 0 0 0 0 2.3464 0.6123 0.9199 C 0 0 0 0 0 0 2.1751 1.6118 2.0914 C 0 0 0 0 0 0 3.1208 1.3914 3.2765 C 0 0 0 0 0 0 3.6415 0.2644 3.4311 O 0 0 0 0 0 0 1.6726 -0.0887 -1.4320 C 0 0 0 0 0 0 0.9363 -1.1114 -1.4308 O 0 0 0 0 0 0 -3.5918 2.4282 0.3592 H 0 0 0 0 0 0 -1.5727 -1.0204 -1.3105 H 0 0 0 0 0 0 -6.5140 0.0058 0.2624 H 0 0 0 0 0 0 -6.1386 1.6677 0.6221 H 0 0 0 0 0 0 -6.1075 2.1350 -1.8691 H 0 0 0 0 0 0 -6.7257 0.5366 -2.1653 H 0 0 0 0 0 0 -7.7769 3.3117 -2.8318 H 0 0 0 0 0 0 -8.7872 1.9871 -3.3321 H 0 0 0 0 0 0 -9.9426 4.2302 -3.1393 H 0 0 0 0 0 0 -9.6283 4.2390 -1.4194 H 0 0 0 0 0 0 -11.8468 3.3127 -2.4416 H 0 0 0 0 0 0 -14.4841 1.8321 2.1847 H 0 0 0 0 0 0 -14.7937 2.9059 0.9251 H 0 0 0 0 0 0 -12.4908 0.5863 2.2272 H 0 0 0 0 0 0 -9.3776 0.1752 -1.7873 H 0 0 0 0 0 0 -8.6915 0.0755 -0.2047 H 0 0 0 0 0 0 -0.1422 -0.2499 -0.0640 H 0 0 0 0 0 0 2.1536 -0.4024 1.2712 H 0 0 0 0 0 0 3.3904 0.6197 0.6039 H 0 0 0 0 0 0 2.3278 2.6271 1.7275 H 0 0 0 0 0 0 1.1565 1.5682 2.4732 H 0 0 0 0 0 0 3.2946 2.3660 4.0428 O 0 5 0 0 0 0 2.5007 0.1892 -2.3247 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 20 2 0 0 0 16 46 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC01896536 > 8_R_10_21_7_9 > 25_S_24_31_27_26 > -19.5225 > 6.8857e-05 > 1 > 8_R_10_21_7_9 > 25_S_24_31_27_26 $$$$ ZINC01896539 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -5.7542 -2.3513 -1.3845 C 0 0 0 0 0 0 -4.9867 -1.4368 -2.0645 C 0 0 0 0 0 0 -4.5238 -0.3777 -1.2127 C 0 0 0 0 0 0 -4.9355 -0.5275 0.0879 C 0 0 0 0 0 0 -5.9161 -1.9479 0.3032 S 0 0 0 0 0 0 -3.6870 0.7826 -1.6448 C 0 0 0 0 0 0 -3.9761 1.4754 -2.6220 O 0 0 0 0 0 0 -2.6048 0.9588 -0.8891 N 0 0 0 0 0 0 -1.4550 1.7903 -1.2109 C 0 0 1 0 0 0 -1.6651 2.4876 -2.0231 H 0 0 0 0 0 0 -1.0146 2.5458 0.0688 C 0 0 0 0 0 0 -2.0811 3.5357 0.5976 C 0 0 0 0 0 0 -1.6789 4.2245 1.9012 C 0 0 0 0 0 0 -2.3408 3.9432 2.9258 O 0 0 0 0 0 0 -0.3583 0.8004 -1.6488 C 0 0 0 0 0 0 -0.3271 -0.3117 -1.0654 O 0 0 0 0 0 0 -4.6247 -1.5620 -3.5177 C 0 0 0 0 0 0 -3.1598 -2.0132 -3.6997 C 0 0 0 0 0 0 -2.4096 -1.2650 -4.8207 C 0 0 1 0 0 0 -2.6081 -0.2015 -4.6691 H 0 0 0 0 0 0 -0.8901 -1.4680 -4.6771 C 0 0 0 0 0 0 -0.0897 -0.3900 -5.4051 C 0 0 0 0 0 0 -0.1592 -0.5212 -6.8534 N 0 0 0 0 0 0 -1.2971 -0.2273 -7.5798 C 0 0 0 0 0 0 -2.5586 -0.6845 -7.3387 C 0 0 0 0 0 0 -3.6401 -0.2307 -8.2339 C 0 0 0 0 0 0 -3.2722 0.6555 -9.1822 N 0 0 0 0 0 0 -1.9620 1.0835 -9.3683 C 0 0 0 0 0 0 -1.0002 0.6467 -8.6284 N 0 0 0 0 0 0 -1.7982 1.9842 -10.3958 N 0 0 0 0 0 0 -4.8140 -0.6050 -8.1926 O 0 0 0 0 0 0 -2.9088 -1.6717 -6.2236 C 0 0 0 0 0 0 -6.2136 -3.2476 -1.7691 H 0 0 0 0 0 0 -4.7071 0.1319 0.9158 H 0 0 0 0 0 0 -2.3313 0.1800 -0.3070 H 0 0 0 0 0 0 -0.7589 1.8333 0.8546 H 0 0 0 0 0 0 -0.0965 3.0971 -0.1395 H 0 0 0 0 0 0 -2.2745 4.3057 -0.1477 H 0 0 0 0 0 0 -3.0263 3.0216 0.7668 H 0 0 0 0 0 0 -5.2880 -2.2589 -4.0289 H 0 0 0 0 0 0 -4.7884 -0.6032 -4.0110 H 0 0 0 0 0 0 -2.6258 -1.8103 -2.7686 H 0 0 0 0 0 0 -3.1008 -3.0935 -3.8293 H 0 0 0 0 0 0 -0.6129 -1.3942 -3.6238 H 0 0 0 0 0 0 -0.5872 -2.4649 -4.9954 H 0 0 0 0 0 0 0.9541 -0.4481 -5.0945 H 0 0 0 0 0 0 -0.4318 0.6018 -5.1025 H 0 0 0 0 0 0 0.6783 -0.1518 -7.2747 H 0 0 0 0 0 0 -2.5412 2.4392 -10.8982 H 0 0 0 0 0 0 -0.8933 2.4018 -10.5541 H 0 0 0 0 0 0 -4.0131 0.9818 -9.7735 H 0 0 0 0 0 0 -2.5121 -2.6491 -6.4962 H 0 0 0 0 0 0 -3.9902 -1.7968 -6.1842 H 0 0 0 0 0 0 -0.7456 5.0559 1.8535 O 0 5 0 0 0 0 0.3854 1.1241 -2.6009 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 2 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 15 16 2 0 0 0 15 55 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 32 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 31 2 0 0 0 27 51 1 0 0 0 27 28 1 0 0 0 28 30 1 0 0 0 28 29 2 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC01896539 > 9_S_8_15_11_10 > 19_R_21_32_18_20 > -12.4874 > 5.70526e-05 > 1 > 9_S_8_15_11_10 > 19_R_21_32_18_20 $$$$ ZINC01900790 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.7049 -1.6274 -1.5599 C 0 0 0 0 0 0 1.3989 -0.9268 -1.1819 C 0 0 0 0 0 0 1.6455 0.4695 -1.1159 O 0 0 0 0 0 0 0.6188 1.2963 -0.7142 C 0 0 0 0 0 0 -0.7107 0.8643 -0.4844 C 0 0 0 0 0 0 -1.6952 1.7843 -0.0767 C 0 0 0 0 0 0 -1.3656 3.1403 0.1026 C 0 0 0 0 0 0 -0.0482 3.5882 -0.1267 C 0 0 0 0 0 0 0.9316 2.6579 -0.5314 C 0 0 0 0 0 0 0.2975 4.9950 0.0476 C 0 0 0 0 0 0 1.1423 5.6542 0.9043 C 0 0 0 0 0 0 1.0680 7.0241 0.6186 N 0 0 0 0 0 0 0.2410 7.2159 -0.3582 N 0 0 0 0 0 0 -0.2488 6.0076 -0.7273 N 0 0 0 0 0 0 -1.1754 5.9180 -1.7927 C 0 0 0 0 0 0 -2.2902 6.7983 -1.9450 C 0 0 0 0 0 0 -2.9717 6.4880 -3.0150 N 0 0 0 0 0 0 -2.2898 5.3895 -3.5631 O 0 0 0 0 0 0 -1.1728 5.0545 -2.7795 N 0 0 0 0 0 0 -2.6907 7.8546 -1.1122 N 0 0 0 0 0 0 1.9955 5.0718 1.9871 C 0 0 0 0 0 0 1.9759 3.8819 2.2991 O 0 0 0 0 0 0 2.7807 5.9870 2.5722 N 0 0 0 0 0 0 3.6425 5.7436 3.5900 N 0 0 0 0 0 0 4.3105 6.7472 4.0369 C 0 0 0 0 0 0 5.2737 6.6305 5.1427 C 0 0 0 0 0 0 5.5257 5.3988 5.7887 C 0 0 0 0 0 0 6.4524 5.3224 6.8481 C 0 0 0 0 0 0 7.1440 6.4805 7.2798 C 0 0 0 0 0 0 6.8904 7.7035 6.6315 C 0 0 0 0 0 0 5.9653 7.7824 5.5732 C 0 0 0 0 0 0 8.0623 6.5052 8.3030 O 0 0 0 0 0 0 8.3338 5.2895 9.0017 C 0 0 0 0 0 0 9.3603 5.4821 10.1255 C 0 0 0 0 0 0 9.8154 6.6289 10.3370 O 0 0 0 0 0 0 3.4794 -1.4301 -0.8183 H 0 0 0 0 0 0 2.5666 -2.7066 -1.6226 H 0 0 0 0 0 0 3.0696 -1.2770 -2.5256 H 0 0 0 0 0 0 1.0489 -1.2986 -0.2174 H 0 0 0 0 0 0 0.6359 -1.1429 -1.9311 H 0 0 0 0 0 0 -0.9996 -0.1672 -0.6122 H 0 0 0 0 0 0 -2.7055 1.4473 0.1020 H 0 0 0 0 0 0 -2.1282 3.8350 0.4226 H 0 0 0 0 0 0 1.9465 2.9871 -0.6997 H 0 0 0 0 0 0 -2.1661 8.1157 -0.2895 H 0 0 0 0 0 0 -3.5030 8.4060 -1.3433 H 0 0 0 0 0 0 2.7120 6.9368 2.2359 H 0 0 0 0 0 0 4.1733 7.7354 3.5947 H 0 0 0 0 0 0 5.0098 4.5015 5.4779 H 0 0 0 0 0 0 6.6181 4.3644 7.3170 H 0 0 0 0 0 0 7.4187 8.5865 6.9610 H 0 0 0 0 0 0 5.7945 8.7374 5.0994 H 0 0 0 0 0 0 7.4197 4.8989 9.4497 H 0 0 0 0 0 0 8.7270 4.5397 8.3145 H 0 0 0 0 0 0 9.6745 4.4549 10.7674 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 44 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 13 14 1 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 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC01900790 > 53.1278 > 0.00010115 > 1 $$$$ ZINC01903393 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -1.6177 -6.2967 -3.5685 C 0 0 0 0 0 0 -2.4833 -4.9834 -4.4885 S 0 0 0 0 0 0 -3.9107 -5.0813 -4.1581 O 0 0 0 0 0 0 -2.0513 -5.0285 -5.8915 O 0 0 0 0 0 0 -1.9190 -3.5320 -3.7843 N 0 0 0 0 0 0 -0.6006 -3.0858 -3.7378 C 0 0 0 0 0 0 0.3336 -3.6782 -4.2751 O 0 0 0 0 0 0 -0.3757 -1.8344 -2.8977 C 0 0 0 0 0 0 -0.5325 -2.1259 -1.3927 C 0 0 0 0 0 0 -0.7638 -0.8783 -0.5158 C 0 0 1 0 0 0 -1.5817 -0.2808 -0.9208 H 0 0 0 0 0 0 -1.1529 -1.2400 0.9211 C 0 0 0 0 0 0 -0.3003 -1.0084 1.8131 O 0 0 0 0 0 0 0.4240 -0.0542 -0.4022 N 0 0 0 0 0 0 0.8610 0.9114 -1.2095 C 0 0 0 0 0 0 0.3466 1.1623 -2.3009 O 0 0 0 0 0 0 2.0026 1.7400 -0.6834 C 0 0 0 0 0 0 2.8816 1.2383 0.3065 C 0 0 0 0 0 0 3.9544 2.0225 0.7743 C 0 0 0 0 0 0 4.1695 3.3141 0.2520 C 0 0 0 0 0 0 3.3045 3.8171 -0.7404 C 0 0 0 0 0 0 2.2306 3.0329 -1.2057 C 0 0 0 0 0 0 5.3190 4.1636 0.7575 C 0 0 0 0 0 0 4.8697 5.1597 1.8344 C 0 0 0 0 0 0 6.0132 6.0038 2.3389 C 0 0 0 0 0 0 6.6920 5.8358 3.5227 C 0 0 0 0 0 0 7.6661 6.8121 3.6061 N 0 0 0 0 0 0 8.3173 6.9337 4.3687 H 0 0 0 0 0 0 7.6104 7.5976 2.4836 C 0 0 0 0 0 0 6.6054 7.1292 1.6814 C 0 0 0 0 0 0 6.3760 7.8410 0.4059 C 0 0 0 0 0 0 5.5076 7.5154 -0.4018 O 0 0 0 0 0 0 7.1914 8.8831 0.1776 N 0 0 0 0 0 0 7.0441 9.3724 -0.6852 H 0 0 0 0 0 0 8.1897 9.2698 1.0802 C 0 0 0 0 0 0 8.4328 8.6775 2.2130 N 0 0 0 0 0 0 8.9111 10.3600 0.6530 N 0 0 0 0 0 0 -1.8373 -6.1979 -2.5075 H 0 0 0 0 0 0 -1.9684 -7.2580 -3.9354 H 0 0 0 0 0 0 -0.5476 -6.2017 -3.7475 H 0 0 0 0 0 0 -2.6340 -3.0856 -3.2143 H 0 0 0 0 0 0 -1.0886 -1.0728 -3.2145 H 0 0 0 0 0 0 0.6170 -1.4344 -3.1052 H 0 0 0 0 0 0 0.3387 -2.6712 -1.0275 H 0 0 0 0 0 0 -1.3790 -2.7961 -1.2323 H 0 0 0 0 0 0 0.7559 -0.1218 0.5598 H 0 0 0 0 0 0 2.7379 0.2493 0.7190 H 0 0 0 0 0 0 4.6073 1.6255 1.5378 H 0 0 0 0 0 0 3.4604 4.8071 -1.1453 H 0 0 0 0 0 0 1.5723 3.4245 -1.9683 H 0 0 0 0 0 0 6.1026 3.5161 1.1521 H 0 0 0 0 0 0 5.7581 4.6978 -0.0859 H 0 0 0 0 0 0 4.0972 5.8182 1.4353 H 0 0 0 0 0 0 4.4202 4.6259 2.6724 H 0 0 0 0 0 0 6.5664 5.1076 4.3117 H 0 0 0 0 0 0 9.6585 10.7302 1.2203 H 0 0 0 0 0 0 8.7754 10.8617 -0.2087 H 0 0 0 0 0 0 -2.2649 -1.7808 1.0851 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 2 0 0 0 12 58 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 36 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 56 1 0 0 0 37 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC01903393 > 10_S_14_12_9_11 > -132.727 > 6.8022e-05 > 1 > 10_S_14_12_9_11 $$$$ ZINC01911009 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.6123 -0.4697 -0.4227 C 0 0 0 0 0 0 -3.4493 -0.8169 -0.9274 N 0 0 0 0 0 0 -2.7410 0.3700 -0.9672 C 0 0 0 0 0 0 -1.4382 0.7135 -1.3928 C 0 0 0 0 0 0 -1.0289 1.9969 -1.3012 N 0 0 0 0 0 0 -1.8743 2.9107 -0.8068 C 0 0 0 0 0 0 -3.1244 2.7415 -0.3670 N 0 0 0 0 0 0 -3.5255 1.4384 -0.4656 C 0 0 0 0 0 0 -4.7312 0.8774 -0.1145 N 0 0 0 0 0 0 -5.9000 1.6183 0.4541 C 0 0 2 0 0 0 -5.5584 2.6413 0.6073 H 0 0 0 0 0 0 -6.4434 0.9918 1.7446 C 0 0 2 0 0 0 -6.3351 -0.0897 1.6990 H 0 0 0 0 0 0 -7.8970 1.4385 1.6674 C 0 0 2 0 0 0 -8.5802 0.8341 2.2601 H 0 0 0 0 0 0 -8.1857 1.3745 0.1652 C 0 0 1 0 0 0 -8.9050 2.1460 -0.1101 H 0 0 0 0 0 0 -6.9332 1.6269 -0.4875 O 0 0 0 0 0 0 -8.7311 0.0157 -0.3097 C 0 0 0 0 0 0 -7.7407 -0.9838 -0.1687 O 0 0 0 0 0 0 -8.1027 -2.1818 0.8624 P 0 0 0 0 0 0 -8.2751 -1.4917 2.1972 O 0 0 0 0 0 0 -7.9547 2.7706 2.1754 O 0 0 0 0 0 0 -5.8879 1.5092 2.9552 O 0 0 0 0 0 0 -1.3728 4.2567 -0.7364 C 0 0 0 0 0 0 -0.9738 5.4087 -0.6635 C 0 0 0 0 0 0 -0.5364 6.8099 -0.5548 C 0 0 0 0 0 0 -1.6028 7.7163 0.0794 C 0 0 0 0 0 0 -1.1457 9.1774 0.1918 C 0 0 0 0 0 0 -2.2156 10.0756 0.8258 C 0 0 0 0 0 0 -1.7868 11.4774 0.9374 C 0 0 0 0 0 0 -1.4474 12.5802 1.0244 N 0 0 0 0 0 0 -0.5904 -0.1956 -1.8854 N 0 0 0 0 0 0 -5.4054 -1.1957 -0.2588 H 0 0 0 0 0 0 -9.6445 -0.2360 0.2345 H 0 0 0 0 0 0 -9.0024 0.0582 -1.3623 H 0 0 0 0 0 0 -7.2144 2.7589 2.7772 H 0 0 0 0 0 0 -6.0781 0.8145 3.5750 H 0 0 0 0 0 0 0.3812 6.8227 0.0340 H 0 0 0 0 0 0 -0.2843 7.1538 -1.5584 H 0 0 0 0 0 0 -2.5201 7.6672 -0.5106 H 0 0 0 0 0 0 -1.8587 7.3386 1.0712 H 0 0 0 0 0 0 -0.2321 9.2318 0.7854 H 0 0 0 0 0 0 -0.8941 9.5608 -0.7980 H 0 0 0 0 0 0 -3.1320 10.0562 0.2359 H 0 0 0 0 0 0 -2.4665 9.7259 1.8272 H 0 0 0 0 0 0 -0.9361 -1.1457 -1.9300 H 0 0 0 0 0 0 0.3342 0.0652 -2.1756 H 0 0 0 0 0 0 -9.3679 -2.8103 0.3322 O 0 5 0 0 0 0 -6.8821 -3.0659 0.8158 O 0 5 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 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 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 3 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 28 29 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 29 30 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 30 31 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 31 32 3 0 0 0 33 47 1 0 0 0 33 48 1 0 0 0 M CHG 2 49 -1 50 -1 M END > ZINC01911009 > 10_S_18_9_12_11 > 12_S_24_10_14_13 > 14_S_23_12_16_15 > 16_S_18_14_19_17 > -73.1582 > 0.000105491 > 1 > 10_S_18_9_12_11 > 12_S_24_10_14_13 > 14_S_23_12_16_15 > 16_S_18_14_19_17 $$$$ ZINC02008028 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.6927 17.2920 10.6303 C 0 0 0 0 0 0 -4.3475 17.2679 9.8956 C 0 0 0 0 0 0 -4.1873 16.0282 9.0036 C 0 0 0 0 0 0 -2.8399 16.0025 8.2668 C 0 0 0 0 0 0 -2.6765 14.7660 7.3756 C 0 0 0 0 0 0 -1.4077 14.8363 6.7425 O 0 0 0 0 0 0 -1.0342 13.7982 5.9167 C 0 0 0 0 0 0 0.2535 13.8658 5.3491 C 0 0 0 0 0 0 0.7216 12.8489 4.4949 C 0 0 0 0 0 0 -0.0914 11.7352 4.2067 C 0 0 0 0 0 0 -1.3937 11.6724 4.7491 C 0 0 0 0 0 0 -1.8593 12.6891 5.6048 C 0 0 0 0 0 0 0.3974 10.7600 3.2970 N 0 0 0 0 0 0 0.4159 9.4046 3.4142 C 0 0 0 0 0 0 -0.0293 8.5449 4.7823 S 0 0 0 0 0 0 0.9088 8.9140 2.2456 N 0 0 0 0 0 0 1.1959 7.5943 1.7974 C 0 0 0 0 0 0 0.4943 6.4270 2.1753 C 0 0 0 0 0 0 0.8375 5.1863 1.6050 C 0 0 0 0 0 0 1.8549 5.1023 0.6321 C 0 0 0 0 0 0 2.1691 3.8545 0.0610 C 0 0 0 0 0 0 3.1664 3.7581 -0.9242 C 0 0 0 0 0 0 3.8585 4.9095 -1.3569 C 0 0 0 0 0 0 3.5515 6.1703 -0.7906 C 0 0 0 0 0 0 2.5495 6.2687 0.2178 C 0 0 0 0 0 0 2.2066 7.4995 0.8219 C 0 0 0 0 0 0 4.4332 7.6422 -1.3861 S 0 0 0 0 0 0 5.1172 8.1569 -0.1876 O 0 0 0 0 0 0 5.3389 7.1660 -2.4420 O 0 0 0 0 0 0 3.4939 2.1317 -1.6166 S 0 0 0 0 0 0 3.4815 1.2489 -0.4375 O 0 0 0 0 0 0 4.8029 2.2495 -2.2760 O 0 0 0 0 0 0 -6.5264 17.2983 9.9275 H 0 0 0 0 0 0 -5.8051 16.4206 11.2763 H 0 0 0 0 0 0 -5.7786 18.1813 11.2552 H 0 0 0 0 0 0 -3.5380 17.3008 10.6262 H 0 0 0 0 0 0 -4.2520 18.1703 9.2901 H 0 0 0 0 0 0 -4.9983 15.9963 8.2746 H 0 0 0 0 0 0 -4.2835 15.1272 9.6112 H 0 0 0 0 0 0 -2.0242 16.0292 8.9903 H 0 0 0 0 0 0 -2.7379 16.8988 7.6540 H 0 0 0 0 0 0 -3.4702 14.7416 6.6271 H 0 0 0 0 0 0 -2.7470 13.8608 7.9812 H 0 0 0 0 0 0 0.8907 14.7080 5.5737 H 0 0 0 0 0 0 1.7137 12.9237 4.0735 H 0 0 0 0 0 0 -2.0401 10.8388 4.5143 H 0 0 0 0 0 0 -2.8558 12.5905 6.0050 H 0 0 0 0 0 0 0.8801 11.1380 2.4979 H 0 0 0 0 0 0 1.2313 9.5974 1.5798 H 0 0 0 0 0 0 -0.3167 6.4587 2.8843 H 0 0 0 0 0 0 0.3047 4.2959 1.9031 H 0 0 0 0 0 0 1.6599 2.9477 0.3526 H 0 0 0 0 0 0 4.6150 4.8216 -2.1231 H 0 0 0 0 0 0 2.7235 8.4000 0.5272 H 0 0 0 0 0 0 3.3591 8.5288 -1.8679 O 0 5 0 0 0 0 2.3597 1.9155 -2.5293 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 55 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 56 1 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC02008028 > 66.1246 > 8.13434e-05 > 1 $$$$ ZINC02014081 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 8.5485 6.1131 -1.0330 C 0 0 0 0 0 0 7.5603 5.1181 -0.9770 C 0 0 0 0 0 0 7.2119 4.5521 0.2608 C 0 0 0 0 0 0 7.8572 4.9833 1.4373 C 0 0 0 0 0 0 8.8648 5.9873 1.4136 C 0 0 0 0 0 0 9.1931 6.5464 0.1443 C 0 0 0 0 0 0 10.1703 7.5509 0.0295 C 0 0 0 0 0 0 10.8347 8.0223 1.1686 C 0 0 0 0 0 0 10.5358 7.4921 2.4350 C 0 0 0 0 0 0 9.5561 6.4659 2.5773 C 0 0 0 0 0 0 9.3316 5.9597 3.9907 C 0 0 0 0 0 0 8.5573 5.0588 4.3020 O 0 0 0 0 0 0 10.0532 6.5566 4.9503 N 0 0 0 0 0 0 9.8887 6.2144 5.8788 H 0 0 0 0 0 0 10.9803 7.5599 4.7070 C 0 0 0 0 0 0 11.2387 8.0229 3.5300 N 0 0 0 0 0 0 11.6064 8.0178 5.8423 N 0 0 0 0 0 0 6.1379 3.4843 0.3242 C 0 0 0 0 0 0 4.8681 3.9541 -0.1988 N 0 0 0 0 0 0 3.7321 3.2441 -0.3405 C 0 0 0 0 0 0 2.5738 3.9006 -0.8030 C 0 0 0 0 0 0 1.3679 3.1897 -0.9633 C 0 0 0 0 0 0 1.2970 1.8138 -0.6566 C 0 0 0 0 0 0 2.4637 1.1550 -0.2047 C 0 0 0 0 0 0 3.6705 1.8646 -0.0433 C 0 0 0 0 0 0 0.0053 1.0660 -0.8548 C 0 0 0 0 0 0 -0.8248 1.4638 -1.6741 O 0 0 0 0 0 0 -0.1805 0.0293 -0.0394 N 0 0 0 0 0 0 -1.3690 -0.7803 0.1572 C 0 0 1 0 0 0 -2.2526 -0.2468 -0.1956 H 0 0 0 0 0 0 -1.2440 -2.1369 -0.5830 C 0 0 0 0 0 0 -1.1759 -2.0257 -2.1253 C 0 0 0 0 0 0 -1.1165 -3.3805 -2.8340 C 0 0 0 0 0 0 -0.1878 -4.1600 -2.5249 O 0 0 0 0 0 0 -1.4780 -0.9131 1.6871 C 0 0 0 0 0 0 -0.4049 -0.8332 2.3397 O 0 0 0 0 0 0 8.8065 6.5434 -1.9892 H 0 0 0 0 0 0 7.0649 4.7869 -1.8789 H 0 0 0 0 0 0 7.5323 4.5106 2.3471 H 0 0 0 0 0 0 10.4124 7.9698 -0.9357 H 0 0 0 0 0 0 11.5791 8.7985 1.0684 H 0 0 0 0 0 0 11.4363 7.7012 6.7824 H 0 0 0 0 0 0 12.2977 8.7500 5.7832 H 0 0 0 0 0 0 5.9995 3.1477 1.3530 H 0 0 0 0 0 0 6.4717 2.6201 -0.2522 H 0 0 0 0 0 0 4.8120 4.9480 -0.3577 H 0 0 0 0 0 0 2.5941 4.9525 -1.0424 H 0 0 0 0 0 0 0.4844 3.6971 -1.3230 H 0 0 0 0 0 0 2.4365 0.0970 0.0180 H 0 0 0 0 0 0 4.5373 1.3276 0.3089 H 0 0 0 0 0 0 0.4233 -0.1054 0.7665 H 0 0 0 0 0 0 -0.3674 -2.6743 -0.2188 H 0 0 0 0 0 0 -2.0995 -2.7584 -0.3162 H 0 0 0 0 0 0 -2.0393 -1.4730 -2.4942 H 0 0 0 0 0 0 -0.2934 -1.4638 -2.4252 H 0 0 0 0 0 0 -1.9802 -3.6091 -3.7108 O 0 5 0 0 0 0 -2.6158 -1.0178 2.1929 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 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 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 35 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC02014081 > 29_S_28_35_31_30 > -20.8383 > 9.1152e-05 > 1 > 29_S_28_35_31_30 $$$$ ZINC02022336 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 3.6986 -0.4953 4.7164 C 0 0 0 0 0 0 3.5833 0.8285 3.9908 C 0 0 0 0 0 0 4.7326 1.4570 3.4856 C 0 0 0 0 0 0 4.6408 2.6808 2.7905 C 0 0 0 0 0 0 3.3691 3.2966 2.5914 C 0 0 0 0 0 0 2.2041 2.6577 3.1202 C 0 0 0 0 0 0 2.3284 1.4327 3.8110 C 0 0 0 0 0 0 0.7989 3.2231 2.9864 C 0 0 0 0 0 0 3.2813 4.8888 1.6852 S 0 0 0 0 0 0 4.3908 5.7573 2.1075 O 0 0 0 0 0 0 1.9208 5.4475 1.7042 O 0 0 0 0 0 0 3.5786 4.4671 0.0614 N 0 0 2 0 0 0 2.6284 3.5900 -0.6115 C 0 0 1 0 0 0 1.8232 3.3164 0.0672 H 0 0 0 0 0 0 2.0417 4.2646 -1.8673 C 0 0 0 0 0 0 1.8341 5.6857 -1.6131 N 0 0 0 0 0 0 1.0172 6.4974 -2.2849 C 0 0 0 0 0 0 0.3514 6.1368 -3.2554 O 0 0 0 0 0 0 1.0095 7.9308 -1.8307 C 0 0 0 0 0 0 1.2406 8.2723 -0.4773 C 0 0 0 0 0 0 1.2198 9.6196 -0.0675 C 0 0 0 0 0 0 0.9587 10.6417 -1.0022 C 0 0 0 0 0 0 0.7090 10.3074 -2.3488 C 0 0 0 0 0 0 0.7314 8.9593 -2.7578 C 0 0 0 0 0 0 0.9369 12.0904 -0.5560 C 0 0 0 0 0 0 -0.4415 12.5099 -0.0266 C 0 0 0 0 0 0 -0.4564 13.9521 0.4436 C 0 0 0 0 0 0 -1.0767 14.9335 -0.2549 C 0 0 0 0 0 0 -1.0711 16.3063 0.2454 C 0 0 0 0 0 0 -1.6033 17.2572 -0.3226 O 0 0 0 0 0 0 -0.4214 16.4792 1.4156 N 0 0 0 0 0 0 -0.4085 17.4182 1.7721 H 0 0 0 0 0 0 0.1993 15.4416 2.1094 C 0 0 0 0 0 0 0.1871 14.2327 1.6569 N 0 0 0 0 0 0 0.8054 15.8212 3.2841 N 0 0 0 0 0 0 3.3995 2.3179 -0.9569 C 0 0 0 0 0 0 4.5873 2.2894 -0.5497 O 0 0 0 0 0 0 5.9415 3.2828 2.2774 C 0 0 0 0 0 0 3.9149 -0.3294 5.7716 H 0 0 0 0 0 0 2.7728 -1.0656 4.6370 H 0 0 0 0 0 0 4.5000 -1.0986 4.2888 H 0 0 0 0 0 0 5.6965 0.9882 3.6184 H 0 0 0 0 0 0 1.4485 0.9426 4.2008 H 0 0 0 0 0 0 0.5258 3.3556 1.9403 H 0 0 0 0 0 0 0.0548 2.5590 3.4254 H 0 0 0 0 0 0 0.7198 4.1810 3.5004 H 0 0 0 0 0 0 4.3985 3.8275 0.0075 H 0 0 0 0 0 0 2.7210 4.1573 -2.7146 H 0 0 0 0 0 0 1.1090 3.7735 -2.1494 H 0 0 0 0 0 0 2.3732 6.0492 -0.8389 H 0 0 0 0 0 0 1.4312 7.5050 0.2596 H 0 0 0 0 0 0 1.4024 9.8613 0.9697 H 0 0 0 0 0 0 0.4983 11.0800 -3.0733 H 0 0 0 0 0 0 0.5369 8.7068 -3.7907 H 0 0 0 0 0 0 1.6935 12.2322 0.2171 H 0 0 0 0 0 0 1.2297 12.7298 -1.3895 H 0 0 0 0 0 0 -1.1971 12.3624 -0.7993 H 0 0 0 0 0 0 -0.7280 11.8684 0.8081 H 0 0 0 0 0 0 -1.5782 14.7147 -1.1859 H 0 0 0 0 0 0 0.8393 16.7525 3.6652 H 0 0 0 0 0 0 1.2850 15.1414 3.8573 H 0 0 0 0 0 0 6.2514 4.1156 2.9080 H 0 0 0 0 0 0 6.7435 2.5451 2.2757 H 0 0 0 0 0 0 5.8515 3.6397 1.2532 H 0 0 0 0 0 0 2.8106 1.4251 -1.5947 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 36 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 34 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M CHG 1 65 -1 M END > ZINC02022336 > 13_S_12_36_15_14 > -82.7638 > 9.29311e-05 > 1 > 12_S_9_13_47 > 13_S_12_36_15_14 $$$$ ZINC02022336 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 3.2941 2.2759 5.9289 C 0 0 0 0 0 0 3.2284 3.2382 4.7618 C 0 0 0 0 0 0 4.4075 3.6510 4.1212 C 0 0 0 0 0 0 4.3613 4.5299 3.0192 C 0 0 0 0 0 0 3.1061 5.0089 2.5395 C 0 0 0 0 0 0 1.9088 4.5885 3.1991 C 0 0 0 0 0 0 1.9883 3.7079 4.2997 C 0 0 0 0 0 0 0.5140 5.0343 2.7867 C 0 0 0 0 0 0 3.0774 6.1619 1.1149 S 0 0 0 0 0 0 4.1718 7.1356 1.2397 O 0 0 0 0 0 0 1.7255 6.6953 0.8812 O 0 0 0 0 0 0 3.4467 5.1871 -0.2341 N 0 0 2 0 0 0 2.5226 4.1177 -0.6006 C 0 0 1 0 0 0 1.6828 4.0918 0.0905 H 0 0 0 0 0 0 2.0061 4.2897 -2.0465 C 0 0 0 0 0 0 1.9184 5.7104 -2.3679 N 0 0 0 0 0 0 0.7914 6.4049 -2.5264 C 0 0 0 0 0 0 -0.2982 5.8848 -2.7654 O 0 0 0 0 0 0 0.9247 7.8993 -2.3957 C 0 0 0 0 0 0 2.0395 8.4873 -1.7491 C 0 0 0 0 0 0 2.1026 9.8781 -1.5534 C 0 0 0 0 0 0 1.0422 10.7007 -1.9827 C 0 0 0 0 0 0 -0.0553 10.1295 -2.6576 C 0 0 0 0 0 0 -0.1127 8.7375 -2.8599 C 0 0 0 0 0 0 1.0513 12.1820 -1.6548 C 0 0 0 0 0 0 -0.0615 12.5843 -0.6632 C 0 0 0 0 0 0 0.1605 12.1303 0.7772 C 0 0 0 0 0 0 0.0390 12.9577 1.8344 C 0 0 0 0 0 0 0.2673 12.4444 3.1869 C 0 0 0 0 0 0 0.1497 13.1795 4.1644 O 0 0 0 0 0 0 0.6240 11.0940 3.3158 N 0 0 0 0 0 0 0.6076 10.2133 0.1489 H 0 0 0 0 0 0 0.7290 10.3513 2.2606 C 0 0 0 0 0 0 0.4997 10.7997 0.9712 N 0 0 0 0 0 0 1.0886 9.0357 2.3807 N 0 0 0 0 0 0 3.3125 2.8214 -0.4342 C 0 0 0 0 0 0 4.4685 2.9631 0.0363 O 0 0 0 0 0 0 5.6916 4.9193 2.3900 C 0 0 0 0 0 0 2.4504 2.4207 6.6037 H 0 0 0 0 0 0 3.2722 1.2485 5.5642 H 0 0 0 0 0 0 4.2121 2.4191 6.4993 H 0 0 0 0 0 0 5.3596 3.2780 4.4691 H 0 0 0 0 0 0 1.0856 3.3779 4.7926 H 0 0 0 0 0 0 0.3118 4.7916 1.7444 H 0 0 0 0 0 0 -0.2559 4.5394 3.3783 H 0 0 0 0 0 0 0.3922 6.1070 2.9344 H 0 0 0 0 0 0 4.2537 4.5662 -0.0056 H 0 0 0 0 0 0 2.6925 3.8245 -2.7557 H 0 0 0 0 0 0 1.0512 3.7746 -2.1641 H 0 0 0 0 0 0 2.7447 6.2273 -2.1112 H 0 0 0 0 0 0 2.8454 7.8803 -1.3605 H 0 0 0 0 0 0 2.9523 10.2974 -1.0316 H 0 0 0 0 0 0 -0.8738 10.7486 -2.9955 H 0 0 0 0 0 0 -0.9733 8.3018 -3.3487 H 0 0 0 0 0 0 2.0264 12.4790 -1.2653 H 0 0 0 0 0 0 0.9201 12.7286 -2.5895 H 0 0 0 0 0 0 -0.1245 13.6734 -0.6605 H 0 0 0 0 0 0 -1.0373 12.2355 -1.0035 H 0 0 0 0 0 0 -0.2261 13.9964 1.7097 H 0 0 0 0 0 0 1.3232 8.6527 3.2826 H 0 0 0 0 0 0 1.2391 8.3613 1.6323 H 0 0 0 0 0 0 5.9741 5.9285 2.6883 H 0 0 0 0 0 0 6.4870 4.2421 2.7005 H 0 0 0 0 0 0 5.6586 4.8753 1.3031 H 0 0 0 0 0 0 2.7760 1.7539 -0.7832 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 36 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 34 1 0 0 0 28 59 1 0 0 0 28 29 1 0 0 0 29 31 1 0 0 0 29 30 2 0 0 0 31 33 2 0 0 0 32 34 1 0 0 0 33 35 1 0 0 0 33 34 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M CHG 1 65 -1 M END > ZINC02022336 > 13_S_12_36_15_14 > -104.346 > 0.000108784 > 1 > 12_S_9_13_47 > 13_S_12_36_15_14 $$$$ ZINC02022336 3D Structure written by MMmdl. 65 67 0 0 1 0 999 V2000 3.6425 -0.5490 4.6957 C 0 0 0 0 0 0 3.5267 0.7784 3.9765 C 0 0 0 0 0 0 4.6755 1.4090 3.4728 C 0 0 0 0 0 0 4.5832 2.6363 2.7841 C 0 0 0 0 0 0 3.3115 3.2536 2.5900 C 0 0 0 0 0 0 2.1470 2.6124 3.1169 C 0 0 0 0 0 0 2.2717 1.3838 3.8013 C 0 0 0 0 0 0 0.7418 3.1790 2.9876 C 0 0 0 0 0 0 3.2232 4.8504 1.6921 S 0 0 0 0 0 0 4.3322 5.7176 2.1179 O 0 0 0 0 0 0 1.8626 5.4089 1.7132 O 0 0 0 0 0 0 3.5216 4.4369 0.0664 N 0 0 2 0 0 0 2.5668 3.5703 -0.6142 C 0 0 1 0 0 0 1.7611 3.2941 0.0630 H 0 0 0 0 0 0 1.9819 4.2587 -1.8639 C 0 0 0 0 0 0 1.8181 5.6855 -1.6100 N 0 0 0 0 0 0 0.9874 6.5124 -2.2445 C 0 0 0 0 0 0 0.2737 6.1661 -3.1858 O 0 0 0 0 0 0 1.0210 7.9446 -1.7871 C 0 0 0 0 0 0 1.3236 8.2805 -0.4463 C 0 0 0 0 0 0 1.3314 9.6266 -0.0316 C 0 0 0 0 0 0 1.0265 10.6526 -0.9489 C 0 0 0 0 0 0 0.7132 10.3241 -2.2838 C 0 0 0 0 0 0 0.7077 8.9777 -2.6972 C 0 0 0 0 0 0 1.0133 12.0996 -0.4961 C 0 0 0 0 0 0 -0.3276 12.4849 0.1419 C 0 0 0 0 0 0 -0.3778 13.9507 0.5220 C 0 0 0 0 0 0 -1.0637 14.8907 -0.2661 C 0 0 0 0 0 0 -1.0301 16.2145 0.1890 C 0 0 0 0 0 0 -1.6736 17.1868 -0.5118 O 0 0 0 0 0 0 -0.3793 16.5606 1.3086 N 0 0 0 0 0 0 -2.0697 16.8560 -1.2984 H 0 0 0 0 0 0 0.2365 15.5892 1.9541 C 0 0 0 0 0 0 0.2753 14.3096 1.6405 N 0 0 0 0 0 0 0.8996 15.9415 3.0827 N 0 0 0 0 0 0 3.3322 2.2982 -0.9712 C 0 0 0 0 0 0 4.5179 2.2583 -0.5591 O 0 0 0 0 0 0 5.8834 3.2406 2.2723 C 0 0 0 0 0 0 3.8587 -0.3880 5.7517 H 0 0 0 0 0 0 2.7169 -1.1192 4.6136 H 0 0 0 0 0 0 4.4442 -1.1499 4.2652 H 0 0 0 0 0 0 5.6394 0.9391 3.6022 H 0 0 0 0 0 0 1.3922 0.8921 4.1900 H 0 0 0 0 0 0 0.4675 3.3160 1.9424 H 0 0 0 0 0 0 -0.0018 2.5133 3.4249 H 0 0 0 0 0 0 0.6640 4.1347 3.5059 H 0 0 0 0 0 0 4.3374 3.7919 0.0104 H 0 0 0 0 0 0 2.6465 4.1321 -2.7202 H 0 0 0 0 0 0 1.0328 3.7921 -2.1328 H 0 0 0 0 0 0 2.3919 6.0349 -0.8544 H 0 0 0 0 0 0 1.5458 7.5095 0.2781 H 0 0 0 0 0 0 1.5674 9.8617 0.9966 H 0 0 0 0 0 0 0.4722 11.0980 -2.9975 H 0 0 0 0 0 0 0.4619 8.7291 -3.7202 H 0 0 0 0 0 0 1.8239 12.2644 0.2154 H 0 0 0 0 0 0 1.2194 12.7466 -1.3493 H 0 0 0 0 0 0 -1.1438 12.2630 -0.5459 H 0 0 0 0 0 0 -0.5039 11.8808 1.0328 H 0 0 0 0 0 0 -1.5809 14.5916 -1.1649 H 0 0 0 0 0 0 0.6635 16.8380 3.4712 H 0 0 0 0 0 0 1.1426 15.1895 3.7041 H 0 0 0 0 0 0 6.1924 4.0727 2.9044 H 0 0 0 0 0 0 6.6863 2.5039 2.2698 H 0 0 0 0 0 0 5.7931 3.5988 1.2487 H 0 0 0 0 0 0 2.7415 1.4177 -1.6244 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 36 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 27 34 1 0 0 0 28 59 1 0 0 0 28 29 1 0 0 0 29 31 2 0 0 0 29 30 1 0 0 0 30 32 1 0 0 0 31 33 1 0 0 0 33 35 1 0 0 0 33 34 2 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 37 2 0 0 0 36 65 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 38 64 1 0 0 0 M CHG 1 65 -1 M END > ZINC02022336 > 13_S_12_36_15_14 > -198.368 > 8.8258e-05 > 1 > 12_S_9_13_47 > 13_S_12_36_15_14 $$$$ ZINC02022338 3D Structure written by MMmdl. 66 68 0 0 1 0 999 V2000 3.8840 -0.4936 4.6831 C 0 0 0 0 0 0 3.7322 0.8262 3.9566 C 0 0 0 0 0 0 4.8526 1.4460 3.3809 C 0 0 0 0 0 0 4.7257 2.6660 2.6847 C 0 0 0 0 0 0 3.4473 3.2867 2.5567 C 0 0 0 0 0 0 2.3125 2.6567 3.1568 C 0 0 0 0 0 0 2.4716 1.4353 3.8468 C 0 0 0 0 0 0 0.9044 3.2281 3.1020 C 0 0 0 0 0 0 3.3136 4.8736 1.6469 S 0 0 0 0 0 0 4.4486 5.7405 1.9985 O 0 0 0 0 0 0 1.9585 5.4382 1.7393 O 0 0 0 0 0 0 3.5160 4.4403 0.0117 N 0 0 2 0 0 0 2.5232 3.5665 -0.6014 C 0 0 1 0 0 0 1.7591 3.2976 0.1252 H 0 0 0 0 0 0 1.8654 4.2418 -1.8211 C 0 0 0 0 0 0 1.6928 5.6668 -1.5627 N 0 0 0 0 0 0 0.8443 6.4854 -2.1846 C 0 0 0 0 0 0 0.1126 6.1294 -3.1082 O 0 0 0 0 0 0 0.8821 7.9208 -1.7383 C 0 0 0 0 0 0 1.1993 8.2664 -0.4035 C 0 0 0 0 0 0 1.2145 9.6156 0.0004 C 0 0 0 0 0 0 0.9035 10.6352 -0.9220 C 0 0 0 0 0 0 0.5732 10.2969 -2.2502 C 0 0 0 0 0 0 0.5594 8.9471 -2.6528 C 0 0 0 0 0 0 0.9068 12.0865 -0.4829 C 0 0 0 0 0 0 -0.4442 12.5108 0.1067 C 0 0 0 0 0 0 -0.4606 13.9770 0.4877 C 0 0 0 0 0 0 -1.0588 14.9438 -0.3387 C 0 0 0 0 0 0 -0.9871 16.2610 0.1187 C 0 0 0 0 0 0 -0.3883 16.5930 1.2674 N 0 0 0 0 0 0 0.1336 15.5917 1.9568 C 0 0 0 0 0 0 0.1449 14.3110 1.6422 N 0 0 0 0 0 0 0.7463 15.9171 3.1225 N 0 0 0 0 0 0 -1.5158 17.2630 -0.5820 N 0 0 0 0 0 0 3.2663 2.2903 -0.9897 C 0 0 0 0 0 0 4.4744 2.2542 -0.6481 O 0 0 0 0 0 0 5.9968 3.2589 2.0926 C 0 0 0 0 0 0 4.1609 -0.3219 5.7231 H 0 0 0 0 0 0 2.9531 -1.0606 4.6605 H 0 0 0 0 0 0 4.6575 -1.1028 4.2143 H 0 0 0 0 0 0 5.8206 0.9734 3.4602 H 0 0 0 0 0 0 1.6140 0.9519 4.2909 H 0 0 0 0 0 0 0.5709 3.3546 2.0728 H 0 0 0 0 0 0 0.1846 2.5709 3.5890 H 0 0 0 0 0 0 0.8603 4.1900 3.6129 H 0 0 0 0 0 0 4.3276 3.7951 -0.0850 H 0 0 0 0 0 0 2.4874 4.1214 -2.7097 H 0 0 0 0 0 0 0.9104 3.7612 -2.0398 H 0 0 0 0 0 0 2.2852 6.0253 -0.8259 H 0 0 0 0 0 0 1.4282 7.5002 0.3238 H 0 0 0 0 0 0 1.4626 9.8582 1.0240 H 0 0 0 0 0 0 0.3266 11.0662 -2.9671 H 0 0 0 0 0 0 0.3016 8.6910 -3.6710 H 0 0 0 0 0 0 1.6971 12.2402 0.2533 H 0 0 0 0 0 0 1.1559 12.7196 -1.3352 H 0 0 0 0 0 0 -1.2420 12.3161 -0.6103 H 0 0 0 0 0 0 -0.6709 11.9118 0.9897 H 0 0 0 0 0 0 -1.5334 14.6755 -1.2703 H 0 0 0 0 0 0 1.3610 15.2155 3.4983 H 0 0 0 0 0 0 0.9983 16.8839 3.2289 H 0 0 0 0 0 0 -1.5609 18.1680 -0.1413 H 0 0 0 0 0 0 -2.1478 17.0865 -1.3446 H 0 0 0 0 0 0 6.3452 4.0957 2.6974 H 0 0 0 0 0 0 6.7950 2.5183 2.0513 H 0 0 0 0 0 0 5.8492 3.6075 1.0724 H 0 0 0 0 0 0 2.6381 1.4029 -1.5967 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 35 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 66 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 M CHG 1 66 -1 M END > ZINC02022338 > 13_S_12_35_15_14 > -203.626 > 5.55416e-05 > 1 > 12_S_9_13_46 > 13_S_12_35_15_14 $$$$ ZINC02030404 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.5044 0.9570 1.2326 C 0 0 0 0 0 0 -1.9186 1.8738 2.3721 C 0 0 0 0 0 0 -1.1698 1.8453 3.5687 C 0 0 0 0 0 0 -1.5102 2.6694 4.6634 C 0 0 0 0 0 0 -2.6260 3.5390 4.5515 C 0 0 0 0 0 0 -3.3769 3.5729 3.3622 C 0 0 0 0 0 0 -3.0316 2.7487 2.2755 C 0 0 0 0 0 0 -4.0610 2.8625 0.7969 S 0 0 0 0 0 0 -3.2102 3.0182 -0.3919 O 0 0 0 0 0 0 -5.1846 3.7799 1.0402 O 0 0 0 0 0 0 -4.7666 1.2996 0.6346 N 0 0 0 0 0 0 -5.3040 0.5008 1.5730 C 0 0 0 0 0 0 -5.8855 1.0169 2.7517 C 0 0 0 0 0 0 -6.4264 0.1421 3.7136 C 0 0 0 0 0 0 -6.3953 -1.2499 3.4971 C 0 0 0 0 0 0 -5.8276 -1.7766 2.3166 C 0 0 0 0 0 0 -5.2870 -0.8919 1.3602 C 0 0 0 0 0 0 -5.7960 -3.2600 2.0752 C 0 0 0 0 0 0 -5.2687 -3.6828 1.0215 O 0 0 0 0 0 0 -3.1469 4.6386 5.8850 S 0 0 0 0 0 0 -4.2670 5.4773 5.4318 O 0 0 0 0 0 0 -3.2357 3.8866 7.1452 O 0 0 0 0 0 0 -1.8215 5.7164 6.1053 N 0 0 0 0 0 0 -1.0675 6.3456 5.1871 C 0 0 0 0 0 0 -1.5656 6.6745 3.9073 C 0 0 0 0 0 0 -0.7363 7.3235 2.9725 C 0 0 0 0 0 0 0.5899 7.6531 3.3159 C 0 0 0 0 0 0 1.0949 7.3403 4.5966 C 0 0 0 0 0 0 0.2566 6.6887 5.5253 C 0 0 0 0 0 0 2.5066 7.6942 4.9731 C 0 0 0 0 0 0 2.9164 7.3835 6.1144 O 0 0 0 0 0 0 -0.6600 2.5964 5.9213 C 0 0 0 0 0 0 -1.2671 1.5308 0.3370 H 0 0 0 0 0 0 -0.6185 0.3771 1.4917 H 0 0 0 0 0 0 -2.2970 0.2474 0.9972 H 0 0 0 0 0 0 -0.3211 1.1810 3.6482 H 0 0 0 0 0 0 -4.2248 4.2365 3.2829 H 0 0 0 0 0 0 -4.5043 0.8334 -0.2172 H 0 0 0 0 0 0 -5.9335 2.0813 2.9258 H 0 0 0 0 0 0 -6.8695 0.5355 4.6158 H 0 0 0 0 0 0 -6.8087 -1.9302 4.2286 H 0 0 0 0 0 0 -4.8545 -1.3128 0.4637 H 0 0 0 0 0 0 -1.4083 5.6540 7.0202 H 0 0 0 0 0 0 -2.5844 6.4451 3.6336 H 0 0 0 0 0 0 -1.1155 7.5737 1.9933 H 0 0 0 0 0 0 1.2346 8.1524 2.6060 H 0 0 0 0 0 0 0.6605 6.4550 6.5000 H 0 0 0 0 0 0 -1.2619 2.3079 6.7827 H 0 0 0 0 0 0 0.1368 1.8595 5.8196 H 0 0 0 0 0 0 -0.1872 3.5564 6.1270 H 0 0 0 0 0 0 -6.2972 -4.0208 2.9328 O 0 5 0 0 0 0 3.2230 8.2864 4.1356 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 47 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC02030404 > -32.907 > 5.7859e-05 > 1 $$$$ ZINC02047470 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.6658 -1.3563 3.5882 C 0 0 0 0 0 0 -1.5364 -1.7140 2.8256 C 0 0 0 0 0 0 -0.6391 -0.7202 2.3820 C 0 0 0 0 0 0 -0.8348 0.6210 2.7708 C 0 0 0 0 0 0 -1.9662 0.9771 3.5299 C 0 0 0 0 0 0 -2.9088 -0.0048 3.9121 C 0 0 0 0 0 0 -4.1590 0.3795 4.6511 C 0 0 0 0 0 0 -4.6202 -0.3409 5.5380 O 0 0 0 0 0 0 -4.7166 1.5098 4.2217 N 0 0 0 0 0 0 -5.6972 2.3304 4.9077 C 0 0 2 0 0 0 -6.0851 1.8530 5.8086 H 0 0 0 0 0 0 -6.8297 2.6828 3.9123 C 0 0 0 0 0 0 -7.7743 1.4953 3.5885 C 0 0 0 0 0 0 -8.2417 1.4551 2.1348 C 0 0 0 0 0 0 -8.5125 2.5254 1.5484 O 0 0 0 0 0 0 -4.9164 3.6042 5.2888 C 0 0 0 0 0 0 -3.9403 3.9188 4.5598 O 0 0 0 0 0 0 0.3498 -1.0269 1.5262 N 0 0 0 0 0 0 0.1072 -1.5965 -0.0843 S 0 0 0 0 0 0 -0.2173 -3.0261 0.0326 O 0 0 0 0 0 0 1.2922 -1.1376 -0.8258 O 0 0 0 0 0 0 -1.3352 -0.6627 -0.6035 C 0 0 0 0 0 0 -1.1692 0.5620 -1.2797 C 0 0 0 0 0 0 -2.2886 1.3857 -1.5168 C 0 0 0 0 0 0 -3.5635 1.0009 -1.0510 C 0 0 0 0 0 0 -3.7219 -0.2483 -0.4032 C 0 0 0 0 0 0 -2.6134 -1.0949 -0.2081 C 0 0 0 0 0 0 -5.0734 -0.6013 0.1448 C 0 0 0 0 0 0 -5.2803 -1.7093 0.6453 O 0 0 0 0 0 0 -5.9902 0.3741 0.0517 N 0 0 0 0 0 0 -6.8858 0.2327 0.5428 H 0 0 0 0 0 0 -5.7614 1.5887 -0.5974 C 0 0 0 0 0 0 -4.6375 1.8949 -1.1767 N 0 0 0 0 0 0 -6.8419 2.4326 -0.5818 N 0 0 0 0 0 0 -3.3811 -2.1099 3.8865 H 0 0 0 0 0 0 -1.3957 -2.7459 2.5375 H 0 0 0 0 0 0 -0.1620 1.4013 2.4481 H 0 0 0 0 0 0 -2.1293 2.0150 3.7948 H 0 0 0 0 0 0 -4.1468 2.1039 3.6334 H 0 0 0 0 0 0 -7.4298 3.4971 4.3195 H 0 0 0 0 0 0 -6.3871 3.0844 2.9985 H 0 0 0 0 0 0 -7.2644 0.5523 3.7870 H 0 0 0 0 0 0 -8.6455 1.5142 4.2409 H 0 0 0 0 0 0 1.0924 -0.3500 1.5256 H 0 0 0 0 0 0 -0.1814 0.8858 -1.5698 H 0 0 0 0 0 0 -2.1632 2.3435 -2.0001 H 0 0 0 0 0 0 -2.7269 -2.0263 0.3274 H 0 0 0 0 0 0 -6.7264 3.4087 -0.7772 H 0 0 0 0 0 0 -7.5652 2.3316 0.1597 H 0 0 0 0 0 0 -8.2341 0.3535 1.5448 O 0 5 0 0 0 0 -5.2729 4.2235 6.3137 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 18 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 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 33 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 48 1 0 0 0 34 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC02047470 > 10_R_9_16_12_11 > -90.9241 > 4.8297e-05 > 1 > 10_R_9_16_12_11 $$$$ ZINC02047764 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.2463 -2.1440 -13.2203 C 0 0 0 0 0 0 0.7411 -1.9928 -11.8620 N 0 0 0 0 0 0 0.4256 -2.7151 -10.7628 C 0 0 0 0 0 0 -0.4299 -3.8334 -10.9074 C 0 0 0 0 0 0 -0.7942 -4.6179 -9.7996 C 0 0 0 0 0 0 -0.3064 -4.2929 -8.5251 C 0 0 0 0 0 0 0.5475 -3.1880 -8.3644 C 0 0 0 0 0 0 0.9347 -2.3819 -9.4675 C 0 0 0 0 0 0 1.8550 -1.2146 -9.2117 C 0 0 0 0 0 0 2.1016 -0.3313 -10.0411 O 0 0 0 0 0 0 2.4259 -1.2576 -7.9968 O 0 0 0 0 0 0 3.2563 -0.1977 -7.5334 C 0 0 2 0 0 0 2.8531 0.7653 -7.8509 H 0 0 0 0 0 0 4.7030 -0.3973 -7.9664 C 0 0 0 0 0 0 5.2343 -1.3383 -6.8832 C 0 0 2 0 0 0 5.2918 -2.3810 -7.1950 H 0 0 0 0 0 0 4.3916 -1.2422 -5.7885 O 0 0 0 0 0 0 3.3599 -0.2768 -6.0099 C 0 0 1 0 0 0 2.4269 -0.6206 -5.5642 H 0 0 0 0 0 0 3.7792 1.0703 -5.4026 C 0 0 0 0 0 0 4.0044 0.9058 -4.0246 O 0 0 0 0 0 0 2.7322 1.2991 -2.9531 P 0 0 0 0 0 0 1.5644 0.6232 -3.5872 O 0 0 0 0 0 0 3.2590 0.6046 -1.4435 O 0 0 0 0 0 0 3.1507 0.1728 0.1809 P 0 0 0 0 0 0 2.9550 1.4104 1.0495 O 0 0 0 0 0 0 6.6213 -0.9695 -6.4611 N 0 0 0 0 0 0 7.8045 -1.5562 -7.0176 C 0 0 0 0 0 0 8.8990 -1.0843 -6.5211 N 0 0 0 0 0 0 8.5196 -0.2101 -5.5091 C 0 0 0 0 0 0 9.2335 -0.0274 -4.3814 C 0 0 0 0 0 0 8.6215 0.4465 -3.2191 N 0 0 0 0 0 0 7.3174 0.4372 -3.1290 C 0 0 0 0 0 0 6.4887 0.0300 -4.1757 N 0 0 0 0 0 0 7.0414 0.0959 -5.5299 C 0 0 2 0 0 0 6.8782 1.0838 -5.9589 H 0 0 0 0 0 0 10.5101 -0.4875 -4.1748 N 0 0 0 0 0 0 -0.8413 -2.0656 -13.2447 H 0 0 0 0 0 0 0.6582 -1.3619 -13.8586 H 0 0 0 0 0 0 0.5394 -3.1103 -13.6320 H 0 0 0 0 0 0 1.2903 -1.1576 -11.6634 H 0 0 0 0 0 0 -0.8232 -4.1056 -11.8739 H 0 0 0 0 0 0 -1.4516 -5.4646 -9.9260 H 0 0 0 0 0 0 -0.5858 -4.8817 -7.6626 H 0 0 0 0 0 0 0.8918 -2.9633 -7.3629 H 0 0 0 0 0 0 4.8219 -0.8270 -8.9601 H 0 0 0 0 0 0 5.2404 0.5504 -7.9262 H 0 0 0 0 0 0 2.9827 1.8035 -5.5451 H 0 0 0 0 0 0 4.6664 1.4933 -5.8626 H 0 0 0 0 0 0 7.6970 -2.3172 -7.7914 H 0 0 0 0 0 0 6.7872 0.7670 -2.2314 H 0 0 0 0 0 0 5.4649 0.2047 -4.0746 H 0 0 0 0 0 0 10.7294 -1.2393 -4.8087 H 0 0 0 0 0 0 10.6670 -0.7115 -3.2050 H 0 0 0 0 0 0 2.7730 2.7870 -3.0055 O 0 5 0 0 0 0 2.0125 -0.8209 0.3885 O 0 5 0 0 0 0 4.4782 -0.4948 0.5354 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 27 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 22 55 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 27 35 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 35 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 37 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 34 35 1 0 0 0 34 52 1 0 0 0 35 36 1 0 0 0 37 53 1 0 0 0 37 54 1 0 0 0 M CHG 3 55 -1 56 -1 57 -1 M END > ZINC02047764 > 12_R_11_18_14_13 > 15_S_17_27_14_16 > 18_S_17_12_20_19 > 35_R_27_34_30_36 > 195.263 > 0.000107929 > 1 > 12_R_11_18_14_13 > 15_S_17_27_14_16 > 18_S_17_12_20_19 > 35_R_27_34_30_36 $$$$ ZINC02066182 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.4468 0.7492 -2.3802 C 0 0 0 0 0 0 3.2063 1.3847 -2.1568 C 0 0 0 0 0 0 3.1388 2.7735 -1.9172 C 0 0 0 0 0 0 4.3423 3.5196 -1.9218 C 0 0 0 0 0 0 5.5829 2.8839 -2.1438 C 0 0 0 0 0 0 5.6477 1.4900 -2.3847 C 0 0 0 0 0 0 6.8665 0.7758 -2.5871 N 0 0 0 0 0 0 8.0599 1.2044 -3.0303 C 0 0 0 0 0 0 8.2601 2.3770 -3.3629 O 0 0 0 0 0 0 9.2292 0.2311 -3.0308 C 0 0 0 0 0 0 10.5094 0.7771 -2.7237 C 0 0 0 0 0 0 11.6990 0.0124 -2.7710 C 0 0 0 0 0 0 11.6077 -1.3367 -3.1577 C 0 0 0 0 0 0 10.3594 -1.9030 -3.4729 C 0 0 0 0 0 0 9.1600 -1.1563 -3.4035 C 0 0 0 0 0 0 7.8950 -1.9107 -3.7337 C 0 0 0 0 0 0 6.8828 -1.7613 -3.0136 O 0 0 0 0 0 0 13.0425 0.6147 -2.4306 C 0 0 0 0 0 0 13.1121 1.8146 -2.0781 O 0 0 0 0 0 0 1.8477 3.3518 -1.7298 N 0 0 0 0 0 0 1.4880 4.4900 -1.1136 C 0 0 0 0 0 0 2.3086 5.2356 -0.5691 O 0 0 0 0 0 0 0.0302 4.9212 -1.1729 C 0 0 0 0 0 0 -0.2138 6.3224 -1.2651 C 0 0 0 0 0 0 -1.5159 6.8757 -1.2411 C 0 0 0 0 0 0 -2.6080 6.0009 -1.1000 C 0 0 0 0 0 0 -2.3994 4.6136 -1.0004 C 0 0 0 0 0 0 -1.1046 4.0461 -1.0501 C 0 0 0 0 0 0 -1.0425 2.5401 -0.9693 C 0 0 0 0 0 0 -0.2847 1.9125 -1.7423 O 0 0 0 0 0 0 -1.7463 8.3652 -1.3506 C 0 0 0 0 0 0 -0.7676 9.1352 -1.4856 O 0 0 0 0 0 0 4.4776 -0.3179 -2.5552 H 0 0 0 0 0 0 2.2964 0.7997 -2.1642 H 0 0 0 0 0 0 4.3326 4.5863 -1.7598 H 0 0 0 0 0 0 6.4795 3.4838 -2.1218 H 0 0 0 0 0 0 6.8050 -0.2586 -2.5766 H 0 0 0 0 0 0 10.5944 1.8202 -2.4520 H 0 0 0 0 0 0 12.5060 -1.9331 -3.2098 H 0 0 0 0 0 0 10.3070 -2.9409 -3.7668 H 0 0 0 0 0 0 1.0334 2.7405 -1.9219 H 0 0 0 0 0 0 0.6200 7.0059 -1.3461 H 0 0 0 0 0 0 -3.6083 6.4057 -1.0690 H 0 0 0 0 0 0 -3.2493 3.9558 -0.8937 H 0 0 0 0 0 0 7.9172 -2.7407 -4.6707 O 0 5 0 0 0 0 14.0685 -0.1049 -2.5048 O 0 5 0 0 0 0 -1.8218 1.9472 -0.1895 O 0 5 0 0 0 0 -2.9216 8.8041 -1.3074 O 0 5 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 20 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 31 32 2 0 0 0 31 48 1 0 0 0 M CHG 4 45 -1 46 -1 47 -1 48 -1 M END > ZINC02066182 > 148.505 > 0.000140281 > 1 $$$$ ZINC02129155 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.3878 -0.4889 -0.7484 C 0 0 0 0 0 0 3.3696 0.4653 -1.0281 O 0 0 0 0 0 0 2.0938 0.1944 -0.5833 C 0 0 0 0 0 0 1.0723 1.1124 -0.8450 C 0 0 0 0 0 0 -0.2052 0.7852 -0.3731 C 0 0 0 0 0 0 -0.4180 -0.3504 0.3038 N 0 0 0 0 0 0 0.6163 -1.1526 0.5001 C 0 0 0 0 0 0 1.8646 -0.9433 0.0940 N 0 0 0 0 0 0 0.3230 -2.2757 1.1929 O 0 0 0 0 0 0 1.3726 -3.1997 1.4572 C 0 0 0 0 0 0 -1.2250 1.6346 -0.5846 N 0 0 0 0 0 0 -2.9135 1.4849 -0.2562 S 0 0 0 0 0 0 -3.4018 2.8720 -0.2205 O 0 0 0 0 0 0 -3.4407 0.5281 -1.2413 O 0 0 0 0 0 0 -3.0088 0.7938 1.3957 C 0 0 0 0 0 0 -3.3370 -0.5629 1.5750 C 0 0 0 0 0 0 -3.3902 -1.1025 2.8751 C 0 0 0 0 0 0 -3.1142 -0.2924 3.9993 C 0 0 0 0 0 0 -2.8053 1.0780 3.8065 C 0 0 0 0 0 0 -2.7494 1.6177 2.5060 C 0 0 0 0 0 0 -3.1980 -0.9101 5.2764 N 0 0 0 0 0 0 -2.7093 -0.5013 6.4619 C 0 0 0 0 0 0 -2.0525 0.5236 6.6255 O 0 0 0 0 0 0 -2.9634 -1.4109 7.6629 C 0 0 0 0 0 0 -4.4746 -2.4199 7.5462 S 0 0 0 0 0 0 -4.3650 -3.3352 9.1043 C 0 0 0 0 0 0 -5.4638 -4.1831 9.2511 N 0 0 0 0 0 0 -6.1727 -4.2046 8.5376 H 0 0 0 0 0 0 -5.6519 -4.9944 10.3112 C 0 0 0 0 0 0 -6.6409 -5.7195 10.3785 O 0 0 0 0 0 0 -4.6014 -4.9243 11.3274 C 0 0 0 0 0 0 -3.5548 -4.0872 11.1451 C 0 0 0 0 0 0 -3.4396 -3.2829 10.0126 N 0 0 0 0 0 0 -2.5025 -3.9230 12.0185 N 0 0 0 0 0 0 4.1620 -1.4550 -1.2022 H 0 0 0 0 0 0 5.3346 -0.1410 -1.1604 H 0 0 0 0 0 0 4.5215 -0.6236 0.3259 H 0 0 0 0 0 0 1.2835 2.0194 -1.3899 H 0 0 0 0 0 0 0.9770 -4.0456 2.0183 H 0 0 0 0 0 0 1.8044 -3.5860 0.5328 H 0 0 0 0 0 0 2.1624 -2.7434 2.0557 H 0 0 0 0 0 0 -1.0057 2.4670 -1.0997 H 0 0 0 0 0 0 -3.5244 -1.1830 0.7105 H 0 0 0 0 0 0 -3.6311 -2.1487 2.9937 H 0 0 0 0 0 0 -2.6115 1.7379 4.6388 H 0 0 0 0 0 0 -2.5098 2.6595 2.3523 H 0 0 0 0 0 0 -3.6666 -1.8024 5.3017 H 0 0 0 0 0 0 -2.1017 -2.0673 7.7860 H 0 0 0 0 0 0 -3.0220 -0.7962 8.5621 H 0 0 0 0 0 0 -4.6800 -5.5434 12.2087 H 0 0 0 0 0 0 -2.4519 -4.3984 12.9083 H 0 0 0 0 0 0 -1.7740 -3.2475 11.8363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 33 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 51 1 0 0 0 34 52 1 0 0 0 M END > ZINC02129155 > -164.623 > 0.000140873 > 1 $$$$ ZINC02129155 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.3211 -0.8747 -0.8917 C 0 0 0 0 0 0 3.4009 0.1918 -1.0951 O 0 0 0 0 0 0 2.1148 0.0302 -0.6273 C 0 0 0 0 0 0 1.1868 1.0585 -0.8182 C 0 0 0 0 0 0 -0.1062 0.8395 -0.3264 C 0 0 0 0 0 0 -0.4175 -0.2992 0.3049 N 0 0 0 0 0 0 0.5332 -1.2109 0.4352 C 0 0 0 0 0 0 1.7866 -1.1095 0.0043 N 0 0 0 0 0 0 0.1424 -2.3299 1.0848 O 0 0 0 0 0 0 1.0961 -3.3688 1.2750 C 0 0 0 0 0 0 -1.0389 1.7966 -0.4699 N 0 0 0 0 0 0 -2.7322 1.7909 -0.1306 S 0 0 0 0 0 0 -3.0833 3.2142 -0.0087 O 0 0 0 0 0 0 -3.3549 0.9497 -1.1642 O 0 0 0 0 0 0 -2.8856 1.0158 1.4794 C 0 0 0 0 0 0 -3.3301 -0.3154 1.5827 C 0 0 0 0 0 0 -3.4266 -0.9229 2.8500 C 0 0 0 0 0 0 -3.0807 -0.2059 4.0172 C 0 0 0 0 0 0 -2.6549 1.1418 3.9015 C 0 0 0 0 0 0 -2.5543 1.7486 2.6335 C 0 0 0 0 0 0 -3.2125 -0.8906 5.2555 N 0 0 0 0 0 0 -2.7098 -0.5885 6.4665 C 0 0 0 0 0 0 -2.0212 0.3989 6.7099 O 0 0 0 0 0 0 -3.0265 -1.5478 7.6149 C 0 0 0 0 0 0 -3.7320 -3.1499 7.1051 S 0 0 0 0 0 0 -4.0196 -4.0458 8.6690 C 0 0 0 0 0 0 -4.5700 -5.2196 8.7236 N 0 0 0 0 0 0 -3.1478 -2.4480 9.7255 H 0 0 0 0 0 0 -4.7607 -5.8469 9.9612 C 0 0 0 0 0 0 -5.2783 -6.9583 10.0495 O 0 0 0 0 0 0 -4.3164 -5.1221 11.1581 C 0 0 0 0 0 0 -3.7468 -3.9028 11.0548 C 0 0 0 0 0 0 -3.5900 -3.3477 9.7957 N 0 0 0 0 0 0 -3.3404 -3.2518 12.2038 N 0 0 0 0 0 0 3.9850 -1.7885 -1.3840 H 0 0 0 0 0 0 5.2884 -0.6055 -1.3148 H 0 0 0 0 0 0 4.4667 -1.0764 0.1705 H 0 0 0 0 0 0 1.4768 1.9644 -1.3276 H 0 0 0 0 0 0 0.6283 -4.1960 1.8080 H 0 0 0 0 0 0 1.4622 -3.7519 0.3214 H 0 0 0 0 0 0 1.9438 -3.0262 1.8703 H 0 0 0 0 0 0 -0.7471 2.6265 -0.9519 H 0 0 0 0 0 0 -3.5720 -0.8666 0.6856 H 0 0 0 0 0 0 -3.7564 -1.9499 2.9104 H 0 0 0 0 0 0 -2.4023 1.7341 4.7677 H 0 0 0 0 0 0 -2.2252 2.7728 2.5381 H 0 0 0 0 0 0 -3.7079 -1.7701 5.2203 H 0 0 0 0 0 0 -2.1013 -1.7245 8.1641 H 0 0 0 0 0 0 -3.7238 -1.0440 8.2848 H 0 0 0 0 0 0 -4.4578 -5.5922 12.1204 H 0 0 0 0 0 0 -3.4663 -3.6748 13.1145 H 0 0 0 0 0 0 -2.9120 -2.3377 12.2212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 33 1 0 0 0 26 27 2 0 0 0 27 29 1 0 0 0 28 33 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 32 2 0 0 0 32 34 1 0 0 0 32 33 1 0 0 0 34 51 1 0 0 0 34 52 1 0 0 0 M END > ZINC02129155 > -131.181 > 0.000101307 > 1 $$$$ ZINC02129155 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.1408 2.4352 0.8242 C 0 0 0 0 0 0 2.9886 2.4707 -0.0104 O 0 0 0 0 0 0 2.0175 1.5142 0.1919 C 0 0 0 0 0 0 0.8765 1.5211 -0.6161 C 0 0 0 0 0 0 -0.0762 0.5244 -0.3694 C 0 0 0 0 0 0 0.1075 -0.3753 0.6047 N 0 0 0 0 0 0 1.2216 -0.2961 1.3146 C 0 0 0 0 0 0 2.1900 0.6020 1.1634 N 0 0 0 0 0 0 1.3318 -1.2359 2.2797 O 0 0 0 0 0 0 2.4950 -1.2302 3.0993 C 0 0 0 0 0 0 -1.1996 0.4869 -1.1063 N 0 0 0 0 0 0 -2.4840 -0.6663 -1.1597 S 0 0 0 0 0 0 -3.6125 0.0747 -1.7439 O 0 0 0 0 0 0 -1.9388 -1.8561 -1.8314 O 0 0 0 0 0 0 -2.8551 -1.0333 0.5562 C 0 0 0 0 0 0 -2.4192 -2.2420 1.1297 C 0 0 0 0 0 0 -2.6943 -2.5104 2.4849 C 0 0 0 0 0 0 -3.4130 -1.5810 3.2697 C 0 0 0 0 0 0 -3.8505 -0.3685 2.6784 C 0 0 0 0 0 0 -3.5727 -0.0979 1.3235 C 0 0 0 0 0 0 -3.6308 -1.9268 4.6310 N 0 0 0 0 0 0 -4.3979 -1.3446 5.5699 C 0 0 0 0 0 0 -5.0920 -0.3481 5.3861 O 0 0 0 0 0 0 -4.3972 -1.9933 6.9516 C 0 0 0 0 0 0 -3.3011 -3.4429 7.1145 S 0 0 0 0 0 0 -3.5247 -3.8643 8.8283 C 0 0 0 0 0 0 -2.7490 -4.8412 9.2703 N 0 0 0 0 0 0 -2.2762 -6.3833 11.9468 H 0 0 0 0 0 0 -2.8948 -5.1866 10.5535 C 0 0 0 0 0 0 -2.1116 -6.1877 11.0407 O 0 0 0 0 0 0 -3.8223 -4.5467 11.3878 C 0 0 0 0 0 0 -4.5787 -3.5318 10.7946 C 0 0 0 0 0 0 -4.4360 -3.1847 9.5164 N 0 0 0 0 0 0 -5.4918 -2.8502 11.4857 N 0 0 0 0 0 0 4.6835 1.4954 0.7120 H 0 0 0 0 0 0 4.8156 3.2443 0.5465 H 0 0 0 0 0 0 3.8750 2.5687 1.8739 H 0 0 0 0 0 0 0.7618 2.2658 -1.3883 H 0 0 0 0 0 0 2.4329 -2.0443 3.8207 H 0 0 0 0 0 0 3.3993 -1.3782 2.5071 H 0 0 0 0 0 0 2.5834 -0.2969 3.6574 H 0 0 0 0 0 0 -1.2813 1.1855 -1.8214 H 0 0 0 0 0 0 -1.8571 -2.9433 0.5304 H 0 0 0 0 0 0 -2.3414 -3.4369 2.9142 H 0 0 0 0 0 0 -4.3931 0.3760 3.2403 H 0 0 0 0 0 0 -3.9021 0.8243 0.8682 H 0 0 0 0 0 0 -3.1552 -2.7545 4.9632 H 0 0 0 0 0 0 -4.1016 -1.2399 7.6822 H 0 0 0 0 0 0 -5.4189 -2.2890 7.1913 H 0 0 0 0 0 0 -3.9493 -4.8152 12.4247 H 0 0 0 0 0 0 -5.7018 -3.0371 12.4528 H 0 0 0 0 0 0 -6.0311 -2.1338 11.0234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 33 2 0 0 0 26 27 1 0 0 0 27 29 2 0 0 0 28 30 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 32 2 0 0 0 32 34 1 0 0 0 32 33 1 0 0 0 34 51 1 0 0 0 34 52 1 0 0 0 M END > ZINC02129155 > -289.82 > 0.000102369 > 1 $$$$ ZINC02215454 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.3318 -0.8899 1.3638 C 0 0 0 0 0 0 -2.2931 -0.1055 0.7978 O 0 0 0 0 0 0 -1.1458 -0.7375 0.3643 C 0 0 0 0 0 0 -0.9408 -2.1378 0.4472 C 0 0 0 0 0 0 0.2564 -2.7238 -0.0142 C 0 0 0 0 0 0 1.2581 -1.8957 -0.5644 C 0 0 0 0 0 0 1.0650 -0.5052 -0.6516 C 0 0 0 0 0 0 -0.1369 0.0839 -0.1885 C 0 0 0 0 0 0 -0.3940 1.4370 -0.2426 O 0 0 0 0 0 0 0.5997 2.2894 -0.7930 C 0 0 0 0 0 0 0.1305 3.6838 -0.7582 C 0 0 0 0 0 0 -0.2344 4.7824 -0.7329 N 0 0 0 0 0 0 0.4325 -4.1816 0.0883 C 0 0 0 0 0 0 1.5034 -4.7681 -0.3126 N 0 0 0 0 0 0 1.5714 -6.1140 -0.1782 N 0 0 0 0 0 0 2.6347 -6.8449 -0.5485 C 0 0 0 0 0 0 3.6510 -6.3523 -1.0419 O 0 0 0 0 0 0 2.5271 -8.3610 -0.3334 C 0 0 0 0 0 0 3.8301 -9.0180 -0.3415 N 0 0 0 0 0 0 4.7231 -9.2423 -1.3336 C 0 0 0 0 0 0 5.8339 -9.8198 -0.8578 N 0 0 0 0 0 0 5.5210 -9.9503 0.4649 C 0 0 0 0 0 0 4.3211 -9.5048 0.8260 N 0 0 0 0 0 0 6.4482 -10.5758 1.4347 C 0 0 0 0 0 0 7.7304 -11.1764 1.2277 C 0 0 0 0 0 0 8.2178 -11.6158 2.3576 N 0 0 0 0 0 0 7.2402 -11.2975 3.3129 O 0 0 0 0 0 0 6.1473 -10.6520 2.7111 N 0 0 0 0 0 0 8.4457 -11.3326 0.0307 N 0 0 0 0 0 0 4.5485 -8.9137 -2.7665 C 0 0 0 0 0 0 5.5376 -8.7605 -3.7853 C 0 0 0 0 0 0 4.9800 -8.4457 -4.9240 N 0 0 0 0 0 0 3.6075 -8.3839 -4.6399 O 0 0 0 0 0 0 3.3668 -8.6760 -3.2875 N 0 0 0 0 0 0 6.9280 -8.8995 -3.6763 N 0 0 0 0 0 0 -2.9951 -1.4105 2.2612 H 0 0 0 0 0 0 -4.1563 -0.2378 1.6522 H 0 0 0 0 0 0 -3.7208 -1.6142 0.6470 H 0 0 0 0 0 0 -1.6988 -2.7810 0.8657 H 0 0 0 0 0 0 2.1845 -2.3222 -0.9249 H 0 0 0 0 0 0 1.8601 0.0847 -1.0800 H 0 0 0 0 0 0 1.5255 2.2298 -0.2201 H 0 0 0 0 0 0 0.8062 2.0280 -1.8313 H 0 0 0 0 0 0 -0.3832 -4.7633 0.5209 H 0 0 0 0 0 0 0.7644 -6.5617 0.2278 H 0 0 0 0 0 0 2.0382 -8.5560 0.6220 H 0 0 0 0 0 0 1.8965 -8.8020 -1.1045 H 0 0 0 0 0 0 8.0131 -11.0955 -0.8521 H 0 0 0 0 0 0 9.2937 -11.8781 0.0105 H 0 0 0 0 0 0 7.3377 -8.9585 -2.7545 H 0 0 0 0 0 0 7.5134 -8.5549 -4.4215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 3 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 34 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 35 50 1 0 0 0 35 51 1 0 0 0 M END > ZINC02215454 > 89.4505 > 0.000106153 > 1 $$$$ ZINC02215469 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -8.7800 -7.9770 -10.8608 C 0 0 0 0 0 0 -8.0540 -7.3648 -9.6618 C 0 0 0 0 0 0 -8.8991 -7.4755 -8.5267 O 0 0 0 0 0 0 -8.4517 -6.9861 -7.3169 C 0 0 0 0 0 0 -7.1871 -6.3738 -7.1374 C 0 0 0 0 0 0 -6.7960 -5.8969 -5.8735 C 0 0 0 0 0 0 -7.6595 -6.0220 -4.7644 C 0 0 0 0 0 0 -8.9192 -6.6314 -4.9415 C 0 0 0 0 0 0 -9.3235 -7.1155 -6.2113 C 0 0 0 0 0 0 -10.5420 -7.7198 -6.4452 O 0 0 0 0 0 0 -11.4498 -7.8664 -5.3643 C 0 0 0 0 0 0 -7.2766 -5.5326 -3.4301 C 0 0 0 0 0 0 -6.1443 -4.9659 -3.2099 N 0 0 0 0 0 0 -5.8849 -4.5514 -1.9469 N 0 0 0 0 0 0 -4.7472 -3.9383 -1.5840 C 0 0 0 0 0 0 -3.8332 -3.6922 -2.3735 O 0 0 0 0 0 0 -4.6245 -3.5522 -0.1034 C 0 0 0 0 0 0 -3.6063 -2.5314 0.1225 N 0 0 0 0 0 0 -2.2559 -2.5683 0.0400 C 0 0 0 0 0 0 -1.7284 -1.3568 0.2586 N 0 0 0 0 0 0 -2.8499 -0.6190 0.5086 C 0 0 0 0 0 0 -4.0035 -1.2790 0.4614 N 0 0 0 0 0 0 -2.7854 0.8221 0.8409 C 0 0 0 0 0 0 -1.6515 1.6780 1.0122 C 0 0 0 0 0 0 -2.0348 2.8920 1.3069 N 0 0 0 0 0 0 -3.4365 2.8257 1.3280 O 0 0 0 0 0 0 -3.8781 1.5246 1.0363 N 0 0 0 0 0 0 -0.2880 1.3624 0.9120 N 0 0 0 0 0 0 -1.4236 -3.7576 -0.2502 C 0 0 0 0 0 0 -0.0786 -3.8249 -0.7260 C 0 0 0 0 0 0 0.2941 -5.0677 -0.8771 N 0 0 0 0 0 0 -0.8288 -5.8211 -0.5031 O 0 0 0 0 0 0 -1.8861 -4.9797 -0.1206 N 0 0 0 0 0 0 0.7930 -2.7685 -1.0238 N 0 0 0 0 0 0 -8.1692 -7.9161 -11.7614 H 0 0 0 0 0 0 -9.0110 -9.0271 -10.6807 H 0 0 0 0 0 0 -9.7183 -7.4569 -11.0542 H 0 0 0 0 0 0 -7.8261 -6.3178 -9.8671 H 0 0 0 0 0 0 -7.1156 -7.8950 -9.4919 H 0 0 0 0 0 0 -6.4938 -6.2563 -7.9554 H 0 0 0 0 0 0 -5.8251 -5.4335 -5.7632 H 0 0 0 0 0 0 -9.5700 -6.7210 -4.0861 H 0 0 0 0 0 0 -11.0298 -8.4873 -4.5720 H 0 0 0 0 0 0 -11.7406 -6.8987 -4.9535 H 0 0 0 0 0 0 -12.3551 -8.3573 -5.7214 H 0 0 0 0 0 0 -7.9914 -5.6650 -2.6163 H 0 0 0 0 0 0 -6.6073 -4.7249 -1.2655 H 0 0 0 0 0 0 -4.3897 -4.4335 0.4923 H 0 0 0 0 0 0 -5.5854 -3.1786 0.2529 H 0 0 0 0 0 0 0.0019 0.4005 0.7957 H 0 0 0 0 0 0 0.4135 2.0408 1.1663 H 0 0 0 0 0 0 0.4152 -1.8329 -1.0795 H 0 0 0 0 0 0 1.6274 -2.9616 -1.5560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 33 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC02215469 > 83.5001 > 9.47415e-05 > 1 $$$$ ZINC02220209 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.4287 2.4545 0.1847 C 0 0 0 0 0 0 0.0353 2.6989 1.5274 O 0 0 0 0 0 0 0.2516 1.7077 2.4591 C 0 0 0 0 0 0 0.8329 0.4534 2.1696 C 0 0 0 0 0 0 1.0104 -0.4983 3.1896 C 0 0 0 0 0 0 0.6177 -0.2265 4.5249 C 0 0 0 0 0 0 0.0372 1.0400 4.8215 C 0 0 0 0 0 0 -0.1391 1.9805 3.7819 C 0 0 0 0 0 0 -0.4110 1.4611 6.1678 C 0 0 0 0 0 0 -0.1269 0.8341 7.2534 N 0 0 0 0 0 0 -0.6123 1.3376 8.4134 N 0 0 0 0 0 0 -0.3757 0.7978 9.6194 C 0 0 0 0 0 0 0.3228 -0.2034 9.7890 O 0 0 0 0 0 0 -1.0360 1.4973 10.8158 C 0 0 0 0 0 0 -0.4066 1.1431 12.0840 N 0 0 0 0 0 0 -0.3819 -0.0125 12.7879 C 0 0 0 0 0 0 0.4001 0.1006 13.8693 N 0 0 0 0 0 0 0.7997 1.4028 13.7737 C 0 0 0 0 0 0 0.3271 2.0824 12.7330 N 0 0 0 0 0 0 1.6830 2.0297 14.7828 C 0 0 0 0 0 0 2.2283 1.4908 15.9910 C 0 0 0 0 0 0 2.9609 2.3844 16.6011 N 0 0 0 0 0 0 2.8919 3.5201 15.7794 O 0 0 0 0 0 0 2.0879 3.2728 14.6544 N 0 0 0 0 0 0 2.0578 0.2102 16.5384 N 0 0 0 0 0 0 -1.1010 -1.2623 12.4536 C 0 0 0 0 0 0 -0.8350 -2.5990 12.8802 C 0 0 0 0 0 0 -1.6885 -3.4309 12.3454 N 0 0 0 0 0 0 -2.5166 -2.6243 11.5502 O 0 0 0 0 0 0 -2.1259 -1.2780 11.6330 N 0 0 0 0 0 0 0.1746 -3.0537 13.7397 N 0 0 0 0 0 0 0.7624 -1.1562 5.5350 O 0 0 0 0 0 0 1.4641 -2.3624 5.2759 C 0 0 0 0 0 0 -0.1093 1.6061 -0.2404 H 0 0 0 0 0 0 1.5024 2.2769 0.1096 H 0 0 0 0 0 0 0.1967 3.3291 -0.4230 H 0 0 0 0 0 0 1.1491 0.1925 1.1714 H 0 0 0 0 0 0 1.4502 -1.4437 2.9136 H 0 0 0 0 0 0 -0.5791 2.9444 3.9921 H 0 0 0 0 0 0 -1.0108 2.3710 6.2216 H 0 0 0 0 0 0 -1.1832 2.1638 8.3306 H 0 0 0 0 0 0 -0.9759 2.5779 10.6800 H 0 0 0 0 0 0 -2.0946 1.2435 10.8558 H 0 0 0 0 0 0 1.4021 -0.4360 16.1193 H 0 0 0 0 0 0 2.4120 -0.0044 17.4579 H 0 0 0 0 0 0 0.9272 -2.4204 13.9711 H 0 0 0 0 0 0 0.3802 -4.0405 13.7638 H 0 0 0 0 0 0 1.5445 -2.9327 6.2014 H 0 0 0 0 0 0 0.9352 -2.9838 4.5523 H 0 0 0 0 0 0 2.4768 -2.1685 4.9202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 32 33 1 0 0 0 33 48 1 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 M END > ZINC02220209 > 89.7073 > 0.000121309 > 1 $$$$ ZINC02241210 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.7344 -1.4919 -2.0754 C 0 0 0 0 0 0 1.7848 -0.4863 -0.9399 C 0 0 0 0 0 0 2.9496 0.2828 -0.7339 C 0 0 0 0 0 0 3.0245 1.2250 0.3116 C 0 0 0 0 0 0 1.9050 1.3927 1.1633 C 0 0 0 0 0 0 0.7403 0.6274 0.9624 C 0 0 0 0 0 0 0.6751 -0.3105 -0.0844 C 0 0 0 0 0 0 -0.7700 -1.2317 -0.3012 Cl 0 0 0 0 0 0 4.2036 1.9260 0.4308 O 0 0 0 0 0 0 4.3104 2.9055 1.4611 C 0 0 0 0 0 0 5.6721 3.5849 1.4427 C 0 0 0 0 0 0 6.0144 4.5121 2.3538 C 0 0 0 0 0 0 6.5097 3.1496 0.4294 N 0 0 0 0 0 0 7.8455 3.5667 0.2985 N 0 0 0 0 0 0 8.7289 2.7045 -0.3390 C 0 0 0 0 0 0 8.4013 1.4569 -0.5471 N 0 0 0 0 0 0 9.5215 0.9657 -1.2020 C 0 0 0 0 0 0 9.8768 -0.2981 -1.7260 C 0 0 0 0 0 0 11.0805 -0.4477 -2.3151 N 0 0 0 0 0 0 11.9112 0.5988 -2.3889 C 0 0 0 0 0 0 11.7217 1.8452 -1.9433 N 0 0 0 0 0 0 10.5007 1.9863 -1.3538 C 0 0 0 0 0 0 9.9672 3.1140 -0.7718 N 0 0 0 0 0 0 10.6732 4.4212 -0.6311 C 0 0 2 0 0 0 11.3576 4.4766 -1.4801 H 0 0 0 0 0 0 11.3690 4.4753 0.7403 C 0 0 2 0 0 0 11.3410 3.5108 1.2508 H 0 0 0 0 0 0 10.5795 5.5468 1.4875 C 0 0 2 0 0 0 9.7615 5.0767 2.0376 H 0 0 0 0 0 0 10.0227 6.4073 0.3441 C 0 0 1 0 0 0 10.8041 7.0717 -0.0319 H 0 0 0 0 0 0 9.7136 5.4395 -0.6509 O 0 0 0 0 0 0 8.7463 7.1881 0.7031 C 0 0 0 0 0 0 8.5306 8.2113 -0.2463 O 0 0 0 0 0 0 11.4396 6.2672 2.3736 O 0 0 0 0 0 0 12.7041 4.9259 0.6599 O 0 0 0 0 0 0 9.0727 -1.3619 -1.6607 N 0 0 0 0 0 0 0.9245 -1.2464 -2.7628 H 0 0 0 0 0 0 2.6659 -1.5053 -2.6415 H 0 0 0 0 0 0 1.5610 -2.4952 -1.6852 H 0 0 0 0 0 0 3.8031 0.1556 -1.3835 H 0 0 0 0 0 0 1.9120 2.0997 1.9782 H 0 0 0 0 0 0 -0.1104 0.7587 1.6146 H 0 0 0 0 0 0 3.5417 3.6698 1.3356 H 0 0 0 0 0 0 4.1737 2.4378 2.4376 H 0 0 0 0 0 0 6.9847 4.9812 2.3524 H 0 0 0 0 0 0 5.3204 4.8110 3.1257 H 0 0 0 0 0 0 6.2181 2.3412 -0.1177 H 0 0 0 0 0 0 8.0071 4.5332 0.0438 H 0 0 0 0 0 0 12.8616 0.4108 -2.8701 H 0 0 0 0 0 0 7.8795 6.5283 0.7506 H 0 0 0 0 0 0 8.8511 7.6572 1.6819 H 0 0 0 0 0 0 7.6650 8.5741 -0.1277 H 0 0 0 0 0 0 10.9427 6.9444 2.8106 H 0 0 0 0 0 0 12.7576 5.5454 1.3870 H 0 0 0 0 0 0 8.1796 -1.2624 -1.2011 H 0 0 0 0 0 0 9.3805 -2.2401 -2.0450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 36 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 35 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 36 55 1 0 0 0 37 56 1 0 0 0 37 57 1 0 0 0 M END > ZINC02241210 > 24_S_32_23_26_25 > 26_S_36_24_28_27 > 28_S_35_26_30_29 > 30_S_32_28_33_31 > -0.748831 > 9.93723e-05 > 1 > 24_S_32_23_26_25 > 26_S_36_24_28_27 > 28_S_35_26_30_29 > 30_S_32_28_33_31 $$$$ ZINC02303084 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.5669 6.5352 -0.3527 C 0 0 0 0 0 0 7.8168 7.1959 -0.3137 C 0 0 0 0 0 0 8.9003 6.6448 0.4131 C 0 0 0 0 0 0 8.7072 5.4223 1.0920 C 0 0 0 0 0 0 7.4625 4.7643 1.0532 C 0 0 0 0 0 0 6.3776 5.3113 0.3346 C 0 0 0 0 0 0 5.0836 4.5405 0.2567 C 0 0 0 0 0 0 5.1141 3.3111 0.2849 O 0 0 0 0 0 0 3.9661 5.2862 0.2035 N 0 0 0 0 0 0 2.6043 4.8721 0.1334 C 0 0 0 0 0 0 1.6837 5.7961 -0.4027 C 0 0 0 0 0 0 0.3066 5.4973 -0.4854 C 0 0 0 0 0 0 -0.1489 4.2457 -0.0030 C 0 0 0 0 0 0 0.7518 3.3051 0.5581 C 0 0 0 0 0 0 2.1286 3.6288 0.6178 C 0 0 0 0 0 0 0.2586 1.9823 1.0962 C 0 0 0 0 0 0 1.0764 1.1998 1.6358 O 0 0 0 0 0 0 -0.6445 6.5098 -1.0755 C 0 0 0 0 0 0 -0.1817 7.6037 -1.4795 O 0 0 0 0 0 0 10.2678 7.2808 0.4183 C 0 0 0 0 0 0 11.2643 6.5621 0.4765 O 0 0 0 0 0 0 10.2826 8.6252 0.4004 N 0 0 0 0 0 0 11.3930 9.5184 0.4075 C 0 0 0 0 0 0 12.6646 9.1974 0.9433 C 0 0 0 0 0 0 13.7085 10.1533 0.9581 C 0 0 0 0 0 0 13.4644 11.4420 0.4192 C 0 0 0 0 0 0 12.1976 11.7842 -0.1144 C 0 0 0 0 0 0 11.1729 10.8134 -0.1056 C 0 0 0 0 0 0 11.9239 13.1557 -0.6817 C 0 0 0 0 0 0 10.7795 13.4009 -1.1336 O 0 0 0 0 0 0 15.0529 9.8006 1.5505 C 0 0 0 0 0 0 15.2142 8.6699 2.0680 O 0 0 0 0 0 0 5.7671 6.9599 -0.9425 H 0 0 0 0 0 0 7.9443 8.1108 -0.8746 H 0 0 0 0 0 0 9.5308 4.9761 1.6324 H 0 0 0 0 0 0 7.3417 3.8190 1.5642 H 0 0 0 0 0 0 4.1124 6.2789 0.1508 H 0 0 0 0 0 0 2.0176 6.7557 -0.7688 H 0 0 0 0 0 0 -1.2022 4.0080 -0.0555 H 0 0 0 0 0 0 2.7982 2.9043 1.0574 H 0 0 0 0 0 0 9.3832 9.0650 0.3154 H 0 0 0 0 0 0 12.8659 8.2244 1.3667 H 0 0 0 0 0 0 14.2553 12.1791 0.4234 H 0 0 0 0 0 0 10.2101 11.0882 -0.5104 H 0 0 0 0 0 0 -0.9557 1.6874 1.0038 O 0 5 0 0 0 0 -1.8668 6.2492 -1.1527 O 0 5 0 0 0 0 12.8298 14.0201 -0.6933 O 0 5 0 0 0 0 15.9833 10.6394 1.5241 O 0 5 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 20 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 44 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 31 32 2 0 0 0 31 48 1 0 0 0 M CHG 4 45 -1 46 -1 47 -1 48 -1 M END > ZINC02303084 > 164.851 > 0.00012971 > 1 $$$$ ZINC02326671 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.3086 -0.6541 -0.4396 C 0 0 0 0 0 0 0.0638 0.0028 -0.5024 C 0 0 0 0 0 0 -0.0319 1.3930 -0.2576 C 0 0 0 0 0 0 1.1466 2.1117 0.0517 C 0 0 0 0 0 0 2.3925 1.4566 0.1150 C 0 0 0 0 0 0 2.4763 0.0708 -0.1273 C 0 0 0 0 0 0 3.8184 -0.6336 -0.0737 C 0 0 0 0 0 0 4.5641 -0.6071 -1.7288 S 0 0 0 0 0 0 5.9674 -1.6381 -1.4381 C 0 0 0 0 0 0 6.4012 -1.8908 -0.2362 N 0 0 0 0 0 0 7.5088 -2.7052 -0.4328 C 0 0 0 0 0 0 8.4058 -3.3108 0.5111 C 0 0 0 0 0 0 8.3969 -3.2513 1.7386 O 0 0 0 0 0 0 9.4068 -4.0587 -0.1082 N 0 0 0 0 0 0 10.0428 -4.4859 0.5433 H 0 0 0 0 0 0 9.5298 -4.2073 -1.4821 C 0 0 0 0 0 0 8.7077 -3.6574 -2.3512 N 0 0 0 0 0 0 7.7084 -2.9125 -1.7814 C 0 0 0 0 0 0 6.7111 -2.2215 -2.4404 N 0 0 0 0 0 0 6.5338 -2.1624 -3.9237 C 0 0 2 0 0 0 7.2127 -2.9048 -4.3470 H 0 0 0 0 0 0 6.7781 -0.7369 -4.4518 C 0 0 2 0 0 0 7.0093 -0.0393 -3.6454 H 0 0 0 0 0 0 5.4580 -0.3862 -5.1459 C 0 0 2 0 0 0 4.8606 0.2472 -4.4882 H 0 0 0 0 0 0 4.7720 -1.7492 -5.3317 C 0 0 1 0 0 0 5.1396 -2.2271 -6.2425 H 0 0 0 0 0 0 5.2127 -2.4933 -4.2066 O 0 0 0 0 0 0 3.2355 -1.6838 -5.3033 C 0 0 0 0 0 0 2.6924 -2.8360 -5.9164 O 0 0 0 0 0 0 5.7003 0.2861 -6.3860 O 0 0 0 0 0 0 7.7865 -0.6842 -5.4385 O 0 0 0 0 0 0 10.5325 -4.9452 -1.9604 N 0 0 0 0 0 0 -1.3373 2.0815 -0.3282 N 0 3 0 0 0 0 -2.3281 1.4168 -0.6155 O 0 0 0 0 0 0 -1.3701 3.2870 -0.1014 O 0 5 0 0 0 0 1.3654 -1.7158 -0.6344 H 0 0 0 0 0 0 -0.8238 -0.5655 -0.7413 H 0 0 0 0 0 0 1.0971 3.1747 0.2403 H 0 0 0 0 0 0 3.2844 2.0218 0.3466 H 0 0 0 0 0 0 4.4795 -0.1428 0.6421 H 0 0 0 0 0 0 3.6873 -1.6647 0.2578 H 0 0 0 0 0 0 2.8702 -1.5841 -4.2798 H 0 0 0 0 0 0 2.8814 -0.8143 -5.8581 H 0 0 0 0 0 0 1.7743 -2.8997 -5.6986 H 0 0 0 0 0 0 4.8713 0.4515 -6.8137 H 0 0 0 0 0 0 7.3450 -0.2145 -6.1483 H 0 0 0 0 0 0 10.6058 -5.0276 -2.9649 H 0 0 0 0 0 0 11.2107 -5.4026 -1.3726 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 33 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 28 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 32 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 31 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 31 46 1 0 0 0 32 47 1 0 0 0 33 48 1 0 0 0 33 49 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC02326671 > 20_S_28_19_22_21 > 22_S_32_20_24_23 > 24_S_31_22_26_25 > 26_S_28_24_29_27 > 2.6413 > 9.022e-05 > 1 > 20_S_28_19_22_21 > 22_S_32_20_24_23 > 24_S_31_22_26_25 > 26_S_28_24_29_27 $$$$ ZINC02357855 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.0274 -8.2184 0.8755 C 0 0 0 0 0 0 -1.8930 -8.3008 -0.2286 C 0 0 0 0 0 0 -1.8819 -7.2858 -1.2036 C 0 0 0 0 0 0 -1.0130 -6.1762 -1.0918 C 0 0 0 0 0 0 -0.1265 -6.1050 0.0213 C 0 0 0 0 0 0 -0.1493 -7.1261 0.9973 C 0 0 0 0 0 0 0.8634 -4.9645 0.2123 C 0 0 0 0 0 0 0.1507 -3.7489 1.3559 S 0 0 0 0 0 0 1.0675 -2.3439 0.8275 C 0 0 0 0 0 0 2.3538 -2.4076 0.6386 N 0 0 0 0 0 0 2.7041 -1.1204 0.2503 C 0 0 0 0 0 0 3.9801 -0.5624 -0.1006 C 0 0 0 0 0 0 5.0806 -1.1076 -0.1446 O 0 0 0 0 0 0 3.8988 0.7906 -0.4288 N 0 0 0 0 0 0 4.7874 1.1924 -0.6745 H 0 0 0 0 0 0 2.7212 1.5241 -0.4211 C 0 0 0 0 0 0 1.5483 1.0168 -0.1041 N 0 0 0 0 0 0 1.5859 -0.3127 0.2258 C 0 0 0 0 0 0 0.5171 -1.1035 0.5969 N 0 0 0 0 0 0 -0.9043 -0.6528 0.6955 C 0 0 2 0 0 0 -0.9510 0.3238 0.2105 H 0 0 0 0 0 0 -1.3773 -0.6347 2.1604 C 0 0 2 0 0 0 -0.5881 -0.9524 2.8437 H 0 0 0 0 0 0 -2.5614 -1.6066 2.1668 C 0 0 2 0 0 0 -2.2340 -2.5674 2.5672 H 0 0 0 0 0 0 -2.9251 -1.7483 0.6802 C 0 0 1 0 0 0 -3.6038 -0.9482 0.3775 H 0 0 0 0 0 0 -1.6873 -1.5769 0.0104 O 0 0 0 0 0 0 -3.4747 -3.1326 0.3080 C 0 0 0 0 0 0 -3.8449 -3.1245 -1.0522 O 0 0 0 0 0 0 -3.6398 -1.0906 2.9532 O 0 0 0 0 0 0 -1.8800 0.6238 2.5563 O 0 0 0 0 0 0 2.7678 2.8156 -0.7509 N 0 0 0 0 0 0 -1.0612 -5.1412 -2.1437 N 0 3 0 0 0 0 -1.0405 -3.9603 -1.8140 O 0 0 0 0 0 0 -1.1552 -5.5214 -3.3055 O 0 5 0 0 0 0 -1.0337 -8.9944 1.6281 H 0 0 0 0 0 0 -2.5666 -9.1402 -0.3282 H 0 0 0 0 0 0 -2.5527 -7.3509 -2.0487 H 0 0 0 0 0 0 0.5143 -7.0721 1.8490 H 0 0 0 0 0 0 1.1315 -4.4992 -0.7360 H 0 0 0 0 0 0 1.7970 -5.3387 0.6342 H 0 0 0 0 0 0 -2.7366 -3.9153 0.4875 H 0 0 0 0 0 0 -4.3545 -3.3695 0.9068 H 0 0 0 0 0 0 -3.0648 -2.9015 -1.5489 H 0 0 0 0 0 0 -4.3507 -1.7172 2.9491 H 0 0 0 0 0 0 -2.7336 0.3899 2.9251 H 0 0 0 0 0 0 1.8980 3.3295 -0.7258 H 0 0 0 0 0 0 3.6187 3.2891 -1.0085 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 33 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 28 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 32 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 31 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 31 46 1 0 0 0 32 47 1 0 0 0 33 48 1 0 0 0 33 49 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC02357855 > 20_S_28_19_22_21 > 22_S_32_20_24_23 > 24_S_31_22_26_25 > 26_S_28_24_29_27 > 0.763724 > 9.45396e-05 > 1 > 20_S_28_19_22_21 > 22_S_32_20_24_23 > 24_S_31_22_26_25 > 26_S_28_24_29_27 $$$$ ZINC02441083 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -10.8588 2.2002 0.5632 C 0 0 0 0 0 0 -10.5240 0.9061 1.3122 C 0 0 0 0 0 0 -9.1421 0.3896 0.9621 C 0 0 0 0 0 0 -8.0213 0.7983 1.7113 C 0 0 0 0 0 0 -6.7388 0.3203 1.3811 C 0 0 0 0 0 0 -6.5537 -0.5678 0.3030 C 0 0 0 0 0 0 -7.6846 -0.9737 -0.4489 C 0 0 0 0 0 0 -8.9683 -0.4962 -0.1200 C 0 0 0 0 0 0 -5.2640 -0.9823 0.0538 O 0 0 0 0 0 0 -5.0410 -1.8954 -1.0176 C 0 0 0 0 0 0 -3.5665 -2.2492 -1.1485 C 0 0 0 0 0 0 -3.1146 -3.0565 -2.1237 C 0 0 0 0 0 0 -2.7544 -1.6553 -0.1968 N 0 0 0 0 0 0 -1.3528 -1.7609 -0.2026 N 0 0 0 0 0 0 -0.6270 -0.7324 0.3850 C 0 0 0 0 0 0 -1.2053 0.4017 0.6789 N 0 0 0 0 0 0 -0.1640 1.1231 1.2446 C 0 0 0 0 0 0 -0.0523 2.4229 1.7885 C 0 0 0 0 0 0 1.1407 2.8332 2.2649 N 0 0 0 0 0 0 2.1903 2.0048 2.2107 C 0 0 0 0 0 0 2.2435 0.7583 1.7299 N 0 0 0 0 0 0 1.0316 0.3524 1.2553 C 0 0 0 0 0 0 0.7101 -0.8551 0.6777 N 0 0 0 0 0 0 1.6750 -1.9615 0.4104 C 0 0 2 0 0 0 2.4426 -1.8727 1.1819 H 0 0 0 0 0 0 2.2107 -1.8289 -1.0260 C 0 0 2 0 0 0 1.9117 -0.8860 -1.4878 H 0 0 0 0 0 0 1.6043 -3.0366 -1.7352 C 0 0 2 0 0 0 0.6462 -2.7544 -2.1767 H 0 0 0 0 0 0 1.3850 -4.0245 -0.5802 C 0 0 1 0 0 0 2.3322 -4.5014 -0.3180 H 0 0 0 0 0 0 0.9799 -3.1738 0.4849 O 0 0 0 0 0 0 0.2839 -5.0677 -0.8399 C 0 0 0 0 0 0 0.4130 -6.1354 0.0757 O 0 0 0 0 0 0 2.5012 -3.5240 -2.7363 O 0 0 0 0 0 0 3.6135 -1.9653 -1.1026 O 0 0 0 0 0 0 -1.0798 3.2733 1.8498 N 0 0 0 0 0 0 -10.8335 2.0473 -0.5161 H 0 0 0 0 0 0 -11.8544 2.5574 0.8267 H 0 0 0 0 0 0 -10.1461 2.9893 0.8050 H 0 0 0 0 0 0 -11.2646 0.1394 1.0808 H 0 0 0 0 0 0 -10.5843 1.0726 2.3886 H 0 0 0 0 0 0 -8.1390 1.4806 2.5405 H 0 0 0 0 0 0 -5.8847 0.6377 1.9609 H 0 0 0 0 0 0 -7.5960 -1.6499 -1.2848 H 0 0 0 0 0 0 -9.8204 -0.8117 -0.7043 H 0 0 0 0 0 0 -5.3731 -1.4551 -1.9593 H 0 0 0 0 0 0 -5.6034 -2.8157 -0.8515 H 0 0 0 0 0 0 -3.7953 -3.4894 -2.8420 H 0 0 0 0 0 0 -2.0685 -3.2937 -2.2280 H 0 0 0 0 0 0 -3.1671 -0.9450 0.4060 H 0 0 0 0 0 0 -0.9550 -2.6700 -0.0026 H 0 0 0 0 0 0 3.1180 2.3963 2.6061 H 0 0 0 0 0 0 -0.7085 -4.6226 -0.7630 H 0 0 0 0 0 0 0.3787 -5.4773 -1.8461 H 0 0 0 0 0 0 -0.3615 -6.6774 0.0388 H 0 0 0 0 0 0 2.1232 -4.2870 -3.1502 H 0 0 0 0 0 0 3.7241 -2.5415 -1.8581 H 0 0 0 0 0 0 -0.9429 4.1894 2.2441 H 0 0 0 0 0 0 -1.9710 2.9781 1.4788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 36 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 35 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 M END > ZINC02441083 > 24_S_32_23_26_25 > 26_S_36_24_28_27 > 28_S_35_26_30_29 > 30_S_32_28_33_31 > -0.389201 > 0.00010102 > 1 > 24_S_32_23_26_25 > 26_S_36_24_28_27 > 28_S_35_26_30_29 > 30_S_32_28_33_31 $$$$ ZINC02447317 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 5.9115 11.2182 -1.3748 C 0 0 0 0 0 0 5.1099 10.0550 -1.2434 O 0 0 0 0 0 0 5.6767 8.9165 -0.7065 C 0 0 0 0 0 0 7.0265 8.8421 -0.2850 C 0 0 0 0 0 0 7.5396 7.6498 0.2532 C 0 0 0 0 0 0 6.7127 6.5199 0.3763 C 0 0 0 0 0 0 5.3626 6.5627 -0.0349 C 0 0 0 0 0 0 4.8486 7.7754 -0.5796 C 0 0 0 0 0 0 3.5493 7.8833 -0.9972 O 0 0 0 0 0 0 4.5757 5.3213 0.1349 C 0 0 0 0 0 0 3.3343 5.2211 -0.1835 N 0 0 0 0 0 0 2.7330 4.0238 0.0210 N 0 0 0 0 0 0 1.4491 3.7559 -0.2520 C 0 0 0 0 0 0 0.6644 4.5819 -0.7176 O 0 0 0 0 0 0 1.0705 2.3497 0.0833 C 0 0 0 0 0 0 -0.1897 1.8385 0.2590 C 0 0 0 0 0 0 0.0382 0.4934 0.5237 N 0 0 0 0 0 0 1.3655 0.2179 0.5240 N 0 0 0 0 0 0 1.9967 1.3149 0.2567 N 0 0 0 0 0 0 -0.8930 -0.5431 0.7832 C 0 0 0 0 0 0 -0.7965 -1.8511 0.2134 C 0 0 0 0 0 0 -1.7760 -2.6057 0.6344 N 0 0 0 0 0 0 -2.5199 -1.7763 1.4883 O 0 0 0 0 0 0 -1.9467 -0.4962 1.5626 N 0 0 0 0 0 0 0.1582 -2.3445 -0.6893 N 0 0 0 0 0 0 -1.5403 2.4776 0.1981 C 0 0 0 0 0 0 -2.0895 2.6427 1.5299 N 0 0 0 0 0 0 -3.3205 3.0630 1.8858 C 0 0 0 0 0 0 -4.1014 3.7874 0.9560 C 0 0 0 0 0 0 -5.3838 4.2515 1.2981 C 0 0 0 0 0 0 -5.9023 3.9993 2.5788 C 0 0 0 0 0 0 -5.1399 3.2713 3.5107 C 0 0 0 0 0 0 -3.8535 2.7793 3.1801 C 0 0 0 0 0 0 -3.0937 1.9876 4.2196 C 0 0 0 0 0 0 -1.8743 2.0532 4.3493 O 0 0 0 0 0 0 -3.8129 1.1496 4.9590 N 0 0 0 0 0 0 6.2729 11.5652 -0.4060 H 0 0 0 0 0 0 6.7591 11.0455 -2.0392 H 0 0 0 0 0 0 5.3119 12.0186 -1.8081 H 0 0 0 0 0 0 7.6901 9.6889 -0.3646 H 0 0 0 0 0 0 8.5709 7.6031 0.5722 H 0 0 0 0 0 0 7.1295 5.6143 0.7932 H 0 0 0 0 0 0 3.0638 7.0773 -0.8605 H 0 0 0 0 0 0 5.0935 4.4568 0.5542 H 0 0 0 0 0 0 3.2903 3.2677 0.3940 H 0 0 0 0 0 0 0.9087 -1.7670 -1.0399 H 0 0 0 0 0 0 0.0931 -3.2900 -1.0345 H 0 0 0 0 0 0 -1.4881 3.4493 -0.2928 H 0 0 0 0 0 0 -2.2185 1.8652 -0.3978 H 0 0 0 0 0 0 -1.5249 2.2990 2.3031 H 0 0 0 0 0 0 -3.7198 4.0128 -0.0284 H 0 0 0 0 0 0 -5.9622 4.8126 0.5788 H 0 0 0 0 0 0 -6.8817 4.3689 2.8475 H 0 0 0 0 0 0 -5.5506 3.1024 4.4949 H 0 0 0 0 0 0 -4.7964 1.0460 4.7768 H 0 0 0 0 0 0 -3.3272 0.5766 5.6286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 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 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 24 2 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 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 55 1 0 0 0 36 56 1 0 0 0 M END > ZINC02447317 > 35.6939 > 8.13653e-05 > 1 $$$$ ZINC02448546 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.9690 2.4759 1.1600 C 0 0 0 0 0 0 -1.6663 1.7763 0.9664 C 0 0 0 0 0 0 -1.4360 0.4267 0.8880 C 0 0 0 0 0 0 -0.0597 0.1031 0.6985 C 0 0 0 0 0 0 0.7484 1.2091 0.6339 C 0 0 0 0 0 0 -0.1816 2.6792 0.8071 S 0 0 0 0 0 0 2.1783 1.2444 0.4503 C 0 0 0 0 0 0 2.8544 2.3354 0.4033 N 0 0 0 0 0 0 4.1934 2.2211 0.2255 N 0 0 0 0 0 0 5.0544 3.2455 0.1640 C 0 0 0 0 0 0 4.7257 4.4273 0.2653 O 0 0 0 0 0 0 6.4658 2.7962 -0.0434 C 0 0 0 0 0 0 7.5729 3.5756 -0.2655 C 0 0 0 0 0 0 8.6069 2.6509 -0.3481 N 0 0 0 0 0 0 8.1442 1.3849 -0.2161 N 0 0 0 0 0 0 6.8642 1.4533 -0.0373 N 0 0 0 0 0 0 9.9918 2.8758 -0.5337 C 0 0 0 0 0 0 10.7787 2.1852 -1.5049 C 0 0 0 0 0 0 12.0213 2.5863 -1.4526 N 0 0 0 0 0 0 12.0373 3.5538 -0.4343 O 0 0 0 0 0 0 10.7580 3.7117 0.1256 N 0 0 0 0 0 0 10.3644 1.2209 -2.4356 N 0 0 0 0 0 0 7.7477 5.0581 -0.3942 C 0 0 0 0 0 0 8.4956 5.3976 -1.5927 N 0 0 0 0 0 0 9.1277 6.5516 -1.8855 C 0 0 0 0 0 0 8.7336 7.7412 -1.2318 C 0 0 0 0 0 0 9.3579 8.9658 -1.5277 C 0 0 0 0 0 0 10.3850 9.0162 -2.4847 C 0 0 0 0 0 0 10.7962 7.8366 -3.1324 C 0 0 0 0 0 0 10.1939 6.5899 -2.8345 C 0 0 0 0 0 0 10.7043 5.3523 -3.5357 C 0 0 0 0 0 0 9.9748 4.4146 -3.8513 O 0 0 0 0 0 0 12.0183 5.2857 -3.7203 N 0 0 0 0 0 0 -3.1779 3.1411 0.3219 H 0 0 0 0 0 0 -3.7923 1.7657 1.2395 H 0 0 0 0 0 0 -2.9530 3.0761 2.0700 H 0 0 0 0 0 0 -2.2000 -0.3342 0.9594 H 0 0 0 0 0 0 0.2824 -0.9182 0.6175 H 0 0 0 0 0 0 2.6729 0.2768 0.3507 H 0 0 0 0 0 0 4.5822 1.2924 0.1407 H 0 0 0 0 0 0 9.3789 1.1760 -2.6514 H 0 0 0 0 0 0 10.9801 1.0517 -3.2152 H 0 0 0 0 0 0 6.7838 5.5650 -0.4354 H 0 0 0 0 0 0 8.2686 5.4434 0.4838 H 0 0 0 0 0 0 8.5756 4.6826 -2.3097 H 0 0 0 0 0 0 7.9327 7.7322 -0.5074 H 0 0 0 0 0 0 9.0375 9.8675 -1.0267 H 0 0 0 0 0 0 10.8554 9.9596 -2.7226 H 0 0 0 0 0 0 11.5805 7.8997 -3.8720 H 0 0 0 0 0 0 12.6059 6.0182 -3.3590 H 0 0 0 0 0 0 12.4019 4.4458 -4.1207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 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 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC02448546 > 19.9532 > 8.00574e-05 > 1 $$$$ ZINC02512167 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.8617 -0.6508 1.5051 C 0 0 0 0 0 0 1.6664 0.4489 2.3603 C 0 0 0 0 0 0 0.3648 0.9061 2.6345 C 0 0 0 0 0 0 -0.7454 0.3081 2.0099 C 0 0 0 0 0 0 -0.5603 -0.8090 1.1717 C 0 0 0 0 0 0 0.7485 -1.3069 0.9422 C 0 0 0 0 0 0 0.9244 -2.5206 0.2500 C 0 0 0 0 0 0 -0.2076 -3.2502 -0.1558 C 0 0 0 0 0 0 -1.5038 -2.7130 -0.0246 C 0 0 0 0 0 0 -1.6794 -1.4848 0.6421 C 0 0 0 0 0 0 -0.0141 -4.9964 -0.5117 S 0 0 0 0 0 0 -1.1848 -5.5012 -1.2463 O 0 0 0 0 0 0 1.3566 -5.2672 -0.9730 O 0 0 0 0 0 0 -0.1137 -5.6638 1.0801 N 0 0 0 0 0 0 -0.9290 -5.1541 2.0211 C 0 0 0 0 0 0 -2.3040 -5.4017 1.8843 C 0 0 0 0 0 0 -3.2231 -4.6833 2.6584 C 0 0 0 0 0 0 -2.7879 -3.6910 3.5607 C 0 0 0 0 0 0 -1.3919 -3.4610 3.7572 C 0 0 0 0 0 0 -0.4485 -4.2435 3.0126 C 0 0 0 0 0 0 0.9480 -4.0431 3.2352 C 0 0 0 0 0 0 1.3928 -3.0560 4.1243 C 0 0 0 0 0 0 0.4754 -2.2378 4.7947 C 0 0 0 0 0 0 -0.9098 -2.4476 4.6338 C 0 0 0 0 0 0 1.1420 -0.9373 5.8488 S 0 0 0 0 0 0 0.2784 0.2332 5.6180 O 0 0 0 0 0 0 1.0775 -1.5141 7.1986 O 0 0 0 0 0 0 1.9207 -4.7767 2.6041 O 0 0 0 0 0 0 -4.0905 -2.7183 4.3652 S 0 0 0 0 0 0 -3.8966 -1.3722 3.8059 O 0 0 0 0 0 0 -5.3487 -3.3572 3.9398 O 0 0 0 0 0 0 0.1771 1.8521 3.5935 O 0 0 0 0 0 0 2.8604 -1.0331 1.3622 H 0 0 0 0 0 0 2.5068 0.8905 2.8764 H 0 0 0 0 0 0 -1.7426 0.6425 2.2614 H 0 0 0 0 0 0 1.9026 -2.9696 0.1681 H 0 0 0 0 0 0 -2.3632 -3.3020 -0.3092 H 0 0 0 0 0 0 -2.6777 -1.1224 0.8493 H 0 0 0 0 0 0 0.8235 -5.5936 1.4753 H 0 0 0 0 0 0 -2.6645 -6.0905 1.1342 H 0 0 0 0 0 0 -4.2793 -4.8486 2.5131 H 0 0 0 0 0 0 2.4445 -2.8822 4.2916 H 0 0 0 0 0 0 -1.5795 -1.8003 5.1845 H 0 0 0 0 0 0 2.7749 -4.5388 2.9371 H 0 0 0 0 0 0 0.1684 1.3789 4.4471 H 0 0 0 0 0 0 2.5158 -0.7551 5.3476 O 0 5 0 0 0 0 -3.8133 -2.8611 5.8012 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 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 29 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 28 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 46 1 0 0 0 28 44 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 47 1 0 0 0 32 45 1 0 0 0 M CHG 2 46 -1 47 -1 M END > ZINC02512167 > 32.7372 > 8.97521e-05 > 1 $$$$ ZINC02576981 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.1041 6.9452 2.7105 C 0 0 0 0 0 0 -4.0827 8.1968 1.8586 C 0 0 0 0 0 0 -3.0460 8.8460 1.3181 C 0 0 0 0 0 0 -3.5711 9.9675 0.5485 C 0 0 0 0 0 0 -2.9227 10.8114 -0.0715 O 0 0 0 0 0 0 -4.9187 9.8931 0.6708 N 0 0 0 0 0 0 -5.2375 8.8207 1.4871 N 0 0 0 0 0 0 -6.1005 8.3180 1.3368 H 0 0 0 0 0 0 -5.9223 10.7941 0.2034 C 0 0 0 0 0 0 -5.7511 11.5415 -0.9882 C 0 0 0 0 0 0 -6.7639 12.4169 -1.4345 C 0 0 0 0 0 0 -7.9558 12.5459 -0.6968 C 0 0 0 0 0 0 -8.1400 11.8072 0.4856 C 0 0 0 0 0 0 -7.1296 10.9318 0.9326 C 0 0 0 0 0 0 -9.2485 13.6676 -1.2459 S 0 0 0 0 0 0 -9.0338 13.7722 -2.6978 O 0 0 0 0 0 0 -10.4886 12.9802 -0.8516 O 0 0 0 0 0 0 -1.5617 8.5555 1.4736 C 0 0 0 0 0 0 -0.8961 7.9361 0.2212 C 0 0 1 0 0 0 -1.1577 8.5037 -0.6728 H 0 0 0 0 0 0 0.6115 7.8910 0.3392 C 0 0 0 0 0 0 1.4437 8.9269 0.5285 C 0 0 0 0 0 0 0.9596 6.5694 0.2061 N 0 0 0 0 0 0 -0.1289 5.7328 0.0173 N 0 0 0 0 0 0 -1.2614 6.4623 -0.0003 C 0 0 0 0 0 0 -2.4106 6.0616 -0.1808 O 0 0 0 0 0 0 0.0488 4.3211 -0.0743 C 0 0 0 0 0 0 1.2577 3.8083 -0.6060 C 0 0 0 0 0 0 1.4912 2.4190 -0.6390 C 0 0 0 0 0 0 0.5193 1.5326 -0.1424 C 0 0 0 0 0 0 -0.6932 2.0264 0.3759 C 0 0 0 0 0 0 -0.9294 3.4174 0.4089 C 0 0 0 0 0 0 0.8618 -0.2313 -0.1452 S 0 0 0 0 0 0 -0.4702 -0.8545 -0.1020 O 0 0 0 0 0 0 1.6028 -0.4338 -1.4005 O 0 0 0 0 0 0 -3.5353 7.1025 3.6268 H 0 0 0 0 0 0 -5.1221 6.6665 2.9826 H 0 0 0 0 0 0 -3.6565 6.1107 2.1701 H 0 0 0 0 0 0 -4.8481 11.4524 -1.5735 H 0 0 0 0 0 0 -6.6492 12.9972 -2.3385 H 0 0 0 0 0 0 -9.0643 11.9335 1.0305 H 0 0 0 0 0 0 -7.2894 10.3859 1.8495 H 0 0 0 0 0 0 -1.4181 7.8967 2.3303 H 0 0 0 0 0 0 -1.0748 9.4959 1.7310 H 0 0 0 0 0 0 2.5127 8.7912 0.5962 H 0 0 0 0 0 0 1.0609 9.9344 0.6124 H 0 0 0 0 0 0 1.8764 6.1768 0.3613 H 0 0 0 0 0 0 2.0160 4.4678 -0.9979 H 0 0 0 0 0 0 2.4077 2.0048 -1.0336 H 0 0 0 0 0 0 -1.4215 1.3224 0.7515 H 0 0 0 0 0 0 -1.8585 3.7782 0.8248 H 0 0 0 0 0 0 -8.9647 14.8971 -0.4905 O 0 5 0 0 0 0 1.6664 -0.4095 1.0730 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 52 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 35 2 0 0 0 33 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC02576981 > 19_S_25_21_18_20 > 95.4717 > 0.000119759 > 1 > 19_S_25_21_18_20 $$$$ ZINC02586463 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -11.9330 4.2378 2.2914 C 0 0 0 0 0 0 -11.6431 2.9824 1.5446 C 0 0 0 0 0 0 -12.1736 1.7230 1.5879 C 0 0 0 0 0 0 -11.4192 1.0259 0.6072 C 0 0 0 0 0 0 -10.5172 1.7874 0.0211 N 0 0 0 0 0 0 -10.6527 3.0457 0.6165 O 0 0 0 0 0 0 -11.6160 -0.2689 0.3348 N 0 0 0 0 0 0 -10.7655 -1.2999 -0.7472 S 0 0 0 0 0 0 -11.0990 -0.8372 -2.1024 O 0 0 0 0 0 0 -11.1140 -2.6580 -0.3036 O 0 0 0 0 0 0 -9.0361 -0.9898 -0.3892 C 0 0 0 0 0 0 -8.4456 -1.5951 0.7349 C 0 0 0 0 0 0 -7.0941 -1.3388 1.0395 C 0 0 0 0 0 0 -6.3297 -0.4660 0.2240 C 0 0 0 0 0 0 -6.9321 0.1186 -0.9126 C 0 0 0 0 0 0 -8.2824 -0.1407 -1.2203 C 0 0 0 0 0 0 -4.9641 -0.1525 0.4645 N 0 0 0 0 0 0 -4.2273 -0.3195 1.5783 C 0 0 0 0 0 0 -4.6457 -0.8024 2.6279 O 0 0 0 0 0 0 -2.7824 0.1591 1.4976 C 0 0 0 0 0 0 -1.8594 -0.6124 0.1342 S 0 0 0 0 0 0 -0.3575 0.3998 0.1424 C 0 0 0 0 0 0 0.5280 -0.0873 -0.8287 N 0 0 0 0 0 0 0.2752 -0.8926 -1.3726 H 0 0 0 0 0 0 1.7316 0.4524 -1.0914 C 0 0 0 0 0 0 2.4561 -0.0301 -1.9599 O 0 0 0 0 0 0 2.0658 1.6456 -0.2538 C 0 0 0 0 0 0 3.2338 2.4865 -0.2494 C 0 0 0 0 0 0 3.1289 3.4973 0.6876 C 0 0 0 0 0 0 1.6164 3.4110 1.5642 S 0 0 0 0 0 0 1.1116 2.0147 0.6629 C 0 0 0 0 0 0 -0.1131 1.4257 0.9046 N 0 0 0 0 0 0 4.0413 4.6083 1.0684 C 0 0 0 0 0 0 5.1335 4.7200 0.4681 O 0 0 0 0 0 0 4.4404 2.3289 -1.1364 C 0 0 0 0 0 0 -11.0510 4.5711 2.8384 H 0 0 0 0 0 0 -12.2248 5.0335 1.6059 H 0 0 0 0 0 0 -12.7416 4.0915 3.0070 H 0 0 0 0 0 0 -12.9692 1.3682 2.2235 H 0 0 0 0 0 0 -12.3550 -0.7285 0.8330 H 0 0 0 0 0 0 -9.0328 -2.2535 1.3579 H 0 0 0 0 0 0 -6.6684 -1.8261 1.9037 H 0 0 0 0 0 0 -6.3716 0.7848 -1.5525 H 0 0 0 0 0 0 -8.7530 0.3226 -2.0757 H 0 0 0 0 0 0 -4.4790 0.3004 -0.2943 H 0 0 0 0 0 0 -2.2694 -0.0494 2.4375 H 0 0 0 0 0 0 -2.7875 1.2428 1.3750 H 0 0 0 0 0 0 4.5742 3.2112 -1.7627 H 0 0 0 0 0 0 5.3462 2.2285 -0.5378 H 0 0 0 0 0 0 4.3928 1.4657 -1.7942 H 0 0 0 0 0 0 3.7009 5.4045 1.9717 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 32 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 27 1 0 0 0 27 31 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 35 1 0 0 0 29 30 1 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 33 34 2 0 0 0 33 51 1 0 0 0 35 48 1 0 0 0 35 49 1 0 0 0 35 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC02586463 > -59.8722 > 0.000109657 > 1 $$$$ ZINC02586463 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -12.0893 4.4424 0.7084 C 0 0 0 0 0 0 -11.7770 2.9931 0.5676 C 0 0 0 0 0 0 -12.2298 1.8714 1.2047 C 0 0 0 0 0 0 -11.5021 0.8297 0.5706 C 0 0 0 0 0 0 -10.6865 1.2732 -0.3649 N 0 0 0 0 0 0 -10.8554 2.6616 -0.3742 O 0 0 0 0 0 0 -11.6413 -0.4558 0.9132 N 0 0 0 0 0 0 -10.7946 -1.8375 0.3385 S 0 0 0 0 0 0 -11.2321 -2.0379 -1.0509 O 0 0 0 0 0 0 -11.0366 -2.8632 1.3642 O 0 0 0 0 0 0 -9.0695 -1.3515 0.3876 C 0 0 0 0 0 0 -8.3888 -1.3521 1.6187 C 0 0 0 0 0 0 -7.0402 -0.9479 1.6731 C 0 0 0 0 0 0 -6.3707 -0.5321 0.4948 C 0 0 0 0 0 0 -7.0611 -0.5575 -0.7375 C 0 0 0 0 0 0 -8.4092 -0.9638 -0.7931 C 0 0 0 0 0 0 -5.0139 -0.1120 0.4700 N 0 0 0 0 0 0 -4.2400 0.3479 1.4704 C 0 0 0 0 0 0 -4.6132 0.4647 2.6352 O 0 0 0 0 0 0 -2.8076 0.7537 1.1166 C 0 0 0 0 0 0 -2.4378 0.7665 -0.6702 S 0 0 0 0 0 0 -0.6897 1.2756 -0.7723 C 0 0 0 0 0 0 -0.0337 1.3758 -1.8930 N 0 0 0 0 0 0 -0.5957 1.4976 1.3481 H 0 0 0 0 0 0 1.3170 1.7784 -1.8960 C 0 0 0 0 0 0 1.9438 1.8973 -2.9472 O 0 0 0 0 0 0 1.9802 2.0669 -0.5661 C 0 0 0 0 0 0 3.3252 2.4699 -0.2418 C 0 0 0 0 0 0 3.4878 2.6553 1.1226 C 0 0 0 0 0 0 2.0212 2.3053 2.0142 S 0 0 0 0 0 0 1.1983 1.9370 0.5417 C 0 0 0 0 0 0 -0.1212 1.5485 0.4625 N 0 0 0 0 0 0 4.6438 3.0898 1.9474 C 0 0 0 0 0 0 5.7042 3.4172 1.3717 O 0 0 0 0 0 0 4.4411 2.6841 -1.2309 C 0 0 0 0 0 0 -11.1945 5.0029 0.9794 H 0 0 0 0 0 0 -12.4685 4.8463 -0.2303 H 0 0 0 0 0 0 -12.8413 4.6091 1.4792 H 0 0 0 0 0 0 -12.9599 1.8165 1.9963 H 0 0 0 0 0 0 -12.3170 -0.6640 1.6243 H 0 0 0 0 0 0 -8.9048 -1.6632 2.5150 H 0 0 0 0 0 0 -6.5395 -0.9676 2.6297 H 0 0 0 0 0 0 -6.5702 -0.2501 -1.6497 H 0 0 0 0 0 0 -8.9482 -0.9622 -1.7296 H 0 0 0 0 0 0 -4.5720 -0.0818 -0.4380 H 0 0 0 0 0 0 -2.1295 0.0636 1.6195 H 0 0 0 0 0 0 -2.6321 1.7494 1.5249 H 0 0 0 0 0 0 4.6245 3.7475 -1.3832 H 0 0 0 0 0 0 5.3728 2.2498 -0.8674 H 0 0 0 0 0 0 4.2549 2.2302 -2.2002 H 0 0 0 0 0 0 4.5289 3.1222 3.1929 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 32 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 24 32 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 31 2 0 0 0 28 29 2 0 0 0 28 35 1 0 0 0 29 30 1 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 33 34 2 0 0 0 33 51 1 0 0 0 35 48 1 0 0 0 35 49 1 0 0 0 35 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC02586463 > -60.1407 > 8.53238e-05 > 1 $$$$ ZINC02586463 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -11.2312 4.3905 2.5931 C 0 0 0 0 0 0 -11.1516 3.1090 1.8387 C 0 0 0 0 0 0 -11.7638 1.8953 1.9862 C 0 0 0 0 0 0 -11.2192 1.1324 0.9193 C 0 0 0 0 0 0 -10.3589 1.8153 0.1913 N 0 0 0 0 0 0 -10.3083 3.0858 0.7738 O 0 0 0 0 0 0 -11.5530 -0.1453 0.7056 N 0 0 0 0 0 0 -10.9646 -1.2464 -0.4770 S 0 0 0 0 0 0 -11.4684 -0.7642 -1.7715 O 0 0 0 0 0 0 -11.3480 -2.5691 0.0392 O 0 0 0 0 0 0 -9.1813 -1.0758 -0.3956 C 0 0 0 0 0 0 -8.4747 -1.7170 0.6382 C 0 0 0 0 0 0 -7.0762 -1.5698 0.7268 C 0 0 0 0 0 0 -6.3788 -0.7824 -0.2236 C 0 0 0 0 0 0 -7.1026 -0.1427 -1.2544 C 0 0 0 0 0 0 -8.5006 -0.2929 -1.3463 C 0 0 0 0 0 0 -4.9765 -0.5589 -0.1834 N 0 0 0 0 0 0 -4.0107 -1.2182 0.4808 C 0 0 0 0 0 0 -4.2041 -2.2047 1.1881 O 0 0 0 0 0 0 -2.5873 -0.6891 0.3166 C 0 0 0 0 0 0 -2.4316 0.7242 -0.8286 S 0 0 0 0 0 0 -0.7709 1.2589 -0.4914 C 0 0 0 0 0 0 0.0578 0.3416 -0.0073 N 0 0 0 0 0 0 3.0475 0.1572 0.7771 H 0 0 0 0 0 0 1.3246 0.7070 0.2591 C 0 0 0 0 0 0 2.1876 -0.2328 0.7297 O 0 0 0 0 0 0 1.7571 2.0362 0.0380 C 0 0 0 0 0 0 3.0197 2.7333 0.2431 C 0 0 0 0 0 0 2.9321 4.0452 -0.2012 C 0 0 0 0 0 0 1.3479 4.4969 -0.7866 S 0 0 0 0 0 0 0.7448 2.8870 -0.5002 C 0 0 0 0 0 0 -0.5425 2.5307 -0.7783 N 0 0 0 0 0 0 3.9476 5.1318 -0.2694 C 0 0 0 0 0 0 5.1383 4.8564 -0.0038 O 0 0 0 0 0 0 4.2684 2.1370 0.8421 C 0 0 0 0 0 0 -10.2527 4.6647 2.9877 H 0 0 0 0 0 0 -11.5705 5.1976 1.9438 H 0 0 0 0 0 0 -11.9252 4.3118 3.4295 H 0 0 0 0 0 0 -12.4809 1.6099 2.7392 H 0 0 0 0 0 0 -12.2423 -0.5411 1.3167 H 0 0 0 0 0 0 -9.0099 -2.3150 1.3608 H 0 0 0 0 0 0 -6.5629 -2.0608 1.5398 H 0 0 0 0 0 0 -6.5935 0.4726 -1.9825 H 0 0 0 0 0 0 -9.0590 0.2046 -2.1262 H 0 0 0 0 0 0 -4.6194 0.1911 -0.7607 H 0 0 0 0 0 0 -1.9453 -1.5012 -0.0258 H 0 0 0 0 0 0 -2.2249 -0.3895 1.3004 H 0 0 0 0 0 0 4.9576 1.8038 0.0656 H 0 0 0 0 0 0 4.8052 2.8695 1.4464 H 0 0 0 0 0 0 4.0666 1.3061 1.5133 H 0 0 0 0 0 0 3.5939 6.2863 -0.5938 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 32 2 0 0 0 22 23 1 0 0 0 23 25 2 0 0 0 24 26 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 31 2 0 0 0 28 29 2 0 0 0 28 35 1 0 0 0 29 30 1 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 33 34 2 0 0 0 33 51 1 0 0 0 35 48 1 0 0 0 35 49 1 0 0 0 35 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC02586463 > -113.912 > 6.57648e-05 > 1 $$$$ ZINC02595715 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.4004 8.8336 -4.4873 C 0 0 0 0 0 0 -6.5650 8.5778 -3.2270 C 0 0 0 0 0 0 -6.2430 7.0939 -3.0198 C 0 0 0 0 0 0 -5.4727 6.9669 -1.8346 O 0 0 0 0 0 0 -5.0454 5.7098 -1.4653 C 0 0 0 0 0 0 -4.2414 5.6210 -0.3126 C 0 0 0 0 0 0 -3.7633 4.3768 0.1403 C 0 0 0 0 0 0 -4.0829 3.1917 -0.5519 C 0 0 0 0 0 0 -4.8804 3.2765 -1.7126 C 0 0 0 0 0 0 -5.3611 4.5200 -2.1664 C 0 0 0 0 0 0 -3.5990 1.8997 -0.0724 C 0 0 0 0 0 0 -2.3437 1.3927 0.1592 C 0 0 0 0 0 0 -2.4873 0.0729 0.6072 N 0 0 0 0 0 0 -3.7422 -0.2264 0.6784 N 0 0 0 0 0 0 -4.4470 0.8552 0.2697 N 0 0 0 0 0 0 -5.8607 0.8049 0.2588 C 0 0 0 0 0 0 -6.6052 -0.3085 -0.2388 C 0 0 0 0 0 0 -7.8874 -0.0862 -0.1254 N 0 0 0 0 0 0 -7.9754 1.1904 0.4531 O 0 0 0 0 0 0 -6.6958 1.7236 0.6818 N 0 0 0 0 0 0 -6.1244 -1.4993 -0.8047 N 0 0 0 0 0 0 -1.0243 2.0722 -0.0443 C 0 0 0 0 0 0 -0.9111 3.1534 -0.6233 O 0 0 0 0 0 0 0.0030 1.3849 0.4694 N 0 0 0 0 0 0 1.3179 1.8550 0.5171 N 0 0 0 0 0 0 2.2871 1.3978 -0.3572 C 0 0 0 0 0 0 2.0112 0.6635 -1.4531 C 0 0 0 0 0 0 3.6771 1.8202 -0.0450 C 0 0 0 0 0 0 4.4092 2.3795 -1.1214 C 0 0 0 0 0 0 5.7573 2.7551 -0.9853 C 0 0 0 0 0 0 6.4100 2.5666 0.2420 C 0 0 0 0 0 0 5.7015 2.0199 1.3262 C 0 0 0 0 0 0 4.3383 1.6566 1.2182 C 0 0 0 0 0 0 3.6882 1.1047 2.4668 C 0 0 0 0 0 0 2.5036 1.4077 2.7410 O 0 0 0 0 0 0 -7.6105 9.8969 -4.6046 H 0 0 0 0 0 0 -6.8755 8.4975 -5.3820 H 0 0 0 0 0 0 -8.3550 8.3087 -4.4401 H 0 0 0 0 0 0 -7.0976 8.9558 -2.3536 H 0 0 0 0 0 0 -5.6337 9.1424 -3.2866 H 0 0 0 0 0 0 -5.6841 6.7129 -3.8762 H 0 0 0 0 0 0 -7.1686 6.5228 -2.9310 H 0 0 0 0 0 0 -3.9820 6.5191 0.2280 H 0 0 0 0 0 0 -3.1387 4.3365 1.0213 H 0 0 0 0 0 0 -5.1259 2.3822 -2.2654 H 0 0 0 0 0 0 -5.9685 4.5328 -3.0574 H 0 0 0 0 0 0 -5.1381 -1.7204 -0.7922 H 0 0 0 0 0 0 -6.7638 -2.2480 -1.0213 H 0 0 0 0 0 0 -0.1569 0.5267 0.9783 H 0 0 0 0 0 0 1.7194 1.8735 1.4847 H 0 0 0 0 0 0 2.8004 0.3373 -2.1131 H 0 0 0 0 0 0 1.0043 0.3734 -1.7084 H 0 0 0 0 0 0 3.9227 2.5248 -2.0741 H 0 0 0 0 0 0 6.2883 3.1796 -1.8235 H 0 0 0 0 0 0 7.4471 2.8416 0.3603 H 0 0 0 0 0 0 6.1998 1.8777 2.2751 H 0 0 0 0 0 0 4.3817 0.4065 3.2384 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 11 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 14 15 1 0 0 0 15 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 M CHG 1 57 -1 M END > ZINC02595715 > 28.9871 > 6.87768e-05 > 1 $$$$ ZINC02671294 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.5389 3.3376 1.0282 C 0 0 0 0 0 0 2.5065 3.0507 0.0915 O 0 0 0 0 0 0 1.7452 1.9210 0.2988 C 0 0 0 0 0 0 0.7236 1.6134 -0.6049 C 0 0 0 0 0 0 -0.0167 0.4526 -0.3473 C 0 0 0 0 0 0 0.2487 -0.3088 0.7212 N 0 0 0 0 0 0 1.2359 0.0698 1.5174 C 0 0 0 0 0 0 2.0017 1.1459 1.3661 N 0 0 0 0 0 0 1.4390 -0.7467 2.5752 O 0 0 0 0 0 0 2.4729 -0.4162 3.4953 C 0 0 0 0 0 0 -1.0196 0.1113 -1.1744 N 0 0 0 0 0 0 -2.0511 -1.2734 -1.1964 S 0 0 0 0 0 0 -3.2307 -0.8353 -1.9585 O 0 0 0 0 0 0 -1.2249 -2.3943 -1.6706 O 0 0 0 0 0 0 -2.5265 -1.5277 0.5140 C 0 0 0 0 0 0 -1.9375 -2.5626 1.2642 C 0 0 0 0 0 0 -2.3008 -2.7404 2.6136 C 0 0 0 0 0 0 -3.2501 -1.8868 3.2186 C 0 0 0 0 0 0 -3.8518 -0.8613 2.4464 C 0 0 0 0 0 0 -3.4867 -0.6811 1.0973 C 0 0 0 0 0 0 -3.5670 -2.1366 4.5805 N 0 0 0 0 0 0 -4.1735 -1.3488 5.4860 C 0 0 0 0 0 0 -4.5787 -0.2114 5.2591 O 0 0 0 0 0 0 -4.3515 -1.9280 6.8868 C 0 0 0 0 0 0 -3.5064 -3.5210 7.1654 S 0 0 0 0 0 0 -3.8995 -3.8361 8.8721 C 0 0 0 0 0 0 -4.7149 -2.9822 9.4838 N 0 0 0 0 0 0 -4.9894 -3.2531 10.7607 C 0 0 0 0 0 0 -4.4584 -4.3643 11.4236 C 0 0 0 0 0 0 -3.6159 -5.1805 10.6611 C 0 0 0 0 0 0 -3.3329 -4.9215 9.3843 N 0 0 0 0 0 0 -3.0462 -6.2703 11.1764 N 0 0 0 0 0 0 -5.8059 -2.3974 11.3763 N 0 0 0 0 0 0 3.1350 3.4885 2.0304 H 0 0 0 0 0 0 4.2794 2.5371 1.0605 H 0 0 0 0 0 0 4.0514 4.2533 0.7348 H 0 0 0 0 0 0 0.5372 2.2537 -1.4530 H 0 0 0 0 0 0 2.5072 -1.1661 4.2850 H 0 0 0 0 0 0 3.4489 -0.4007 3.0080 H 0 0 0 0 0 0 2.2931 0.5526 3.9639 H 0 0 0 0 0 0 -1.1678 0.7150 -1.9617 H 0 0 0 0 0 0 -1.1950 -3.1977 0.8033 H 0 0 0 0 0 0 -1.8307 -3.5308 3.1806 H 0 0 0 0 0 0 -4.5980 -0.2024 2.8642 H 0 0 0 0 0 0 -3.9374 0.1017 0.5054 H 0 0 0 0 0 0 -3.2447 -3.0143 4.9641 H 0 0 0 0 0 0 -3.9818 -1.1989 7.6084 H 0 0 0 0 0 0 -5.4187 -2.0508 7.0730 H 0 0 0 0 0 0 -4.6833 -4.5785 12.4565 H 0 0 0 0 0 0 -2.4559 -6.8419 10.5913 H 0 0 0 0 0 0 -3.2033 -6.5747 12.1232 H 0 0 0 0 0 0 -6.0831 -2.5054 12.3385 H 0 0 0 0 0 0 -6.1740 -1.6064 10.8705 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 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 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 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC02671294 > -292.924 > 7.49094e-05 > 1 $$$$ ZINC02689496 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -2.1573 1.4188 3.5272 C 0 0 0 0 0 0 -1.7167 1.0158 2.2508 C 0 0 0 0 0 0 -0.6110 1.6568 1.6598 C 0 0 0 0 0 0 0.0610 2.6936 2.3356 C 0 0 0 0 0 0 -0.3825 3.0978 3.6105 C 0 0 0 0 0 0 -1.4904 2.4597 4.2057 C 0 0 0 0 0 0 -1.9097 2.8427 5.4171 N 0 0 0 0 0 0 -0.0581 1.1318 0.0359 S 0 0 0 0 0 0 -0.2659 -0.3185 -0.0875 O 0 0 0 0 0 0 1.2607 1.7181 -0.2448 O 0 0 0 0 0 0 -1.1839 1.8537 -1.0299 N 0 0 0 0 0 0 -1.4436 3.2146 -1.1338 C 0 0 0 0 0 0 -1.0596 4.0368 -0.3057 O 0 0 0 0 0 0 -2.2564 3.6250 -2.3656 C 0 0 0 0 0 0 -2.4172 5.1505 -2.5092 C 0 0 0 0 0 0 -3.2399 5.5455 -3.7467 C 0 0 0 0 0 0 -3.3902 7.0715 -3.8973 C 0 0 0 0 0 0 -4.2126 7.4814 -5.1228 C 0 0 0 0 0 0 -4.7693 6.6523 -5.8383 O 0 0 0 0 0 0 -4.2793 8.8500 -5.3527 N 0 0 0 0 0 0 -4.8414 9.5943 -6.7862 S 0 0 0 0 0 0 -4.8933 11.0342 -6.4936 O 0 0 0 0 0 0 -4.0221 9.0931 -7.8994 O 0 0 0 0 0 0 -6.5185 8.9802 -6.9561 C 0 0 0 0 0 0 -6.8081 7.9583 -7.8807 C 0 0 0 0 0 0 -8.1290 7.4837 -8.0052 C 0 0 0 0 0 0 -9.1539 8.0370 -7.2102 C 0 0 0 0 0 0 -8.8601 9.0635 -6.2889 C 0 0 0 0 0 0 -7.5389 9.5368 -6.1612 C 0 0 0 0 0 0 -10.4082 7.5873 -7.3303 N 0 0 0 0 0 0 -3.0057 0.9228 3.9757 H 0 0 0 0 0 0 -2.2150 0.2162 1.7232 H 0 0 0 0 0 0 0.9029 3.1806 1.8655 H 0 0 0 0 0 0 0.1336 3.8992 4.1186 H 0 0 0 0 0 0 -2.6438 2.3493 5.9044 H 0 0 0 0 0 0 -1.4046 3.5325 5.9550 H 0 0 0 0 0 0 -1.4798 1.1948 -1.7427 H 0 0 0 0 0 0 -1.7661 3.2234 -3.2530 H 0 0 0 0 0 0 -3.2380 3.1547 -2.3008 H 0 0 0 0 0 0 -2.8932 5.5516 -1.6125 H 0 0 0 0 0 0 -1.4302 5.6138 -2.5627 H 0 0 0 0 0 0 -2.7694 5.1392 -4.6440 H 0 0 0 0 0 0 -4.2289 5.0872 -3.6878 H 0 0 0 0 0 0 -3.8691 7.4847 -3.0092 H 0 0 0 0 0 0 -2.4040 7.5308 -3.9732 H 0 0 0 0 0 0 -3.7834 9.5169 -4.7704 H 0 0 0 0 0 0 -6.0128 7.5363 -8.4777 H 0 0 0 0 0 0 -8.3411 6.6940 -8.7111 H 0 0 0 0 0 0 -9.6388 9.4949 -5.6770 H 0 0 0 0 0 0 -7.3018 10.3264 -5.4638 H 0 0 0 0 0 0 -11.1763 8.0210 -6.8386 H 0 0 0 0 0 0 -10.6582 6.9073 -8.0342 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02689496 > -71.1578 > 0.000158244 > 1 $$$$ ZINC02699820 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.5115 2.2224 -1.2969 C 0 0 0 0 0 0 3.3110 2.4146 -0.4085 C 0 0 0 0 0 0 2.1886 1.5204 -0.2996 C 0 0 0 0 0 0 1.9037 0.2295 -0.9993 C 0 0 0 0 0 0 2.6404 -0.3075 -1.8245 O 0 0 0 0 0 0 0.7308 -0.3351 -0.6608 N 0 0 0 0 0 0 0.5107 -1.2045 -1.1124 H 0 0 0 0 0 0 -0.1656 0.2100 0.2686 C 0 0 0 0 0 0 0.0397 1.3195 0.9166 N 0 0 0 0 0 0 1.2299 1.9379 0.5913 C 0 0 0 0 0 0 1.6733 3.4474 1.3269 S 0 0 0 0 0 0 3.1652 3.5158 0.4142 C 0 0 0 0 0 0 4.0201 4.7093 0.6511 C 0 0 0 0 0 0 5.0935 4.8135 0.0166 O 0 0 0 0 0 0 -1.6212 -0.8619 0.3844 S 0 0 0 0 0 0 -2.5672 -0.0095 1.6821 C 0 0 0 0 0 0 -4.0346 -0.4183 1.6927 C 0 0 0 0 0 0 -4.5002 -0.9846 2.6789 O 0 0 0 0 0 0 -4.7379 -0.1005 0.5904 N 0 0 0 0 0 0 -6.1100 -0.3299 0.3016 C 0 0 0 0 0 0 -6.6967 0.4587 -0.7133 C 0 0 0 0 0 0 -8.0503 0.2813 -1.0625 C 0 0 0 0 0 0 -8.8179 -0.6967 -0.4047 C 0 0 0 0 0 0 -8.2454 -1.4988 0.5996 C 0 0 0 0 0 0 -6.8918 -1.3199 0.9490 C 0 0 0 0 0 0 -10.5435 -0.8912 -0.8421 S 0 0 0 0 0 0 -10.6607 -1.1098 -2.2891 O 0 0 0 0 0 0 -11.1811 -1.7964 0.1227 O 0 0 0 0 0 0 -11.1820 0.6520 -0.5303 N 0 0 0 0 0 0 4.5786 3.0257 -2.0308 H 0 0 0 0 0 0 5.4310 2.2539 -0.7118 H 0 0 0 0 0 0 4.5101 1.2815 -1.8399 H 0 0 0 0 0 0 -2.1117 -0.2162 2.6513 H 0 0 0 0 0 0 -2.5211 1.0701 1.5362 H 0 0 0 0 0 0 -4.2214 0.4149 -0.1055 H 0 0 0 0 0 0 -6.1188 1.2137 -1.2271 H 0 0 0 0 0 0 -8.5097 0.8862 -1.8310 H 0 0 0 0 0 0 -8.8434 -2.2490 1.0962 H 0 0 0 0 0 0 -6.4739 -1.9585 1.7133 H 0 0 0 0 0 0 -11.2491 0.7766 0.4773 H 0 0 0 0 0 0 -12.1026 0.7044 -0.9598 H 0 0 0 0 0 0 3.6504 5.5803 1.4697 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 40 1 0 0 0 29 41 1 0 0 0 M CHG 1 42 -1 M END > ZINC02699820 > -40.86 > 0.000154897 > 1 $$$$ ZINC02700719 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.9882 5.1113 14.3974 C 0 0 0 0 0 0 -6.2227 5.3044 12.9225 C 0 0 0 0 0 0 -5.8098 4.4063 11.8764 C 0 0 0 0 0 0 -5.0689 3.1088 11.9465 C 0 0 0 0 0 0 -4.6795 2.5694 12.9805 O 0 0 0 0 0 0 -4.8361 2.5404 10.7499 N 0 0 0 0 0 0 -4.3423 1.6662 10.7634 H 0 0 0 0 0 0 -5.2446 3.0880 9.5262 C 0 0 0 0 0 0 -5.9026 4.2044 9.4091 N 0 0 0 0 0 0 -6.1557 4.8260 10.6150 C 0 0 0 0 0 0 -7.0007 6.3424 10.6692 S 0 0 0 0 0 0 -6.8780 6.4100 12.4138 C 0 0 0 0 0 0 -7.4747 7.6073 13.0633 C 0 0 0 0 0 0 -7.4072 7.7102 14.3085 O 0 0 0 0 0 0 -4.6938 2.0079 8.1807 S 0 0 0 0 0 0 -5.4037 2.8739 6.7484 C 0 0 0 0 0 0 -4.8178 2.3945 5.4262 C 0 0 0 0 0 0 -5.5595 1.9165 4.5708 O 0 0 0 0 0 0 -3.4900 2.5557 5.2791 N 0 0 0 0 0 0 -2.6664 2.2257 4.1698 C 0 0 0 0 0 0 -3.0124 1.2442 3.2074 C 0 0 0 0 0 0 -2.1432 0.9632 2.1350 C 0 0 0 0 0 0 -0.9226 1.6541 2.0256 C 0 0 0 0 0 0 -0.5577 2.6159 2.9862 C 0 0 0 0 0 0 -1.4278 2.8961 4.0587 C 0 0 0 0 0 0 0.1520 1.3232 0.6301 S 0 0 0 0 0 0 0.4007 -0.1244 0.6035 O 0 0 0 0 0 0 1.2663 2.2822 0.6346 O 0 0 0 0 0 0 -0.8564 1.6589 -0.7346 N 0 0 2 0 0 0 -1.1712 2.9960 -1.2724 C 0 0 0 0 0 0 0.0369 3.5215 -2.0688 C 0 0 0 0 0 0 -2.3700 2.8322 -2.2227 C 0 0 0 0 0 0 -1.5529 3.9809 -0.1515 C 0 0 0 0 0 0 -6.9316 5.1418 14.9431 H 0 0 0 0 0 0 -5.5043 4.1710 14.6460 H 0 0 0 0 0 0 -5.3688 5.9150 14.7960 H 0 0 0 0 0 0 -5.2204 3.9458 6.8310 H 0 0 0 0 0 0 -6.4860 2.7381 6.7495 H 0 0 0 0 0 0 -3.0320 3.0212 6.0475 H 0 0 0 0 0 0 -3.9375 0.6906 3.2752 H 0 0 0 0 0 0 -2.4036 0.2181 1.3985 H 0 0 0 0 0 0 0.3836 3.1376 2.8895 H 0 0 0 0 0 0 -1.1378 3.6407 4.7863 H 0 0 0 0 0 0 -1.5612 0.9398 -0.8806 H 0 0 0 0 0 0 0.3413 2.8170 -2.8436 H 0 0 0 0 0 0 -0.1923 4.4685 -2.5583 H 0 0 0 0 0 0 0.9033 3.6955 -1.4310 H 0 0 0 0 0 0 -3.2508 2.4567 -1.7001 H 0 0 0 0 0 0 -2.6467 3.7841 -2.6782 H 0 0 0 0 0 0 -2.1459 2.1394 -3.0352 H 0 0 0 0 0 0 -0.7141 4.1812 0.5155 H 0 0 0 0 0 0 -1.8580 4.9433 -0.5643 H 0 0 0 0 0 0 -2.3841 3.6116 0.4502 H 0 0 0 0 0 0 -8.0243 8.4824 12.3578 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 31 45 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02700719 > -29.2241 > 9.70801e-05 > 1 > 29_S_26_30_44 $$$$ ZINC02707513 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.0114 1.4767 -0.3734 C 0 0 0 0 0 0 1.2273 2.1437 -0.5112 C 0 0 0 0 0 0 2.4079 1.3870 -0.3940 C 0 0 0 0 0 0 2.3578 0.0045 -0.1698 C 0 0 0 0 0 0 1.1336 -0.6773 -0.0329 C 0 0 0 0 0 0 -0.0536 0.0826 -0.1265 C 0 0 0 0 0 0 -1.6425 -0.7067 0.1401 S 0 0 0 0 0 0 -1.4434 -1.9228 0.9414 O 0 0 0 0 0 0 -2.5952 0.3274 0.5715 O 0 0 0 0 0 0 -2.1197 -1.1803 -1.4361 N 0 0 2 0 0 0 -1.4006 -2.2624 -2.1289 C 0 0 0 0 0 0 -2.0839 -2.6043 -3.4683 C 0 0 0 0 0 0 -1.3404 -3.6892 -4.2543 C 0 0 0 0 0 0 -0.1999 -4.0242 -3.8664 O 0 0 0 0 0 0 3.7347 -0.5268 -0.0747 C 0 0 0 0 0 0 4.0847 -1.6848 0.1438 O 0 0 0 0 0 0 4.6026 0.6582 -0.2438 C 0 0 0 0 0 0 3.8083 1.7965 -0.4297 C 0 0 0 0 0 0 4.3929 3.0689 -0.5736 C 0 0 0 0 0 0 5.8016 3.1704 -0.5098 C 0 0 0 0 0 0 6.5994 2.0141 -0.3297 C 0 0 0 0 0 0 6.0068 0.7376 -0.1987 C 0 0 0 0 0 0 8.3840 2.1804 -0.2058 S 0 0 0 0 0 0 8.6844 3.2891 0.7116 O 0 0 0 0 0 0 8.9547 0.8449 0.0242 O 0 0 0 0 0 0 8.8696 2.6545 -1.7846 N 0 0 2 0 0 0 8.5255 3.9915 -2.3009 C 0 0 0 0 0 0 9.3986 4.3790 -3.5102 C 0 0 0 0 0 0 9.0100 5.7424 -4.0960 C 0 0 0 0 0 0 7.9764 6.3003 -3.6638 O 0 0 0 0 0 0 -0.9369 2.0307 -0.4332 H 0 0 0 0 0 0 1.2665 3.2096 -0.6831 H 0 0 0 0 0 0 1.0964 -1.7413 0.1571 H 0 0 0 0 0 0 -2.3088 -0.3761 -2.0278 H 0 0 0 0 0 0 -0.3662 -1.9629 -2.3030 H 0 0 0 0 0 0 -1.3685 -3.1488 -1.4929 H 0 0 0 0 0 0 -3.1023 -2.9517 -3.2966 H 0 0 0 0 0 0 -2.1449 -1.7246 -4.1073 H 0 0 0 0 0 0 3.7849 3.9515 -0.7098 H 0 0 0 0 0 0 6.2810 4.1363 -0.5874 H 0 0 0 0 0 0 6.6114 -0.1444 -0.0420 H 0 0 0 0 0 0 8.7357 1.9063 -2.4601 H 0 0 0 0 0 0 7.4754 4.0088 -2.5932 H 0 0 0 0 0 0 8.6509 4.7355 -1.5123 H 0 0 0 0 0 0 10.4489 4.4201 -3.2235 H 0 0 0 0 0 0 9.3080 3.6410 -4.3059 H 0 0 0 0 0 0 -1.9319 -4.1501 -5.2536 O 0 5 0 0 0 0 9.7568 6.1964 -4.9886 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 18 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 33 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 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 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 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC02707513 > 19.8236 > 8.79749e-05 > 1 > 10_S_7_11_34 > 26_S_23_27_42 $$$$ ZINC02709281 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.8420 1.8245 -0.3371 C 0 0 0 0 0 0 -0.0570 0.8287 -0.3195 C 0 0 0 0 0 0 0.2611 -0.6108 0.0348 C 0 0 0 0 0 0 -0.5000 -1.0870 1.1837 N 0 0 0 0 0 0 -0.1252 -1.2288 2.4754 C 0 0 0 0 0 0 -1.0875 -1.7116 3.2639 N 0 0 0 0 0 0 -2.1749 -1.8963 2.4433 N 0 0 0 0 0 0 -1.7805 -1.5089 1.2284 C 0 0 0 0 0 0 -2.8049 -1.5453 -0.2091 S 0 0 0 0 0 0 -4.3805 -2.0495 0.5693 C 0 0 0 0 0 0 -5.5632 -2.1619 -0.3933 C 0 0 0 0 0 0 -6.6884 -2.3473 0.0626 O 0 0 0 0 0 0 -5.2874 -2.0366 -1.7035 N 0 0 0 0 0 0 -6.1598 -2.0893 -2.8229 C 0 0 0 0 0 0 -5.7010 -1.5111 -4.0275 C 0 0 0 0 0 0 -6.5058 -1.5387 -5.1838 C 0 0 0 0 0 0 -7.7685 -2.1566 -5.1403 C 0 0 0 0 0 0 -8.2345 -2.7485 -3.9516 C 0 0 0 0 0 0 -7.4298 -2.7186 -2.7949 C 0 0 0 0 0 0 -8.7814 -2.1715 -6.6167 S 0 0 0 0 0 0 -7.9454 -2.4887 -7.7813 O 0 0 0 0 0 0 -10.0197 -2.9098 -6.3379 O 0 0 0 0 0 0 -9.2316 -0.5412 -6.7705 N 0 0 0 0 0 0 1.2405 -0.8934 2.9780 C 0 0 0 0 0 0 1.4479 0.9057 3.0658 S 0 0 0 0 0 0 3.2107 1.0135 2.9302 C 0 0 0 0 0 0 3.9193 0.0529 3.5168 N 0 0 0 0 0 0 5.2443 0.1586 3.4030 C 0 0 0 0 0 0 5.8573 1.2032 2.7032 C 0 0 0 0 0 0 4.9920 2.1405 2.1284 C 0 0 0 0 0 0 3.6665 2.0491 2.2355 N 0 0 0 0 0 0 5.4509 3.1785 1.4292 N 0 0 0 0 0 0 5.9583 -0.8026 3.9893 N 0 0 0 0 0 0 0.5507 2.8314 -0.5987 H 0 0 0 0 0 0 1.8804 1.6579 -0.0863 H 0 0 0 0 0 0 -1.0853 1.0460 -0.5734 H 0 0 0 0 0 0 1.3277 -0.7235 0.2254 H 0 0 0 0 0 0 0.0350 -1.2456 -0.8225 H 0 0 0 0 0 0 -4.2491 -3.0150 1.0589 H 0 0 0 0 0 0 -4.6414 -1.3306 1.3471 H 0 0 0 0 0 0 -4.3197 -1.8164 -1.8912 H 0 0 0 0 0 0 -4.7324 -1.0348 -4.0746 H 0 0 0 0 0 0 -6.1669 -1.0932 -6.1081 H 0 0 0 0 0 0 -9.2029 -3.2268 -3.9308 H 0 0 0 0 0 0 -7.8048 -3.1922 -1.8994 H 0 0 0 0 0 0 -9.9335 -0.3317 -6.0645 H 0 0 0 0 0 0 -9.6141 -0.4079 -7.7038 H 0 0 0 0 0 0 1.3924 -1.3223 3.9688 H 0 0 0 0 0 0 1.9852 -1.3376 2.3183 H 0 0 0 0 0 0 6.9291 1.2777 2.6058 H 0 0 0 0 0 0 4.7959 3.8862 1.1327 H 0 0 0 0 0 0 6.4283 3.4206 1.4126 H 0 0 0 0 0 0 6.9587 -0.7349 4.0859 H 0 0 0 0 0 0 5.4849 -1.4644 4.5853 H 0 0 0 0 0 0 1 2 2 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC02709281 > -183.975 > 7.04238e-05 > 1 $$$$ ZINC02710622 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -9.0199 4.8190 8.5944 C 0 0 0 0 0 0 -7.6427 4.5007 9.1034 C 0 0 0 0 0 0 -7.1515 4.9195 10.3199 C 0 0 0 0 0 0 -5.5112 4.3733 10.5782 S 0 0 0 0 0 0 -5.4820 3.5701 9.0371 C 0 0 0 0 0 0 -6.6750 3.7273 8.3808 C 0 0 0 0 0 0 -6.7823 3.0922 7.0318 C 0 0 0 0 0 0 -7.7994 3.1700 6.3403 O 0 0 0 0 0 0 -5.6750 2.4279 6.6545 N 0 0 0 0 0 0 -5.6151 2.1387 5.6674 H 0 0 0 0 0 0 -4.5167 2.3170 7.4403 C 0 0 0 0 0 0 -4.3678 2.8787 8.6110 N 0 0 0 0 0 0 -3.3066 1.2690 6.5956 S 0 0 0 0 0 0 -1.7499 2.0644 7.0834 C 0 0 0 0 0 0 -0.8061 2.1875 5.8938 C 0 0 0 0 0 0 0.3246 1.6993 5.9482 O 0 0 0 0 0 0 -1.2690 2.8852 4.8483 N 0 0 0 0 0 0 -0.7989 2.8858 3.5205 C 0 0 0 0 0 0 -0.3234 1.7075 2.8984 C 0 0 0 0 0 0 -0.2696 1.6395 1.4919 C 0 0 0 0 0 0 -0.6722 2.7555 0.7335 C 0 0 0 0 0 0 -0.9876 3.9794 1.3510 C 0 0 0 0 0 0 -1.0648 4.0369 2.7524 C 0 0 0 0 0 0 -1.0840 2.5408 -0.9907 S 0 0 0 0 0 0 -0.2693 1.4618 -1.5676 O 0 0 0 0 0 0 -1.1575 3.8587 -1.6390 O 0 0 0 0 0 0 -2.6984 1.9451 -0.8780 N 0 0 1 0 0 0 -3.7273 2.7678 -0.2186 C 0 0 0 0 0 0 -3.9929 2.2993 1.2300 C 0 0 0 0 0 0 -4.6464 3.3875 2.1048 C 0 0 0 0 0 0 -4.5741 3.0209 3.5852 C 0 0 0 0 0 0 -5.2479 2.0470 3.9809 O 0 0 0 0 0 0 -7.8405 5.7408 11.3588 C 0 0 0 0 0 0 -8.9682 5.3734 7.6569 H 0 0 0 0 0 0 -9.5833 3.9063 8.3997 H 0 0 0 0 0 0 -9.5983 5.4176 9.2964 H 0 0 0 0 0 0 -1.2845 1.4901 7.8835 H 0 0 0 0 0 0 -1.9355 3.0676 7.4671 H 0 0 0 0 0 0 -2.2217 3.2732 4.9253 H 0 0 0 0 0 0 -0.1367 0.8157 3.4791 H 0 0 0 0 0 0 -0.0494 0.7062 0.9961 H 0 0 0 0 0 0 -1.3159 4.8177 0.7556 H 0 0 0 0 0 0 -1.4636 4.9224 3.2276 H 0 0 0 0 0 0 -2.9950 1.5963 -1.7857 H 0 0 0 0 0 0 -3.4129 3.8122 -0.2357 H 0 0 0 0 0 0 -4.6519 2.7208 -0.7941 H 0 0 0 0 0 0 -4.6237 1.4095 1.2278 H 0 0 0 0 0 0 -3.0676 1.9858 1.7090 H 0 0 0 0 0 0 -4.1392 4.3429 1.9726 H 0 0 0 0 0 0 -5.6893 3.5355 1.8271 H 0 0 0 0 0 0 -7.1936 5.9105 12.2197 H 0 0 0 0 0 0 -8.1235 6.7134 10.9563 H 0 0 0 0 0 0 -8.7424 5.2405 11.7111 H 0 0 0 0 0 0 -3.8278 3.7001 4.3264 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC02710622 > -85.8289 > 0.000127035 > 1 > 27_R_24_28_44 $$$$ ZINC02710628 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.8795 6.0870 -0.5335 C 0 0 0 0 0 0 2.1081 5.2669 0.4664 C 0 0 0 0 0 0 0.7773 4.7478 0.2870 C 0 0 0 0 0 0 -0.1618 4.8632 -0.8717 C 0 0 0 0 0 0 0.0763 5.4640 -1.9179 O 0 0 0 0 0 0 -1.3392 4.2377 -0.6937 N 0 0 0 0 0 0 -1.9944 4.2997 -1.4525 H 0 0 0 0 0 0 -1.6884 3.5328 0.4665 C 0 0 0 0 0 0 -0.9130 3.4064 1.5044 N 0 0 0 0 0 0 0.3099 4.0316 1.3620 C 0 0 0 0 0 0 1.4925 3.9703 2.6338 S 0 0 0 0 0 0 2.6283 4.9201 1.6993 C 0 0 0 0 0 0 3.9372 5.2009 2.3490 C 0 0 0 0 0 0 4.7868 5.8736 1.7228 O 0 0 0 0 0 0 -3.3530 2.8452 0.2619 S 0 0 0 0 0 0 -3.5840 2.0614 1.8877 C 0 0 0 0 0 0 -4.8778 1.2607 2.0137 C 0 0 0 0 0 0 -5.5189 1.3222 3.0601 O 0 0 0 0 0 0 -5.2185 0.4980 0.9579 N 0 0 0 0 0 0 -6.3180 -0.3910 0.8098 C 0 0 0 0 0 0 -6.2051 -1.4027 -0.1701 C 0 0 0 0 0 0 -7.2501 -2.3278 -0.3664 C 0 0 0 0 0 0 -8.4208 -2.2337 0.4089 C 0 0 0 0 0 0 -8.5579 -1.2165 1.3713 C 0 0 0 0 0 0 -7.5112 -0.2936 1.5693 C 0 0 0 0 0 0 -9.7374 -3.4309 0.1876 S 0 0 0 0 0 0 -9.1915 -4.6216 -0.4808 O 0 0 0 0 0 0 -10.4715 -3.5452 1.4559 O 0 0 0 0 0 0 -10.7853 -2.6518 -0.9210 N 0 0 2 0 0 0 -10.3851 -2.5008 -2.3190 C 0 0 0 0 0 0 -11.3140 -1.5129 -3.0326 C 0 0 0 0 0 0 -10.9234 -1.3067 -4.5065 C 0 0 0 0 0 0 -11.8169 -0.2889 -5.2148 C 0 0 0 0 0 0 -12.6542 0.3419 -4.5331 O 0 0 0 0 0 0 3.1669 7.0463 -0.1026 H 0 0 0 0 0 0 3.8025 5.5797 -0.8151 H 0 0 0 0 0 0 2.3313 6.2956 -1.4477 H 0 0 0 0 0 0 -2.7471 1.3924 2.0909 H 0 0 0 0 0 0 -3.5622 2.8346 2.6570 H 0 0 0 0 0 0 -4.5663 0.5245 0.1895 H 0 0 0 0 0 0 -5.3111 -1.4908 -0.7704 H 0 0 0 0 0 0 -7.1618 -3.1134 -1.1030 H 0 0 0 0 0 0 -9.4622 -1.1554 1.9590 H 0 0 0 0 0 0 -7.6468 0.4804 2.3101 H 0 0 0 0 0 0 -11.2224 -1.8239 -0.5214 H 0 0 0 0 0 0 -9.3571 -2.1421 -2.3697 H 0 0 0 0 0 0 -10.4092 -3.4778 -2.8041 H 0 0 0 0 0 0 -12.3461 -1.8643 -2.9843 H 0 0 0 0 0 0 -11.2935 -0.5489 -2.5217 H 0 0 0 0 0 0 -9.8958 -0.9545 -4.5851 H 0 0 0 0 0 0 -10.9854 -2.2474 -5.0524 H 0 0 0 0 0 0 4.1641 4.7622 3.4988 O 0 5 0 0 0 0 -11.6307 -0.1574 -6.4421 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC02710628 > -39.749 > 8.69053e-05 > 1 > 29_S_26_30_45 $$$$ ZINC02716155 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.4774 2.4142 -2.1032 C 0 0 0 0 0 0 -2.7004 2.9236 -3.3970 C 0 0 0 0 0 0 -2.0168 4.0793 -3.8534 C 0 0 0 0 0 0 -2.2165 4.6480 -5.1992 C 0 0 0 0 0 0 -3.1041 4.0977 -6.1574 C 0 0 0 0 0 0 -3.2498 4.6884 -7.4279 C 0 0 0 0 0 0 -2.5098 5.8399 -7.7449 C 0 0 0 0 0 0 -1.6223 6.3970 -6.8100 C 0 0 0 0 0 0 -1.4746 5.8068 -5.5396 C 0 0 0 0 0 0 -0.5892 6.3950 -4.6647 O 0 0 0 0 0 0 -0.3399 5.9328 -3.4075 C 0 0 0 0 0 0 0.4788 6.4905 -2.6788 O 0 0 0 0 0 0 -1.1004 4.7190 -2.9802 C 0 0 0 0 0 0 -0.8863 4.2097 -1.6782 C 0 0 0 0 0 0 -1.5700 3.0602 -1.2481 C 0 0 0 0 0 0 -1.2831 2.4050 0.3950 S 0 0 0 0 0 0 -2.4620 1.6405 0.8228 O 0 0 0 0 0 0 -0.7188 3.4692 1.2368 O 0 0 0 0 0 0 -0.0315 1.2657 0.1325 N 0 0 1 0 0 0 1.3314 1.7654 -0.0627 C 0 0 0 0 0 0 2.2753 0.6269 -0.4764 C 0 0 0 0 0 0 3.7165 1.1104 -0.6911 C 0 0 0 0 0 0 4.5230 0.0173 -1.0775 O 0 0 0 0 0 0 -2.6565 6.5872 -9.3620 S 0 0 0 0 0 0 -3.2793 5.6175 -10.2740 O 0 0 0 0 0 0 -3.1925 7.9451 -9.2099 O 0 0 0 0 0 0 -1.0246 6.7564 -9.8537 N 0 0 1 0 0 0 -0.3089 5.5567 -10.2921 C 0 0 0 0 0 0 1.1931 5.8424 -10.4364 C 0 0 0 0 0 0 1.9835 4.6106 -10.8998 C 0 0 0 0 0 0 3.3514 4.9463 -11.0003 O 0 0 0 0 0 0 -2.9974 1.5319 -1.7577 H 0 0 0 0 0 0 -3.4071 2.4027 -4.0235 H 0 0 0 0 0 0 -3.6885 3.2173 -5.9420 H 0 0 0 0 0 0 -3.9248 4.2672 -8.1597 H 0 0 0 0 0 0 -1.0585 7.2791 -7.0779 H 0 0 0 0 0 0 -0.1960 4.6922 -0.9997 H 0 0 0 0 0 0 -0.0865 0.5559 0.8614 H 0 0 0 0 0 0 1.3260 2.5426 -0.8274 H 0 0 0 0 0 0 1.6739 2.2322 0.8627 H 0 0 0 0 0 0 2.2683 -0.1541 0.2852 H 0 0 0 0 0 0 1.9092 0.1654 -1.3950 H 0 0 0 0 0 0 3.7534 1.8786 -1.4650 H 0 0 0 0 0 0 4.1148 1.5483 0.2255 H 0 0 0 0 0 0 5.4152 0.3125 -1.1907 H 0 0 0 0 0 0 -0.9700 7.5145 -10.5330 H 0 0 0 0 0 0 -0.4713 4.7559 -9.5693 H 0 0 0 0 0 0 -0.7311 5.2191 -11.2405 H 0 0 0 0 0 0 1.3477 6.6556 -11.1471 H 0 0 0 0 0 0 1.5920 6.1883 -9.4813 H 0 0 0 0 0 0 1.8641 3.7880 -10.1930 H 0 0 0 0 0 0 1.6230 4.2656 -11.8701 H 0 0 0 0 0 0 3.8380 4.1929 -11.3031 H 0 0 0 0 0 0 1 15 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 13 1 0 0 0 3 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 24 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 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 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02716155 > -9.90918 > 5.75847e-05 > 1 > 19_R_16_20_38 > 27_R_24_28_46 $$$$ ZINC02819772 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -8.1709 6.2539 11.5169 C 0 0 0 0 0 0 -8.9821 6.7962 12.5355 C 0 0 0 0 0 0 -8.8082 6.3756 13.8679 C 0 0 0 0 0 0 -7.8380 5.4064 14.1855 C 0 0 0 0 0 0 -7.0272 4.8631 13.1676 C 0 0 0 0 0 0 -7.1832 5.2916 11.8317 C 0 0 0 0 0 0 -6.3902 4.7680 10.8771 N 0 0 0 0 0 0 -5.8455 5.6556 9.9302 N 0 0 0 0 0 0 -5.2900 5.2253 8.7357 C 0 0 0 0 0 0 -5.2702 3.9459 8.3121 C 0 0 0 0 0 0 -4.6509 3.5794 7.0524 C 0 0 0 0 0 0 -3.8419 4.4344 6.3957 C 0 0 0 0 0 0 -3.5465 5.8145 6.9643 C 0 0 0 0 0 0 -4.6666 6.3303 7.8957 C 0 0 0 0 0 0 -3.2256 4.1686 5.1832 N 0 0 0 0 0 0 -3.4486 2.9800 4.4630 N 0 0 0 0 0 0 -2.5744 2.6762 3.4844 C 0 0 0 0 0 0 -3.0630 2.2051 2.2467 C 0 0 0 0 0 0 -2.1671 1.8923 1.2036 C 0 0 0 0 0 0 -0.7816 2.0464 1.3985 C 0 0 0 0 0 0 -0.2846 2.4994 2.6355 C 0 0 0 0 0 0 -1.1802 2.8133 3.6791 C 0 0 0 0 0 0 0.3543 1.6472 0.0644 S 0 0 0 0 0 0 0.6103 0.2131 0.2639 O 0 0 0 0 0 0 1.5108 2.5213 0.3175 O 0 0 0 0 0 0 -9.8370 7.0647 15.1703 S 0 0 0 0 0 0 -10.1724 8.4093 14.6753 O 0 0 0 0 0 0 -10.9698 6.1291 15.2289 O 0 0 0 0 0 0 -8.3181 6.5741 10.4964 H 0 0 0 0 0 0 -9.7422 7.5330 12.3209 H 0 0 0 0 0 0 -7.7342 5.1009 15.2164 H 0 0 0 0 0 0 -6.2842 4.1255 13.4289 H 0 0 0 0 0 0 -5.7784 4.0257 11.1871 H 0 0 0 0 0 0 -5.8246 6.6404 10.1680 H 0 0 0 0 0 0 -5.7162 3.1685 8.9134 H 0 0 0 0 0 0 -4.8538 2.6017 6.6428 H 0 0 0 0 0 0 -2.6259 5.7275 7.5425 H 0 0 0 0 0 0 -3.3519 6.5341 6.1685 H 0 0 0 0 0 0 -5.4648 6.7486 7.2814 H 0 0 0 0 0 0 -4.2957 7.1403 8.5245 H 0 0 0 0 0 0 -2.6242 4.8668 4.7617 H 0 0 0 0 0 0 -4.4144 2.7648 4.2576 H 0 0 0 0 0 0 -4.1225 2.0871 2.0789 H 0 0 0 0 0 0 -2.5154 1.5368 0.2449 H 0 0 0 0 0 0 0.7840 2.5969 2.7591 H 0 0 0 0 0 0 -0.7900 3.1498 4.6279 H 0 0 0 0 0 0 -0.4119 1.9714 -1.1495 O 0 5 0 0 0 0 -8.9595 7.0416 16.3515 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 47 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 48 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC02819772 > 41.1034 > 0.000103202 > 1 $$$$ ZINC02877609 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.3714 2.3524 -0.1158 C 0 0 0 0 0 0 2.6223 1.6948 -0.0745 C 0 0 0 0 0 0 2.6379 0.2876 -0.0490 C 0 0 0 0 0 0 1.4465 -0.4487 -0.0588 C 0 0 0 0 0 0 0.1935 0.1904 -0.0975 C 0 0 0 0 0 0 0.1713 1.6017 -0.1291 C 0 0 0 0 0 0 -1.4078 2.4462 -0.2044 S 0 0 0 0 0 0 -1.1766 3.8490 -0.5795 O 0 0 0 0 0 0 -2.3576 1.6148 -0.9575 O 0 0 0 0 0 0 -1.9277 2.4319 1.4273 N 0 0 1 0 0 0 -1.2303 3.2758 2.3983 C 0 0 0 0 0 0 -2.0024 3.3109 3.7226 C 0 0 0 0 0 0 -1.3198 4.2062 4.7723 C 0 0 0 0 0 0 -2.1257 4.3210 6.0664 C 0 0 0 0 0 0 -3.2098 3.7032 6.1498 O 0 0 0 0 0 0 1.7116 -1.9438 -0.0263 C 0 0 0 0 0 0 3.2301 -1.9500 0.0029 C 0 0 0 0 0 0 3.7523 -0.6505 -0.0112 C 0 0 0 0 0 0 5.1417 -0.4258 0.0107 C 0 0 0 0 0 0 6.0031 -1.5461 0.0531 C 0 0 0 0 0 0 5.4681 -2.8566 0.0709 C 0 0 0 0 0 0 4.0736 -3.0755 0.0427 C 0 0 0 0 0 0 6.5697 -4.2684 0.1475 S 0 0 0 0 0 0 7.9128 -3.8005 0.5208 O 0 0 0 0 0 0 5.9132 -5.3449 0.9029 O 0 0 0 0 0 0 6.6431 -4.7857 -1.4834 N 0 0 1 0 0 0 7.3552 -3.9562 -2.4562 C 0 0 0 0 0 0 7.5202 -4.7130 -3.7795 C 0 0 0 0 0 0 8.2854 -3.8895 -4.8310 C 0 0 0 0 0 0 8.5346 -4.6659 -6.1243 C 0 0 0 0 0 0 8.1106 -5.8396 -6.2054 O 0 0 0 0 0 0 1.3215 3.4312 -0.1394 H 0 0 0 0 0 0 3.5431 2.2587 -0.0650 H 0 0 0 0 0 0 -0.7319 -0.3668 -0.1071 H 0 0 0 0 0 0 -2.9337 2.5849 1.4607 H 0 0 0 0 0 0 -0.2199 2.8957 2.5521 H 0 0 0 0 0 0 -1.1396 4.2873 1.9989 H 0 0 0 0 0 0 -3.0161 3.6764 3.5507 H 0 0 0 0 0 0 -2.1048 2.3025 4.1268 H 0 0 0 0 0 0 -0.3331 3.8183 5.0223 H 0 0 0 0 0 0 -1.1812 5.2134 4.3813 H 0 0 0 0 0 0 1.2925 -2.4045 0.8687 H 0 0 0 0 0 0 1.3272 -2.4376 -0.9193 H 0 0 0 0 0 0 5.5403 0.5777 -0.0021 H 0 0 0 0 0 0 7.0746 -1.4112 0.0742 H 0 0 0 0 0 0 3.6824 -4.0823 0.0557 H 0 0 0 0 0 0 6.9652 -5.7509 -1.5154 H 0 0 0 0 0 0 6.8084 -3.0255 -2.6110 H 0 0 0 0 0 0 8.3368 -3.6939 -2.0580 H 0 0 0 0 0 0 8.0531 -5.6494 -3.6066 H 0 0 0 0 0 0 6.5436 -4.9862 -4.1825 H 0 0 0 0 0 0 7.7350 -2.9836 -5.0818 H 0 0 0 0 0 0 9.2547 -3.5810 -4.4413 H 0 0 0 0 0 0 -1.6315 5.0431 6.9570 O 0 5 0 0 0 0 9.1607 -4.0571 -7.0165 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 18 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 34 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 54 1 0 0 0 16 17 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 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC02877609 > -29.9169 > 0.000125638 > 1 > 10_R_7_11_35 > 26_R_23_27_47 $$$$ ZINC02913905 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.2648 -5.9280 -2.0302 C 0 0 0 0 0 0 -2.4644 -6.7836 -1.2508 C 0 0 0 0 0 0 -1.2270 -6.3302 -0.7538 C 0 0 0 0 0 0 -0.7659 -5.0278 -1.0506 C 0 0 0 0 0 0 -1.5967 -4.1618 -1.7998 C 0 0 0 0 0 0 -2.8344 -4.6150 -2.2970 C 0 0 0 0 0 0 0.5469 -4.5986 -0.4876 C 0 0 0 0 0 0 0.8080 -4.7755 0.7022 O 0 0 0 0 0 0 1.6432 -3.9784 -1.4186 C 0 0 0 0 0 0 1.4780 -2.4280 -1.4800 C 0 0 0 0 0 0 1.4667 -1.6674 -0.1351 C 0 0 0 0 0 0 1.3559 -0.1949 -0.3350 C 0 0 0 0 0 0 0.1809 0.4150 -0.5284 N 0 0 0 0 0 0 0.3264 1.7786 -0.7390 N 0 0 0 0 0 0 1.6057 2.1506 -0.7100 C 0 0 0 0 0 0 2.7610 0.8610 -0.4263 S 0 0 0 0 0 0 2.0139 3.4540 -0.8950 N 0 0 0 0 0 0 1.5357 -4.5325 -2.8757 C 0 0 0 0 0 0 1.7559 -6.0506 -3.0605 C 0 0 0 0 0 0 1.3479 -6.5043 -4.4196 C 0 0 0 0 0 0 2.1586 -6.4193 -5.4804 N 0 0 0 0 0 0 1.5428 -6.8530 -6.6458 N 0 0 0 0 0 0 0.2853 -7.2371 -6.4282 C 0 0 0 0 0 0 -0.2704 -7.1011 -4.7702 S 0 0 0 0 0 0 -0.5398 -7.7083 -7.4268 N 0 0 0 0 0 0 3.0483 -4.3405 -0.8283 C 0 0 0 0 0 0 4.2897 -3.8716 -1.6166 C 0 0 0 0 0 0 5.5557 -4.2894 -0.9505 C 0 0 0 0 0 0 6.1091 -5.4908 -1.1520 N 0 0 0 0 0 0 7.2619 -5.6697 -0.4009 N 0 0 0 0 0 0 7.5278 -4.6077 0.3588 C 0 0 0 0 0 0 6.3879 -3.2805 0.2273 S 0 0 0 0 0 0 8.6164 -4.5401 1.2016 N 0 0 0 0 0 0 -4.2167 -6.2727 -2.4083 H 0 0 0 0 0 0 -2.8028 -7.7853 -1.0274 H 0 0 0 0 0 0 -0.6246 -6.9911 -0.1454 H 0 0 0 0 0 0 -1.3093 -3.1422 -1.9982 H 0 0 0 0 0 0 -3.4601 -3.9502 -2.8756 H 0 0 0 0 0 0 0.5658 -2.1715 -2.0150 H 0 0 0 0 0 0 2.2646 -2.0049 -2.1035 H 0 0 0 0 0 0 2.3750 -1.8600 0.4343 H 0 0 0 0 0 0 0.6327 -1.9837 0.4924 H 0 0 0 0 0 0 1.3027 4.1687 -0.8628 H 0 0 0 0 0 0 2.9401 3.7294 -0.6099 H 0 0 0 0 0 0 0.5611 -4.2782 -3.2907 H 0 0 0 0 0 0 2.2301 -4.0066 -3.5314 H 0 0 0 0 0 0 2.8046 -6.3104 -2.9114 H 0 0 0 0 0 0 1.1901 -6.6333 -2.3352 H 0 0 0 0 0 0 -0.1036 -7.9528 -8.3027 H 0 0 0 0 0 0 -1.3644 -8.2300 -7.1761 H 0 0 0 0 0 0 3.1394 -3.9547 0.1876 H 0 0 0 0 0 0 3.1172 -5.4233 -0.7076 H 0 0 0 0 0 0 4.2958 -4.2805 -2.6268 H 0 0 0 0 0 0 4.3092 -2.7873 -1.7154 H 0 0 0 0 0 0 9.1186 -5.3973 1.3763 H 0 0 0 0 0 0 8.6357 -3.8496 1.9349 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 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 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC02913905 > -27.2749 > 6.90982e-05 > 1 $$$$ ZINC03014417 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.4143 -1.4708 -0.5618 C 0 0 0 0 0 0 -0.8550 -2.1005 -1.1195 C 0 0 0 0 0 0 -0.8427 -3.2905 -1.4231 O 0 0 0 0 0 0 -1.9052 -1.2708 -1.2351 N 0 0 0 0 0 0 -3.2261 -1.5098 -1.7073 C 0 0 0 0 0 0 -3.7124 -2.7648 -2.1318 C 0 0 0 0 0 0 -5.0457 -2.8896 -2.5646 C 0 0 0 0 0 0 -5.9259 -1.7829 -2.5963 C 0 0 0 0 0 0 -5.4303 -0.5049 -2.1936 C 0 0 0 0 0 0 -4.0917 -0.3984 -1.7372 C 0 0 0 0 0 0 -6.3004 0.6261 -2.2289 N 0 0 0 0 0 0 -6.0323 1.9419 -2.1851 C 0 0 0 0 0 0 -4.8964 2.4260 -2.1821 O 0 0 0 0 0 0 -7.2246 2.8568 -2.2294 C 0 0 0 0 0 0 -8.4188 2.5450 -1.5385 C 0 0 0 0 0 0 -9.5041 3.4479 -1.5426 C 0 0 0 0 0 0 -9.4158 4.6714 -2.2467 C 0 0 0 0 0 0 -8.2266 4.9746 -2.9441 C 0 0 0 0 0 0 -7.1359 4.0835 -2.9220 C 0 0 0 0 0 0 -10.5808 5.6189 -2.3204 C 0 0 0 0 0 0 -10.7728 6.2652 -3.3549 O 0 0 0 0 0 0 -11.3070 5.7448 -1.1971 N 0 0 0 0 0 0 -12.4657 6.5305 -0.9187 C 0 0 0 0 0 0 -13.2697 7.0626 -1.9588 C 0 0 0 0 0 0 -14.4103 7.8450 -1.6901 C 0 0 0 0 0 0 -14.7668 8.0928 -0.3472 C 0 0 0 0 0 0 -13.9916 7.5508 0.6948 C 0 0 0 0 0 0 -12.8464 6.7611 0.4388 C 0 0 0 0 0 0 -12.0850 6.1964 1.6237 C 0 0 0 0 0 0 -11.1375 5.3998 1.4228 O 0 0 0 0 0 0 -15.1284 8.3263 -2.8205 N 0 0 0 0 0 0 -16.2168 9.1101 -2.8954 C 0 0 0 0 0 0 -16.8259 9.5869 -1.9414 O 0 0 0 0 0 0 -16.7051 9.4137 -4.3055 C 0 0 0 0 0 0 -7.3540 -2.0150 -3.0534 C 0 0 0 0 0 0 -8.1833 -1.0771 -2.9802 O 0 0 0 0 0 0 1.2110 -2.2125 -0.5017 H 0 0 0 0 0 0 0.7517 -0.6588 -1.2057 H 0 0 0 0 0 0 0.2369 -1.0789 0.4396 H 0 0 0 0 0 0 -1.7373 -0.3201 -0.9495 H 0 0 0 0 0 0 -3.0961 -3.6497 -2.1285 H 0 0 0 0 0 0 -5.4129 -3.8573 -2.8754 H 0 0 0 0 0 0 -3.7118 0.5495 -1.3935 H 0 0 0 0 0 0 -7.2701 0.3483 -2.4240 H 0 0 0 0 0 0 -8.5088 1.6145 -0.9947 H 0 0 0 0 0 0 -10.4071 3.1896 -1.0063 H 0 0 0 0 0 0 -8.1513 5.9011 -3.4946 H 0 0 0 0 0 0 -6.2250 4.3377 -3.4443 H 0 0 0 0 0 0 -10.9394 5.3026 -0.3457 H 0 0 0 0 0 0 -13.0201 6.8670 -2.9885 H 0 0 0 0 0 0 -15.6300 8.6824 -0.0824 H 0 0 0 0 0 0 -14.2798 7.7350 1.7199 H 0 0 0 0 0 0 -14.7471 8.0320 -3.7045 H 0 0 0 0 0 0 -16.9692 8.4921 -4.8239 H 0 0 0 0 0 0 -17.5886 10.0515 -4.2720 H 0 0 0 0 0 0 -15.9320 9.9310 -4.8734 H 0 0 0 0 0 0 -12.4297 6.5362 2.7780 O 0 5 0 0 0 0 -7.6710 -3.1457 -3.4866 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC03014417 > 44.256 > 6.68586e-05 > 1 $$$$ ZINC03025095 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 5.5182 -1.9911 -0.0621 C 0 0 0 0 0 0 4.0567 -1.7211 -0.3927 C 0 0 0 0 0 0 3.4047 -2.5815 -0.9805 O 0 0 0 0 0 0 3.5914 -0.5135 -0.0372 N 0 0 0 0 0 0 2.2728 -0.0066 -0.1515 C 0 0 0 0 0 0 1.1235 -0.8287 -0.0593 C 0 0 0 0 0 0 -0.1615 -0.2490 -0.0682 C 0 0 0 0 0 0 -0.2973 1.1481 -0.1760 C 0 0 0 0 0 0 0.8388 1.9678 -0.3087 C 0 0 0 0 0 0 2.1225 1.3915 -0.2770 C 0 0 0 0 0 0 -1.9285 1.8952 -0.1261 S 0 0 0 0 0 0 -1.8785 3.1541 -0.8866 O 0 0 0 0 0 0 -2.9242 0.8686 -0.4744 O 0 0 0 0 0 0 -2.1619 2.2882 1.5216 N 0 0 2 0 0 0 -1.2734 3.2706 2.1270 C 0 0 1 0 0 0 -0.8132 3.8975 1.3638 H 0 0 0 0 0 0 -2.0242 4.1520 3.1411 C 0 0 0 0 0 0 -3.2509 5.2510 2.3533 S 0 0 0 0 0 0 -3.9669 6.3118 3.5914 C 0 0 0 0 0 0 -3.7400 6.0528 4.9623 C 0 0 0 0 0 0 -4.3280 6.8669 5.9511 C 0 0 0 0 0 0 -5.1572 7.9493 5.5905 C 0 0 0 0 0 0 -5.3848 8.2045 4.2223 C 0 0 0 0 0 0 -4.7935 7.4055 3.2207 C 0 0 0 0 0 0 -5.0578 7.7420 1.8148 N 0 3 0 0 0 0 -4.1225 8.1442 1.1279 O 0 0 0 0 0 0 -6.2184 7.6693 1.4189 O 0 5 0 0 0 0 -5.7881 8.8211 6.6416 C 0 0 0 0 0 0 -6.5036 9.7789 6.2721 O 0 0 0 0 0 0 -0.1842 2.4738 2.8456 C 0 0 0 0 0 0 -0.4241 1.2484 2.9820 O 0 0 0 0 0 0 5.6938 -1.8757 1.0075 H 0 0 0 0 0 0 5.7886 -3.0090 -0.3437 H 0 0 0 0 0 0 6.1654 -1.3021 -0.6041 H 0 0 0 0 0 0 4.2558 0.1263 0.3672 H 0 0 0 0 0 0 1.2114 -1.8974 0.0660 H 0 0 0 0 0 0 -1.0438 -0.8602 0.0457 H 0 0 0 0 0 0 0.7160 3.0386 -0.3740 H 0 0 0 0 0 0 2.9837 2.0406 -0.3217 H 0 0 0 0 0 0 -1.8431 1.4681 2.0707 H 0 0 0 0 0 0 -2.5219 3.5209 3.8778 H 0 0 0 0 0 0 -1.3066 4.7706 3.6824 H 0 0 0 0 0 0 -3.1225 5.2286 5.2804 H 0 0 0 0 0 0 -4.1530 6.6673 6.9991 H 0 0 0 0 0 0 -6.0189 9.0332 3.9416 H 0 0 0 0 0 0 -5.5751 8.5619 7.8467 O 0 5 0 0 0 0 0.8680 3.0586 3.1676 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 30 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 30 31 2 0 0 0 30 47 1 0 0 0 M CHG 4 25 1 27 -1 46 -1 47 -1 M END > ZINC03025095 > 15_R_14_17_30_16 > -28.3291 > 8.6865e-05 > 1 > 14_S_11_15_40 > 15_R_14_17_30_16 $$$$ ZINC03025097 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -0.4977 5.2250 -1.4393 C 0 0 0 0 0 0 -0.4284 3.9157 -0.6661 C 0 0 0 0 0 0 -1.2369 3.7007 0.2356 O 0 0 0 0 0 0 0.5701 3.0870 -1.0052 N 0 0 0 0 0 0 0.8030 1.7663 -0.5522 C 0 0 0 0 0 0 -0.2527 0.8724 -0.2531 C 0 0 0 0 0 0 0.0300 -0.4724 0.0586 C 0 0 0 0 0 0 1.3649 -0.9185 0.0786 C 0 0 0 0 0 0 2.4230 -0.0264 -0.1772 C 0 0 0 0 0 0 2.1391 1.3126 -0.5079 C 0 0 0 0 0 0 1.7166 -2.6456 0.3875 S 0 0 0 0 0 0 3.1001 -2.7514 0.8759 O 0 0 0 0 0 0 0.5996 -3.1958 1.1723 O 0 0 0 0 0 0 1.6238 -3.3169 -1.1797 N 0 0 1 0 0 0 2.7316 -3.0871 -2.0963 C 0 0 2 0 0 0 3.4526 -2.3907 -1.6705 H 0 0 0 0 0 0 2.2497 -2.5820 -3.4730 C 0 0 0 0 0 0 1.5308 -0.9031 -3.4133 S 0 0 0 0 0 0 1.2741 -0.3105 -5.0710 C 0 0 0 0 0 0 1.2691 -1.2217 -6.1509 C 0 0 0 0 0 0 1.0268 -0.7715 -7.4646 C 0 0 0 0 0 0 0.7791 0.5933 -7.7211 C 0 0 0 0 0 0 0.7831 1.4998 -6.6418 C 0 0 0 0 0 0 1.0358 1.0674 -5.3235 C 0 0 0 0 0 0 1.0386 2.0757 -4.2538 N 0 3 0 0 0 0 0.0124 2.7259 -4.0741 O 0 0 0 0 0 0 2.0799 2.2788 -3.6335 O 0 5 0 0 0 0 0.5150 1.0829 -9.1184 C 0 0 0 0 0 0 0.3215 2.3070 -9.2926 O 0 0 0 0 0 0 3.4273 -4.4395 -2.2481 C 0 0 0 0 0 0 2.8879 -5.3920 -1.6317 O 0 0 0 0 0 0 -0.5956 5.0284 -2.5074 H 0 0 0 0 0 0 -1.3606 5.8099 -1.1208 H 0 0 0 0 0 0 0.4014 5.8169 -1.2710 H 0 0 0 0 0 0 1.2087 3.4138 -1.7158 H 0 0 0 0 0 0 -1.2827 1.1938 -0.3053 H 0 0 0 0 0 0 -0.7666 -1.1763 0.2477 H 0 0 0 0 0 0 3.4395 -0.3910 -0.1689 H 0 0 0 0 0 0 2.9535 1.9757 -0.7598 H 0 0 0 0 0 0 1.7960 -4.3425 -1.0927 H 0 0 0 0 0 0 3.0934 -2.5644 -4.1646 H 0 0 0 0 0 0 1.5186 -3.2774 -3.8860 H 0 0 0 0 0 0 1.4398 -2.2746 -5.9912 H 0 0 0 0 0 0 1.0226 -1.4694 -8.2905 H 0 0 0 0 0 0 0.5935 2.5457 -6.8362 H 0 0 0 0 0 0 0.4983 0.2543 -10.0547 O 0 5 0 0 0 0 4.4337 -4.5093 -2.9810 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 30 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 30 31 2 0 0 0 30 47 1 0 0 0 M CHG 4 25 1 27 -1 46 -1 47 -1 M END > ZINC03025097 > 15_S_14_17_30_16 > -30.483 > 9.56527e-05 > 1 > 14_R_11_15_40 > 15_S_14_17_30_16 $$$$ ZINC03142987 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 7.4890 6.8842 -0.6656 C 0 0 0 0 0 0 8.6520 6.2724 -0.1640 C 0 0 0 0 0 0 8.6030 4.9639 0.3726 C 0 0 0 0 0 0 7.3547 4.2949 0.4324 C 0 0 0 0 0 0 6.1730 4.9097 -0.0523 C 0 0 0 0 0 0 6.2589 6.2034 -0.6192 C 0 0 0 0 0 0 4.8503 4.1857 -0.0106 C 0 0 0 0 0 0 4.8036 2.9627 -0.1213 O 0 0 0 0 0 0 3.8035 4.9915 0.2396 N 0 0 0 0 0 0 2.4007 4.7611 0.1802 C 0 0 0 0 0 0 1.5841 5.8187 0.6309 C 0 0 0 0 0 0 0.1775 5.7438 0.5661 C 0 0 0 0 0 0 -0.4145 4.5714 0.0368 C 0 0 0 0 0 0 0.3820 3.4936 -0.4292 C 0 0 0 0 0 0 1.7931 3.5966 -0.3490 C 0 0 0 0 0 0 -0.2591 2.2601 -1.0203 C 0 0 0 0 0 0 0.4727 1.3486 -1.4726 O 0 0 0 0 0 0 -0.6552 6.9097 1.0424 C 0 0 0 0 0 0 -0.0671 7.9330 1.4694 O 0 0 0 0 0 0 9.8546 4.3175 0.9122 C 0 0 0 0 0 0 9.7978 3.5472 1.8681 O 0 0 0 0 0 0 10.9581 4.6036 0.1994 N 0 0 0 0 0 0 12.3367 4.3649 0.4582 C 0 0 0 0 0 0 12.8587 3.8785 1.6814 C 0 0 0 0 0 0 14.2573 3.7401 1.8632 C 0 0 0 0 0 0 15.1277 4.0873 0.7977 C 0 0 0 0 0 0 14.6218 4.5768 -0.4309 C 0 0 0 0 0 0 13.2258 4.7062 -0.5817 C 0 0 0 0 0 0 15.5355 4.9741 -1.5653 C 0 0 0 0 0 0 15.0241 5.4323 -2.6160 O 0 0 0 0 0 0 14.8090 3.2471 3.1802 C 0 0 0 0 0 0 14.0171 2.9994 4.1196 O 0 0 0 0 0 0 7.5405 7.8774 -1.0868 H 0 0 0 0 0 0 9.5838 6.8196 -0.1896 H 0 0 0 0 0 0 7.3031 3.2995 0.8544 H 0 0 0 0 0 0 5.3802 6.6818 -1.0284 H 0 0 0 0 0 0 4.0594 5.9365 0.4654 H 0 0 0 0 0 0 2.0243 6.7205 1.0294 H 0 0 0 0 0 0 -1.4917 4.5025 -0.0240 H 0 0 0 0 0 0 2.3850 2.7717 -0.7183 H 0 0 0 0 0 0 10.7778 5.1182 -0.6446 H 0 0 0 0 0 0 12.2107 3.6198 2.5063 H 0 0 0 0 0 0 16.1962 3.9880 0.9292 H 0 0 0 0 0 0 12.8521 5.0872 -1.5204 H 0 0 0 0 0 0 -1.5083 2.1685 -1.0599 O 0 5 0 0 0 0 -1.9049 6.8466 0.9997 O 0 5 0 0 0 0 16.7755 4.8510 -1.4442 O 0 5 0 0 0 0 16.0460 3.1023 3.3195 O 0 5 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 20 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 44 1 0 0 0 29 30 2 0 0 0 29 47 1 0 0 0 31 32 2 0 0 0 31 48 1 0 0 0 M CHG 4 45 -1 46 -1 47 -1 48 -1 M END > ZINC03142987 > 166.758 > 0.000146536 > 1 $$$$ ZINC03181281 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.4550 2.8385 -0.2444 C 0 0 0 0 0 0 1.1871 3.0230 0.3709 O 0 0 0 0 0 0 0.5460 4.2248 0.1559 C 0 0 0 0 0 0 1.2576 5.4287 -0.0804 C 0 0 0 0 0 0 0.5836 6.6598 -0.2851 C 0 0 0 0 0 0 -0.8320 6.6695 -0.2441 C 0 0 0 0 0 0 -1.5504 5.4837 -0.0162 C 0 0 0 0 0 0 -0.8693 4.2706 0.1796 C 0 0 0 0 0 0 -1.8764 2.8001 0.4421 S 0 0 0 0 0 0 -3.2340 3.0364 -0.0730 O 0 0 0 0 0 0 -1.6706 2.3008 1.8093 O 0 0 0 0 0 0 -1.2055 1.5791 -0.5740 N 0 0 0 0 0 0 -0.7297 1.6820 -1.8274 C 0 0 0 0 0 0 -1.2398 2.6212 -2.7500 C 0 0 0 0 0 0 -0.6857 2.7130 -4.0437 C 0 0 0 0 0 0 0.3763 1.8675 -4.4349 C 0 0 0 0 0 0 0.8696 0.9210 -3.5122 C 0 0 0 0 0 0 0.3187 0.8249 -2.2203 C 0 0 0 0 0 0 0.9739 1.9672 -5.8134 C 0 0 0 0 0 0 1.9239 1.2075 -6.1096 O 0 0 0 0 0 0 -1.7916 8.1785 -0.4615 S 0 0 0 0 0 0 -1.6290 8.6707 -1.8370 O 0 0 0 0 0 0 -3.1325 7.9950 0.1152 O 0 0 0 0 0 0 -1.0278 9.3712 0.5221 N 0 0 0 0 0 0 -0.4997 9.2484 1.7525 C 0 0 0 0 0 0 -1.0035 8.3289 2.6980 C 0 0 0 0 0 0 -0.3948 8.2141 3.9652 C 0 0 0 0 0 0 0.7163 9.0168 4.3069 C 0 0 0 0 0 0 1.2036 9.9443 3.3619 C 0 0 0 0 0 0 0.5984 10.0634 2.0964 C 0 0 0 0 0 0 1.3718 8.8923 5.6566 C 0 0 0 0 0 0 2.3635 9.6138 5.9085 O 0 0 0 0 0 0 1.2608 7.8358 -0.5302 O 0 0 0 0 0 0 2.5618 7.9699 0.0263 C 0 0 0 0 0 0 3.2387 3.3783 0.2878 H 0 0 0 0 0 0 2.7131 1.7799 -0.2225 H 0 0 0 0 0 0 2.4454 3.1509 -1.2904 H 0 0 0 0 0 0 2.3343 5.4076 -0.1050 H 0 0 0 0 0 0 -2.6299 5.5049 0.0085 H 0 0 0 0 0 0 -0.7770 0.8575 -0.0215 H 0 0 0 0 0 0 -2.0576 3.2740 -2.4834 H 0 0 0 0 0 0 -1.0695 3.4322 -4.7534 H 0 0 0 0 0 0 1.6786 0.2704 -3.8125 H 0 0 0 0 0 0 0.7231 0.0950 -1.5360 H 0 0 0 0 0 0 -0.5971 10.0761 -0.0500 H 0 0 0 0 0 0 -1.8576 7.7090 2.4696 H 0 0 0 0 0 0 -0.7737 7.5097 4.6922 H 0 0 0 0 0 0 2.0503 10.5623 3.6245 H 0 0 0 0 0 0 0.9995 10.7776 1.3938 H 0 0 0 0 0 0 2.8598 9.0176 -0.0082 H 0 0 0 0 0 0 2.5878 7.6571 1.0719 H 0 0 0 0 0 0 3.2986 7.4004 -0.5406 H 0 0 0 0 0 0 0.5041 2.8053 -6.6143 O 0 5 0 0 0 0 0.9066 8.0724 6.4788 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 33 34 1 0 0 0 34 50 1 0 0 0 34 51 1 0 0 0 34 52 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC03181281 > 4.93273 > 8.24033e-05 > 1 $$$$ ZINC03204260 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.2270 -0.1724 -2.1759 C 0 0 0 0 0 0 0.9201 -0.9007 -1.0078 C 0 0 0 0 0 0 0.3250 -0.2516 0.0966 C 0 0 0 0 0 0 0.0360 1.1263 0.0132 C 0 0 0 0 0 0 0.3444 1.8494 -1.1552 C 0 0 0 0 0 0 0.9414 1.2082 -2.2612 C 0 0 0 0 0 0 1.2587 1.9856 -3.5113 C 0 0 0 0 0 0 1.7806 1.3858 -4.4773 O 0 0 0 0 0 0 0.0093 -0.9036 1.2309 N 0 0 0 0 0 0 0.6085 -2.3884 1.8664 S 0 0 0 0 0 0 0.2118 -2.3661 3.2809 O 0 0 0 0 0 0 0.1388 -3.4434 0.9568 O 0 0 0 0 0 0 2.3844 -2.2307 1.7532 C 0 0 0 0 0 0 3.0130 -1.1020 2.3072 C 0 0 0 0 0 0 4.4098 -0.9620 2.2135 C 0 0 0 0 0 0 5.1821 -1.9461 1.5363 C 0 0 0 0 0 0 4.5317 -3.0961 1.0248 C 0 0 0 0 0 0 3.1350 -3.2367 1.1230 C 0 0 0 0 0 0 5.4463 -4.4275 0.2394 S 0 0 0 0 0 0 4.6330 -5.6533 0.2436 O 0 0 0 0 0 0 6.0621 -3.9367 -1.0016 O 0 0 0 0 0 0 6.7756 -4.7504 1.2880 N 0 0 0 0 0 0 6.8034 -4.7449 2.6319 C 0 0 0 0 0 0 5.7199 -5.2191 3.4023 C 0 0 0 0 0 0 5.7814 -5.1723 4.8106 C 0 0 0 0 0 0 6.9223 -4.6576 5.4658 C 0 0 0 0 0 0 8.0046 -4.1944 4.6878 C 0 0 0 0 0 0 7.9487 -4.2409 3.2818 C 0 0 0 0 0 0 6.9904 -4.6057 6.9690 C 0 0 0 0 0 0 8.0154 -4.1267 7.5051 O 0 0 0 0 0 0 6.5475 -1.7965 1.4042 O 0 0 0 0 0 0 7.0476 -0.5004 1.7090 C 0 0 0 0 0 0 6.3978 0.0068 3.0035 C 0 0 0 0 0 0 4.9983 0.1405 2.7891 O 0 0 0 0 0 0 1.6781 -0.6656 -3.0254 H 0 0 0 0 0 0 1.1335 -1.9587 -0.9864 H 0 0 0 0 0 0 -0.4217 1.6489 0.8391 H 0 0 0 0 0 0 0.1241 2.9054 -1.2201 H 0 0 0 0 0 0 -0.5369 -0.3866 1.8974 H 0 0 0 0 0 0 2.4195 -0.3506 2.8063 H 0 0 0 0 0 0 2.6433 -4.1094 0.7181 H 0 0 0 0 0 0 7.6338 -4.4539 0.8574 H 0 0 0 0 0 0 4.8396 -5.6270 2.9278 H 0 0 0 0 0 0 4.9551 -5.5331 5.4066 H 0 0 0 0 0 0 8.8786 -3.8032 5.1885 H 0 0 0 0 0 0 8.7901 -3.8726 2.7153 H 0 0 0 0 0 0 6.8466 0.1796 0.8798 H 0 0 0 0 0 0 8.1296 -0.5600 1.8255 H 0 0 0 0 0 0 6.8085 0.9768 3.2835 H 0 0 0 0 0 0 6.5879 -0.6789 3.8313 H 0 0 0 0 0 0 0.9855 3.2070 -3.5425 O 0 5 0 0 0 0 6.0229 -5.0422 7.6311 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 9 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 1 0 0 0 7 8 2 0 0 0 7 51 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 34 1 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 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 33 34 1 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC03204260 > -22.6714 > 8.3345e-05 > 1 $$$$ ZINC03221555 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.0811 2.8125 -1.7223 C 0 0 0 0 0 0 1.8318 2.8964 -0.3853 C 0 0 1 0 0 0 1.1572 2.6715 0.4407 H 0 0 0 0 0 0 2.9869 1.8952 -0.3320 C 0 0 0 0 0 0 4.0795 2.3607 0.0778 O 0 0 0 0 0 0 2.4138 4.2137 -0.2057 N 0 0 1 0 0 0 1.6893 5.3575 0.8349 S 0 0 0 0 0 0 2.5264 6.5661 0.7927 O 0 0 0 0 0 0 0.2683 5.4437 0.4625 O 0 0 0 0 0 0 1.7856 4.6851 2.5026 C 0 0 0 0 0 0 2.7793 3.7476 2.8784 C 0 0 0 0 0 0 2.8522 3.2714 4.2087 C 0 0 0 0 0 0 1.9299 3.7660 5.1505 C 0 0 0 0 0 0 0.9505 4.6919 4.7722 C 0 0 0 0 0 0 0.8491 5.1575 3.4488 C 0 0 0 0 0 0 0.1559 5.0834 5.9556 C 0 0 0 0 0 0 -0.7561 5.9093 6.0029 O 0 0 0 0 0 0 0.7593 4.3289 7.0728 C 0 0 0 0 0 0 1.8038 3.5310 6.5867 C 0 0 0 0 0 0 2.5473 2.7097 7.4552 C 0 0 0 0 0 0 2.2335 2.7341 8.8342 C 0 0 0 0 0 0 1.1938 3.5649 9.3200 C 0 0 0 0 0 0 0.4338 4.3669 8.4411 C 0 0 0 0 0 0 0.8951 3.6727 11.0892 S 0 0 0 0 0 0 2.0085 3.0178 11.7962 O 0 0 0 0 0 0 0.5403 5.0614 11.4217 O 0 0 0 0 0 0 -0.4963 2.7248 11.3530 N 0 0 2 0 0 0 -0.4225 1.3064 11.0613 C 0 0 1 0 0 0 0.6077 1.0035 10.8748 H 0 0 0 0 0 0 -1.0124 0.4879 12.2178 C 0 0 0 0 0 0 -1.2287 1.0966 9.7830 C 0 0 0 0 0 0 -1.7104 2.1443 9.2846 O 0 0 0 0 0 0 0.2902 3.5595 -1.7747 H 0 0 0 0 0 0 1.7593 2.9708 -2.5608 H 0 0 0 0 0 0 0.6261 1.8294 -1.8462 H 0 0 0 0 0 0 3.3870 3.9689 0.0476 H 0 0 0 0 0 0 3.5006 3.4037 2.1547 H 0 0 0 0 0 0 3.6149 2.5612 4.4931 H 0 0 0 0 0 0 0.0984 5.8803 3.1636 H 0 0 0 0 0 0 3.3448 2.0857 7.0799 H 0 0 0 0 0 0 2.7933 2.1280 9.5305 H 0 0 0 0 0 0 -0.3663 4.9883 8.8159 H 0 0 0 0 0 0 -1.1767 2.9618 10.6006 H 0 0 0 0 0 0 -0.9555 -0.5789 11.9992 H 0 0 0 0 0 0 -0.4706 0.6733 13.1440 H 0 0 0 0 0 0 -2.0618 0.7363 12.3778 H 0 0 0 0 0 0 2.7786 0.7226 -0.7002 O 0 5 0 0 0 0 -1.3597 -0.0645 9.3524 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 16 17 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 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 31 32 2 0 0 0 31 48 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC03221555 > 2_S_6_4_1_3 > 28_S_27_31_30_29 > -77.3514 > 0.000103072 > 1 > 2_S_6_4_1_3 > 6_S_7_2_36 > 27_S_24_28_43 > 28_S_27_31_30_29 $$$$ ZINC03221556 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.0266 0.2706 9.4882 C 0 0 0 0 0 0 -0.4744 1.0135 10.7132 C 0 0 2 0 0 0 0.6145 0.9776 10.7174 H 0 0 0 0 0 0 -0.9611 0.3722 12.0107 C 0 0 0 0 0 0 -1.5733 1.1437 12.7895 O 0 0 0 0 0 0 -0.9453 2.3861 10.7345 N 0 0 2 0 0 0 0.2063 3.6426 10.7492 S 0 0 0 0 0 0 1.3153 3.2679 11.6397 O 0 0 0 0 0 0 -0.5198 4.9072 10.9451 O 0 0 0 0 0 0 0.8118 3.6211 9.0608 C 0 0 0 0 0 0 1.9821 2.8887 8.7440 C 0 0 0 0 0 0 2.5085 2.9109 7.4310 C 0 0 0 0 0 0 1.8430 3.6802 6.4574 C 0 0 0 0 0 0 0.6753 4.3858 6.7760 C 0 0 0 0 0 0 0.1339 4.3706 8.0746 C 0 0 0 0 0 0 0.1989 5.1139 5.5820 C 0 0 0 0 0 0 -0.7875 5.8439 5.4884 O 0 0 0 0 0 0 1.1950 4.8050 4.5363 C 0 0 0 0 0 0 2.1705 3.9466 5.0591 C 0 0 0 0 0 0 3.2501 3.5166 4.2643 C 0 0 0 0 0 0 3.3378 3.9933 2.9356 C 0 0 0 0 0 0 2.3510 4.8653 2.4168 C 0 0 0 0 0 0 1.2573 5.2751 3.2119 C 0 0 0 0 0 0 2.5104 5.5160 0.7482 S 0 0 0 0 0 0 3.7773 6.2584 0.6631 O 0 0 0 0 0 0 1.2482 6.1804 0.3844 O 0 0 0 0 0 0 2.6634 4.1474 -0.2573 N 0 0 2 0 0 0 1.5857 3.1783 -0.2890 C 0 0 1 0 0 0 0.7764 3.4842 0.3743 H 0 0 0 0 0 0 1.0597 3.0012 -1.7197 C 0 0 0 0 0 0 2.1756 1.8738 0.2424 C 0 0 0 0 0 0 3.3695 1.9477 0.6275 O 0 0 0 0 0 0 -0.7099 0.7456 8.5609 H 0 0 0 0 0 0 -0.6748 -0.7615 9.4758 H 0 0 0 0 0 0 -2.1164 0.2454 9.5060 H 0 0 0 0 0 0 -1.3900 2.3247 11.6760 H 0 0 0 0 0 0 2.4747 2.3235 9.5221 H 0 0 0 0 0 0 3.4074 2.3640 7.1861 H 0 0 0 0 0 0 -0.7578 4.9279 8.3240 H 0 0 0 0 0 0 3.9999 2.8442 4.6539 H 0 0 0 0 0 0 4.1565 3.6852 2.3008 H 0 0 0 0 0 0 0.5076 5.9466 2.8195 H 0 0 0 0 0 0 3.4044 3.5150 0.1075 H 0 0 0 0 0 0 1.8451 2.6385 -2.3831 H 0 0 0 0 0 0 0.2472 2.2743 -1.7414 H 0 0 0 0 0 0 0.6827 3.9427 -2.1164 H 0 0 0 0 0 0 -0.7501 -0.8447 12.1840 O 0 5 0 0 0 0 1.4564 0.8571 0.2463 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 16 17 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 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 31 32 2 0 0 0 31 48 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC03221556 > 2_R_6_4_1_3 > 28_S_27_31_30_29 > -75.3808 > 7.06188e-05 > 1 > 2_R_6_4_1_3 > 6_R_7_2_36 > 27_S_24_28_43 > 28_S_27_31_30_29 $$$$ ZINC03221557 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.0601 2.9999 -1.7192 C 0 0 0 0 0 0 1.5863 3.1776 -0.2887 C 0 0 1 0 0 0 0.7769 3.4826 0.3749 H 0 0 0 0 0 0 2.1778 1.8737 0.2425 C 0 0 0 0 0 0 3.3717 1.9490 0.6274 O 0 0 0 0 0 0 2.6630 4.1479 -0.2573 N 0 0 1 0 0 0 2.5086 5.5165 0.7480 S 0 0 0 0 0 0 3.7747 6.2604 0.6626 O 0 0 0 0 0 0 1.2456 6.1795 0.3843 O 0 0 0 0 0 0 2.3501 4.8660 2.4167 C 0 0 0 0 0 0 3.3376 3.9946 2.9354 C 0 0 0 0 0 0 3.2503 3.5177 4.2641 C 0 0 0 0 0 0 2.1700 3.9460 5.0587 C 0 0 0 0 0 0 1.1946 4.8051 4.5366 C 0 0 0 0 0 0 1.2563 5.2751 3.2121 C 0 0 0 0 0 0 0.1988 5.1137 5.5826 C 0 0 0 0 0 0 -0.7878 5.8434 5.4895 O 0 0 0 0 0 0 0.6755 4.3855 6.7763 C 0 0 0 0 0 0 1.8439 3.6811 6.4577 C 0 0 0 0 0 0 2.5090 2.9104 7.4305 C 0 0 0 0 0 0 1.9829 2.8879 8.7436 C 0 0 0 0 0 0 0.8129 3.6205 9.0610 C 0 0 0 0 0 0 0.1347 4.3703 8.0752 C 0 0 0 0 0 0 0.2080 3.6420 10.7496 S 0 0 0 0 0 0 1.3170 3.2658 11.6396 O 0 0 0 0 0 0 -0.5168 4.9072 10.9463 O 0 0 0 0 0 0 -0.9448 2.3866 10.7349 N 0 0 1 0 0 0 -0.4752 1.0136 10.7128 C 0 0 2 0 0 0 0.6137 0.9766 10.7166 H 0 0 0 0 0 0 -1.0286 0.2717 9.4876 C 0 0 0 0 0 0 -0.9621 0.3722 12.0101 C 0 0 0 0 0 0 -1.5732 1.1439 12.7895 O 0 0 0 0 0 0 1.8457 2.6382 -2.3829 H 0 0 0 0 0 0 0.2484 2.2722 -1.7408 H 0 0 0 0 0 0 0.6819 3.9411 -2.1158 H 0 0 0 0 0 0 3.4047 3.5164 0.1075 H 0 0 0 0 0 0 4.1565 3.6874 2.3005 H 0 0 0 0 0 0 4.0009 2.8461 4.6537 H 0 0 0 0 0 0 0.5063 5.9464 2.8200 H 0 0 0 0 0 0 3.4073 2.3630 7.1850 H 0 0 0 0 0 0 2.4755 2.3221 9.5213 H 0 0 0 0 0 0 -0.7569 4.9274 8.3250 H 0 0 0 0 0 0 -1.3891 2.3252 11.6765 H 0 0 0 0 0 0 -0.7117 0.7469 8.5604 H 0 0 0 0 0 0 -0.6778 -0.7607 9.4747 H 0 0 0 0 0 0 -2.1184 0.2476 9.5058 H 0 0 0 0 0 0 1.4598 0.8562 0.2465 O 0 5 0 0 0 0 -0.7523 -0.8451 12.1829 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 16 17 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 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 31 32 2 0 0 0 31 48 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC03221557 > 2_S_6_4_1_3 > 28_R_27_31_30_29 > -75.3808 > 7.0766e-05 > 1 > 2_S_6_4_1_3 > 6_S_7_2_36 > 27_R_24_28_43 > 28_R_27_31_30_29 $$$$ ZINC03221558 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.1725 0.2799 1.4047 C 0 0 0 0 0 0 0.4582 0.3892 0.0490 C 0 0 2 0 0 0 -0.2769 -0.4084 -0.0576 H 0 0 0 0 0 0 1.4510 0.2612 -1.1045 C 0 0 0 0 0 0 1.4263 1.2035 -1.9341 O 0 0 0 0 0 0 -0.1676 1.6903 -0.1021 N 0 0 2 0 0 0 -1.8585 1.7679 -0.3208 S 0 0 0 0 0 0 -2.1981 3.1640 -0.6351 O 0 0 0 0 0 0 -2.2844 0.6710 -1.2028 O 0 0 0 0 0 0 -2.4738 1.4374 1.3296 C 0 0 0 0 0 0 -1.8989 2.1226 2.4271 C 0 0 0 0 0 0 -2.3777 1.9055 3.7396 C 0 0 0 0 0 0 -3.4369 0.9960 3.9200 C 0 0 0 0 0 0 -3.9912 0.3118 2.8299 C 0 0 0 0 0 0 -3.5222 0.5101 1.5177 C 0 0 0 0 0 0 -5.0871 -0.5605 3.3019 C 0 0 0 0 0 0 -5.8038 -1.2989 2.6283 O 0 0 0 0 0 0 -5.1470 -0.3252 4.7599 C 0 0 0 0 0 0 -4.1593 0.5990 5.1247 C 0 0 0 0 0 0 -4.0114 1.0078 6.4637 C 0 0 0 0 0 0 -4.8958 0.4732 7.4287 C 0 0 0 0 0 0 -5.8971 -0.4542 7.0501 C 0 0 0 0 0 0 -6.0314 -0.8727 5.7079 C 0 0 0 0 0 0 -7.0310 -1.0832 8.2885 S 0 0 0 0 0 0 -7.0595 -0.1310 9.4090 O 0 0 0 0 0 0 -8.2713 -1.4745 7.6009 O 0 0 0 0 0 0 -6.2474 -2.5110 8.7915 N 0 0 1 0 0 0 -5.0508 -2.3953 9.6048 C 0 0 2 0 0 0 -4.8213 -1.3501 9.8085 H 0 0 0 0 0 0 -3.8603 -3.0787 8.9165 C 0 0 0 0 0 0 -5.3673 -3.0592 10.9417 C 0 0 0 0 0 0 -6.5439 -3.4797 11.0620 O 0 0 0 0 0 0 1.9440 1.0441 1.5014 H 0 0 0 0 0 0 0.4747 0.3877 2.2329 H 0 0 0 0 0 0 1.6597 -0.6910 1.5024 H 0 0 0 0 0 0 0.3064 1.9235 -1.0022 H 0 0 0 0 0 0 -1.0927 2.8179 2.2403 H 0 0 0 0 0 0 -1.9470 2.4330 4.5779 H 0 0 0 0 0 0 -3.9549 -0.0132 0.6768 H 0 0 0 0 0 0 -3.2505 1.7197 6.7478 H 0 0 0 0 0 0 -4.8213 0.7710 8.4649 H 0 0 0 0 0 0 -6.7984 -1.5802 5.4265 H 0 0 0 0 0 0 -6.8260 -2.9776 9.5226 H 0 0 0 0 0 0 -4.0549 -4.1410 8.7666 H 0 0 0 0 0 0 -3.6510 -2.6287 7.9473 H 0 0 0 0 0 0 -2.9627 -2.9933 9.5299 H 0 0 0 0 0 0 2.2250 -0.7165 -1.1137 O 0 5 0 0 0 0 -4.4504 -3.1592 11.7811 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 47 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 16 17 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 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 31 32 2 0 0 0 31 48 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC03221558 > 2_R_6_4_1_3 > 28_R_27_31_30_29 > -70.622 > 6.15313e-05 > 1 > 2_R_6_4_1_3 > 6_R_7_2_36 > 27_R_24_28_43 > 28_R_27_31_30_29 $$$$ ZINC03329550 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -5.7811 7.3731 12.0565 C 0 0 0 0 0 0 -5.6485 8.3481 10.8813 C 0 0 0 0 0 0 -5.5359 7.6479 9.6031 N 0 0 0 0 0 0 -6.7904 7.4497 8.8778 C 0 0 0 0 0 0 -7.0493 8.5791 7.8752 C 0 0 0 0 0 0 -4.3576 7.1724 9.1500 C 0 0 0 0 0 0 -3.9737 5.8076 9.0994 C 0 0 0 0 0 0 -2.6819 5.4768 8.5748 C 0 0 0 0 0 0 -2.1579 4.1555 8.4561 C 0 0 0 0 0 0 -0.8925 3.9245 7.9230 C 0 0 0 0 0 0 -0.0936 4.9252 7.5132 N 0 0 0 0 0 0 -0.5390 6.1764 7.6147 C 0 0 0 0 0 0 -1.8225 6.5362 8.1263 C 0 0 0 0 0 0 -2.2952 7.8828 8.2162 C 0 0 0 0 0 0 -1.5992 8.9646 7.8229 N 0 0 0 0 0 0 0.3644 7.0684 7.1739 N 0 0 0 0 0 0 -0.6163 2.5374 7.9397 N 0 0 0 0 0 0 -1.6529 1.8592 8.4607 C 0 0 0 0 0 0 -1.7407 0.6451 8.6137 O 0 0 0 0 0 0 -2.7722 2.8204 8.8523 C 0 0 0 0 0 0 0.6057 1.9927 7.4270 C 0 0 0 0 0 0 1.2763 0.9633 8.1353 C 0 0 0 0 0 0 2.4873 0.4291 7.6513 C 0 0 0 0 0 0 3.0314 0.9160 6.4489 C 0 0 0 0 0 0 2.3701 1.9219 5.7224 C 0 0 0 0 0 0 1.1610 2.4578 6.2079 C 0 0 0 0 0 0 4.5794 0.2701 5.8249 S 0 0 0 0 0 0 5.1602 -0.6170 6.8401 O 0 0 0 0 0 0 5.3525 1.3668 5.2284 O 0 0 0 0 0 0 4.0766 -0.7301 4.5486 N 0 0 0 0 0 0 -4.9060 4.8001 9.6042 C 0 0 0 0 0 0 -5.6414 4.0006 10.0018 N 0 0 0 0 0 0 -4.9053 6.7315 12.1509 H 0 0 0 0 0 0 -5.8937 7.9145 12.9965 H 0 0 0 0 0 0 -6.6559 6.7311 11.9434 H 0 0 0 0 0 0 -4.7768 8.9857 11.0342 H 0 0 0 0 0 0 -6.5112 9.0167 10.8625 H 0 0 0 0 0 0 -6.7746 6.4963 8.3484 H 0 0 0 0 0 0 -7.6206 7.3836 9.5837 H 0 0 0 0 0 0 -7.1168 9.5463 8.3742 H 0 0 0 0 0 0 -6.2614 8.6380 7.1245 H 0 0 0 0 0 0 -7.9917 8.4169 7.3506 H 0 0 0 0 0 0 -1.9341 9.9169 7.8597 H 0 0 0 0 0 0 -0.6726 8.8275 7.4205 H 0 0 0 0 0 0 0.7276 6.7580 6.2776 H 0 0 0 0 0 0 1.2043 7.0062 7.7421 H 0 0 0 0 0 0 -2.9654 2.7451 9.9236 H 0 0 0 0 0 0 -3.6760 2.5866 8.2873 H 0 0 0 0 0 0 0.8739 0.5733 9.0607 H 0 0 0 0 0 0 3.0026 -0.3482 8.1981 H 0 0 0 0 0 0 2.8038 2.2718 4.7961 H 0 0 0 0 0 0 0.6693 3.2201 5.6219 H 0 0 0 0 0 0 3.6975 -1.5905 4.9383 H 0 0 0 0 0 0 4.8893 -0.9363 3.9709 H 0 0 0 0 0 0 -3.5181 8.1221 8.7187 N 0 3 0 0 0 0 -3.8839 9.0749 8.7837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 55 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 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 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 14 55 2 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 3 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03329550 > 23.6341 > 7.90854e-05 > 1 $$$$ ZINC03333909 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.6616 1.5134 4.6871 C 0 0 0 0 0 0 -2.1511 1.1287 5.9414 C 0 0 0 0 0 0 -0.7552 1.1066 6.1635 C 0 0 0 0 0 0 0.1194 1.4603 5.1142 C 0 0 0 0 0 0 -0.3882 1.8668 3.8574 C 0 0 0 0 0 0 -1.7833 1.8781 3.6494 C 0 0 0 0 0 0 0.4439 2.2202 2.7622 N 0 0 0 0 0 0 1.6882 2.7283 2.7889 C 0 0 0 0 0 0 2.2994 3.0199 3.8137 O 0 0 0 0 0 0 2.3484 2.9873 1.4360 C 0 0 0 0 0 0 3.5587 2.0576 1.1996 C 0 0 1 0 0 0 4.0555 1.8012 2.1370 H 0 0 0 0 0 0 3.1393 0.7502 0.4880 C 0 0 0 0 0 0 2.2785 0.0279 0.9876 O 0 0 0 0 0 0 3.7813 0.5021 -0.7180 N 0 0 0 0 0 0 4.6001 1.4544 -0.9719 C 0 0 0 0 0 0 4.7769 2.8323 0.1306 S 0 0 0 0 0 0 5.4030 1.5232 -2.0831 N 0 0 0 0 0 0 -0.1910 0.6707 7.4824 C 0 0 0 0 0 0 0.8417 0.0100 7.5539 O 0 0 0 0 0 0 -0.8593 1.1003 8.5581 N 0 0 0 0 0 0 -0.4530 0.8180 9.9282 C 0 0 0 0 0 0 -1.3736 1.5241 10.9334 C 0 0 0 0 0 0 -0.9734 1.2417 12.3689 C 0 0 0 0 0 0 -1.5543 0.1596 13.0663 C 0 0 0 0 0 0 -1.1787 -0.1045 14.3987 C 0 0 0 0 0 0 -0.2197 0.7113 15.0279 C 0 0 0 0 0 0 0.3633 1.7934 14.3408 C 0 0 0 0 0 0 -0.0135 2.0569 13.0084 C 0 0 0 0 0 0 0.2304 0.3778 16.7286 S 0 0 0 0 0 0 0.7376 -0.9951 16.8429 O 0 0 0 0 0 0 0.9903 1.5214 17.2497 O 0 0 0 0 0 0 -1.2688 0.4100 17.5280 N 0 0 0 0 0 0 -3.7285 1.5215 4.5170 H 0 0 0 0 0 0 -2.8365 0.8305 6.7215 H 0 0 0 0 0 0 1.1848 1.4081 5.2923 H 0 0 0 0 0 0 -2.1929 2.1691 2.6931 H 0 0 0 0 0 0 0.0381 2.0959 1.8489 H 0 0 0 0 0 0 2.6804 4.0258 1.4441 H 0 0 0 0 0 0 1.6242 2.9101 0.6239 H 0 0 0 0 0 0 6.0578 2.2705 -2.2553 H 0 0 0 0 0 0 5.4188 0.7982 -2.7843 H 0 0 0 0 0 0 -1.6619 1.6861 8.3962 H 0 0 0 0 0 0 -0.4699 -0.2612 10.0920 H 0 0 0 0 0 0 0.5798 1.1418 10.0729 H 0 0 0 0 0 0 -1.3544 2.6025 10.7684 H 0 0 0 0 0 0 -2.4072 1.2080 10.7850 H 0 0 0 0 0 0 -2.2858 -0.4736 12.5845 H 0 0 0 0 0 0 -1.6132 -0.9289 14.9459 H 0 0 0 0 0 0 1.0973 2.4116 14.8375 H 0 0 0 0 0 0 0.4403 2.8841 12.4808 H 0 0 0 0 0 0 -1.5638 1.3792 17.6195 H 0 0 0 0 0 0 -1.1433 -0.0138 18.4445 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 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 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC03333909 > 11_S_17_13_10_12 > -48.9713 > 8.85057e-05 > 1 > 11_S_17_13_10_12 $$$$ ZINC03405590 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -13.5294 10.8646 -1.8514 C 0 0 0 0 0 0 -14.2544 10.5162 -0.5504 C 0 0 0 0 0 0 -13.7291 9.2907 -0.0634 O 0 0 0 0 0 0 -14.2329 8.7849 1.1205 C 0 0 0 0 0 0 -15.2632 9.4022 1.8735 C 0 0 0 0 0 0 -15.7251 8.8142 3.0668 C 0 0 0 0 0 0 -15.1677 7.6041 3.5180 C 0 0 0 0 0 0 -14.1448 6.9830 2.7784 C 0 0 0 0 0 0 -13.6721 7.5746 1.5872 C 0 0 0 0 0 0 -12.7018 7.0188 0.8409 N 0 0 0 0 0 0 -11.6127 6.1920 1.0780 C 0 0 0 0 0 0 -11.3566 5.5667 2.2316 N 0 0 0 0 0 0 -10.1960 4.8092 2.1683 N 0 0 0 0 0 0 -9.6071 4.8856 0.9693 C 0 0 0 0 0 0 -10.4391 5.9060 -0.1956 S 0 0 0 0 0 0 -8.1164 4.0578 0.5224 S 0 0 0 0 0 0 -7.7680 3.2002 2.0990 C 0 0 0 0 0 0 -6.4996 2.3458 2.0976 C 0 0 0 0 0 0 -6.0758 1.9056 3.1634 O 0 0 0 0 0 0 -5.9092 2.1423 0.9075 N 0 0 0 0 0 0 -4.7416 1.3948 0.6078 C 0 0 0 0 0 0 -4.0067 1.7638 -0.5365 C 0 0 0 0 0 0 -2.8457 1.0560 -0.9098 C 0 0 0 0 0 0 -2.4337 -0.0552 -0.1375 C 0 0 0 0 0 0 -3.1680 -0.4428 1.0070 C 0 0 0 0 0 0 -4.3243 0.2785 1.3680 C 0 0 0 0 0 0 -2.7678 -1.6427 1.8097 C 0 0 0 0 0 0 -3.5879 -2.4230 2.2751 O 0 0 0 0 0 0 -1.4687 -1.7826 2.0378 N 0 0 0 0 0 0 -2.1047 1.4612 -2.1488 C 0 0 0 0 0 0 -2.6705 1.9700 -3.1083 O 0 0 0 0 0 0 -0.7872 1.3100 -2.1230 N 0 0 0 0 0 0 -12.4575 10.9721 -1.6840 H 0 0 0 0 0 0 -13.6761 10.0864 -2.6006 H 0 0 0 0 0 0 -13.8997 11.8025 -2.2654 H 0 0 0 0 0 0 -15.3249 10.4237 -0.7405 H 0 0 0 0 0 0 -14.1023 11.3134 0.1790 H 0 0 0 0 0 0 -15.7182 10.3275 1.5570 H 0 0 0 0 0 0 -16.5109 9.2906 3.6352 H 0 0 0 0 0 0 -15.5234 7.1483 4.4306 H 0 0 0 0 0 0 -13.7343 6.0504 3.1353 H 0 0 0 0 0 0 -12.6418 7.5138 -0.0385 H 0 0 0 0 0 0 -8.6092 2.5544 2.3531 H 0 0 0 0 0 0 -7.6795 3.9385 2.8970 H 0 0 0 0 0 0 -6.3288 2.6536 0.1442 H 0 0 0 0 0 0 -4.3275 2.6001 -1.1423 H 0 0 0 0 0 0 -1.5788 -0.6395 -0.4444 H 0 0 0 0 0 0 -4.8904 -0.0490 2.2294 H 0 0 0 0 0 0 -0.8261 -1.0775 1.7247 H 0 0 0 0 0 0 -1.1804 -2.5602 2.6088 H 0 0 0 0 0 0 -0.3359 0.9613 -1.2965 H 0 0 0 0 0 0 -0.2686 1.6061 -2.9339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03405590 > -76.7538 > 8.69733e-05 > 1 $$$$ ZINC03443622 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -8.7530 7.2821 2.6668 C 0 0 0 0 0 0 -9.6205 6.3866 1.7719 C 0 0 0 0 0 0 -9.4408 6.6930 0.3574 N 0 0 0 0 0 0 -10.0409 7.6450 -0.3927 C 0 0 0 0 0 0 -9.6066 7.6625 -1.6564 N 0 0 0 0 0 0 -8.6747 6.6568 -1.7508 N 0 0 0 0 0 0 -8.6091 6.1160 -0.5342 C 0 0 0 0 0 0 -7.5365 4.7852 -0.0931 S 0 0 0 0 0 0 -6.6612 4.5710 -1.6837 C 0 0 0 0 0 0 -5.5907 3.4792 -1.6837 C 0 0 0 0 0 0 -5.0780 3.1451 -2.7490 O 0 0 0 0 0 0 -5.2864 2.9318 -0.4946 N 0 0 0 0 0 0 -4.3415 1.9175 -0.1951 C 0 0 0 0 0 0 -4.5754 1.1249 0.9463 C 0 0 0 0 0 0 -3.6709 0.1098 1.3198 C 0 0 0 0 0 0 -2.5012 -0.0928 0.5506 C 0 0 0 0 0 0 -2.2487 0.7029 -0.5907 C 0 0 0 0 0 0 -3.1657 1.7110 -0.9520 C 0 0 0 0 0 0 -0.9936 0.5281 -1.3895 C 0 0 0 0 0 0 -0.3700 1.4773 -1.8460 O 0 0 0 0 0 0 -0.6234 -0.7238 -1.6239 N 0 0 0 0 0 0 -3.9398 -0.6952 2.5559 C 0 0 0 0 0 0 -4.5466 -0.2331 3.5140 O 0 0 0 0 0 0 -3.5521 -1.9635 2.5287 N 0 0 0 0 0 0 -11.0386 8.5907 0.0909 C 0 0 0 0 0 0 -10.7702 9.9733 0.0488 C 0 0 0 0 0 0 -11.7281 10.8907 0.5197 C 0 0 0 0 0 0 -12.9578 10.4301 1.0297 C 0 0 0 0 0 0 -13.2436 9.0423 1.0668 C 0 0 0 0 0 0 -12.2764 8.1355 0.5907 C 0 0 0 0 0 0 -14.4182 8.5035 1.5435 O 0 0 0 0 0 0 -15.4290 9.3936 1.9938 C 0 0 0 0 0 0 -7.6930 7.1596 2.4410 H 0 0 0 0 0 0 -9.0046 8.3355 2.5376 H 0 0 0 0 0 0 -8.8973 7.0351 3.7190 H 0 0 0 0 0 0 -10.6709 6.5002 2.0353 H 0 0 0 0 0 0 -9.3833 5.3370 1.9461 H 0 0 0 0 0 0 -6.1841 5.5112 -1.9626 H 0 0 0 0 0 0 -7.3867 4.3375 -2.4639 H 0 0 0 0 0 0 -5.8664 3.2514 0.2678 H 0 0 0 0 0 0 -5.4580 1.2877 1.5495 H 0 0 0 0 0 0 -1.7730 -0.8290 0.8576 H 0 0 0 0 0 0 -2.9432 2.3293 -1.8110 H 0 0 0 0 0 0 -1.2044 -1.4837 -1.3188 H 0 0 0 0 0 0 0.1951 -0.8652 -2.1930 H 0 0 0 0 0 0 -3.1240 -2.3420 1.7030 H 0 0 0 0 0 0 -3.7523 -2.5292 3.3373 H 0 0 0 0 0 0 -9.8287 10.3261 -0.3486 H 0 0 0 0 0 0 -11.5204 11.9505 0.4867 H 0 0 0 0 0 0 -13.6674 11.1633 1.3816 H 0 0 0 0 0 0 -12.4934 7.0776 0.6046 H 0 0 0 0 0 0 -16.2954 8.8184 2.3201 H 0 0 0 0 0 0 -15.0884 9.9865 2.8436 H 0 0 0 0 0 0 -15.7581 10.0602 1.1954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 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 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03443622 > -53.2679 > 0.000107033 > 1 $$$$ ZINC03444829 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.6249 -3.6855 3.8787 C 0 0 0 0 0 0 -4.7623 -2.8537 3.9302 C 0 0 0 0 0 0 -5.5578 -2.6780 2.7798 C 0 0 0 0 0 0 -5.2053 -3.3294 1.5811 C 0 0 0 0 0 0 -4.0792 -4.1745 1.5305 C 0 0 0 0 0 0 -3.2843 -4.3484 2.6817 C 0 0 0 0 0 0 -6.2172 -3.1075 0.1178 S 0 0 0 0 0 0 -7.5585 -2.6864 0.5475 O 0 0 0 0 0 0 -6.0379 -4.2829 -0.7466 O 0 0 0 0 0 0 -5.4965 -1.7600 -0.6964 N 0 0 0 0 0 0 -4.2350 -1.9354 -1.4359 C 0 0 0 0 0 0 -3.0269 -1.4802 -0.5915 C 0 0 0 0 0 0 -3.2172 -0.1412 -0.0282 N 0 0 0 0 0 0 -4.4833 0.0384 0.6839 C 0 0 0 0 0 0 -5.6876 -0.3970 -0.1728 C 0 0 0 0 0 0 -2.2832 0.8318 -0.0944 C 0 0 0 0 0 0 -1.8020 1.4375 -1.2855 C 0 0 0 0 0 0 -0.8083 2.4559 -1.1809 C 0 0 0 0 0 0 -0.3540 3.1887 -2.3045 C 0 0 0 0 0 0 0.4714 4.2807 -2.0532 C 0 0 0 0 0 0 1.1587 4.4670 -0.9199 N 0 0 0 0 0 0 0.7006 3.8188 0.1484 C 0 0 0 0 0 0 -0.2885 2.7964 0.1044 C 0 0 0 0 0 0 -0.8599 2.1786 1.2495 C 0 0 0 0 0 0 -0.5233 2.4937 2.5099 N 0 0 0 0 0 0 1.1488 4.3617 1.2908 N 0 0 0 0 0 0 0.2751 5.7452 -2.9920 S 0 0 0 0 0 0 -0.9236 6.6790 -1.9495 C 0 0 0 0 0 0 -1.5152 5.9693 -0.7185 C 0 0 0 0 0 0 -2.2912 5.0111 -0.9238 O 0 0 0 0 0 0 -2.3428 1.0454 -2.5869 C 0 0 0 0 0 0 -2.7640 0.7283 -3.6185 N 0 0 0 0 0 0 -3.0206 -3.8279 4.7639 H 0 0 0 0 0 0 -5.0316 -2.3606 4.8535 H 0 0 0 0 0 0 -6.4392 -2.0531 2.8071 H 0 0 0 0 0 0 -3.8379 -4.6853 0.6092 H 0 0 0 0 0 0 -2.4214 -4.9983 2.6489 H 0 0 0 0 0 0 -4.2914 -1.3505 -2.3547 H 0 0 0 0 0 0 -4.1197 -2.9740 -1.7486 H 0 0 0 0 0 0 -2.1237 -1.5113 -1.2026 H 0 0 0 0 0 0 -2.8548 -2.1759 0.2283 H 0 0 0 0 0 0 -4.4493 -0.5256 1.6146 H 0 0 0 0 0 0 -4.6076 1.0866 0.9627 H 0 0 0 0 0 0 -5.8063 0.2850 -1.0162 H 0 0 0 0 0 0 -6.6143 -0.3368 0.3993 H 0 0 0 0 0 0 -0.8727 3.1520 -3.2501 H 0 0 0 0 0 0 0.1499 3.2658 2.5054 H 0 0 0 0 0 0 -1.2914 2.7027 3.1291 H 0 0 0 0 0 0 0.5201 5.1759 1.3715 H 0 0 0 0 0 0 2.0187 4.8341 1.0798 H 0 0 0 0 0 0 -0.4328 7.5894 -1.6074 H 0 0 0 0 0 0 -1.7521 6.9954 -2.5816 H 0 0 0 0 0 0 -1.8037 1.2268 1.0984 N 0 3 0 0 0 0 -2.1884 0.7584 1.9186 H 0 0 0 0 0 0 -0.9994 6.1959 0.4006 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 53 2 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 31 32 3 0 0 0 53 54 1 0 0 0 M CHG 2 53 1 55 -1 M END > ZINC03444829 > -96.7504 > 7.24451e-05 > 1 $$$$ ZINC03588351 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -2.4143 -2.8033 -0.6182 C 0 0 0 0 0 0 -1.8170 -1.5958 0.0821 C 0 0 0 0 0 0 -0.4894 -1.4752 0.3380 C 0 0 0 0 0 0 0.0761 -0.3779 0.9726 N 0 0 0 0 0 0 -0.7659 0.6553 1.4307 C 0 0 0 0 0 0 -0.3629 1.6376 2.0468 O 0 0 0 0 0 0 -2.1195 0.5323 1.1601 N 0 0 0 0 0 0 -2.7190 1.2732 1.4822 H 0 0 0 0 0 0 -2.7257 -0.5289 0.5017 C 0 0 0 0 0 0 -3.9418 -0.5138 0.3213 O 0 0 0 0 0 0 1.5641 -0.3534 1.2586 C 0 0 1 0 0 0 1.9817 -1.2906 0.8857 H 0 0 0 0 0 0 2.2999 0.8474 0.6711 C 0 0 0 0 0 0 3.5011 0.9083 1.5919 C 0 0 1 0 0 0 3.8889 1.9247 1.6782 H 0 0 0 0 0 0 2.9729 0.3586 2.9304 C 0 0 2 0 0 0 3.6703 -0.3623 3.3549 H 0 0 0 0 0 0 1.7478 -0.3110 2.6353 O 0 0 0 0 0 0 2.6374 1.4631 3.9436 C 0 0 0 0 0 0 2.3519 0.8503 5.1824 O 0 0 0 0 0 0 4.5171 0.0690 1.0783 O 0 0 0 0 0 0 6.1048 0.1768 1.6246 P 0 0 0 0 0 0 6.4663 1.6059 1.7431 O 0 0 0 0 0 0 6.2529 -0.5182 3.1569 O 0 0 0 0 0 0 6.2836 0.2816 4.3311 C 0 0 0 0 0 0 6.8418 -0.4745 5.5595 C 0 0 2 0 0 0 6.0451 -1.0988 5.9657 H 0 0 0 0 0 0 7.3939 0.4622 6.6497 C 0 0 0 0 0 0 8.8605 0.0668 6.8227 C 0 0 0 0 0 0 9.1573 -0.7849 5.5835 C 0 0 1 0 0 0 9.9077 -1.5519 5.7822 H 0 0 0 0 0 0 7.9282 -1.3512 5.2542 O 0 0 0 0 0 0 9.6432 -0.1106 4.3130 N 0 0 0 0 0 0 9.8627 -0.9891 3.2643 C 0 0 0 0 0 0 9.7063 -0.6321 1.9759 C 0 0 0 0 0 0 9.3926 0.7524 1.7270 C 0 0 0 0 0 0 8.4956 1.9893 0.4437 H 0 0 0 0 0 0 9.4077 1.6411 2.7391 N 0 0 0 0 0 0 9.1315 2.6100 2.6364 H 0 0 0 0 0 0 9.5069 1.2713 4.0431 C 0 0 0 0 0 0 9.4463 2.1289 4.9143 O 0 0 0 0 0 0 -3.1427 -3.2899 0.0314 H 0 0 0 0 0 0 -2.9285 -2.4921 -1.5282 H 0 0 0 0 0 0 -1.6560 -3.5372 -0.8893 H 0 0 0 0 0 0 0.1579 -2.2816 0.0256 H 0 0 0 0 0 0 2.5510 0.6862 -0.3769 H 0 0 0 0 0 0 1.7147 1.7600 0.7587 H 0 0 0 0 0 0 3.4818 2.1408 4.0739 H 0 0 0 0 0 0 1.7888 2.0622 3.6105 H 0 0 0 0 0 0 1.6573 0.2262 5.0138 H 0 0 0 0 0 0 6.8629 1.1782 4.1338 H 0 0 0 0 0 0 5.2853 0.6450 4.5606 H 0 0 0 0 0 0 7.3103 1.5091 6.3569 H 0 0 0 0 0 0 6.8435 0.3514 7.5841 H 0 0 0 0 0 0 9.5645 0.8840 6.9706 H 0 0 0 0 0 0 8.9465 -0.5882 7.6899 H 0 0 0 0 0 0 9.9897 -2.0408 3.4786 H 0 0 0 0 0 0 9.6849 -1.3971 1.2120 H 0 0 0 0 0 0 6.9815 -0.5725 0.6930 O 0 5 0 0 0 0 8.9850 1.1083 0.5032 N 0 3 0 0 0 0 8.3488 0.3556 0.1847 H 0 0 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 22 59 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 33 40 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 38 1 0 0 0 36 60 2 0 0 0 37 60 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 40 41 2 0 0 0 60 61 1 0 0 0 M CHG 2 59 -1 60 1 M END > ZINC03588351 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_R_18_14_19_17 > 26_S_32_25_28_27 > 30_R_32_33_29_31 > -192.857 > 7.48301e-05 > 1 > 11_R_18_4_13_12 > 14_S_21_16_13_15 > 16_R_18_14_19_17 > 26_S_32_25_28_27 > 30_R_32_33_29_31 $$$$ ZINC03604324 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.2130 2.8146 -3.3838 C 0 0 0 0 0 0 0.9680 3.4659 -3.5910 O 0 0 0 0 0 0 0.0258 3.3881 -2.5859 C 0 0 0 0 0 0 0.1970 2.6690 -1.3780 C 0 0 0 0 0 0 -0.8205 2.6571 -0.3980 C 0 0 0 0 0 0 -2.0266 3.3465 -0.6368 C 0 0 0 0 0 0 -2.2077 4.0600 -1.8364 C 0 0 0 0 0 0 -1.1831 4.0781 -2.7992 C 0 0 0 0 0 0 -1.3426 4.7646 -3.9628 O 0 0 0 0 0 0 -0.6467 1.8794 0.8957 C 0 0 0 0 0 0 -0.9884 0.4880 0.6984 N 0 0 0 0 0 0 -1.2830 -0.4514 1.6183 C 0 0 0 0 0 0 -1.7105 -1.7207 1.1721 C 0 0 0 0 0 0 -2.0294 -2.7312 2.1010 C 0 0 0 0 0 0 -1.9166 -2.4723 3.4792 C 0 0 0 0 0 0 -1.4961 -1.2100 3.9379 C 0 0 0 0 0 0 -1.1787 -0.2008 3.0071 C 0 0 0 0 0 0 -2.3400 -3.7613 4.6479 S 0 0 0 0 0 0 -1.5196 -4.9494 4.3833 O 0 0 0 0 0 0 -2.4255 -3.1713 5.9898 O 0 0 0 0 0 0 -3.9319 -4.1595 4.2075 N 0 0 0 0 0 0 0.7066 1.8828 1.4179 N 0 0 0 0 0 0 1.4530 2.9300 1.8173 C 0 0 0 0 0 0 0.9326 4.2445 1.8725 C 0 0 0 0 0 0 1.7469 5.3146 2.2932 C 0 0 0 0 0 0 3.0827 5.0689 2.6623 C 0 0 0 0 0 0 3.6101 3.7658 2.6135 C 0 0 0 0 0 0 2.7935 2.6972 2.1930 C 0 0 0 0 0 0 4.1385 6.4169 3.1860 S 0 0 0 0 0 0 3.3578 7.6607 3.1790 O 0 0 0 0 0 0 4.9143 6.0047 4.3623 O 0 0 0 0 0 0 5.2378 6.5463 1.8980 N 0 0 0 0 0 0 2.7287 3.2090 -2.5070 H 0 0 0 0 0 0 2.0852 1.7369 -3.2733 H 0 0 0 0 0 0 2.8562 2.9828 -4.2475 H 0 0 0 0 0 0 1.1035 2.1216 -1.1734 H 0 0 0 0 0 0 -2.8160 3.3292 0.1005 H 0 0 0 0 0 0 -3.1295 4.5922 -2.0205 H 0 0 0 0 0 0 -0.5545 4.6586 -4.4784 H 0 0 0 0 0 0 -1.3128 2.3048 1.6494 H 0 0 0 0 0 0 -1.2200 0.2724 -0.2624 H 0 0 0 0 0 0 -1.7966 -1.9338 0.1165 H 0 0 0 0 0 0 -2.3563 -3.7062 1.7700 H 0 0 0 0 0 0 -1.4155 -1.0225 4.9987 H 0 0 0 0 0 0 -0.8514 0.7605 3.3759 H 0 0 0 0 0 0 -4.5531 -3.4274 4.5439 H 0 0 0 0 0 0 -4.1636 -5.0504 4.6416 H 0 0 0 0 0 0 1.1349 0.9703 1.4441 H 0 0 0 0 0 0 -0.0894 4.4521 1.5926 H 0 0 0 0 0 0 1.3520 6.3192 2.3349 H 0 0 0 0 0 0 4.6377 3.5990 2.9022 H 0 0 0 0 0 0 3.2091 1.7006 2.1617 H 0 0 0 0 0 0 4.7688 6.9985 1.1167 H 0 0 0 0 0 0 6.0262 7.1069 2.2138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03604324 > -82.9153 > 0.000106991 > 1 $$$$ ZINC03647288 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.9098 4.8303 -0.4283 C 0 0 0 0 0 0 -3.7363 3.8815 -0.2611 C 0 0 0 0 0 0 -2.4311 4.4043 -0.1768 C 0 0 0 0 0 0 -1.3208 3.5541 -0.0184 C 0 0 0 0 0 0 -1.5046 2.1428 0.0362 C 0 0 0 0 0 0 -2.8233 1.6287 -0.0227 C 0 0 0 0 0 0 -3.9338 2.4850 -0.1736 C 0 0 0 0 0 0 -5.3292 1.8887 -0.2336 C 0 0 0 0 0 0 -0.3927 1.3591 0.1573 N 0 0 0 0 0 0 0.8841 1.8920 0.4174 C 0 0 0 0 0 0 1.9185 1.1445 0.6885 N 0 0 0 0 0 0 3.1689 1.7172 0.9348 C 0 0 0 0 0 0 4.1448 1.0373 1.2203 O 0 0 0 0 0 0 3.3046 3.0564 0.8627 N 0 0 0 0 0 0 4.2277 3.4175 1.0367 H 0 0 0 0 0 0 2.3529 3.9689 0.5948 C 0 0 0 0 0 0 2.6027 5.1745 0.5593 O 0 0 0 0 0 0 0.9684 3.4065 0.3523 C 0 0 0 0 0 0 -0.0510 4.1419 0.1148 N 0 0 0 0 0 0 -0.4766 -0.0959 -0.0578 C 0 0 0 0 0 0 -0.4382 -0.9049 1.2630 C 0 0 2 0 0 0 0.0306 -0.3304 2.0632 H 0 0 0 0 0 0 0.2901 -2.2746 1.1450 C 0 0 2 0 0 0 -0.2552 -2.9184 0.4519 H 0 0 0 0 0 0 0.4894 -3.0168 2.4998 C 0 0 2 0 0 0 1.1224 -2.4107 3.1504 H 0 0 0 0 0 0 1.1233 -4.4143 2.3207 C 0 0 0 0 0 0 1.6951 -4.8810 3.5349 O 0 0 0 0 0 0 0.8406 -5.7002 4.6415 P 0 0 0 0 0 0 -0.0454 -7.3384 4.0774 S 0 0 0 0 0 0 1.9280 -5.8638 5.8166 O 0 0 0 0 0 0 -0.1055 -4.5455 5.2565 O 0 0 0 0 0 0 -0.7667 -3.1926 3.1284 O 0 0 0 0 0 0 1.5762 -2.0494 0.6000 O 0 0 0 0 0 0 -1.7787 -1.1466 1.6232 O 0 0 0 0 0 0 -5.4658 4.5950 -1.3359 H 0 0 0 0 0 0 -5.5860 4.7548 0.4235 H 0 0 0 0 0 0 -4.5776 5.8663 -0.5003 H 0 0 0 0 0 0 -2.2735 5.4725 -0.2217 H 0 0 0 0 0 0 -3.0112 0.5698 0.0647 H 0 0 0 0 0 0 -5.8039 2.1225 -1.1867 H 0 0 0 0 0 0 -5.3056 0.8035 -0.1296 H 0 0 0 0 0 0 -5.9491 2.2856 0.5704 H 0 0 0 0 0 0 -1.3280 -0.3858 -0.6716 H 0 0 0 0 0 0 0.3657 -0.3734 -0.6924 H 0 0 0 0 0 0 0.4067 -5.1249 1.9058 H 0 0 0 0 0 0 1.9426 -4.3675 1.6032 H 0 0 0 0 0 0 2.6927 -6.3295 5.5156 H 0 0 0 0 0 0 -0.3114 -4.7298 6.1615 H 0 0 0 0 0 0 -0.6103 -3.6141 3.9752 H 0 0 0 0 0 0 1.9391 -1.2516 0.9659 H 0 0 0 0 0 0 -1.7540 -1.8558 2.2680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 19 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 40 1 0 0 0 7 8 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 35 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 34 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 33 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 33 50 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 M END > ZINC03647288 > 21_R_35_23_20_22 > 23_R_34_25_21_24 > 25_S_33_23_27_26 > -72.798 > 7.47622e-05 > 1 > 21_R_35_23_20_22 > 23_R_34_25_21_24 > 25_S_33_23_27_26 $$$$ ZINC03647806 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.6492 -6.4536 -3.9347 C 0 0 0 0 0 0 -6.7004 -5.9074 -2.8841 C 0 0 0 0 0 0 -7.0811 -5.9234 -1.5288 C 0 0 0 0 0 0 -6.2311 -5.4162 -0.5265 C 0 0 0 0 0 0 -4.9548 -4.8813 -0.8705 C 0 0 0 0 0 0 -4.5885 -4.8684 -2.2400 C 0 0 0 0 0 0 -5.4450 -5.3700 -3.2420 C 0 0 0 0 0 0 -5.0029 -5.3091 -4.6931 C 0 0 0 0 0 0 -4.1435 -4.4178 0.1305 N 0 0 0 0 0 0 -4.6307 -4.4125 1.4577 C 0 0 0 0 0 0 -3.9322 -3.9083 2.5139 C 0 0 0 0 0 0 -4.4214 -3.9355 3.8933 C 0 0 0 0 0 0 -3.7874 -3.5615 4.8721 O 0 0 0 0 0 0 -5.6490 -4.4466 4.0799 N 0 0 0 0 0 0 -5.9699 -4.4391 5.0296 H 0 0 0 0 0 0 -6.4876 -4.9725 3.1737 C 0 0 0 0 0 0 -7.5855 -5.4260 3.5072 O 0 0 0 0 0 0 -5.9899 -4.9826 1.7360 C 0 0 0 0 0 0 -6.7041 -5.4607 0.7931 N 0 0 0 0 0 0 -2.7528 -4.0143 -0.1516 C 0 0 0 0 0 0 -2.5832 -2.4932 -0.3843 C 0 0 1 0 0 0 -3.1925 -1.9250 0.3205 H 0 0 0 0 0 0 -1.1098 -2.0342 -0.2497 C 0 0 1 0 0 0 -0.4833 -2.5761 -0.9585 H 0 0 0 0 0 0 -0.9164 -0.5133 -0.4454 C 0 0 1 0 0 0 -1.5326 -0.0168 0.3036 H 0 0 0 0 0 0 0.5710 -0.0915 -0.4158 C 0 0 0 0 0 0 0.6793 1.1969 0.1453 O 0 0 0 0 0 0 0.2663 1.2854 1.7285 P 0 0 0 0 0 0 1.4203 1.9682 2.4163 O 0 0 0 0 0 0 -1.3723 0.0040 -1.6766 O 0 0 0 0 0 0 -0.6762 -2.3570 1.0610 O 0 0 0 0 0 0 -2.9924 -2.1941 -1.7052 O 0 0 0 0 0 0 -7.9385 -5.6653 -4.6298 H 0 0 0 0 0 0 -7.1743 -7.2580 -4.4962 H 0 0 0 0 0 0 -8.5572 -6.8511 -3.4809 H 0 0 0 0 0 0 -8.0429 -6.3219 -1.2423 H 0 0 0 0 0 0 -3.6476 -4.4492 -2.5555 H 0 0 0 0 0 0 -5.7117 -4.7278 -5.2825 H 0 0 0 0 0 0 -4.0254 -4.8352 -4.7906 H 0 0 0 0 0 0 -4.9336 -6.3117 -5.1144 H 0 0 0 0 0 0 -2.9605 -3.4529 2.3804 H 0 0 0 0 0 0 -2.3227 -4.5725 -0.9808 H 0 0 0 0 0 0 -2.1278 -4.3308 0.6821 H 0 0 0 0 0 0 1.0218 -0.0981 -1.4067 H 0 0 0 0 0 0 1.1836 -0.7766 0.1727 H 0 0 0 0 0 0 -1.1349 0.9233 -1.5688 H 0 0 0 0 0 0 -0.4116 -1.5136 1.5220 H 0 0 0 0 0 0 -2.5979 -1.3332 -1.8775 H 0 0 0 0 0 0 -1.0138 2.0828 1.7044 O 0 5 0 0 0 0 0.0406 -0.1513 2.1847 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 19 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 38 1 0 0 0 7 8 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 33 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 31 47 1 0 0 0 32 48 1 0 0 0 33 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC03647806 > 21_S_33_23_20_22 > 23_S_32_25_21_24 > 25_R_31_23_27_26 > -57.2818 > 5.93794e-05 > 1 > 21_S_33_23_20_22 > 23_S_32_25_21_24 > 25_R_31_23_27_26 $$$$ ZINC03669960 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 2.0485 0.0763 3.9373 C 0 0 0 0 0 0 0.8568 0.2873 3.1995 O 0 0 0 0 0 0 0.3996 1.6298 3.2935 C 0 0 0 0 0 0 -0.7858 1.8699 2.3957 C 0 0 0 0 0 0 -0.9102 1.5644 1.0049 C 0 0 0 0 0 0 -2.1602 1.9987 0.7195 C 0 0 0 0 0 0 -2.7411 2.5316 1.8352 N 0 0 0 0 0 0 -1.8871 2.4546 2.8823 N 0 0 0 0 0 0 -3.6667 2.9314 1.9028 H 0 0 0 0 0 0 -2.7018 1.9234 -0.5212 O 0 0 0 0 0 0 -1.8745 1.5798 -1.5725 C 0 0 0 0 0 0 -0.5992 1.1413 -1.3821 C 0 0 0 0 0 0 0.0040 0.9154 0.0065 C 0 0 1 0 0 0 0.0012 -0.1629 0.1692 H 0 0 0 0 0 0 1.4384 1.4088 0.1253 C 0 0 0 0 0 0 1.7275 2.7869 0.0342 C 0 0 0 0 0 0 3.0560 3.2378 0.1338 C 0 0 0 0 0 0 4.1073 2.3137 0.3156 C 0 0 0 0 0 0 3.8176 0.9373 0.4125 C 0 0 0 0 0 0 2.4881 0.4875 0.3198 C 0 0 0 0 0 0 5.5472 2.7985 0.3836 C 0 0 1 0 0 0 6.1930 1.9290 0.5091 H 0 0 0 0 0 0 5.9407 3.5289 -0.8650 C 0 0 0 0 0 0 5.6806 3.3547 -2.1965 C 0 0 0 0 0 0 6.3522 4.3758 -2.8372 N 0 0 0 0 0 0 6.3407 4.4971 -3.8428 H 0 0 0 0 0 0 7.0184 5.2057 -2.0010 N 0 0 0 0 0 0 6.7547 4.6809 -0.8184 C 0 0 0 0 0 0 7.2207 5.2593 0.3330 O 0 0 0 0 0 0 6.6514 4.8104 1.5110 C 0 0 0 0 0 0 5.8448 3.7116 1.5794 C 0 0 0 0 0 0 5.2454 3.3119 2.8147 C 0 0 0 0 0 0 4.7865 2.9970 3.8321 N 0 0 0 0 0 0 6.9894 5.6232 2.5811 N 0 0 0 0 0 0 4.8571 2.3460 -2.9348 C 0 0 0 0 0 0 5.0014 2.6146 -4.3235 O 0 0 0 0 0 0 4.1935 1.7586 -5.1150 C 0 0 0 0 0 0 0.2607 0.8476 -2.4862 C 0 0 0 0 0 0 0.9324 0.6196 -3.4044 N 0 0 0 0 0 0 -2.4925 1.7644 -2.7977 N 0 0 0 0 0 0 2.8622 0.6970 3.5590 H 0 0 0 0 0 0 1.9046 0.2958 4.9961 H 0 0 0 0 0 0 2.3549 -0.9658 3.8482 H 0 0 0 0 0 0 1.2031 2.3140 3.0160 H 0 0 0 0 0 0 0.1438 1.8516 4.3309 H 0 0 0 0 0 0 0.9292 3.5016 -0.1089 H 0 0 0 0 0 0 3.2688 4.2949 0.0536 H 0 0 0 0 0 0 4.6103 0.2169 0.5553 H 0 0 0 0 0 0 2.2785 -0.5695 0.4027 H 0 0 0 0 0 0 7.5660 6.4428 2.4409 H 0 0 0 0 0 0 6.6392 5.4919 3.5215 H 0 0 0 0 0 0 5.1948 1.3358 -2.6995 H 0 0 0 0 0 0 3.8105 2.4280 -2.6367 H 0 0 0 0 0 0 4.4488 0.7103 -4.9540 H 0 0 0 0 0 0 3.1345 1.8972 -4.8923 H 0 0 0 0 0 0 4.3449 1.9827 -6.1709 H 0 0 0 0 0 0 -3.4450 2.0984 -2.8575 H 0 0 0 0 0 0 -2.0410 1.5784 -3.6844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 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 40 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 50 1 0 0 0 34 51 1 0 0 0 35 36 1 0 0 0 35 52 1 0 0 0 35 53 1 0 0 0 36 37 1 0 0 0 37 54 1 0 0 0 37 55 1 0 0 0 37 56 1 0 0 0 38 39 3 0 0 0 40 57 1 0 0 0 40 58 1 0 0 0 M END > ZINC03669960 > 13_R_5_12_15_14 > 21_R_23_31_18_22 > 85.614 > 7.32752e-05 > 1 > 13_R_5_12_15_14 > 21_R_23_31_18_22 $$$$ ZINC03669961 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 3.2863 -4.5285 -1.3683 C 0 0 0 0 0 0 2.5493 -3.5190 -0.7028 O 0 0 0 0 0 0 1.2471 -3.3435 -1.2447 C 0 0 0 0 0 0 0.5235 -2.2068 -0.5773 C 0 0 0 0 0 0 1.0257 -0.9007 -0.2953 C 0 0 0 0 0 0 -0.0369 -0.2989 0.2884 C 0 0 0 0 0 0 -1.0936 -1.1632 0.3486 N 0 0 0 0 0 0 -0.7492 -2.3550 -0.1933 N 0 0 0 0 0 0 -2.0077 -0.9720 0.7352 H 0 0 0 0 0 0 -0.0113 0.9816 0.7301 O 0 0 0 0 0 0 1.1544 1.7053 0.5745 C 0 0 0 0 0 0 2.2705 1.1838 -0.0072 C 0 0 0 0 0 0 2.3603 -0.2533 -0.5246 C 0 0 2 0 0 0 3.1166 -0.7557 0.0797 H 0 0 0 0 0 0 2.7734 -0.3411 -1.9885 C 0 0 0 0 0 0 1.9441 0.1935 -2.9978 C 0 0 0 0 0 0 2.3231 0.1018 -4.3501 C 0 0 0 0 0 0 3.5382 -0.5209 -4.7076 C 0 0 0 0 0 0 4.3680 -1.0540 -3.6987 C 0 0 0 0 0 0 3.9864 -0.9654 -2.3465 C 0 0 0 0 0 0 3.9371 -0.6406 -6.1726 C 0 0 1 0 0 0 4.9396 -1.0673 -6.2170 H 0 0 0 0 0 0 2.9870 -1.5251 -6.9244 C 0 0 0 0 0 0 2.3766 -2.7173 -6.6495 C 0 0 0 0 0 0 1.6220 -3.0124 -7.7662 N 0 0 0 0 0 0 1.0561 -3.8485 -7.8475 H 0 0 0 0 0 0 1.7014 -2.0805 -8.7430 N 0 0 0 0 0 0 2.5244 -1.1924 -8.2163 C 0 0 0 0 0 0 2.8532 -0.0493 -8.8941 O 0 0 0 0 0 0 3.5418 0.9092 -8.1745 C 0 0 0 0 0 0 4.0270 0.6992 -6.9162 C 0 0 0 0 0 0 4.7157 1.7405 -6.2203 C 0 0 0 0 0 0 5.2874 2.6072 -5.7059 N 0 0 0 0 0 0 3.6570 2.0919 -8.8873 N 0 0 0 0 0 0 2.4134 -3.6052 -5.4476 C 0 0 0 0 0 0 1.6443 -4.7621 -5.7506 O 0 0 0 0 0 0 1.5820 -5.6718 -4.6657 C 0 0 0 0 0 0 3.4680 1.9531 -0.1297 C 0 0 0 0 0 0 4.4285 2.5993 -0.1780 N 0 0 0 0 0 0 1.0323 2.9910 1.0736 N 0 0 0 0 0 0 4.2662 -4.6328 -0.9024 H 0 0 0 0 0 0 2.7809 -5.4934 -1.3096 H 0 0 0 0 0 0 3.4404 -4.2751 -2.4181 H 0 0 0 0 0 0 0.6812 -4.2705 -1.1377 H 0 0 0 0 0 0 1.3195 -3.1376 -2.3126 H 0 0 0 0 0 0 1.0083 0.6674 -2.7364 H 0 0 0 0 0 0 1.6723 0.5029 -5.1147 H 0 0 0 0 0 0 5.3013 -1.5353 -3.9537 H 0 0 0 0 0 0 4.6292 -1.3828 -1.5843 H 0 0 0 0 0 0 4.1044 2.9251 -8.5259 H 0 0 0 0 0 0 3.2503 2.1796 -9.8096 H 0 0 0 0 0 0 3.4432 -3.8759 -5.2101 H 0 0 0 0 0 0 1.9957 -3.0808 -4.5877 H 0 0 0 0 0 0 1.1053 -5.2177 -3.7962 H 0 0 0 0 0 0 0.9940 -6.5440 -4.9518 H 0 0 0 0 0 0 2.5768 -6.0164 -4.3800 H 0 0 0 0 0 0 0.1672 3.3153 1.4838 H 0 0 0 0 0 0 1.7774 3.6758 1.0325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 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 40 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 50 1 0 0 0 34 51 1 0 0 0 35 36 1 0 0 0 35 52 1 0 0 0 35 53 1 0 0 0 36 37 1 0 0 0 37 54 1 0 0 0 37 55 1 0 0 0 37 56 1 0 0 0 38 39 3 0 0 0 40 57 1 0 0 0 40 58 1 0 0 0 M END > ZINC03669961 > 13_S_5_12_15_14 > 21_R_23_31_18_22 > 88.4396 > 4.70118e-05 > 1 > 13_S_5_12_15_14 > 21_R_23_31_18_22 $$$$ ZINC03669962 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 0.7126 -5.0865 -4.2961 C 0 0 0 0 0 0 0.9370 -4.3100 -5.4607 O 0 0 0 0 0 0 1.9747 -3.3541 -5.2847 C 0 0 0 0 0 0 2.0654 -2.5576 -6.5487 C 0 0 0 0 0 0 2.8503 -1.4982 -6.9160 C 0 0 0 0 0 0 2.4202 -1.1900 -8.2254 C 0 0 0 0 0 0 1.4604 -1.9742 -8.6796 N 0 0 0 0 0 0 1.2542 -2.8089 -7.6362 N 0 0 0 0 0 0 0.5558 -3.5427 -7.6474 H 0 0 0 0 0 0 2.9030 -0.1584 -8.9852 O 0 0 0 0 0 0 3.7283 0.7417 -8.3377 C 0 0 0 0 0 0 4.1976 0.5519 -7.0704 C 0 0 0 0 0 0 3.9348 -0.7095 -6.2381 C 0 0 1 0 0 0 4.8626 -1.2813 -6.2694 H 0 0 0 0 0 0 3.6035 -0.4319 -4.7771 C 0 0 0 0 0 0 4.5402 -0.7312 -3.7654 C 0 0 0 0 0 0 4.2113 -0.5276 -2.4117 C 0 0 0 0 0 0 2.9379 -0.0349 -2.0563 C 0 0 0 0 0 0 2.0105 0.2886 -3.0696 C 0 0 0 0 0 0 2.3464 0.1037 -4.4228 C 0 0 0 0 0 0 2.5464 0.0929 -0.5907 C 0 0 2 0 0 0 3.4484 0.0109 0.0166 H 0 0 0 0 0 0 1.5819 -0.9959 -0.2226 C 0 0 0 0 0 0 1.5854 -2.3548 -0.3782 C 0 0 0 0 0 0 0.3983 -2.7938 0.1708 N 0 0 0 0 0 0 0.1255 -3.7686 0.2005 H 0 0 0 0 0 0 -0.3727 -1.8017 0.6696 N 0 0 0 0 0 0 0.3549 -0.7277 0.4226 C 0 0 0 0 0 0 -0.0905 0.5175 0.7751 O 0 0 0 0 0 0 0.7116 1.5825 0.4111 C 0 0 0 0 0 0 1.9102 1.4412 -0.2262 C 0 0 0 0 0 0 2.6930 2.5876 -0.5655 C 0 0 0 0 0 0 3.3097 3.5399 -0.7995 N 0 0 0 0 0 0 0.1384 2.7919 0.7703 N 0 0 0 0 0 0 2.5846 -3.2881 -0.9836 C 0 0 0 0 0 0 2.0460 -4.6018 -0.9082 O 0 0 0 0 0 0 2.9765 -5.5878 -1.3230 C 0 0 0 0 0 0 5.0417 1.5255 -6.4521 C 0 0 0 0 0 0 5.7551 2.3156 -5.9945 N 0 0 0 0 0 0 3.9983 1.8441 -9.1326 N 0 0 0 0 0 0 0.4507 -4.4597 -3.4420 H 0 0 0 0 0 0 -0.1119 -5.7781 -4.4694 H 0 0 0 0 0 0 1.5944 -5.6751 -4.0423 H 0 0 0 0 0 0 2.9250 -3.8483 -5.0788 H 0 0 0 0 0 0 1.7464 -2.6986 -4.4432 H 0 0 0 0 0 0 5.5137 -1.1257 -4.0200 H 0 0 0 0 0 0 4.9353 -0.7726 -1.6477 H 0 0 0 0 0 0 1.0275 0.6589 -2.8131 H 0 0 0 0 0 0 1.6204 0.3409 -5.1885 H 0 0 0 0 0 0 -0.7629 2.8193 1.2294 H 0 0 0 0 0 0 0.5574 3.6932 0.5776 H 0 0 0 0 0 0 2.7731 -3.0203 -2.0239 H 0 0 0 0 0 0 3.5283 -3.2208 -0.4402 H 0 0 0 0 0 0 2.5070 -6.5713 -1.2951 H 0 0 0 0 0 0 3.3211 -5.4072 -2.3420 H 0 0 0 0 0 0 3.8442 -5.6121 -0.6622 H 0 0 0 0 0 0 4.5359 2.6432 -8.8208 H 0 0 0 0 0 0 3.5760 1.9337 -10.0477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 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 40 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 50 1 0 0 0 34 51 1 0 0 0 35 36 1 0 0 0 35 52 1 0 0 0 35 53 1 0 0 0 36 37 1 0 0 0 37 54 1 0 0 0 37 55 1 0 0 0 37 56 1 0 0 0 38 39 3 0 0 0 40 57 1 0 0 0 40 58 1 0 0 0 M END > ZINC03669962 > 13_R_5_12_15_14 > 21_S_23_31_18_22 > 83.7203 > 7.17424e-05 > 1 > 13_R_5_12_15_14 > 21_S_23_31_18_22 $$$$ ZINC03669963 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 6.2196 2.1187 1.6712 C 0 0 0 0 0 0 5.1037 1.9410 0.8154 O 0 0 0 0 0 0 3.9943 2.7370 1.2101 C 0 0 0 0 0 0 2.7771 2.4338 0.3762 C 0 0 0 0 0 0 2.1984 1.1566 0.0989 C 0 0 0 0 0 0 1.1363 1.4775 -0.6765 C 0 0 0 0 0 0 1.0680 2.8311 -0.8470 N 0 0 0 0 0 0 2.0884 3.4315 -0.1912 N 0 0 0 0 0 0 0.3735 3.3398 -1.3764 H 0 0 0 0 0 0 0.2726 0.5528 -1.1637 O 0 0 0 0 0 0 0.3629 -0.7389 -0.6828 C 0 0 0 0 0 0 1.3904 -1.1500 0.1110 C 0 0 0 0 0 0 2.5718 -0.2478 0.4761 C 0 0 2 0 0 0 3.4078 -0.5729 -0.1441 H 0 0 0 0 0 0 2.9895 -0.3665 1.9343 C 0 0 0 0 0 0 2.1218 0.0624 2.9610 C 0 0 0 0 0 0 2.5074 -0.0590 4.3081 C 0 0 0 0 0 0 3.7597 -0.6191 4.6401 C 0 0 0 0 0 0 4.6290 -1.0421 3.6138 C 0 0 0 0 0 0 4.2458 -0.9140 2.2665 C 0 0 0 0 0 0 4.1593 -0.7863 6.0979 C 0 0 2 0 0 0 5.1463 -1.2487 6.1288 H 0 0 0 0 0 0 3.1857 -1.6527 6.8388 C 0 0 0 0 0 0 2.4805 -2.7820 6.5256 C 0 0 0 0 0 0 1.7592 -3.0897 7.6610 N 0 0 0 0 0 0 1.1404 -3.8894 7.7209 H 0 0 0 0 0 0 1.9449 -2.2217 8.6827 N 0 0 0 0 0 0 2.8038 -1.3621 8.1661 C 0 0 0 0 0 0 3.2329 -0.2740 8.8796 O 0 0 0 0 0 0 3.8875 0.7064 8.1560 C 0 0 0 0 0 0 4.2963 0.5344 6.8653 C 0 0 0 0 0 0 4.9321 1.5939 6.1452 C 0 0 0 0 0 0 5.4627 2.4621 5.5888 N 0 0 0 0 0 0 4.0481 1.8650 8.8990 N 0 0 0 0 0 0 2.3942 -3.5963 5.2725 C 0 0 0 0 0 0 1.5473 -4.7055 5.5444 O 0 0 0 0 0 0 1.3343 -5.5041 4.3917 C 0 0 0 0 0 0 1.4341 -2.4750 0.6472 C 0 0 0 0 0 0 1.4379 -3.5567 1.0668 N 0 0 0 0 0 0 -0.7110 -1.5155 -1.0837 N 0 0 0 0 0 0 6.5529 3.1574 1.6792 H 0 0 0 0 0 0 5.9846 1.8190 2.6937 H 0 0 0 0 0 0 7.0486 1.5018 1.3251 H 0 0 0 0 0 0 4.2603 3.7921 1.1278 H 0 0 0 0 0 0 3.7631 2.5535 2.2607 H 0 0 0 0 0 0 1.1591 0.4891 2.7164 H 0 0 0 0 0 0 1.8320 0.2639 5.0883 H 0 0 0 0 0 0 5.5928 -1.4698 3.8506 H 0 0 0 0 0 0 4.9241 -1.2357 1.4890 H 0 0 0 0 0 0 3.6840 1.9248 9.8412 H 0 0 0 0 0 0 4.4632 2.7139 8.5370 H 0 0 0 0 0 0 1.9836 -2.9921 4.4619 H 0 0 0 0 0 0 3.3869 -3.9330 4.9704 H 0 0 0 0 0 0 2.2743 -5.8955 4.0002 H 0 0 0 0 0 0 0.6968 -6.3514 4.6439 H 0 0 0 0 0 0 0.8386 -4.9358 3.6033 H 0 0 0 0 0 0 -1.4396 -1.1355 -1.6728 H 0 0 0 0 0 0 -0.8273 -2.4860 -0.8204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 1 0 0 0 4 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 40 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 3 0 0 0 34 50 1 0 0 0 34 51 1 0 0 0 35 36 1 0 0 0 35 52 1 0 0 0 35 53 1 0 0 0 36 37 1 0 0 0 37 54 1 0 0 0 37 55 1 0 0 0 37 56 1 0 0 0 38 39 3 0 0 0 40 57 1 0 0 0 40 58 1 0 0 0 M END > ZINC03669963 > 13_S_5_12_15_14 > 21_S_23_31_18_22 > 85.614 > 0.000111128 > 1 > 13_S_5_12_15_14 > 21_S_23_31_18_22 $$$$ ZINC03807185 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.1364 6.1693 0.3768 C 0 0 0 0 0 0 2.6198 5.5627 1.6957 C 0 0 0 0 0 0 2.8587 4.1688 1.7695 C 0 0 0 0 0 0 3.3824 3.6591 2.9686 C 0 0 0 0 0 0 3.6861 4.4167 4.0316 N 0 0 0 0 0 0 3.4217 5.7302 3.9949 C 0 0 0 0 0 0 2.8644 6.3493 2.8657 C 0 0 0 0 0 0 2.5963 7.7333 3.0155 C 0 0 0 0 0 0 2.8978 8.4085 4.1240 N 0 0 0 0 0 0 3.4548 7.7075 5.0861 C 0 0 0 0 0 0 3.7258 6.4269 5.1033 N 0 0 0 0 0 0 3.7691 8.3966 6.2184 N 0 0 0 0 0 0 1.9924 8.5080 2.1063 N 0 0 0 0 0 0 2.5788 3.2297 0.5925 C 0 0 0 0 0 0 2.4314 1.8096 0.9065 N 0 0 0 0 0 0 3.6219 1.0034 0.6501 C 0 0 0 0 0 0 1.2439 1.2571 1.2793 C 0 0 0 0 0 0 0.2197 2.0477 1.8529 C 0 0 0 0 0 0 -1.0212 1.4816 2.2048 C 0 0 0 0 0 0 -1.2739 0.1102 1.9941 C 0 0 0 0 0 0 -0.2553 -0.6853 1.4224 C 0 0 0 0 0 0 0.9887 -0.1204 1.0788 C 0 0 0 0 0 0 -2.6258 -0.4658 2.3273 C 0 0 0 0 0 0 -3.6085 0.2710 2.4268 O 0 0 0 0 0 0 -2.6457 -1.7772 2.5578 N 0 0 0 0 0 0 -3.7335 -2.6192 3.0184 C 0 0 1 0 0 0 -4.4717 -2.0199 3.5530 H 0 0 0 0 0 0 -4.4110 -3.3518 1.8311 C 0 0 0 0 0 0 -5.1254 -2.4236 0.8191 C 0 0 0 0 0 0 -5.8151 -3.1771 -0.3196 C 0 0 0 0 0 0 -7.0397 -2.9766 -0.4835 O 0 0 0 0 0 0 -3.0628 -3.5601 4.0357 C 0 0 0 0 0 0 -1.8350 -3.7854 3.8729 O 0 0 0 0 0 0 1.0747 6.4109 0.4311 H 0 0 0 0 0 0 2.7018 7.0681 0.1323 H 0 0 0 0 0 0 2.2804 5.5168 -0.4817 H 0 0 0 0 0 0 3.5897 2.6052 3.0818 H 0 0 0 0 0 0 3.3169 9.2869 6.3365 H 0 0 0 0 0 0 3.9393 7.8345 7.0364 H 0 0 0 0 0 0 1.3669 8.0633 1.4555 H 0 0 0 0 0 0 1.6880 9.4043 2.4532 H 0 0 0 0 0 0 3.3685 3.3633 -0.1482 H 0 0 0 0 0 0 1.6563 3.5378 0.0986 H 0 0 0 0 0 0 3.5571 0.5283 -0.3295 H 0 0 0 0 0 0 4.5301 1.6065 0.6776 H 0 0 0 0 0 0 3.7287 0.2226 1.4047 H 0 0 0 0 0 0 0.3644 3.1000 2.0370 H 0 0 0 0 0 0 -1.7948 2.1022 2.6338 H 0 0 0 0 0 0 -0.4274 -1.7359 1.2321 H 0 0 0 0 0 0 1.7264 -0.7689 0.6335 H 0 0 0 0 0 0 -1.7814 -2.2951 2.6894 H 0 0 0 0 0 0 -3.6723 -3.9593 1.3066 H 0 0 0 0 0 0 -5.1402 -4.0581 2.2295 H 0 0 0 0 0 0 -5.8633 -1.8107 1.3357 H 0 0 0 0 0 0 -4.4124 -1.7384 0.3648 H 0 0 0 0 0 0 -5.1074 -3.9131 -1.0431 O 0 5 0 0 0 0 -3.7468 -3.9830 4.9919 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 38 1 0 0 0 12 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 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC03807185 > 26_S_25_32_28_27 > -136.741 > 4.77294e-05 > 1 > 26_S_25_32_28_27 $$$$ ZINC03807185 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 2.2051 5.1188 0.7895 C 0 0 0 0 0 0 2.5039 3.9627 1.7431 C 0 0 0 0 0 0 3.4119 2.9448 1.3527 C 0 0 0 0 0 0 3.7833 2.0030 2.3252 C 0 0 0 0 0 0 3.2828 1.9767 3.5703 N 0 0 0 0 0 0 2.2880 2.8176 3.8720 C 0 0 0 0 0 0 1.8702 3.8281 3.0174 C 0 0 0 0 0 0 0.7833 4.5905 3.5020 C 0 0 0 0 0 0 0.2402 4.3814 4.6942 N 0 0 0 0 0 0 0.6404 3.3355 5.3959 C 0 0 0 0 0 0 -0.0290 3.0283 6.5362 N 0 0 0 0 0 0 0.1656 5.5675 2.8266 N 0 0 0 0 0 0 3.8431 2.7025 -0.1013 C 0 0 0 0 0 0 2.7570 2.3036 -1.0149 N 0 0 0 0 0 0 2.9455 2.6631 -2.4134 C 0 0 0 0 0 0 1.5353 1.9612 -0.5374 C 0 0 0 0 0 0 0.4271 2.8006 -0.7789 C 0 0 0 0 0 0 -0.7001 2.7305 0.0628 C 0 0 0 0 0 0 -0.7452 1.7950 1.1194 C 0 0 0 0 0 0 0.2776 0.8266 1.2214 C 0 0 0 0 0 0 1.4049 0.8991 0.3830 C 0 0 0 0 0 0 -1.7794 1.9385 2.1998 C 0 0 0 0 0 0 -2.2290 3.0596 2.4509 O 0 0 0 0 0 0 -2.1195 0.8229 2.8453 N 0 0 0 0 0 0 -2.9200 0.6982 4.0552 C 0 0 1 0 0 0 -3.8682 1.2162 3.9075 H 0 0 0 0 0 0 -3.1759 -0.8087 4.3201 C 0 0 0 0 0 0 -3.7941 -1.6127 3.1431 C 0 0 0 0 0 0 -2.8053 -2.1917 2.1227 C 0 0 0 0 0 0 -3.2269 -3.1230 1.4062 O 0 0 0 0 0 0 -2.1826 1.3393 5.2467 C 0 0 0 0 0 0 -1.1256 0.8218 5.6813 O 0 0 0 0 0 0 1.1863 5.0703 0.4110 H 0 0 0 0 0 0 2.3348 6.0719 1.3029 H 0 0 0 0 0 0 2.8669 5.1407 -0.0735 H 0 0 0 0 0 0 4.4605 1.1979 2.0823 H 0 0 0 0 0 0 -0.9685 3.4174 6.4786 H 0 0 0 0 0 0 -0.3280 2.0390 6.4482 H 0 0 0 0 0 0 -0.0420 5.2792 1.8841 H 0 0 0 0 0 0 -0.7012 5.7786 3.3027 H 0 0 0 0 0 0 4.5934 1.9108 -0.1211 H 0 0 0 0 0 0 4.3485 3.5917 -0.4788 H 0 0 0 0 0 0 2.8034 3.7341 -2.5605 H 0 0 0 0 0 0 3.9483 2.3976 -2.7495 H 0 0 0 0 0 0 2.2319 2.1333 -3.0469 H 0 0 0 0 0 0 0.4875 3.5962 -1.5051 H 0 0 0 0 0 0 -1.4976 3.4518 -0.0418 H 0 0 0 0 0 0 0.2421 0.0714 1.9965 H 0 0 0 0 0 0 2.2172 0.2078 0.5462 H 0 0 0 0 0 0 -1.7627 -0.0801 2.4984 H 0 0 0 0 0 0 -2.2446 -1.2935 4.6202 H 0 0 0 0 0 0 -3.8332 -0.8949 5.1846 H 0 0 0 0 0 0 -4.3395 -2.4626 3.5520 H 0 0 0 0 0 0 -4.5266 -1.0076 2.6107 H 0 0 0 0 0 0 -1.6605 -1.6889 2.0471 O 0 5 0 0 0 0 -2.5597 2.4432 5.7010 O 0 5 0 0 0 0 1.7136 2.6388 5.0579 N 0 3 0 0 0 0 1.9949 1.8190 5.5927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 57 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 57 2 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 3 55 -1 56 -1 57 1 M END > ZINC03807185 > 25_S_24_31_27_26 > -288.815 > 0.000100844 > 1 > 25_S_24_31_27_26 $$$$ ZINC03807206 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.8266 1.5119 1.5449 C 0 0 0 0 0 0 -0.0660 1.1198 0.2663 C 0 0 2 0 0 0 -0.0390 0.0300 0.2260 H 0 0 0 0 0 0 1.3915 1.6245 0.2531 C 0 0 0 0 0 0 2.2810 0.9717 1.3230 C 0 0 0 0 0 0 3.6699 1.3704 1.1818 N 0 0 0 0 0 0 4.2590 2.4192 1.8779 C 0 0 0 0 0 0 5.5852 2.5173 1.5456 C 0 0 0 0 0 0 5.8482 1.4935 0.5776 C 0 0 0 0 0 0 4.6290 0.7955 0.3533 C 0 0 0 0 0 0 4.6534 -0.2491 -0.5841 C 0 0 0 0 0 0 5.7979 -0.5639 -1.2046 N 0 0 0 0 0 0 6.8648 0.1611 -0.8930 C 0 0 0 0 0 0 6.9873 1.1787 -0.0487 N 0 0 0 0 0 0 8.0053 -0.1815 -1.5466 N 0 0 0 0 0 0 3.5749 -0.9693 -0.9143 N 0 0 0 0 0 0 -0.8126 1.5942 -0.9711 C 0 0 0 0 0 0 -1.0289 2.9716 -1.1935 C 0 0 0 0 0 0 -1.7257 3.4081 -2.3365 C 0 0 0 0 0 0 -2.2083 2.4748 -3.2824 C 0 0 0 0 0 0 -1.9981 1.0980 -3.0520 C 0 0 0 0 0 0 -1.3027 0.6592 -1.9077 C 0 0 0 0 0 0 -2.9770 2.9258 -4.4954 C 0 0 0 0 0 0 -3.7980 2.1772 -5.0287 O 0 0 0 0 0 0 -2.6437 4.1292 -4.9590 N 0 0 0 0 0 0 -3.0701 4.7979 -6.1740 C 0 0 1 0 0 0 -3.4594 4.0720 -6.8890 H 0 0 0 0 0 0 -4.1515 5.8651 -5.8641 C 0 0 0 0 0 0 -5.4790 5.2969 -5.3074 C 0 0 0 0 0 0 -6.5316 6.3718 -5.0312 C 0 0 0 0 0 0 -7.6171 6.2872 -5.6487 O 0 0 0 0 0 0 -1.7683 5.3823 -6.7519 C 0 0 0 0 0 0 -0.8571 5.6572 -5.9284 O 0 0 0 0 0 0 -0.8703 2.5940 1.6707 H 0 0 0 0 0 0 -1.8537 1.1467 1.5060 H 0 0 0 0 0 0 -0.3678 1.0893 2.4376 H 0 0 0 0 0 0 1.8176 1.4186 -0.7302 H 0 0 0 0 0 0 1.4150 2.7096 0.3612 H 0 0 0 0 0 0 1.9428 1.2511 2.3211 H 0 0 0 0 0 0 2.2191 -0.1158 1.2747 H 0 0 0 0 0 0 3.6774 3.0168 2.5671 H 0 0 0 0 0 0 6.3131 3.2226 1.9125 H 0 0 0 0 0 0 7.8755 -0.7379 -2.3753 H 0 0 0 0 0 0 8.7264 0.5198 -1.5592 H 0 0 0 0 0 0 2.6807 -0.5210 -0.7873 H 0 0 0 0 0 0 3.6635 -1.4961 -1.7694 H 0 0 0 0 0 0 -0.6688 3.7069 -0.4900 H 0 0 0 0 0 0 -1.8948 4.4664 -2.4846 H 0 0 0 0 0 0 -2.3789 0.3800 -3.7646 H 0 0 0 0 0 0 -1.1564 -0.3997 -1.7581 H 0 0 0 0 0 0 -1.8024 4.5913 -4.6272 H 0 0 0 0 0 0 -3.7506 6.5998 -5.1644 H 0 0 0 0 0 0 -4.3661 6.4190 -6.7787 H 0 0 0 0 0 0 -5.8914 4.5675 -6.0037 H 0 0 0 0 0 0 -5.3028 4.7705 -4.3712 H 0 0 0 0 0 0 -6.2601 7.2448 -4.1768 O 0 5 0 0 0 0 -1.6642 5.4829 -7.9930 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC03807206 > 2_R_17_4_1_3 > 26_S_25_32_28_27 > -86.7412 > 6.39838e-05 > 1 > 2_R_17_4_1_3 > 26_S_25_32_28_27 $$$$ ZINC03807206 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -1.7590 0.3289 2.2675 C 0 0 0 0 0 0 -0.4697 0.4991 1.4506 C 0 0 2 0 0 0 0.0326 -0.4689 1.4433 H 0 0 0 0 0 0 0.4948 1.5152 2.1174 C 0 0 0 0 0 0 1.9131 1.6529 1.5054 C 0 0 0 0 0 0 1.9665 2.3392 0.2163 N 0 0 0 0 0 0 1.6285 3.6812 0.0359 C 0 0 0 0 0 0 1.8221 4.0470 -1.2647 C 0 0 0 0 0 0 2.2424 2.8838 -1.9589 C 0 0 0 0 0 0 2.3356 1.8203 -1.0288 C 0 0 0 0 0 0 2.7185 0.5716 -1.5495 C 0 0 0 0 0 0 2.9334 0.4055 -2.8663 N 0 0 0 0 0 0 2.7902 1.4579 -3.6823 C 0 0 0 0 0 0 2.9264 1.2656 -5.0262 N 0 0 0 0 0 0 2.8452 -0.5318 -0.7940 N 0 0 0 0 0 0 -0.7938 0.8618 0.0114 C 0 0 0 0 0 0 -1.3322 2.1289 -0.2970 C 0 0 0 0 0 0 -1.4525 2.5392 -1.6358 C 0 0 0 0 0 0 -1.0322 1.6908 -2.6822 C 0 0 0 0 0 0 -0.6249 0.3747 -2.3754 C 0 0 0 0 0 0 -0.5080 -0.0411 -1.0345 C 0 0 0 0 0 0 -0.9928 2.1732 -4.1040 C 0 0 0 0 0 0 -1.1703 1.3786 -5.0286 O 0 0 0 0 0 0 -0.6482 3.4559 -4.2625 N 0 0 0 0 0 0 -0.2982 4.1255 -5.5082 C 0 0 1 0 0 0 -0.9899 3.8218 -6.2947 H 0 0 0 0 0 0 -0.3737 5.6653 -5.2866 C 0 0 0 0 0 0 -1.6420 6.1989 -4.5626 C 0 0 0 0 0 0 -1.5913 6.1963 -3.0289 C 0 0 0 0 0 0 -2.5218 6.7742 -2.4315 O 0 0 0 0 0 0 1.1348 3.7041 -5.8927 C 0 0 0 0 0 0 2.1019 4.2353 -5.3043 O 0 0 0 0 0 0 -2.3246 1.2600 2.3197 H 0 0 0 0 0 0 -2.4078 -0.4229 1.8167 H 0 0 0 0 0 0 -1.5457 0.0116 3.2881 H 0 0 0 0 0 0 0.0219 2.4963 2.1697 H 0 0 0 0 0 0 0.6247 1.2113 3.1567 H 0 0 0 0 0 0 2.5331 2.2288 2.1938 H 0 0 0 0 0 0 2.3922 0.6795 1.4367 H 0 0 0 0 0 0 1.2572 4.2868 0.8502 H 0 0 0 0 0 0 1.5859 5.0053 -1.7206 H 0 0 0 0 0 0 2.7154 0.3413 -5.3473 H 0 0 0 0 0 0 2.4304 1.9694 -5.6122 H 0 0 0 0 0 0 2.2882 -0.5327 0.0437 H 0 0 0 0 0 0 2.8416 -1.3936 -1.3148 H 0 0 0 0 0 0 -1.6000 2.8279 0.4812 H 0 0 0 0 0 0 -1.8197 3.5337 -1.8493 H 0 0 0 0 0 0 -0.3470 -0.2937 -3.1779 H 0 0 0 0 0 0 -0.1402 -1.0331 -0.8216 H 0 0 0 0 0 0 -0.5301 4.0505 -3.4374 H 0 0 0 0 0 0 0.4972 6.0164 -4.7301 H 0 0 0 0 0 0 -0.2940 6.1484 -6.2595 H 0 0 0 0 0 0 -1.8033 7.2351 -4.8567 H 0 0 0 0 0 0 -2.5248 5.6478 -4.8843 H 0 0 0 0 0 0 -0.6536 5.5915 -2.4600 O 0 5 0 0 0 0 1.3110 2.6804 -6.5895 O 0 5 0 0 0 0 2.5236 2.6709 -3.2293 N 0 3 0 0 0 0 2.3889 3.4495 -3.9378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 57 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 57 2 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 3 55 -1 56 -1 57 1 M END > ZINC03807206 > 2_R_16_4_1_3 > 25_S_24_31_27_26 > -212.963 > 8.83793e-05 > 1 > 2_R_16_4_1_3 > 25_S_24_31_27_26 $$$$ ZINC03807210 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.9442 -1.7261 -4.3773 C 0 0 0 0 0 0 -2.9143 -0.9048 -3.2335 C 0 0 0 0 0 0 -3.9962 -0.0458 -2.9688 C 0 0 0 0 0 0 -5.1244 0.0262 -3.8372 C 0 0 0 0 0 0 -6.0344 0.9935 -3.2986 C 0 0 0 0 0 0 -5.4638 1.4714 -2.1490 C 0 0 0 0 0 0 -4.2377 0.8531 -1.9366 N 0 0 0 0 0 0 -3.3603 1.1165 -0.8126 C 0 0 0 0 0 0 -2.5133 2.3784 -1.0459 C 0 0 0 0 0 0 -1.4694 2.6226 0.0618 C 0 0 2 0 0 0 -0.8633 1.7255 0.2011 H 0 0 0 0 0 0 -2.1047 3.0681 1.4126 C 0 0 0 0 0 0 -1.7813 4.5693 1.6262 C 0 0 0 0 0 0 -0.7220 4.8429 0.6013 C 0 0 0 0 0 0 -0.5482 3.7757 -0.2581 C 0 0 0 0 0 0 0.4517 3.9077 -1.2277 C 0 0 0 0 0 0 1.1789 5.0344 -1.3075 N 0 0 0 0 0 0 0.8941 5.9894 -0.4285 C 0 0 0 0 0 0 -0.0055 5.9760 0.5446 N 0 0 0 0 0 0 1.6395 7.1199 -0.5165 N 0 0 0 0 0 0 0.7441 2.9346 -2.0891 N 0 0 0 0 0 0 -5.1247 -0.8085 -4.9774 C 0 0 0 0 0 0 -4.0567 -1.6923 -5.2493 C 0 0 0 0 0 0 -4.1002 -2.5536 -6.4831 C 0 0 0 0 0 0 -4.7351 -2.1878 -7.4736 O 0 0 0 0 0 0 -3.4844 -3.7286 -6.3703 N 0 0 0 0 0 0 -3.4709 -4.8495 -7.2920 C 0 0 1 0 0 0 -4.3032 -4.7737 -7.9930 H 0 0 0 0 0 0 -2.1304 -4.9065 -8.0692 C 0 0 0 0 0 0 -1.8727 -3.6987 -9.0018 C 0 0 0 0 0 0 -0.5573 -3.7996 -9.7761 C 0 0 0 0 0 0 -0.6239 -3.8129 -11.0261 O 0 0 0 0 0 0 -3.7169 -6.0751 -6.3934 C 0 0 0 0 0 0 -3.3306 -5.9886 -5.1989 O 0 0 0 0 0 0 -2.1120 -2.3853 -4.5912 H 0 0 0 0 0 0 -2.0636 -0.9465 -2.5738 H 0 0 0 0 0 0 -6.9823 1.2748 -3.7317 H 0 0 0 0 0 0 -5.8377 2.2119 -1.4579 H 0 0 0 0 0 0 -2.7184 0.2485 -0.6577 H 0 0 0 0 0 0 -3.9720 1.2103 0.0843 H 0 0 0 0 0 0 -3.1610 3.2494 -1.1535 H 0 0 0 0 0 0 -2.0039 2.2662 -2.0039 H 0 0 0 0 0 0 -1.6197 2.5040 2.2102 H 0 0 0 0 0 0 -3.1713 2.8605 1.4929 H 0 0 0 0 0 0 -1.4245 4.7808 2.6342 H 0 0 0 0 0 0 -2.6473 5.1976 1.4182 H 0 0 0 0 0 0 2.4858 7.0366 -1.0530 H 0 0 0 0 0 0 1.6383 7.7061 0.2989 H 0 0 0 0 0 0 0.0920 2.1799 -2.2328 H 0 0 0 0 0 0 1.3377 3.1623 -2.8710 H 0 0 0 0 0 0 -5.9573 -0.7833 -5.6647 H 0 0 0 0 0 0 -3.1991 -4.0689 -5.4575 H 0 0 0 0 0 0 -1.3028 -5.0029 -7.3651 H 0 0 0 0 0 0 -2.1134 -5.8182 -8.6674 H 0 0 0 0 0 0 -2.6938 -3.5955 -9.7104 H 0 0 0 0 0 0 -1.8395 -2.7759 -8.4254 H 0 0 0 0 0 0 0.5054 -3.8233 -9.1158 O 0 5 0 0 0 0 -4.3383 -7.0471 -6.8741 O 0 5 0 0 0 0 1 23 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 22 2 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 33 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC03807210 > 10_S_15_9_12_11 > 27_S_26_33_29_28 > -113.756 > 9.69999e-05 > 1 > 10_S_15_9_12_11 > 27_S_26_33_29_28 $$$$ ZINC03807210 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.9246 -1.8568 -3.3264 C 0 0 0 0 0 0 -4.3038 -1.2147 -2.1403 C 0 0 0 0 0 0 -5.2525 -0.1847 -2.2027 C 0 0 0 0 0 0 -5.9858 0.1083 -3.3866 C 0 0 0 0 0 0 -6.9510 1.1156 -3.0457 C 0 0 0 0 0 0 -6.6486 1.5333 -1.7724 C 0 0 0 0 0 0 -5.5567 0.8153 -1.3012 N 0 0 0 0 0 0 -4.7082 1.1450 -0.1705 C 0 0 0 0 0 0 -3.4956 1.9377 -0.7243 C 0 0 0 0 0 0 -2.0981 1.6284 -0.1267 C 0 0 2 0 0 0 -2.1038 0.7262 0.4871 H 0 0 0 0 0 0 -1.5656 2.8672 0.6465 C 0 0 0 0 0 0 -0.7318 3.7029 -0.3621 C 0 0 0 0 0 0 -0.3626 2.6804 -1.3996 C 0 0 0 0 0 0 -1.0618 1.5056 -1.2300 C 0 0 0 0 0 0 -0.7080 0.4261 -2.0547 C 0 0 0 0 0 0 0.2274 0.5892 -2.9903 N 0 0 0 0 0 0 0.7443 1.7918 -3.2105 C 0 0 0 0 0 0 1.5659 1.9704 -4.2735 N 0 0 0 0 0 0 -1.2241 -0.7885 -1.9006 N 0 0 0 0 0 0 -5.5927 -0.5670 -4.5681 C 0 0 0 0 0 0 -4.4924 -1.4541 -4.5531 C 0 0 0 0 0 0 -3.8375 -1.8945 -5.8248 C 0 0 0 0 0 0 -4.4706 -2.4031 -6.7489 O 0 0 0 0 0 0 -2.5296 -1.6393 -5.8156 N 0 0 0 0 0 0 -1.4687 -2.4185 -6.4164 C 0 0 1 0 0 0 -1.8791 -3.2995 -6.9129 H 0 0 0 0 0 0 -0.6057 -1.5987 -7.4249 C 0 0 0 0 0 0 -0.8194 -0.0600 -7.5466 C 0 0 0 0 0 0 0.0534 0.7791 -6.6161 C 0 0 0 0 0 0 1.2512 0.4706 -6.4362 O 0 0 0 0 0 0 -0.6515 -2.9178 -5.2045 C 0 0 0 0 0 0 -0.7693 -2.2813 -4.1218 O 0 0 0 0 0 0 -3.1244 -2.5888 -3.3158 H 0 0 0 0 0 0 -3.8087 -1.4597 -1.2135 H 0 0 0 0 0 0 -7.6963 1.5261 -3.7102 H 0 0 0 0 0 0 -7.0712 2.3477 -1.2022 H 0 0 0 0 0 0 -4.3993 0.2193 0.3161 H 0 0 0 0 0 0 -5.2690 1.7268 0.5613 H 0 0 0 0 0 0 -3.7175 3.0049 -0.6882 H 0 0 0 0 0 0 -3.4233 1.7471 -1.7976 H 0 0 0 0 0 0 -0.8807 2.5016 1.4133 H 0 0 0 0 0 0 -2.3337 3.4406 1.1665 H 0 0 0 0 0 0 0.1458 4.1568 0.0986 H 0 0 0 0 0 0 -1.3363 4.4831 -0.8257 H 0 0 0 0 0 0 1.7897 1.0679 -4.7035 H 0 0 0 0 0 0 0.9421 2.1492 -5.0813 H 0 0 0 0 0 0 -2.2271 -0.7890 -1.9806 H 0 0 0 0 0 0 -0.8861 -1.4011 -2.6728 H 0 0 0 0 0 0 -6.0438 -0.3129 -5.5157 H 0 0 0 0 0 0 -2.1549 -1.2854 -4.9412 H 0 0 0 0 0 0 0.4520 -1.8143 -7.2599 H 0 0 0 0 0 0 -0.8034 -2.0198 -8.4093 H 0 0 0 0 0 0 -0.5396 0.2444 -8.5538 H 0 0 0 0 0 0 -1.8655 0.2220 -7.4377 H 0 0 0 0 0 0 -0.4141 1.8023 -6.0625 O 0 5 0 0 0 0 -0.0008 -3.9730 -5.3390 O 0 5 0 0 0 0 0.5346 2.8320 -2.3882 N 0 3 0 0 0 0 1.0001 3.7215 -2.5607 H 0 0 0 0 0 0 1 22 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 21 2 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 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 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 58 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 58 2 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 58 59 1 0 0 0 M CHG 3 56 -1 57 -1 58 1 M END > ZINC03807210 > 10_S_15_9_12_11 > 26_S_25_32_28_27 > -197.334 > 9.91163e-05 > 1 > 10_S_15_9_12_11 > 26_S_25_32_28_27 $$$$ ZINC03807211 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.9084 0.0411 -2.4206 C 0 0 0 0 0 0 0.2341 -0.4611 -1.5169 C 0 0 2 0 0 0 1.1698 -0.1912 -2.0100 H 0 0 0 0 0 0 0.2590 -2.0070 -1.4261 C 0 0 0 0 0 0 0.3117 -2.6472 -2.7295 N 0 0 0 0 0 0 -0.7506 -3.2951 -3.3497 C 0 0 0 0 0 0 -0.3576 -3.7691 -4.5730 C 0 0 0 0 0 0 1.0208 -3.4091 -4.7293 C 0 0 0 0 0 0 1.4278 -2.7132 -3.5541 C 0 0 0 0 0 0 2.7389 -2.2294 -3.3988 C 0 0 0 0 0 0 3.6768 -2.4228 -4.4315 C 0 0 0 0 0 0 3.3066 -3.1111 -5.6103 C 0 0 0 0 0 0 1.9844 -3.5905 -5.7465 C 0 0 0 0 0 0 4.2833 -3.2945 -6.7418 C 0 0 0 0 0 0 3.8756 -3.4204 -7.8978 O 0 0 0 0 0 0 5.5618 -3.3775 -6.3795 N 0 0 0 0 0 0 6.7290 -3.6702 -7.1912 C 0 0 1 0 0 0 6.4311 -4.1775 -8.1097 H 0 0 0 0 0 0 7.5019 -2.3705 -7.5361 C 0 0 0 0 0 0 6.7193 -1.3648 -8.4145 C 0 0 0 0 0 0 7.5198 -0.1077 -8.7594 C 0 0 0 0 0 0 7.7436 0.1194 -9.9699 O 0 0 0 0 0 0 7.5375 -4.6675 -6.3420 C 0 0 0 0 0 0 7.4054 -4.5852 -5.0934 O 0 0 0 0 0 0 0.2111 0.2874 -0.1524 C 0 0 2 0 0 0 -0.8170 0.4011 0.1951 H 0 0 0 0 0 0 0.9087 1.6742 -0.2797 C 0 0 0 0 0 0 2.3373 1.5275 0.3039 C 0 0 0 0 0 0 2.2083 0.3177 1.1808 C 0 0 0 0 0 0 1.0199 -0.3537 0.9556 C 0 0 0 0 0 0 0.7278 -1.4076 1.8280 C 0 0 0 0 0 0 1.5965 -1.7726 2.7831 N 0 0 0 0 0 0 2.7152 -1.0575 2.8686 C 0 0 0 0 0 0 3.0817 -0.0131 2.1432 N 0 0 0 0 0 0 3.5964 -1.4387 3.8267 N 0 0 0 0 0 0 -0.4221 -2.0794 1.7798 N 0 0 0 0 0 0 -0.9168 1.1286 -2.4885 H 0 0 0 0 0 0 -0.8070 -0.3343 -3.4396 H 0 0 0 0 0 0 -1.8804 -0.2764 -2.0440 H 0 0 0 0 0 0 1.1273 -2.3488 -0.8609 H 0 0 0 0 0 0 -0.6250 -2.3711 -0.9058 H 0 0 0 0 0 0 -1.7164 -3.3611 -2.8720 H 0 0 0 0 0 0 -0.9524 -4.3081 -5.2946 H 0 0 0 0 0 0 3.0319 -1.7073 -2.5026 H 0 0 0 0 0 0 4.6826 -2.0357 -4.3251 H 0 0 0 0 0 0 1.7152 -4.1010 -6.6593 H 0 0 0 0 0 0 5.8121 -3.5127 -5.4052 H 0 0 0 0 0 0 7.8166 -1.8772 -6.6154 H 0 0 0 0 0 0 8.4234 -2.6407 -8.0529 H 0 0 0 0 0 0 6.4023 -1.8475 -9.3383 H 0 0 0 0 0 0 5.8139 -1.0411 -7.9045 H 0 0 0 0 0 0 0.8994 2.0990 -1.2839 H 0 0 0 0 0 0 0.3664 2.3740 0.3572 H 0 0 0 0 0 0 3.0686 1.3218 -0.4784 H 0 0 0 0 0 0 2.6567 2.4057 0.8651 H 0 0 0 0 0 0 4.5343 -1.1088 3.6733 H 0 0 0 0 0 0 3.4879 -2.3882 4.1372 H 0 0 0 0 0 0 -0.9535 -2.0362 0.9276 H 0 0 0 0 0 0 -0.4337 -2.9562 2.2753 H 0 0 0 0 0 0 7.8667 0.6374 -7.8156 O 0 5 0 0 0 0 8.2172 -5.5340 -6.9330 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 60 1 0 0 0 23 24 2 0 0 0 23 61 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 M CHG 2 60 -1 61 -1 M END > ZINC03807211 > 2_S_4_25_1_3 > 17_S_16_23_19_18 > 25_S_30_2_27_26 > -117.202 > 4.58352e-05 > 1 > 2_S_4_25_1_3 > 17_S_16_23_19_18 > 25_S_30_2_27_26 $$$$ ZINC03807211 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -1.5000 0.8185 -0.7383 C 0 0 0 0 0 0 -0.4263 -0.0652 -1.4153 C 0 0 2 0 0 0 -0.1114 0.4892 -2.2947 H 0 0 0 0 0 0 -1.1875 -1.3302 -1.9049 C 0 0 0 0 0 0 -0.4926 -2.3649 -2.6602 N 0 0 0 0 0 0 -0.8971 -3.6958 -2.5935 C 0 0 0 0 0 0 -0.0902 -4.4772 -3.3692 C 0 0 0 0 0 0 0.8423 -3.5955 -3.9954 C 0 0 0 0 0 0 0.5388 -2.2568 -3.5995 C 0 0 0 0 0 0 1.2726 -1.1679 -4.1142 C 0 0 0 0 0 0 2.3913 -1.4018 -4.9365 C 0 0 0 0 0 0 2.7386 -2.7215 -5.2886 C 0 0 0 0 0 0 1.9381 -3.7958 -4.8576 C 0 0 0 0 0 0 3.9762 -3.0219 -6.0741 C 0 0 0 0 0 0 3.9624 -3.8619 -6.9738 O 0 0 0 0 0 0 5.0717 -2.4133 -5.6154 N 0 0 0 0 0 0 6.4205 -2.9723 -5.7150 C 0 0 1 0 0 0 6.6012 -3.2217 -6.7618 H 0 0 0 0 0 0 7.5008 -1.9528 -5.2413 C 0 0 0 0 0 0 7.1212 -0.4475 -5.2140 C 0 0 0 0 0 0 6.2893 -0.0660 -3.9946 C 0 0 0 0 0 0 5.1663 0.4416 -4.1745 O 0 0 0 0 0 0 6.5323 -4.2762 -4.8916 C 0 0 0 0 0 0 5.8167 -4.3723 -3.8611 O 0 0 0 0 0 0 0.8142 -0.2148 -0.4629 C 0 0 2 0 0 0 0.4840 -0.5688 0.5149 H 0 0 0 0 0 0 1.5441 1.1656 -0.3288 C 0 0 0 0 0 0 2.7717 1.1443 -1.2681 C 0 0 0 0 0 0 3.0390 -0.3201 -1.3600 C 0 0 0 0 0 0 1.9803 -1.0846 -0.9166 C 0 0 0 0 0 0 2.2243 -2.4601 -0.8192 C 0 0 0 0 0 0 3.3999 -2.9945 -1.1774 N 0 0 0 0 0 0 4.3584 -2.1852 -1.6557 C 0 0 0 0 0 0 5.5920 -2.6761 -1.9491 N 0 0 0 0 0 0 1.3226 -3.3026 -0.3110 N 0 0 0 0 0 0 -1.1537 1.8218 -0.5014 H 0 0 0 0 0 0 -2.3683 0.9518 -1.3847 H 0 0 0 0 0 0 -1.8526 0.3692 0.1907 H 0 0 0 0 0 0 -1.6394 -1.8076 -1.0341 H 0 0 0 0 0 0 -2.0223 -1.0177 -2.5341 H 0 0 0 0 0 0 -1.7306 -3.9988 -1.9748 H 0 0 0 0 0 0 -0.1299 -5.5489 -3.4996 H 0 0 0 0 0 0 1.0539 -0.1499 -3.8543 H 0 0 0 0 0 0 3.0066 -0.5732 -5.2679 H 0 0 0 0 0 0 2.2261 -4.7973 -5.1467 H 0 0 0 0 0 0 4.9412 -1.7046 -4.9077 H 0 0 0 0 0 0 7.8662 -2.2322 -4.2510 H 0 0 0 0 0 0 8.3712 -2.0806 -5.8839 H 0 0 0 0 0 0 8.0293 0.1523 -5.1726 H 0 0 0 0 0 0 6.6019 -0.1610 -6.1286 H 0 0 0 0 0 0 0.9399 2.0567 -0.4781 H 0 0 0 0 0 0 1.9260 1.2298 0.6912 H 0 0 0 0 0 0 2.5374 1.5253 -2.2630 H 0 0 0 0 0 0 3.6250 1.6942 -0.8700 H 0 0 0 0 0 0 6.1975 -1.9420 -2.3408 H 0 0 0 0 0 0 5.5993 -3.4774 -2.6183 H 0 0 0 0 0 0 0.4120 -3.1018 -0.6926 H 0 0 0 0 0 0 1.6090 -4.2500 -0.5050 H 0 0 0 0 0 0 6.6899 -0.4207 -2.8645 O 0 5 0 0 0 0 7.3858 -5.1140 -5.2426 O 0 5 0 0 0 0 4.2041 -0.8689 -1.6906 N 0 3 0 0 0 0 4.9690 -0.2939 -2.1161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 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 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 59 1 0 0 0 23 24 2 0 0 0 23 60 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 61 2 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 61 62 1 0 0 0 M CHG 3 59 -1 60 -1 61 1 M END > ZINC03807211 > 2_S_4_25_1_3 > 17_S_16_23_19_18 > 25_S_30_2_27_26 > -234.044 > 7.45335e-05 > 1 > 2_S_4_25_1_3 > 17_S_16_23_19_18 > 25_S_30_2_27_26 $$$$ ZINC03808537 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.7469 4.1350 -0.1645 C 0 0 0 0 0 0 0.6855 4.1714 -0.3598 C 0 0 0 0 0 0 1.6056 3.2787 0.0317 C 0 0 0 0 0 0 1.3397 1.9752 0.6514 C 0 0 0 0 0 0 2.2376 1.4453 1.3062 O 0 0 0 0 0 0 0.0917 1.2376 0.4270 C 0 0 0 0 0 0 -1.1483 1.6794 0.1033 C 0 0 0 0 0 0 -1.5790 3.0865 0.0295 C 0 0 0 0 0 0 -3.0383 3.4020 0.2129 C 0 0 0 0 0 0 -3.8326 2.7088 1.1806 C 0 0 0 0 0 0 -5.1956 3.0339 1.3671 C 0 0 0 0 0 0 -5.7957 4.0325 0.5879 C 0 0 0 0 0 0 -5.0475 4.6880 -0.3929 C 0 0 0 0 0 0 -3.6948 4.3750 -0.5991 C 0 0 0 0 0 0 -3.0891 5.0030 -1.6562 O 0 0 0 0 0 0 -5.6334 5.6256 -1.1872 O 0 0 0 0 0 0 -7.1027 4.3753 0.7306 O 0 0 0 0 0 0 -3.2546 1.5924 2.0384 C 0 0 0 0 0 0 -2.9485 0.3215 1.2209 C 0 0 0 0 0 0 -2.2356 0.6180 -0.1127 C 0 0 2 0 0 0 -2.9731 1.0255 -0.8083 H 0 0 0 0 0 0 -1.7666 -0.6184 -0.7400 N 0 0 0 0 0 0 -1.3890 -0.7252 -2.0212 C 0 0 0 0 0 0 -1.4026 0.2192 -2.8073 O 0 0 0 0 0 0 -1.0107 -2.1025 -2.4739 C 0 0 0 0 0 0 -0.4004 -3.0194 -1.5826 C 0 0 0 0 0 0 -0.0445 -4.3016 -2.0354 C 0 0 0 0 0 0 -0.2782 -4.6683 -3.3682 C 0 0 0 0 0 0 -0.8640 -3.7632 -4.2663 C 0 0 0 0 0 0 -1.2286 -2.4773 -3.8211 C 0 0 0 0 0 0 -1.0628 -4.1635 -5.5578 O 0 0 0 0 0 0 0.0652 -5.9067 -3.8134 O 0 0 0 0 0 0 0.5317 -5.2174 -1.2141 O 0 0 0 0 0 0 2.9078 3.5500 -0.1155 O 0 0 0 0 0 0 -1.1831 5.1230 -0.1158 H 0 0 0 0 0 0 1.0704 5.0755 -0.8107 H 0 0 0 0 0 0 0.2349 0.1729 0.5204 H 0 0 0 0 0 0 -5.7927 2.5171 2.1045 H 0 0 0 0 0 0 -2.2677 4.5886 -1.8841 H 0 0 0 0 0 0 -4.9453 5.8996 -1.7844 H 0 0 0 0 0 0 -7.2651 5.0522 0.0824 H 0 0 0 0 0 0 -2.3507 1.9611 2.5260 H 0 0 0 0 0 0 -3.9373 1.3456 2.8527 H 0 0 0 0 0 0 -2.3548 -0.3549 1.8371 H 0 0 0 0 0 0 -3.8837 -0.1982 1.0068 H 0 0 0 0 0 0 -1.7793 -1.4655 -0.1942 H 0 0 0 0 0 0 -0.1904 -2.7526 -0.5574 H 0 0 0 0 0 0 -1.6769 -1.7672 -4.5020 H 0 0 0 0 0 0 -1.4318 -3.4845 -6.1035 H 0 0 0 0 0 0 -0.1799 -5.9137 -4.7323 H 0 0 0 0 0 0 0.6839 -5.9879 -1.7513 H 0 0 0 0 0 0 3.3585 2.8358 0.3225 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 20 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 18 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 34 52 1 0 0 0 M END > ZINC03808537 > 20_S_22_7_19_21 > -33.1975 > 8.78618e-05 > 1 > 20_S_22_7_19_21 $$$$ ZINC03808538 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.5724 3.1386 -0.6204 C 0 0 0 0 0 0 -1.3722 1.8785 -0.1961 C 0 0 0 0 0 0 -0.1444 1.3315 0.3849 C 0 0 0 0 0 0 -0.1938 0.3613 1.1388 O 0 0 0 0 0 0 1.1617 1.8368 -0.0545 C 0 0 0 0 0 0 1.4410 3.0931 -0.4451 C 0 0 0 0 0 0 0.6257 4.3042 -0.3711 C 0 0 0 0 0 0 -0.7337 4.3220 -0.4613 C 0 0 0 0 0 0 -1.4766 5.6196 -0.4254 C 0 0 0 0 0 0 -1.0500 6.7270 -1.2192 C 0 0 0 0 0 0 -1.7623 7.9473 -1.1968 C 0 0 0 0 0 0 -2.9050 8.0781 -0.3931 C 0 0 0 0 0 0 -3.3315 7.0016 0.3915 C 0 0 0 0 0 0 -2.6322 5.7844 0.3882 C 0 0 0 0 0 0 -3.0938 4.8089 1.2316 O 0 0 0 0 0 0 -4.4291 7.1257 1.1870 O 0 0 0 0 0 0 -3.6237 9.2300 -0.3398 O 0 0 0 0 0 0 0.1673 6.6155 -2.1272 C 0 0 0 0 0 0 1.4881 6.4872 -1.3474 C 0 0 0 0 0 0 1.3651 5.6233 -0.0790 C 0 0 2 0 0 0 0.7850 6.1843 0.6581 H 0 0 0 0 0 0 2.6813 5.4423 0.5356 N 0 0 0 0 0 0 2.8869 5.1240 1.8212 C 0 0 0 0 0 0 1.9764 4.9811 2.6342 O 0 0 0 0 0 0 4.3213 5.0205 2.2416 C 0 0 0 0 0 0 5.3127 4.5639 1.3383 C 0 0 0 0 0 0 6.6499 4.4657 1.7605 C 0 0 0 0 0 0 6.9998 4.8024 3.0757 C 0 0 0 0 0 0 6.0242 5.2358 3.9864 C 0 0 0 0 0 0 4.6824 5.3431 3.5714 C 0 0 0 0 0 0 6.4125 5.5423 5.2604 O 0 0 0 0 0 0 8.2912 4.7081 3.4919 O 0 0 0 0 0 0 7.6368 4.0461 0.9266 O 0 0 0 0 0 0 2.1235 0.9061 -0.0534 O 0 0 0 0 0 0 -2.5307 3.3096 -1.0922 H 0 0 0 0 0 0 -2.1602 1.1573 -0.3564 H 0 0 0 0 0 0 2.4557 3.2398 -0.7842 H 0 0 0 0 0 0 -1.4430 8.7866 -1.7977 H 0 0 0 0 0 0 -2.4806 4.0906 1.3052 H 0 0 0 0 0 0 -4.5022 6.2881 1.6321 H 0 0 0 0 0 0 -4.3311 9.0654 0.2743 H 0 0 0 0 0 0 0.2201 7.4688 -2.8048 H 0 0 0 0 0 0 0.0304 5.7438 -2.7689 H 0 0 0 0 0 0 1.8127 7.4846 -1.0468 H 0 0 0 0 0 0 2.2599 6.1015 -2.0146 H 0 0 0 0 0 0 3.4985 5.5885 -0.0349 H 0 0 0 0 0 0 5.0625 4.2761 0.3279 H 0 0 0 0 0 0 3.9181 5.6712 4.2620 H 0 0 0 0 0 0 5.6884 5.7869 5.8179 H 0 0 0 0 0 0 8.2734 4.9758 4.4044 H 0 0 0 0 0 0 8.4338 4.0537 1.4462 H 0 0 0 0 0 0 1.7380 0.1513 0.3783 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 20 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 34 52 1 0 0 0 M END > ZINC03808538 > 20_S_22_7_19_21 > -30.4588 > 0.000109356 > 1 > 20_S_22_7_19_21 $$$$ ZINC03815627 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.3246 7.6999 1.9693 C 0 0 0 0 0 0 4.2779 6.7179 2.5765 C 0 0 0 0 0 0 5.6373 7.0294 2.8920 C 0 0 0 0 0 0 6.3378 5.9763 3.4162 C 0 0 0 0 0 0 5.3172 4.5693 3.5793 S 0 0 0 0 0 0 3.9558 5.4174 2.8872 C 0 0 0 0 0 0 2.6609 4.7009 2.6882 C 0 0 0 0 0 0 2.6924 3.7753 1.4614 C 0 0 0 0 0 0 1.4276 2.9214 1.2917 C 0 0 2 0 0 0 1.2191 2.4201 2.2388 H 0 0 0 0 0 0 1.6215 1.8429 0.2091 C 0 0 0 0 0 0 0.4427 1.0005 0.0399 N 0 0 0 0 0 0 -0.8273 1.4375 -0.0245 C 0 0 0 0 0 0 -1.1882 2.7583 0.3126 C 0 0 0 0 0 0 -2.5463 3.0761 0.1870 C 0 0 0 0 0 0 -2.9565 4.3355 0.5004 O 0 0 0 0 0 0 -3.4526 2.1732 -0.2241 N 0 0 0 0 0 0 -2.1849 4.8132 0.7741 H 0 0 0 0 0 0 -2.9837 0.9718 -0.5067 C 0 0 0 0 0 0 -1.7373 0.5392 -0.4304 N 0 0 0 0 0 0 -3.9025 0.0614 -0.9197 N 0 0 0 0 0 0 -0.0111 3.9537 0.8748 S 0 0 0 0 0 0 7.7488 5.8946 3.8529 C 0 0 0 0 0 0 8.3951 6.9308 4.0147 O 0 0 0 0 0 0 8.2618 4.6691 3.9740 N 0 0 0 0 0 0 9.6415 4.2586 4.1617 C 0 0 1 0 0 0 10.3179 5.0671 3.8814 H 0 0 0 0 0 0 9.8977 3.8422 5.6333 C 0 0 0 0 0 0 9.7517 4.9892 6.6629 C 0 0 0 0 0 0 10.0778 4.5756 8.1003 C 0 0 0 0 0 0 9.5105 3.5603 8.5623 O 0 0 0 0 0 0 9.8292 3.1100 3.1504 C 0 0 0 0 0 0 8.7985 2.4646 2.8236 O 0 0 0 0 0 0 2.5251 7.9507 2.6662 H 0 0 0 0 0 0 3.8276 8.6276 1.6964 H 0 0 0 0 0 0 2.8676 7.2962 1.0657 H 0 0 0 0 0 0 6.0771 8.0007 2.7215 H 0 0 0 0 0 0 1.8468 5.4196 2.5991 H 0 0 0 0 0 0 2.4445 4.1144 3.5818 H 0 0 0 0 0 0 3.5506 3.1084 1.5610 H 0 0 0 0 0 0 2.8733 4.3629 0.5606 H 0 0 0 0 0 0 2.4698 1.2068 0.4659 H 0 0 0 0 0 0 1.8589 2.3117 -0.7469 H 0 0 0 0 0 0 0.5941 0.0419 -0.2331 H 0 0 0 0 0 0 -3.6200 -0.9034 -0.8844 H 0 0 0 0 0 0 -4.8650 0.2913 -0.7384 H 0 0 0 0 0 0 7.7495 3.8628 3.6270 H 0 0 0 0 0 0 9.2287 3.0243 5.9042 H 0 0 0 0 0 0 10.9056 3.4326 5.7085 H 0 0 0 0 0 0 10.3980 5.8199 6.3816 H 0 0 0 0 0 0 8.7327 5.3717 6.6574 H 0 0 0 0 0 0 10.8659 5.3061 8.7429 O 0 5 0 0 0 0 10.9656 2.9293 2.6622 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC03815627 > 9_R_22_11_8_10 > 26_S_25_32_28_27 > -116.679 > 8.84887e-05 > 1 > 9_R_22_11_8_10 > 26_S_25_32_28_27 $$$$ ZINC03830409 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.7436 -6.7234 0.3421 C 0 0 0 0 0 0 1.4617 -6.3257 0.2598 C 0 0 0 0 0 0 0.9854 -4.9452 0.3149 C 0 0 0 0 0 0 -0.3367 -4.6538 0.4445 C 0 0 0 0 0 0 -0.6793 -3.3137 0.3300 N 0 0 0 0 0 0 -0.3750 -2.3833 -0.7451 C 0 0 1 0 0 0 -0.9819 -2.5665 -1.6336 H 0 0 0 0 0 0 -0.9427 -1.2628 0.1314 C 0 0 1 0 0 0 -1.8647 -0.8422 -0.2717 H 0 0 0 0 0 0 -1.1443 -2.3537 1.1940 C 0 0 0 0 0 0 -1.4779 -2.3885 2.3597 O 0 0 0 0 0 0 0.0821 -0.2840 0.4799 N 0 0 0 0 0 0 -0.1684 0.9419 0.9587 C 0 0 0 0 0 0 -1.3154 1.3770 1.0868 O 0 0 0 0 0 0 1.0984 1.7432 1.2677 C 0 0 0 0 0 0 2.2447 1.3095 0.8869 N 0 0 0 0 0 0 3.3067 2.1684 1.2227 O 0 0 0 0 0 0 4.3301 2.0611 0.2320 C 0 0 0 0 0 0 5.2020 3.3247 0.1917 C 0 0 0 0 0 0 4.6120 4.4302 0.1569 O 0 0 0 0 0 0 0.8542 3.0474 1.9766 C 0 0 0 0 0 0 1.4526 4.2236 1.5707 C 0 0 0 0 0 0 1.0344 5.5821 2.5733 S 0 0 0 0 0 0 0.0561 4.4959 3.5374 C 0 0 0 0 0 0 0.0570 3.2365 3.1225 N 0 0 0 0 0 0 -0.6387 4.9258 4.6463 N 0 0 0 0 0 0 1.4235 -2.5627 -1.1335 S 0 0 0 0 0 0 1.9577 -3.7663 0.1427 C 0 0 0 0 0 0 -1.6053 -5.5849 0.5393 C 0 0 0 0 0 0 -2.6722 -5.0963 0.0992 O 0 0 0 0 0 0 2.9834 -7.7737 0.2795 H 0 0 0 0 0 0 3.5642 -6.0379 0.4774 H 0 0 0 0 0 0 0.7323 -7.1115 0.1306 H 0 0 0 0 0 0 1.0485 -0.5692 0.3863 H 0 0 0 0 0 0 4.9502 1.1863 0.4275 H 0 0 0 0 0 0 3.9094 1.9509 -0.7682 H 0 0 0 0 0 0 2.1729 4.3466 0.7683 H 0 0 0 0 0 0 -0.2758 5.7477 5.1000 H 0 0 0 0 0 0 -0.9330 4.1842 5.2619 H 0 0 0 0 0 0 2.0420 -3.2518 1.1005 H 0 0 0 0 0 0 2.9592 -4.0904 -0.1279 H 0 0 0 0 0 0 6.4430 3.1688 0.1469 O 0 5 0 0 0 0 -1.4442 -6.7377 0.9947 O 0 5 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 28 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 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 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 29 30 2 0 0 0 29 43 1 0 0 0 M CHG 2 42 -1 43 -1 M END > ZINC03830409 > 6_R_27_5_8_7 > 8_R_12_6_10_9 > 39.7333 > 0.000168503 > 1 > 6_R_27_5_8_7 > 8_R_12_6_10_9 $$$$ ZINC03830468 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 8.5525 2.6830 4.0540 C 0 0 0 0 0 0 8.8289 1.1756 4.2700 C 0 0 0 0 0 0 10.2266 0.8256 3.7274 C 0 0 0 0 0 0 7.7474 0.3542 3.4960 C 0 0 0 0 0 0 6.6152 0.1980 4.0084 O 0 0 0 0 0 0 8.9247 0.8164 5.6671 O 0 0 0 0 0 0 7.9085 1.4317 6.4278 N 0 0 0 0 0 0 7.3721 0.6591 7.2937 C 0 0 0 0 0 0 7.8081 -0.7380 7.5735 C 0 0 0 0 0 0 7.6674 -1.7224 6.6208 C 0 0 0 0 0 0 8.2640 -3.2640 7.1608 S 0 0 0 0 0 0 8.6957 -2.5023 8.6818 C 0 0 0 0 0 0 8.4069 -1.2091 8.7560 N 0 0 0 0 0 0 9.3010 -3.2012 9.7026 N 0 0 0 0 0 0 6.1115 1.0901 8.0359 C 0 0 0 0 0 0 5.4637 0.3664 8.7957 O 0 0 0 0 0 0 5.6720 2.2902 7.6314 N 0 0 0 0 0 0 4.2881 2.4540 7.2050 C 0 0 2 0 0 0 3.5297 2.1549 7.9287 H 0 0 0 0 0 0 4.1230 1.8015 5.8288 C 0 0 2 0 0 0 5.0161 1.2992 5.4618 H 0 0 0 0 0 0 3.9667 3.1244 5.2504 N 0 0 0 0 0 0 4.0332 3.7764 6.4640 C 0 0 0 0 0 0 3.8972 4.9359 6.7903 O 0 0 0 0 0 0 3.7828 3.4569 3.9099 C 0 0 0 0 0 0 3.3861 2.4783 3.0530 C 0 0 0 0 0 0 2.9794 1.0669 3.5069 C 0 0 0 0 0 0 2.6511 0.8929 5.2877 S 0 0 0 0 0 0 3.3863 2.6415 1.5339 C 0 0 0 0 0 0 4.7222 3.0020 0.9877 N 0 3 0 0 0 0 5.7872 2.1966 1.2256 C 0 0 0 0 0 0 7.0352 2.4448 0.6139 C 0 0 0 0 0 0 7.1782 3.5465 -0.2504 C 0 0 0 0 0 0 6.0609 4.3675 -0.4940 C 0 0 0 0 0 0 4.8340 4.0552 0.1310 C 0 0 0 0 0 0 4.2915 4.8783 3.5066 C 0 0 0 0 0 0 3.7433 5.3356 2.4792 O 0 0 0 0 0 0 9.2230 3.2972 4.6530 H 0 0 0 0 0 0 8.6892 2.9591 3.0095 H 0 0 0 0 0 0 7.5271 2.9507 4.3159 H 0 0 0 0 0 0 10.4179 -0.2436 3.8214 H 0 0 0 0 0 0 10.3240 1.0860 2.6734 H 0 0 0 0 0 0 11.0030 1.3546 4.2779 H 0 0 0 0 0 0 7.2620 -1.5972 5.6238 H 0 0 0 0 0 0 9.7740 -4.0553 9.4561 H 0 0 0 0 0 0 9.7444 -2.6395 10.4118 H 0 0 0 0 0 0 6.3320 2.7812 7.0379 H 0 0 0 0 0 0 3.7830 0.3753 3.2461 H 0 0 0 0 0 0 2.0851 0.7453 2.9735 H 0 0 0 0 0 0 3.0986 1.7145 1.0390 H 0 0 0 0 0 0 2.6611 3.4025 1.2463 H 0 0 0 0 0 0 5.6267 1.3663 1.8994 H 0 0 0 0 0 0 7.8719 1.7915 0.8344 H 0 0 0 0 0 0 8.1369 3.7628 -0.7032 H 0 0 0 0 0 0 6.1447 5.2393 -1.1270 H 0 0 0 0 0 0 3.9474 4.6582 0.0038 H 0 0 0 0 0 0 8.0180 -0.0473 2.3409 O 0 5 0 0 0 0 5.3680 5.2381 4.0146 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 57 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 28 1 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 2 0 0 0 25 36 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 36 37 2 0 0 0 36 58 1 0 0 0 M CHG 3 30 1 57 -1 58 -1 M END > ZINC03830468 > 18_S_17_20_23_19 > 20_R_28_22_18_21 > -51.1646 > 0.000125199 > 1 > 18_S_17_20_23_19 > 20_R_28_22_18_21 $$$$ ZINC03831425 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.9861 4.6599 -5.4620 C 0 0 0 0 0 0 0.7221 3.4348 -4.6063 C 0 0 0 0 0 0 -0.2760 2.5200 -4.9931 C 0 0 0 0 0 0 -0.5532 1.3785 -4.2167 C 0 0 0 0 0 0 0.1883 1.1179 -3.0286 C 0 0 0 0 0 0 1.1762 2.0591 -2.6412 C 0 0 0 0 0 0 1.4468 3.2062 -3.4160 C 0 0 0 0 0 0 2.5054 4.1861 -2.9424 C 0 0 0 0 0 0 -0.1019 -0.0206 -2.3228 N 0 0 0 0 0 0 -1.1500 -0.8906 -2.6837 C 0 0 0 0 0 0 -1.4621 -1.9627 -2.0096 N 0 0 0 0 0 0 -2.4993 -2.8034 -2.4241 C 0 0 0 0 0 0 -2.8078 -3.8363 -1.8454 O 0 0 0 0 0 0 -3.1945 -2.4843 -3.5338 N 0 0 0 0 0 0 -3.9330 -3.1210 -3.7747 H 0 0 0 0 0 0 -3.0097 -1.4332 -4.3478 C 0 0 0 0 0 0 -3.7059 -1.2604 -5.3527 O 0 0 0 0 0 0 -1.8887 -0.4988 -3.9525 C 0 0 0 0 0 0 -1.5868 0.5329 -4.6465 N 0 0 0 0 0 0 0.6888 -0.3687 -1.1242 C 0 0 0 0 0 0 0.0595 0.1038 0.2087 C 0 0 1 0 0 0 -0.8980 -0.3918 0.3786 H 0 0 0 0 0 0 0.9929 -0.1566 1.4181 C 0 0 1 0 0 0 1.9371 0.3683 1.2704 H 0 0 0 0 0 0 0.3927 0.2565 2.7807 C 0 0 1 0 0 0 -0.4975 -0.3524 2.9384 H 0 0 0 0 0 0 1.4294 0.1713 3.9246 C 0 0 0 0 0 0 0.7737 -0.1669 5.1245 O 0 0 0 0 0 0 0.1366 -1.6760 5.1444 P 0 0 0 0 0 0 0.6000 -2.3464 3.8564 O 0 0 0 0 0 0 -0.0626 1.5896 2.8695 O 0 0 0 0 0 0 1.2735 -1.5434 1.4740 O 0 0 0 0 0 0 -0.1495 1.5018 0.1448 O 0 0 0 0 0 0 0.7766 5.5684 -4.8971 H 0 0 0 0 0 0 2.0267 4.6820 -5.7855 H 0 0 0 0 0 0 0.3573 4.6656 -6.3525 H 0 0 0 0 0 0 -0.8508 2.6946 -5.8905 H 0 0 0 0 0 0 1.7248 1.9381 -1.7208 H 0 0 0 0 0 0 2.0683 5.1724 -2.7873 H 0 0 0 0 0 0 2.9468 3.8682 -1.9971 H 0 0 0 0 0 0 3.3072 4.2681 -3.6757 H 0 0 0 0 0 0 1.7159 -0.0212 -1.2021 H 0 0 0 0 0 0 0.8112 -1.4519 -1.0719 H 0 0 0 0 0 0 2.2002 -0.5760 3.7277 H 0 0 0 0 0 0 1.9759 1.1035 4.0569 H 0 0 0 0 0 0 -0.3485 1.6043 3.7814 H 0 0 0 0 0 0 1.0003 -1.8823 2.3680 H 0 0 0 0 0 0 -0.2533 1.7586 1.0675 H 0 0 0 0 0 0 0.6702 -2.3273 6.3948 O 0 5 0 0 0 0 -1.3496 -1.4186 5.1547 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 19 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 38 1 0 0 0 7 8 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 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 23 1 0 0 0 21 33 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 32 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 31 46 1 0 0 0 32 47 1 0 0 0 33 48 1 0 0 0 M CHG 2 49 -1 50 -1 M END > ZINC03831425 > 21_S_33_23_20_22 > 23_S_32_25_21_24 > 25_R_31_23_27_26 > -97.8144 > 6.94852e-05 > 1 > 21_S_33_23_20_22 > 23_S_32_25_21_24 > 25_R_31_23_27_26 $$$$ ZINC03838524 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -6.9656 2.7257 5.0912 C 0 0 0 0 0 0 -6.4243 3.8721 4.4812 C 0 0 0 0 0 0 -7.1369 4.5403 3.4579 C 0 0 0 0 0 0 -8.4174 4.0673 3.0893 C 0 0 0 0 0 0 -8.9523 2.9150 3.6948 C 0 0 0 0 0 0 -8.2135 2.2191 4.6767 C 0 0 0 0 0 0 -8.7047 0.9166 5.2335 C 0 0 0 0 0 0 -8.4910 0.5969 6.4035 O 0 0 0 0 0 0 -9.2438 0.1182 4.3115 N 0 0 0 0 0 0 -9.0349 -1.3173 4.2504 C 0 0 1 0 0 0 -8.8431 -1.7603 5.2291 H 0 0 0 0 0 0 -10.2450 -1.9749 3.5443 C 0 0 0 0 0 0 -11.5459 -1.9126 4.3751 C 0 0 0 0 0 0 -12.7516 -2.4800 3.6293 C 0 0 0 0 0 0 -13.2175 -3.5676 4.0351 O 0 0 0 0 0 0 -7.7895 -1.4142 3.3504 C 0 0 0 0 0 0 -7.7947 -0.7417 2.2885 O 0 0 0 0 0 0 -6.5577 5.6524 2.7824 N 0 0 0 0 0 0 -6.6217 5.7231 1.3120 C 0 0 0 0 0 0 -5.2512 5.4659 0.6476 C 0 0 0 0 0 0 -5.0266 4.0301 0.1204 C 0 0 0 0 0 0 -5.0069 2.9130 1.1717 C 0 0 0 0 0 0 -5.9423 1.9251 1.2231 C 0 0 0 0 0 0 -5.7917 0.9094 2.1456 N 0 0 0 0 0 0 -4.7167 0.8963 3.0093 C 0 0 0 0 0 0 -3.7852 1.7973 3.0245 N 0 0 0 0 0 0 -6.5399 0.1745 2.2062 H 0 0 0 0 0 0 -3.8562 2.8580 2.1110 C 0 0 0 0 0 0 -2.9751 3.7228 2.1010 O 0 0 0 0 0 0 -4.6982 -0.1624 3.8760 N 0 0 0 0 0 0 -7.0333 1.9004 0.3662 N 0 0 0 0 0 0 -6.0663 6.6933 3.4912 C 0 0 0 0 0 0 -5.6856 7.7601 3.0017 O 0 0 0 0 0 0 -6.3904 2.1848 5.8299 H 0 0 0 0 0 0 -5.4305 4.1883 4.7659 H 0 0 0 0 0 0 -8.9965 4.5671 2.3278 H 0 0 0 0 0 0 -9.9176 2.5436 3.3798 H 0 0 0 0 0 0 -9.2040 0.4861 3.3724 H 0 0 0 0 0 0 -10.4141 -1.5145 2.5690 H 0 0 0 0 0 0 -10.0159 -3.0215 3.3398 H 0 0 0 0 0 0 -11.4197 -2.4533 5.3124 H 0 0 0 0 0 0 -11.7798 -0.8816 4.6366 H 0 0 0 0 0 0 -6.9787 6.7147 1.0279 H 0 0 0 0 0 0 -7.3536 5.0316 0.8984 H 0 0 0 0 0 0 -4.4351 5.7580 1.3103 H 0 0 0 0 0 0 -5.1647 6.1373 -0.2068 H 0 0 0 0 0 0 -4.0610 3.9960 -0.3853 H 0 0 0 0 0 0 -5.7547 3.8152 -0.6590 H 0 0 0 0 0 0 -5.4426 -0.8886 3.8855 H 0 0 0 0 0 0 -4.0092 -0.2984 4.5899 H 0 0 0 0 0 0 -7.7427 1.1922 0.5420 H 0 0 0 0 0 0 -7.3745 2.7495 -0.0524 H 0 0 0 0 0 0 -6.0788 6.4922 4.5739 H 0 0 0 0 0 0 -13.2087 -1.8062 2.6797 O 0 5 0 0 0 0 -6.7498 -1.9281 3.8128 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 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 2 0 0 0 14 54 1 0 0 0 16 17 2 0 0 0 16 55 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 31 1 0 0 0 23 24 1 0 0 0 24 27 1 0 0 0 24 25 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC03838524 > 10_S_9_16_12_11 > -22.2544 > 8.76949e-05 > 1 > 10_S_9_16_12_11 $$$$ ZINC03838736 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -6.0027 5.3216 5.6470 C 0 0 0 0 0 0 -5.6203 6.2653 4.6574 O 0 0 0 0 0 0 -6.6128 6.7802 3.8459 C 0 0 0 0 0 0 -7.9959 6.6437 4.1097 C 0 0 0 0 0 0 -8.9539 7.1535 3.2099 C 0 0 0 0 0 0 -8.5283 7.8755 2.0730 C 0 0 0 0 0 0 -7.1550 8.0283 1.8077 C 0 0 0 0 0 0 -6.2026 7.4557 2.6760 C 0 0 0 0 0 0 -4.8844 7.4923 2.4189 N 0 0 0 0 0 0 -4.2552 7.4200 1.1112 C 0 0 0 0 0 0 -3.5500 6.0715 0.8912 C 0 0 0 0 0 0 -4.4109 4.9648 0.2407 C 0 0 0 0 0 0 -5.5548 4.3950 1.0897 C 0 0 0 0 0 0 -6.8673 4.5500 0.7636 C 0 0 0 0 0 0 -7.8274 3.9259 1.5341 N 0 0 0 0 0 0 -7.4660 3.1610 2.6224 C 0 0 0 0 0 0 -6.2415 2.9497 2.9903 N 0 0 0 0 0 0 -8.8383 4.0777 1.2934 H 0 0 0 0 0 0 -5.2035 3.5418 2.2552 C 0 0 0 0 0 0 -4.0279 3.3376 2.5755 O 0 0 0 0 0 0 -8.5191 2.6231 3.3108 N 0 0 0 0 0 0 -7.2646 5.3086 -0.3275 N 0 0 0 0 0 0 -10.4058 6.8679 3.4474 C 0 0 0 0 0 0 -10.8689 6.8093 4.5871 O 0 0 0 0 0 0 -11.0698 6.5390 2.3391 N 0 0 0 0 0 0 -12.0140 5.4382 2.2611 C 0 0 1 0 0 0 -12.4888 5.2169 3.2185 H 0 0 0 0 0 0 -13.0562 5.7326 1.1552 C 0 0 0 0 0 0 -13.9703 6.9365 1.4772 C 0 0 0 0 0 0 -14.9841 7.2275 0.3720 C 0 0 0 0 0 0 -15.8365 6.3465 0.1248 O 0 0 0 0 0 0 -11.0986 4.2806 1.8203 C 0 0 0 0 0 0 -10.2769 4.5211 0.8990 O 0 0 0 0 0 0 -6.5622 5.8003 6.4511 H 0 0 0 0 0 0 -6.6015 4.5117 5.2300 H 0 0 0 0 0 0 -5.1090 4.8750 6.0819 H 0 0 0 0 0 0 -8.3532 6.1017 4.9721 H 0 0 0 0 0 0 -9.2551 8.2858 1.3864 H 0 0 0 0 0 0 -6.8471 8.5655 0.9251 H 0 0 0 0 0 0 -4.4133 6.9591 3.1430 H 0 0 0 0 0 0 -3.5161 8.2209 1.0716 H 0 0 0 0 0 0 -4.9606 7.6146 0.3040 H 0 0 0 0 0 0 -3.0959 5.7146 1.8169 H 0 0 0 0 0 0 -2.7116 6.2500 0.2178 H 0 0 0 0 0 0 -3.7615 4.1230 -0.0010 H 0 0 0 0 0 0 -4.7789 5.3149 -0.7214 H 0 0 0 0 0 0 -9.5086 2.8032 3.0433 H 0 0 0 0 0 0 -8.4313 2.0486 4.1261 H 0 0 0 0 0 0 -8.2672 5.4505 -0.4227 H 0 0 0 0 0 0 -6.7159 6.1211 -0.5571 H 0 0 0 0 0 0 -10.4886 6.4973 1.5136 H 0 0 0 0 0 0 -12.5608 5.9027 0.1979 H 0 0 0 0 0 0 -13.6807 4.8498 1.0104 H 0 0 0 0 0 0 -14.5200 6.7526 2.3990 H 0 0 0 0 0 0 -13.3732 7.8329 1.6411 H 0 0 0 0 0 0 -14.9101 8.3404 -0.1949 O 0 5 0 0 0 0 -11.0245 3.2587 2.5338 O 0 5 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 23 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 22 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 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC03838736 > 26_S_25_32_28_27 > -51.1693 > 6.1044e-05 > 1 > 26_S_25_32_28_27 $$$$ ZINC03838747 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -6.8911 7.7994 2.2197 C 0 0 0 0 0 0 -8.2775 7.7284 2.4468 C 0 0 0 0 0 0 -8.8112 6.8452 3.4140 C 0 0 0 0 0 0 -7.9202 6.0785 4.2101 C 0 0 0 0 0 0 -6.5336 6.1517 3.9701 C 0 0 0 0 0 0 -6.0129 6.9770 2.9547 C 0 0 0 0 0 0 -4.6919 6.9232 2.6944 N 0 0 0 0 0 0 -4.0436 7.2152 1.4248 C 0 0 0 0 0 0 -3.3420 5.9739 0.8522 C 0 0 0 0 0 0 -4.2445 5.0085 0.0468 C 0 0 0 0 0 0 -5.4162 4.3648 0.8018 C 0 0 0 0 0 0 -6.7192 4.5700 0.4638 C 0 0 0 0 0 0 -7.7045 3.8974 1.1573 N 0 0 0 0 0 0 -7.3814 3.0474 2.1932 C 0 0 0 0 0 0 -6.1683 2.7973 2.5756 N 0 0 0 0 0 0 -8.7069 4.1189 0.9351 H 0 0 0 0 0 0 -5.1054 3.4191 1.9055 C 0 0 0 0 0 0 -3.9413 3.1839 2.2453 O 0 0 0 0 0 0 -8.4603 2.4783 2.8125 N 0 0 0 0 0 0 -7.0870 5.4331 -0.5581 N 0 0 0 0 0 0 -8.4559 4.9839 5.4414 Cl 0 0 0 0 0 0 -10.3023 6.6864 3.5110 C 0 0 0 0 0 0 -10.8963 6.6362 4.5880 O 0 0 0 0 0 0 -10.8832 6.5242 2.3205 N 0 0 0 0 0 0 -11.8677 5.4988 2.0335 C 0 0 1 0 0 0 -12.4030 5.1569 2.9211 H 0 0 0 0 0 0 -12.8255 6.0049 0.9281 C 0 0 0 0 0 0 -13.7638 7.1364 1.4022 C 0 0 0 0 0 0 -14.6528 7.6757 0.2833 C 0 0 0 0 0 0 -15.8785 7.4375 0.3590 O 0 0 0 0 0 0 -10.9643 4.3864 1.4685 C 0 0 0 0 0 0 -10.1043 4.7262 0.6161 O 0 0 0 0 0 0 -6.5272 8.4667 1.4550 H 0 0 0 0 0 0 -8.9431 8.3297 1.8438 H 0 0 0 0 0 0 -5.8801 5.5124 4.5446 H 0 0 0 0 0 0 -4.2175 6.2011 3.2232 H 0 0 0 0 0 0 -3.3034 7.9938 1.6124 H 0 0 0 0 0 0 -4.7342 7.6185 0.6855 H 0 0 0 0 0 0 -2.8121 5.4390 1.6413 H 0 0 0 0 0 0 -2.5608 6.3179 0.1740 H 0 0 0 0 0 0 -3.6285 4.1885 -0.3229 H 0 0 0 0 0 0 -4.5966 5.5190 -0.8468 H 0 0 0 0 0 0 -9.4379 2.7160 2.5509 H 0 0 0 0 0 0 -8.4042 1.9500 3.6621 H 0 0 0 0 0 0 -8.0841 5.6150 -0.6541 H 0 0 0 0 0 0 -6.5016 6.2266 -0.7610 H 0 0 0 0 0 0 -10.2334 6.5135 1.5445 H 0 0 0 0 0 0 -12.2603 6.3421 0.0572 H 0 0 0 0 0 0 -13.4385 5.1737 0.5775 H 0 0 0 0 0 0 -14.3931 6.7853 2.2193 H 0 0 0 0 0 0 -13.1825 7.9715 1.7905 H 0 0 0 0 0 0 -14.1002 8.3404 -0.6208 O 0 5 0 0 0 0 -10.9355 3.2769 2.0390 O 0 5 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 22 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC03838747 > 25_S_24_31_27_26 > -35.2308 > 8.157e-05 > 1 > 25_S_24_31_27_26 $$$$ ZINC03840222 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.6099 -0.8598 6.1382 C 0 0 0 0 0 0 1.5721 0.2373 5.7424 C 0 0 0 0 0 0 2.1274 0.0532 4.4849 N 0 0 0 0 0 0 1.7877 -0.7269 3.8926 H 0 0 0 0 0 0 3.0629 0.8570 3.9678 C 0 0 0 0 0 0 3.6252 0.5797 2.9115 O 0 0 0 0 0 0 3.3741 2.1090 4.7766 C 0 0 0 0 0 0 2.7462 2.2027 6.0541 C 0 0 0 0 0 0 1.8593 1.2247 6.5344 N 0 0 0 0 0 0 2.9715 3.3176 6.8795 C 0 0 0 0 0 0 3.7886 4.3692 6.4451 C 0 0 0 0 0 0 4.3889 4.3201 5.1746 C 0 0 0 0 0 0 4.2068 3.1884 4.3260 C 0 0 0 0 0 0 4.8524 3.2216 3.0603 C 0 0 0 0 0 0 5.5865 4.3432 2.6387 C 0 0 0 0 0 0 5.7482 5.4509 3.4865 C 0 0 0 0 0 0 5.1596 5.4291 4.7624 C 0 0 0 0 0 0 6.2887 4.3793 0.9860 S 0 0 0 0 0 0 6.9852 3.1164 0.7048 O 0 0 0 0 0 0 6.9530 5.6751 0.7740 O 0 0 0 0 0 0 4.9097 4.4274 -0.0526 N 0 0 0 0 0 0 3.8517 3.5974 -0.0513 C 0 0 0 0 0 0 2.5539 4.1345 0.0692 C 0 0 0 0 0 0 1.4368 3.2792 0.1311 C 0 0 0 0 0 0 1.5964 1.8777 0.0690 C 0 0 0 0 0 0 2.8951 1.3461 -0.1017 C 0 0 0 0 0 0 4.0151 2.2001 -0.1596 C 0 0 0 0 0 0 0.3857 0.9863 0.1473 C 0 0 0 0 0 0 -0.7138 1.4105 -0.2127 O 0 0 0 0 0 0 0.5813 -0.2126 0.6999 N 0 0 0 0 0 0 -0.4387 -1.1779 1.0848 C 0 0 1 0 0 0 -1.4305 -0.7239 1.0566 H 0 0 0 0 0 0 -0.4113 -2.4119 0.1485 C 0 0 0 0 0 0 -0.7218 -2.0906 -1.3352 C 0 0 0 0 0 0 -0.8327 -3.3108 -2.2558 C 0 0 0 0 0 0 -0.7166 -4.4548 -1.7626 O 0 0 0 0 0 0 -0.1161 -1.5159 2.5459 C 0 0 0 0 0 0 1.0895 -1.7222 2.8311 O 0 0 0 0 0 0 -0.4167 -0.5058 6.0427 H 0 0 0 0 0 0 0.7163 -1.7370 5.4982 H 0 0 0 0 0 0 0.7827 -1.1682 7.1679 H 0 0 0 0 0 0 2.4917 3.3746 7.8457 H 0 0 0 0 0 0 3.9307 5.2246 7.0879 H 0 0 0 0 0 0 4.7951 2.4192 2.3491 H 0 0 0 0 0 0 6.3182 6.3059 3.1549 H 0 0 0 0 0 0 5.2835 6.2795 5.4162 H 0 0 0 0 0 0 4.6922 5.3723 -0.3141 H 0 0 0 0 0 0 2.3986 5.2000 0.1422 H 0 0 0 0 0 0 0.4444 3.6929 0.2407 H 0 0 0 0 0 0 3.0407 0.2767 -0.1691 H 0 0 0 0 0 0 4.9988 1.7660 -0.2666 H 0 0 0 0 0 0 1.4690 -0.4313 1.1335 H 0 0 0 0 0 0 0.5572 -2.9092 0.2152 H 0 0 0 0 0 0 -1.1382 -3.1395 0.5119 H 0 0 0 0 0 0 -1.6611 -1.5435 -1.4024 H 0 0 0 0 0 0 0.0478 -1.4393 -1.7460 H 0 0 0 0 0 0 -1.0398 -3.0770 -3.4676 O 0 5 0 0 0 0 -1.0193 -1.4158 3.4021 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 37 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 37 38 2 0 0 0 37 58 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC03840222 > 31_S_30_37_33_32 > -46.265 > 5.61881e-05 > 1 > 31_S_30_37_33_32 $$$$ ZINC03869308 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.1941 0.4789 -0.4013 C 0 0 0 0 0 0 -1.1268 0.8967 -0.6303 C 0 0 0 0 0 0 -1.3598 2.0041 -1.4789 C 0 0 0 0 0 0 -0.3303 2.4675 -2.3265 C 0 0 0 0 0 0 0.9930 2.0557 -2.0834 C 0 0 0 0 0 0 1.2570 1.1724 -1.0118 C 0 0 0 0 0 0 2.5841 1.1785 -0.3169 C 0 0 0 0 0 0 2.9731 0.2169 0.3467 O 0 0 0 0 0 0 3.0790 2.4101 -0.2320 N 0 0 0 0 0 0 3.5448 3.1193 0.9442 C 0 0 2 0 0 0 3.9604 2.4278 1.6784 H 0 0 0 0 0 0 2.3650 3.9410 1.5499 C 0 0 0 0 0 0 1.2121 3.1440 2.2198 C 0 0 0 0 0 0 -0.1685 3.7811 2.0342 C 0 0 0 0 0 0 -0.7037 4.3635 3.0047 O 0 0 0 0 0 0 4.6630 4.0343 0.4310 C 0 0 0 0 0 0 4.4830 4.5467 -0.7019 O 0 0 0 0 0 0 -2.5518 2.8182 -1.3361 N 0 0 0 0 0 0 -3.5943 2.5306 -0.3231 C 0 0 0 0 0 0 -3.9522 3.8957 0.2847 C 0 0 1 0 0 0 -4.9807 4.1533 0.0322 H 0 0 0 0 0 0 -3.7637 4.0295 1.8203 C 0 0 0 0 0 0 -3.0900 5.2598 2.2369 N 0 0 0 0 0 0 -2.7789 6.2953 1.3580 C 0 0 0 0 0 0 -2.8061 6.0839 0.0213 C 0 0 0 0 0 0 -2.4564 7.1546 -0.9211 C 0 0 0 0 0 0 -2.5547 6.9881 -2.1392 O 0 0 0 0 0 0 -2.0472 8.3823 -0.3772 N 0 0 0 0 0 0 -1.9652 8.5054 0.9091 C 0 0 0 0 0 0 -2.3483 7.5281 1.8188 N 0 0 0 0 0 0 -2.1418 7.5700 2.8057 H 0 0 0 0 0 0 -1.4905 9.6697 1.4531 N 0 0 0 0 0 0 -3.0971 4.8184 -0.4434 N 0 3 0 0 0 0 -2.3305 4.1471 -1.3072 C 0 0 0 0 0 0 0.3994 -0.2178 0.3996 H 0 0 0 0 0 0 -1.8894 0.4633 -0.0068 H 0 0 0 0 0 0 -0.4941 3.2655 -3.0339 H 0 0 0 0 0 0 1.8046 2.5632 -2.5867 H 0 0 0 0 0 0 2.9311 3.0827 -0.9706 H 0 0 0 0 0 0 2.7704 4.6310 2.2908 H 0 0 0 0 0 0 1.9600 4.5835 0.7655 H 0 0 0 0 0 0 1.1489 2.1362 1.8196 H 0 0 0 0 0 0 1.4156 3.0254 3.2834 H 0 0 0 0 0 0 -4.4572 2.0629 -0.7957 H 0 0 0 0 0 0 -3.2438 1.8750 0.4690 H 0 0 0 0 0 0 -3.1683 3.1997 2.2047 H 0 0 0 0 0 0 -4.7281 3.9762 2.3250 H 0 0 0 0 0 0 -2.1897 4.9378 2.6729 H 0 0 0 0 0 0 -1.1143 10.3785 0.8412 H 0 0 0 0 0 0 -1.2086 9.7898 2.4118 H 0 0 0 0 0 0 -1.5372 4.6462 -1.8496 H 0 0 0 0 0 0 -0.7559 3.6540 0.9359 O 0 5 0 0 0 0 5.6603 4.2091 1.1612 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 18 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 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 18 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 34 2 0 0 0 34 51 1 0 0 0 M CHG 3 33 1 52 -1 53 -1 M END > ZINC03869308 > 10_R_9_16_12_11 > 20_R_33_19_22_21 > -61.7901 > 0.000108666 > 1 > 10_R_9_16_12_11 > 20_R_33_19_22_21 $$$$ ZINC03869731 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.9334 -2.7752 2.8045 C 0 0 0 0 0 0 -0.7672 -1.8769 1.7304 C 0 0 0 0 0 0 0.2856 -2.0417 0.7949 C 0 0 0 0 0 0 1.1736 -3.1390 0.9656 C 0 0 0 0 0 0 0.9977 -4.0265 2.0395 C 0 0 0 0 0 0 -0.0474 -3.8564 2.9620 C 0 0 0 0 0 0 1.8833 -5.0510 2.1404 O 0 0 0 0 0 0 2.2267 -3.4011 0.1267 O 0 0 0 0 0 0 0.4352 -1.0698 -0.3353 C 0 0 0 0 0 0 1.3348 -1.1814 -1.1748 O 0 0 0 0 0 0 -0.4990 -0.1205 -0.2959 O 0 0 0 0 0 0 -0.6286 1.1356 -1.4136 P 0 0 0 0 0 0 0.5152 2.0624 -1.2732 O 0 0 0 0 0 0 -1.9822 1.9375 -0.7944 O 0 0 0 0 0 0 -2.2541 3.2799 -1.1391 C 0 0 0 0 0 0 -2.4565 3.4814 -2.6516 C 0 0 1 0 0 0 -3.0118 2.6490 -3.0881 H 0 0 0 0 0 0 -3.1447 4.8115 -2.9840 C 0 0 1 0 0 0 -2.7685 5.6087 -2.3411 H 0 0 0 0 0 0 -2.7246 5.0357 -4.4264 C 0 0 1 0 0 0 -2.6748 6.0928 -4.6907 H 0 0 0 0 0 0 -1.3116 4.4198 -4.4480 C 0 0 1 0 0 0 -0.4996 5.1489 -4.4762 H 0 0 0 0 0 0 -1.2051 3.6138 -3.3199 O 0 0 0 0 0 0 -1.1307 3.5797 -5.6721 N 0 0 0 0 0 0 -1.0215 2.2064 -5.7903 C 0 0 0 0 0 0 -0.8686 1.7718 -7.0187 N 0 0 0 0 0 0 -0.8062 2.9315 -7.7766 C 0 0 0 0 0 0 -0.9574 4.0694 -6.9451 C 0 0 0 0 0 0 -0.9493 5.3720 -7.3489 N 0 0 0 0 0 0 -0.7749 5.4687 -8.6715 C 0 0 0 0 0 0 -0.6209 4.4890 -9.5709 N 0 0 0 0 0 0 -0.6307 3.2052 -9.1531 C 0 0 0 0 0 0 -0.4734 2.2418 -10.0642 N 0 0 0 0 0 0 -3.6328 4.3620 -5.3000 O 0 0 0 0 0 0 -4.5574 4.7576 -2.9665 O 0 0 0 0 0 0 -1.7421 -2.6319 3.5059 H 0 0 0 0 0 0 -1.4616 -1.0539 1.6308 H 0 0 0 0 0 0 -0.1662 -4.5497 3.7809 H 0 0 0 0 0 0 2.4576 -4.9067 1.3938 H 0 0 0 0 0 0 2.2525 -2.7420 -0.5652 H 0 0 0 0 0 0 -3.1612 3.5649 -0.6078 H 0 0 0 0 0 0 -1.4490 3.9160 -0.7702 H 0 0 0 0 0 0 -1.0670 1.5379 -4.9376 H 0 0 0 0 0 0 -0.7578 6.4736 -9.0690 H 0 0 0 0 0 0 -0.4659 1.2879 -9.7313 H 0 0 0 0 0 0 -0.3377 2.4786 -11.0315 H 0 0 0 0 0 0 -3.0834 3.7261 -5.7521 H 0 0 0 0 0 0 -4.7599 4.4393 -3.8461 H 0 0 0 0 0 0 -1.0266 0.5971 -2.7327 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 12 50 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 45 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 46 1 0 0 0 34 47 1 0 0 0 35 48 1 0 0 0 36 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC03869731 > 16_S_24_18_15_17 > 18_S_36_20_16_19 > 20_S_35_22_18_21 > 22_R_24_25_20_23 > -48.954 > 0.000107006 > 1 > 16_S_24_18_15_17 > 18_S_36_20_16_19 > 20_S_35_22_18_21 > 22_R_24_25_20_23 $$$$ ZINC03869909 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.6453 0.5438 0.8848 C 0 0 0 0 0 0 5.5221 1.5227 0.5962 C 0 0 0 0 0 0 4.1837 1.0825 0.6573 C 0 0 0 0 0 0 3.1267 1.9700 0.3788 C 0 0 0 0 0 0 3.3909 3.3318 0.0478 C 0 0 0 0 0 0 4.7386 3.7565 -0.0175 C 0 0 0 0 0 0 5.7997 2.8661 0.2507 C 0 0 0 0 0 0 7.2272 3.3728 0.1466 C 0 0 0 0 0 0 2.3427 4.1783 -0.1937 N 0 0 0 0 0 0 1.0560 3.6450 -0.3503 C 0 0 0 0 0 0 0.8194 2.3456 -0.0196 C 0 0 0 0 0 0 -0.5199 1.7653 -0.1404 C 0 0 0 0 0 0 -0.8268 0.6057 0.1490 O 0 0 0 0 0 0 -1.4869 2.6433 -0.6201 N 0 0 0 0 0 0 -2.4203 2.2950 -0.7417 H 0 0 0 0 0 0 -1.2567 3.9620 -0.9925 C 0 0 0 0 0 0 -2.1710 4.6580 -1.4187 O 0 0 0 0 0 0 0.0442 4.4348 -0.8501 N 0 0 0 0 0 0 0.2990 5.3305 -1.2920 H 0 0 0 0 0 0 1.8502 1.5331 0.4134 N 0 0 0 0 0 0 2.5087 5.6352 -0.1036 C 0 0 0 0 0 0 2.7823 6.3049 -1.4638 C 0 0 2 0 0 0 3.3697 5.6440 -2.1040 H 0 0 0 0 0 0 3.5256 7.6594 -1.2928 C 0 0 2 0 0 0 2.9348 8.3573 -0.6986 H 0 0 0 0 0 0 3.9154 8.2969 -2.6376 C 0 0 1 0 0 0 4.1458 7.4776 -3.3162 H 0 0 0 0 0 0 2.8586 9.2869 -3.1686 C 0 0 0 0 0 0 2.9995 9.4318 -4.5656 O 0 0 0 0 0 0 2.6925 8.0783 -5.4300 P 0 0 0 0 0 0 1.8435 8.5134 -6.5958 O 0 0 0 0 0 0 5.1081 9.0618 -2.5643 O 0 0 0 0 0 0 4.7798 7.4932 -0.6611 O 0 0 0 0 0 0 1.5112 6.5098 -2.0613 O 0 0 0 0 0 0 7.2518 0.8956 1.7192 H 0 0 0 0 0 0 6.2585 -0.4424 1.1418 H 0 0 0 0 0 0 7.2862 0.4354 0.0096 H 0 0 0 0 0 0 3.9650 0.0559 0.9069 H 0 0 0 0 0 0 4.9744 4.7721 -0.3003 H 0 0 0 0 0 0 7.7439 3.2664 1.0999 H 0 0 0 0 0 0 7.7738 2.8173 -0.6153 H 0 0 0 0 0 0 7.2532 4.4275 -0.1317 H 0 0 0 0 0 0 1.6319 0.5609 0.5484 H 0 0 0 0 0 0 1.6386 6.0916 0.3692 H 0 0 0 0 0 0 3.3208 5.8526 0.5891 H 0 0 0 0 0 0 1.8422 8.9597 -2.9477 H 0 0 0 0 0 0 2.9519 10.2619 -2.6939 H 0 0 0 0 0 0 5.1670 9.3533 -3.4748 H 0 0 0 0 0 0 5.3047 8.0632 -1.2361 H 0 0 0 0 0 0 1.6689 6.7272 -3.0259 H 0 0 0 0 0 0 4.0729 7.5974 -5.8047 O 0 5 0 0 0 0 1.9869 7.1234 -4.4745 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 20 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 39 1 0 0 0 7 8 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 34 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 33 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 32 48 1 0 0 0 33 49 1 0 0 0 34 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC03869909 > 22_R_34_24_21_23 > 24_R_33_26_22_25 > 26_R_32_24_28_27 > -122.311 > 0.000104094 > 1 > 22_R_34_24_21_23 > 24_R_33_26_22_25 > 26_R_32_24_28_27 $$$$ ZINC03870414 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.4960 3.2288 5.9480 C 0 0 0 0 0 0 3.8606 2.4797 4.8052 C 0 0 0 0 0 0 5.0455 1.7065 4.8179 C 0 0 0 0 0 0 5.8599 1.6844 5.9675 C 0 0 0 0 0 0 5.4881 2.4321 7.0956 C 0 0 0 0 0 0 4.3148 3.2001 7.0909 C 0 0 0 0 0 0 4.0055 3.8953 8.2167 O 0 0 0 0 0 0 6.2843 2.3942 8.1977 O 0 0 0 0 0 0 7.0096 0.9466 6.0260 O 0 0 0 0 0 0 2.9561 2.4651 3.5825 C 0 0 2 0 0 0 2.3405 3.3663 3.6170 H 0 0 0 0 0 0 2.0337 1.2264 3.5355 C 0 0 2 0 0 0 2.6581 0.3471 3.3692 H 0 0 0 0 0 0 1.0661 1.3443 2.3547 C 0 0 0 0 0 0 1.7549 1.8685 1.1066 C 0 0 0 0 0 0 1.1039 1.7948 -0.1445 C 0 0 0 0 0 0 1.7518 2.2674 -1.3035 C 0 0 0 0 0 0 3.0476 2.8109 -1.2183 C 0 0 0 0 0 0 3.6962 2.8882 0.0299 C 0 0 0 0 0 0 3.0535 2.4305 1.1971 C 0 0 0 0 0 0 3.7357 2.5238 2.3899 O 0 0 0 0 0 0 3.6639 3.2599 -2.3507 O 0 0 0 0 0 0 -0.1524 1.2649 -0.2320 O 0 0 0 0 0 0 1.2662 1.0894 4.7275 O 0 0 0 0 0 0 1.6194 0.2031 5.6804 C 0 0 0 0 0 0 2.5921 -0.5478 5.5911 O 0 0 0 0 0 0 0.7243 0.2416 6.8675 C 0 0 0 0 0 0 -0.4357 1.0572 6.8974 C 0 0 0 0 0 0 -1.2558 1.0681 8.0394 C 0 0 0 0 0 0 -0.9281 0.2774 9.1491 C 0 0 0 0 0 0 0.2171 -0.5328 9.1360 C 0 0 0 0 0 0 1.0439 -0.5536 7.9956 C 0 0 0 0 0 0 0.4960 -1.2841 10.2433 O 0 0 0 0 0 0 -1.7156 0.2824 10.2582 O 0 0 0 0 0 0 -2.3783 1.8302 8.1128 O 0 0 0 0 0 0 2.5880 3.8144 5.9576 H 0 0 0 0 0 0 5.3111 1.1291 3.9445 H 0 0 0 0 0 0 4.7046 3.7166 8.8360 H 0 0 0 0 0 0 7.0041 1.8207 7.9586 H 0 0 0 0 0 0 7.1676 0.4443 5.2404 H 0 0 0 0 0 0 0.2595 2.0376 2.5954 H 0 0 0 0 0 0 0.6043 0.3777 2.1519 H 0 0 0 0 0 0 1.2663 2.2161 -2.2670 H 0 0 0 0 0 0 4.6897 3.3041 0.1089 H 0 0 0 0 0 0 4.5231 3.6252 -2.2037 H 0 0 0 0 0 0 -0.5096 1.2747 -1.1074 H 0 0 0 0 0 0 -0.7106 1.6766 6.0561 H 0 0 0 0 0 0 1.9286 -1.1743 7.9787 H 0 0 0 0 0 0 1.3007 -1.7746 10.1646 H 0 0 0 0 0 0 -1.2889 -0.3157 10.8619 H 0 0 0 0 0 0 -2.7425 1.6689 8.9764 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 35 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 48 1 0 0 0 33 49 1 0 0 0 34 50 1 0 0 0 35 51 1 0 0 0 M END > ZINC03870414 > 10_R_21_12_2_11 > 12_S_24_10_14_13 > -51.8807 > 0.000127771 > 1 > 10_R_21_12_2_11 > 12_S_24_10_14_13 $$$$ ZINC03871676 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 4.0880 -4.7970 -5.4255 C 0 0 0 0 0 0 3.0352 -4.1619 -4.5482 C 0 0 0 0 0 0 2.0916 -4.9640 -4.0685 N 0 0 0 0 0 0 1.1704 -4.3750 -3.2864 C 0 0 0 0 0 0 1.1795 -3.0015 -3.0156 C 0 0 0 0 0 0 2.2468 -2.2672 -3.5595 C 0 0 0 0 0 0 3.1553 -2.8582 -4.3512 N 0 0 0 0 0 0 2.3812 -0.9563 -3.4145 N 0 0 0 0 0 0 0.1186 -2.3601 -2.1237 C 0 0 0 0 0 0 -0.9847 -1.6149 -2.7621 N 0 0 0 0 0 0 -1.4358 -1.8553 -4.0135 C 0 0 0 0 0 0 -2.4550 -1.3717 -4.5173 O 0 0 0 0 0 0 -1.5535 -0.6250 -1.9503 C 0 0 0 0 0 0 -1.2226 0.6839 -2.0749 C 0 0 0 0 0 0 -1.6225 1.7198 -1.0292 C 0 0 0 0 0 0 -0.4912 1.8594 0.0077 C 0 0 0 0 0 0 0.6766 2.3821 -0.6076 O 0 0 0 0 0 0 2.0509 1.5472 -0.3033 P 0 0 0 0 0 0 1.9307 0.2628 -1.1021 O 0 0 0 0 0 0 -0.1619 1.2478 -3.4035 S 0 0 0 0 0 0 -0.7208 2.9088 -3.8544 C 0 0 0 0 0 0 -1.9198 3.2055 -3.9185 O 0 0 0 0 0 0 0.3687 3.8176 -4.3054 C 0 0 0 0 0 0 1.6532 3.7665 -3.7172 C 0 0 0 0 0 0 2.6681 4.6429 -4.1428 C 0 0 0 0 0 0 2.4112 5.5807 -5.1613 C 0 0 0 0 0 0 1.1317 5.6467 -5.7474 C 0 0 0 0 0 0 0.1132 4.7720 -5.3164 C 0 0 0 0 0 0 -2.4767 -1.1807 -0.8733 C 0 0 0 0 0 0 3.9384 -5.8730 -5.5099 H 0 0 0 0 0 0 4.0511 -4.3605 -6.4229 H 0 0 0 0 0 0 5.0769 -4.6164 -5.0050 H 0 0 0 0 0 0 0.3970 -5.0147 -2.8878 H 0 0 0 0 0 0 2.0750 -0.5255 -2.4959 H 0 0 0 0 0 0 3.2929 -0.5803 -3.5933 H 0 0 0 0 0 0 0.6273 -1.7175 -1.4068 H 0 0 0 0 0 0 -0.3280 -3.1421 -1.5112 H 0 0 0 0 0 0 -0.7874 -2.5679 -4.5443 H 0 0 0 0 0 0 -2.5404 1.4212 -0.5276 H 0 0 0 0 0 0 -1.8376 2.6936 -1.4572 H 0 0 0 0 0 0 -0.7728 2.5333 0.8143 H 0 0 0 0 0 0 -0.2976 0.8882 0.4692 H 0 0 0 0 0 0 1.8717 3.0731 -2.9109 H 0 0 0 0 0 0 3.6344 4.5843 -3.6610 H 0 0 0 0 0 0 3.1944 6.2518 -5.4786 H 0 0 0 0 0 0 0.9286 6.3709 -6.5210 H 0 0 0 0 0 0 -0.8701 4.8283 -5.7597 H 0 0 0 0 0 0 -3.4628 -0.7246 -0.9544 H 0 0 0 0 0 0 -2.5979 -2.2608 -0.9519 H 0 0 0 0 0 0 -2.0679 -0.9568 0.1129 H 0 0 0 0 0 0 3.1741 2.4277 -0.7978 O 0 5 0 0 0 0 2.0749 1.3105 1.1905 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC03871676 > -140.314 > 0.000118702 > 1 $$$$ ZINC03871774 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 4.0563 3.6263 -0.3897 C 0 0 0 0 0 0 3.9337 2.2129 -0.3800 O 0 0 0 0 0 0 2.6716 1.6600 -0.2988 C 0 0 0 0 0 0 1.4866 2.4272 -0.1853 C 0 0 0 0 0 0 0.2322 1.7933 -0.0981 C 0 0 0 0 0 0 0.1527 0.3882 -0.1266 C 0 0 0 0 0 0 1.3239 -0.4005 -0.2434 C 0 0 0 0 0 0 2.5756 0.2501 -0.3268 C 0 0 0 0 0 0 4.2704 -0.8447 -0.4794 Br 0 0 0 0 0 0 1.3146 -1.7800 -0.2802 O 0 0 0 0 0 0 0.0642 -2.4471 -0.1443 C 0 0 0 0 0 0 0.2431 -3.9637 -0.2516 C 0 0 0 0 0 0 -1.0804 -4.7023 0.0328 C 0 0 0 0 0 0 -1.0397 -6.2367 -0.1759 C 0 0 1 0 0 0 -0.1668 -6.6265 0.3477 H 0 0 0 0 0 0 -2.3114 -6.9012 0.4341 C 0 0 0 0 0 0 -2.1855 -8.4097 0.7750 C 0 0 0 0 0 0 -3.2547 -8.9240 1.7552 C 0 0 0 0 0 0 -4.1815 -8.1594 2.1110 O 0 0 0 0 0 0 -0.8769 -6.5539 -1.6785 C 0 0 0 0 0 0 -1.7208 -6.0749 -2.4719 O 0 0 0 0 0 0 -1.0350 2.6193 0.0362 C 0 0 0 0 0 0 -1.8218 2.3104 1.3013 C 0 0 0 0 0 0 -3.1357 1.8120 1.2313 C 0 0 0 0 0 0 -3.8695 1.5741 2.3320 N 0 0 0 0 0 0 -3.2800 1.8151 3.4838 C 0 0 0 0 0 0 -2.0582 2.2771 3.6912 N 0 0 0 0 0 0 -1.3287 2.5214 2.5975 C 0 0 0 0 0 0 -0.0987 2.9850 2.8230 N 0 0 0 0 0 0 -4.0195 1.5529 4.5905 N 0 0 0 0 0 0 5.1095 3.8933 -0.4756 H 0 0 0 0 0 0 3.5346 4.0661 -1.2407 H 0 0 0 0 0 0 3.6796 4.0654 0.5350 H 0 0 0 0 0 0 1.5193 3.5052 -0.1613 H 0 0 0 0 0 0 -0.8232 -0.0678 -0.0558 H 0 0 0 0 0 0 -0.3778 -2.2011 0.8225 H 0 0 0 0 0 0 -0.6252 -2.1242 -0.9260 H 0 0 0 0 0 0 0.6068 -4.2116 -1.2499 H 0 0 0 0 0 0 1.0064 -4.3043 0.4478 H 0 0 0 0 0 0 -1.3731 -4.4904 1.0603 H 0 0 0 0 0 0 -1.8728 -4.2873 -0.5922 H 0 0 0 0 0 0 -2.5719 -6.3728 1.3505 H 0 0 0 0 0 0 -3.1630 -6.7585 -0.2324 H 0 0 0 0 0 0 -2.2246 -9.0046 -0.1368 H 0 0 0 0 0 0 -1.2168 -8.6040 1.2328 H 0 0 0 0 0 0 -0.7978 3.6840 0.0320 H 0 0 0 0 0 0 -1.6573 2.4407 -0.8419 H 0 0 0 0 0 0 -3.6125 1.6187 0.2816 H 0 0 0 0 0 0 0.5780 2.7034 2.1301 H 0 0 0 0 0 0 0.2023 2.8381 3.7734 H 0 0 0 0 0 0 -4.7865 0.9201 4.4325 H 0 0 0 0 0 0 -3.4822 1.4151 5.4289 H 0 0 0 0 0 0 -3.1191 -10.0991 2.1655 O 0 5 0 0 0 0 0.1549 -7.1719 -2.0251 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 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 22 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 53 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC03871774 > 14_S_20_16_13_15 > -92.5643 > 8.51544e-05 > 1 > 14_S_20_16_13_15 $$$$ ZINC03871774 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 3.9198 3.1804 -0.7001 C 0 0 0 0 0 0 3.2743 2.6942 0.4662 O 0 0 0 0 0 0 2.4184 1.6549 0.2126 C 0 0 0 0 0 0 1.0406 1.9240 0.0997 C 0 0 0 0 0 0 0.1397 0.8706 -0.1475 C 0 0 0 0 0 0 0.6278 -0.4361 -0.3194 C 0 0 0 0 0 0 1.9990 -0.7356 -0.1618 C 0 0 0 0 0 0 2.8922 0.3251 0.1085 C 0 0 0 0 0 0 4.8626 -0.0619 0.3653 Br 0 0 0 0 0 0 2.5171 -2.0122 -0.2360 O 0 0 0 0 0 0 1.6825 -3.0940 -0.6577 C 0 0 0 0 0 0 0.9900 -3.8189 0.5247 C 0 0 0 0 0 0 -0.5295 -3.6039 0.7646 C 0 0 0 0 0 0 -1.4824 -4.2730 -0.2695 C 0 0 1 0 0 0 -1.0736 -5.2498 -0.5289 H 0 0 0 0 0 0 -2.9302 -4.5053 0.2464 C 0 0 0 0 0 0 -3.0870 -5.3245 1.5575 C 0 0 0 0 0 0 -3.4759 -4.4350 2.7338 C 0 0 0 0 0 0 -4.5514 -3.7932 2.6782 O 0 0 0 0 0 0 -1.5617 -3.4445 -1.5649 C 0 0 0 0 0 0 -2.0344 -2.2862 -1.4878 O 0 0 0 0 0 0 -1.3625 1.0969 -0.1563 C 0 0 0 0 0 0 -2.0470 0.3908 1.0113 C 0 0 0 0 0 0 -3.0316 -0.5834 0.7744 C 0 0 0 0 0 0 -3.1908 -0.9971 3.0575 C 0 0 0 0 0 0 -2.2842 -0.0702 3.3574 N 0 0 0 0 0 0 -1.7157 0.6034 2.3541 C 0 0 0 0 0 0 -0.8012 1.5033 2.7310 N 0 0 0 0 0 0 -3.7395 -1.7148 4.0736 N 0 0 0 0 0 0 4.5943 3.9933 -0.4321 H 0 0 0 0 0 0 4.5096 2.4059 -1.1917 H 0 0 0 0 0 0 3.1938 3.5682 -1.4160 H 0 0 0 0 0 0 0.6835 2.9367 0.2183 H 0 0 0 0 0 0 -0.0855 -1.2064 -0.5512 H 0 0 0 0 0 0 1.0190 -2.8172 -1.4727 H 0 0 0 0 0 0 2.3660 -3.8085 -1.1166 H 0 0 0 0 0 0 1.1425 -4.8905 0.3932 H 0 0 0 0 0 0 1.5287 -3.5718 1.4393 H 0 0 0 0 0 0 -0.7361 -4.0399 1.7399 H 0 0 0 0 0 0 -0.7765 -2.5543 0.8966 H 0 0 0 0 0 0 -3.4401 -3.5461 0.3330 H 0 0 0 0 0 0 -3.4786 -5.0270 -0.5384 H 0 0 0 0 0 0 -3.8856 -6.0557 1.4374 H 0 0 0 0 0 0 -2.1845 -5.8892 1.7893 H 0 0 0 0 0 0 -1.5931 2.1618 -0.1179 H 0 0 0 0 0 0 -1.7622 0.7186 -1.0998 H 0 0 0 0 0 0 -3.3748 -0.8835 -0.2066 H 0 0 0 0 0 0 -0.0840 1.6459 2.0350 H 0 0 0 0 0 0 -0.4424 1.3400 3.6572 H 0 0 0 0 0 0 -4.1530 -2.5824 3.6778 H 0 0 0 0 0 0 -3.0304 -2.0670 4.6956 H 0 0 0 0 0 0 -2.6728 -4.2497 3.6727 O 0 5 0 0 0 0 -1.1025 -3.9585 -2.6049 O 0 5 0 0 0 0 -3.6139 -1.2036 1.8210 N 0 3 0 0 0 0 -4.2479 -2.0043 1.6458 H 0 0 0 0 0 0 1 2 1 0 0 0 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 22 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 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 54 2 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 54 55 1 0 0 0 M CHG 3 52 -1 53 -1 54 1 M END > ZINC03871774 > 14_S_20_16_13_15 > -210.974 > 9.39215e-05 > 1 > 14_S_20_16_13_15 $$$$ ZINC03871895 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -3.1565 3.0162 -1.5767 C 0 0 0 0 0 0 -2.9445 1.8321 -0.9008 C 0 0 0 0 0 0 -1.5912 1.6526 -0.5619 N 0 0 0 0 0 0 -0.8208 2.6357 -1.0083 C 0 0 0 0 0 0 -1.6843 3.9032 -1.8581 S 0 0 0 0 0 0 0.5423 2.6727 -0.8237 N 0 0 0 0 0 0 -4.0923 0.9434 -0.5521 C 0 0 0 0 0 0 -5.2099 1.4858 -0.2302 N 0 0 0 0 0 0 -6.2676 0.5731 -0.1051 O 0 0 0 0 0 0 -7.0577 0.8939 1.0388 C 0 0 0 0 0 0 -7.6824 -0.3824 1.6101 C 0 0 0 0 0 0 -7.0193 -1.4376 1.4715 O 0 0 0 0 0 0 -3.7717 -0.5590 -0.6489 C 0 0 0 0 0 0 -2.9597 -1.0119 -1.4606 O 0 0 0 0 0 0 -4.4463 -1.3244 0.2243 N 0 0 0 0 0 0 -4.4640 -2.7717 0.4190 C 0 0 1 0 0 0 -5.3787 -3.2381 0.0506 H 0 0 0 0 0 0 -3.1884 -3.5609 0.0582 C 0 0 1 0 0 0 -2.3238 -2.9457 -0.1887 H 0 0 0 0 0 0 -3.1180 -3.9648 1.4646 N 0 0 0 0 0 0 -4.1300 -3.1496 1.8705 C 0 0 0 0 0 0 -4.4873 -2.8818 2.9983 O 0 0 0 0 0 0 -2.0672 -4.9382 2.3544 S 0 0 0 0 0 0 -2.6600 -6.2774 2.4693 O 0 0 0 0 0 0 -0.7064 -4.8070 1.8099 O 0 0 0 0 0 0 -1.9867 -4.3524 3.9159 O 0 0 0 0 0 0 -3.2886 -4.7965 -0.8300 C 0 0 0 0 0 0 -2.0617 -5.4958 -0.7367 O 0 0 0 0 0 0 -1.9101 -6.6593 -1.3465 C 0 0 0 0 0 0 -2.7161 -7.1959 -2.0966 O 0 0 0 0 0 0 -0.6982 -7.1676 -0.9819 N 0 0 0 0 0 0 -4.1036 3.4037 -1.9213 H 0 0 0 0 0 0 0.9768 1.8074 -0.5409 H 0 0 0 0 0 0 1.0887 3.2629 -1.4300 H 0 0 0 0 0 0 -7.8390 1.6053 0.7721 H 0 0 0 0 0 0 -6.4647 1.3335 1.8421 H 0 0 0 0 0 0 -5.2320 -0.8686 0.7019 H 0 0 0 0 0 0 -2.8697 -4.1262 4.1695 H 0 0 0 0 0 0 -4.1154 -5.4399 -0.5238 H 0 0 0 0 0 0 -3.4648 -4.5101 -1.8679 H 0 0 0 0 0 0 -0.1623 -6.6381 -0.3100 H 0 0 0 0 0 0 -0.4509 -8.0752 -1.3349 H 0 0 0 0 0 0 -8.7820 -0.2794 2.1929 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 2 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 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 27 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 38 1 0 0 0 27 28 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 41 1 0 0 0 31 42 1 0 0 0 M CHG 1 43 -1 M END > ZINC03871895 > 16_S_15_21_18_17 > 18_R_20_27_16_19 > -92.5721 > 8.19705e-05 > 1 > 16_S_15_21_18_17 > 18_R_20_27_16_19 $$$$ ZINC03871960 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.1114 3.5164 -4.5153 C 0 0 0 0 0 0 0.9823 4.0581 -3.0739 C 0 0 0 0 0 0 -0.2180 3.4197 -2.3362 C 0 0 0 0 0 0 0.7090 5.5857 -3.1107 C 0 0 0 0 0 0 1.1490 6.2682 -2.1581 O 0 0 0 0 0 0 2.2178 3.8136 -2.3768 O 0 0 0 0 0 0 2.3949 2.4406 -2.1137 N 0 0 0 0 0 0 3.2676 2.1655 -1.2185 C 0 0 0 0 0 0 3.3729 0.7454 -0.7766 C 0 0 0 0 0 0 2.2317 0.0104 -0.5305 C 0 0 0 0 0 0 2.5767 -1.6335 -0.0729 S 0 0 0 0 0 0 4.2818 -1.2740 -0.2705 C 0 0 0 0 0 0 4.5405 -0.0290 -0.6472 N 0 0 0 0 0 0 5.2586 -2.2228 -0.0688 N 0 0 0 0 0 0 4.2246 3.1180 -0.4868 C 0 0 0 0 0 0 4.7326 2.8485 0.6078 O 0 0 0 0 0 0 4.5090 4.2521 -1.1410 N 0 0 0 0 0 0 5.4876 5.2329 -0.6808 C 0 0 1 0 0 0 5.1926 5.7500 0.2325 H 0 0 0 0 0 0 6.9275 4.6814 -0.6161 C 0 0 2 0 0 0 7.3522 4.7381 0.3870 H 0 0 0 0 0 0 7.3334 5.7752 -1.4823 N 0 0 0 0 0 0 6.0424 6.1620 -1.7710 C 0 0 0 0 0 0 5.6057 6.9177 -2.6103 O 0 0 0 0 0 0 8.5727 6.0871 -2.0255 C 0 0 0 0 0 0 9.4755 5.0985 -2.2360 C 0 0 0 0 0 0 9.2012 3.6222 -1.9315 C 0 0 0 0 0 0 7.4915 3.1691 -1.5004 S 0 0 0 0 0 0 10.9072 5.3606 -2.7108 C 0 0 0 0 0 0 11.6520 6.3249 -1.8546 N 0 3 0 0 0 0 12.4969 7.2164 -2.4401 C 0 0 0 0 0 0 13.2912 8.0878 -1.6629 C 0 0 0 0 0 0 13.2169 8.0135 -0.2581 C 0 0 0 0 0 0 12.3522 7.0716 0.3332 C 0 0 0 0 0 0 11.5840 6.2270 -0.4977 C 0 0 0 0 0 0 8.8385 7.6205 -2.1416 C 0 0 0 0 0 0 8.6179 8.2353 -1.0824 O 0 0 0 0 0 0 1.2984 2.4448 -4.5351 H 0 0 0 0 0 0 0.2024 3.7019 -5.0880 H 0 0 0 0 0 0 1.9309 4.0135 -5.0340 H 0 0 0 0 0 0 -0.2304 3.7328 -1.2921 H 0 0 0 0 0 0 -1.1592 3.7407 -2.7843 H 0 0 0 0 0 0 -0.1973 2.3323 -2.3709 H 0 0 0 0 0 0 1.2125 0.3618 -0.5965 H 0 0 0 0 0 0 4.9947 -3.1946 -0.0785 H 0 0 0 0 0 0 6.1786 -2.0014 -0.4160 H 0 0 0 0 0 0 3.9233 4.4784 -1.9443 H 0 0 0 0 0 0 9.8351 3.3205 -1.0980 H 0 0 0 0 0 0 9.4901 3.0145 -2.7895 H 0 0 0 0 0 0 11.4958 4.4442 -2.7259 H 0 0 0 0 0 0 10.8738 5.7491 -3.7294 H 0 0 0 0 0 0 12.4781 7.2474 -3.5192 H 0 0 0 0 0 0 13.9169 8.8283 -2.1424 H 0 0 0 0 0 0 13.7940 8.6906 0.3587 H 0 0 0 0 0 0 12.2493 7.0186 1.4088 H 0 0 0 0 0 0 10.8931 5.4987 -0.1013 H 0 0 0 0 0 0 0.0041 6.0307 -4.0462 O 0 5 0 0 0 0 9.6912 7.9053 -3.0119 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 57 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 28 1 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 2 0 0 0 25 36 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 36 37 2 0 0 0 36 58 1 0 0 0 M CHG 3 30 1 57 -1 58 -1 M END > ZINC03871960 > 18_R_17_20_23_19 > 20_R_28_22_18_21 > -21.2288 > 8.74821e-05 > 1 > 18_R_17_20_23_19 > 20_R_28_22_18_21 $$$$ ZINC03873170 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.9153 6.3765 0.0362 C 0 0 0 0 0 0 -0.6144 7.7489 -0.0321 C 0 0 0 0 0 0 -0.4157 8.3972 -1.2775 C 0 0 0 0 0 0 -0.5659 7.6228 -2.4569 C 0 0 0 0 0 0 -0.8674 6.2468 -2.3866 C 0 0 0 0 0 0 -1.0263 5.6064 -1.1403 C 0 0 0 0 0 0 -1.3527 4.1389 -1.0712 C 0 0 0 0 0 0 -1.9700 3.5880 -1.9841 O 0 0 0 0 0 0 -0.8674 3.5125 -0.0001 N 0 0 0 0 0 0 -0.8714 2.0989 0.3253 C 0 0 2 0 0 0 -1.0681 1.5019 -0.5661 H 0 0 0 0 0 0 -1.9313 1.7960 1.4157 C 0 0 0 0 0 0 -3.3946 2.0626 0.9899 C 0 0 0 0 0 0 -4.4041 1.7821 2.1037 C 0 0 0 0 0 0 -5.1888 0.8204 1.9432 O 0 0 0 0 0 0 0.5715 1.8207 0.7849 C 0 0 0 0 0 0 1.1952 2.7827 1.3041 O 0 0 0 0 0 0 -0.0995 9.8007 -1.3015 N 0 0 0 0 0 0 -0.1890 10.6169 -0.0941 C 0 0 0 0 0 0 0.2661 11.9941 -0.5503 C 0 0 1 0 0 0 -0.5220 12.7319 -0.3905 H 0 0 0 0 0 0 1.5869 12.4704 0.0897 C 0 0 0 0 0 0 2.2399 13.4780 -0.7393 N 0 0 0 0 0 0 1.9772 13.6385 -2.1037 C 0 0 0 0 0 0 1.0878 12.8127 -2.7225 C 0 0 0 0 0 0 0.7139 13.0611 -4.1371 C 0 0 0 0 0 0 -0.2509 12.5205 -4.6753 O 0 0 0 0 0 0 1.4595 14.0223 -4.8380 N 0 0 0 0 0 0 2.3398 14.7216 -4.2098 C 0 0 0 0 0 0 2.6106 14.6173 -2.8542 N 0 0 0 0 0 0 3.2813 15.2054 -2.3939 H 0 0 0 0 0 0 3.0757 15.6534 -4.8951 N 0 0 0 0 0 0 0.4442 11.8153 -1.9773 N 0 0 0 0 0 0 0.4102 10.5184 -2.3311 C 0 0 0 0 0 0 0.8646 10.0634 -3.3794 O 0 0 0 0 0 0 -1.0634 5.9118 1.0020 H 0 0 0 0 0 0 -0.5383 8.2755 0.9050 H 0 0 0 0 0 0 -0.4587 8.0594 -3.4381 H 0 0 0 0 0 0 -0.9747 5.6703 -3.2945 H 0 0 0 0 0 0 -0.1633 3.9635 0.5755 H 0 0 0 0 0 0 -1.8396 0.7501 1.7106 H 0 0 0 0 0 0 -1.7063 2.3739 2.3133 H 0 0 0 0 0 0 -3.5210 3.1026 0.6943 H 0 0 0 0 0 0 -3.6461 1.4572 0.1198 H 0 0 0 0 0 0 -1.2182 10.6364 0.2679 H 0 0 0 0 0 0 0.4530 10.2275 0.6971 H 0 0 0 0 0 0 1.4074 12.8610 1.0923 H 0 0 0 0 0 0 2.2766 11.6309 0.1945 H 0 0 0 0 0 0 2.9575 14.0118 -0.2727 H 0 0 0 0 0 0 2.9258 15.7544 -5.8888 H 0 0 0 0 0 0 3.8312 16.2151 -4.5439 H 0 0 0 0 0 0 -4.4069 2.5531 3.0896 O 0 5 0 0 0 0 1.0567 0.6907 0.5635 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 18 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC03873170 > 10_R_9_16_12_11 > 20_R_33_19_22_21 > 29.1341 > 7.68056e-05 > 1 > 10_R_9_16_12_11 > 20_R_33_19_22_21 $$$$ ZINC03873367 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.0665 -0.4220 -0.3264 C 0 0 0 0 0 0 -2.9329 1.1033 -0.3282 C 0 0 0 0 0 0 -4.0449 1.9242 -0.0171 C 0 0 0 0 0 0 -3.8395 3.3257 0.1086 C 0 0 0 0 0 0 -2.5343 3.8547 -0.1351 C 0 0 0 0 0 0 -1.5238 3.0516 -0.4800 N 0 0 0 0 0 0 -1.6772 1.7188 -0.5968 C 0 0 0 0 0 0 -0.4365 0.9525 -1.0482 C 0 0 0 0 0 0 -0.5587 -0.1617 -1.6108 O 0 0 0 0 0 0 -2.1139 5.2956 -0.0441 C 0 0 0 0 0 0 -0.7565 5.6766 0.0530 C 0 0 0 0 0 0 -0.4023 7.0287 0.1365 C 0 0 0 0 0 0 -1.4194 7.9995 0.1132 C 0 0 0 0 0 0 -2.7617 7.5634 0.0382 C 0 0 0 0 0 0 -3.0801 6.2509 -0.0408 N 0 0 0 0 0 0 -3.9113 8.5244 0.0710 C 0 0 0 0 0 0 -5.0905 8.1642 0.1531 O 0 0 0 0 0 0 -3.5965 10.0104 0.0113 C 0 0 0 0 0 0 -2.1451 10.4324 -0.2891 C 0 0 2 0 0 0 -1.0746 9.4356 0.2126 C 0 0 0 0 0 0 0.0297 9.8321 0.5854 O 0 0 0 0 0 0 -1.8444 11.7920 0.0861 O 0 0 0 0 0 0 -1.8308 12.1234 1.4756 C 0 0 0 0 0 0 -4.4997 10.8995 0.1422 N 0 0 0 0 0 0 -4.8772 4.1219 0.4539 N 0 0 0 0 0 0 -5.3981 1.3300 0.1662 C 0 0 0 0 0 0 -5.9744 0.6160 -0.9050 C 0 0 0 0 0 0 -7.2310 -0.0005 -0.7828 C 0 0 0 0 0 0 -7.9515 0.0803 0.4316 C 0 0 0 0 0 0 -7.3954 0.7972 1.5154 C 0 0 0 0 0 0 -6.1366 1.4424 1.3729 C 0 0 0 0 0 0 -5.6475 2.2343 2.3751 O 0 0 0 0 0 0 -8.1463 0.8700 2.6685 O 0 0 0 0 0 0 -7.4705 0.5590 3.8789 C 0 0 0 0 0 0 -9.1849 -0.5087 0.6276 O 0 0 0 0 0 0 -9.7492 -1.2627 -0.4338 C 0 0 0 0 0 0 -2.1989 -0.8832 0.1467 H 0 0 0 0 0 0 -3.9264 -0.7826 0.2345 H 0 0 0 0 0 0 -3.1312 -0.7979 -1.3478 H 0 0 0 0 0 0 0.0139 4.9144 0.0554 H 0 0 0 0 0 0 0.6398 7.3074 0.2085 H 0 0 0 0 0 0 -2.7861 11.9248 1.9607 H 0 0 0 0 0 0 -1.0508 11.6026 2.0297 H 0 0 0 0 0 0 -1.6347 13.1905 1.5787 H 0 0 0 0 0 0 -5.3991 10.4584 0.2987 H 0 0 0 0 0 0 -2.0513 10.4176 -1.3750 H 0 0 0 0 0 0 -4.6432 5.1098 0.3274 H 0 0 0 0 0 0 -5.7658 3.8893 0.0298 H 0 0 0 0 0 0 -5.4249 0.5312 -1.8321 H 0 0 0 0 0 0 -7.6129 -0.5376 -1.6366 H 0 0 0 0 0 0 -5.1409 2.9413 1.9666 H 0 0 0 0 0 0 -8.1714 0.0936 4.5713 H 0 0 0 0 0 0 -6.6427 -0.1364 3.7292 H 0 0 0 0 0 0 -7.0914 1.4624 4.3565 H 0 0 0 0 0 0 -9.1106 -2.1030 -0.7095 H 0 0 0 0 0 0 -10.7084 -1.6693 -0.1140 H 0 0 0 0 0 0 -9.9310 -0.6410 -1.3113 H 0 0 0 0 0 0 0.6939 1.4660 -0.8710 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 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 25 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 58 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 24 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 35 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 36 1 0 0 0 36 55 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03873367 > 105.643 > 8.68657e-05 > 1 > 19_R_22_20_18_46 $$$$ ZINC03875878 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.5872 -2.9689 4.7469 C 0 0 0 0 0 0 -1.6631 -2.4737 3.7910 C 0 0 0 0 0 0 -2.6938 -3.1323 3.6599 O 0 0 0 0 0 0 -1.3714 -1.3347 3.1475 N 0 0 0 0 0 0 -2.1081 -0.5380 2.2256 C 0 0 0 0 0 0 -3.4062 -0.8824 1.7753 C 0 0 0 0 0 0 -4.1326 -0.0130 0.9310 C 0 0 0 0 0 0 -3.5160 1.1579 0.4247 C 0 0 0 0 0 0 -2.2106 1.4865 0.8324 C 0 0 0 0 0 0 -1.5335 0.6813 1.7685 C 0 0 0 0 0 0 -0.0211 1.3898 2.4646 S 0 0 0 0 0 0 -0.5651 2.3306 3.4580 O 0 0 0 0 0 0 0.7097 0.2517 3.0528 O 0 0 0 0 0 0 -4.2291 2.0185 -0.4365 C 0 0 0 0 0 0 -5.6071 1.8126 -0.6499 C 0 0 0 0 0 0 -6.2626 0.7502 0.0132 C 0 0 0 0 0 0 -5.5013 -0.2455 0.6677 C 0 0 0 0 0 0 -6.1369 -1.3583 1.1531 O 0 0 0 0 0 0 -7.6714 0.7769 0.2002 N 0 0 0 0 0 0 -8.1368 1.1717 1.3113 N 0 0 0 0 0 0 -7.2698 1.6182 2.3544 C 0 0 0 0 0 0 -6.7086 2.9154 2.3216 C 0 0 0 0 0 0 -5.7176 3.2870 3.2543 C 0 0 0 0 0 0 -5.3066 2.3701 4.2405 C 0 0 0 0 0 0 -5.9036 1.0965 4.3191 C 0 0 0 0 0 0 -6.8964 0.7277 3.3868 C 0 0 0 0 0 0 -4.0259 2.8318 5.4138 S 0 0 0 0 0 0 -4.5605 3.8748 6.3023 O 0 0 0 0 0 0 -3.4447 1.6057 5.9780 O 0 0 0 0 0 0 -2.8278 3.5747 4.4566 N 0 0 0 0 0 0 -6.5169 2.9352 -1.7270 S 0 0 0 0 0 0 -7.3048 2.0321 -2.5814 O 0 0 0 0 0 0 -7.3198 3.7550 -0.8072 O 0 0 0 0 0 0 -0.8806 -3.9153 5.2003 H 0 0 0 0 0 0 0.3531 -3.1138 4.2150 H 0 0 0 0 0 0 -0.4281 -2.2384 5.5403 H 0 0 0 0 0 0 -0.4490 -0.9251 3.3476 H 0 0 0 0 0 0 -3.8964 -1.7724 2.1347 H 0 0 0 0 0 0 -1.7424 2.4068 0.5129 H 0 0 0 0 0 0 -3.7585 2.8846 -0.8790 H 0 0 0 0 0 0 -7.0445 -1.3342 0.8921 H 0 0 0 0 0 0 -6.9930 3.6101 1.5452 H 0 0 0 0 0 0 -5.2531 4.2608 3.2043 H 0 0 0 0 0 0 -5.5740 0.4004 5.0760 H 0 0 0 0 0 0 -7.3117 -0.2683 3.4186 H 0 0 0 0 0 0 -2.1792 4.0676 5.0609 H 0 0 0 0 0 0 -2.2368 2.8771 3.9732 H 0 0 0 0 0 0 0.6508 2.0209 1.3201 O 0 5 0 0 0 0 -5.4703 3.6813 -2.4431 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 48 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 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 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 49 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC03875878 > 33.1066 > 7.99457e-05 > 1 $$$$ ZINC03881814 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.3565 3.9220 -1.4272 C 0 0 0 0 0 0 0.4274 2.4186 -1.1156 C 0 0 0 0 0 0 -0.7773 1.6483 -0.9585 C 0 0 0 0 0 0 -0.6808 0.2366 -0.8127 C 0 0 0 0 0 0 0.5737 -0.3955 -0.8344 C 0 0 0 0 0 0 1.7495 0.3564 -0.9112 C 0 0 0 0 0 0 1.7068 1.7748 -0.9977 C 0 0 0 0 0 0 3.0205 2.5434 -0.9253 C 0 0 0 0 0 0 4.0699 1.9462 -1.2679 O 0 0 0 0 0 0 2.9323 -0.3246 -0.8873 O 0 0 0 0 0 0 -1.8798 -0.6263 -0.6447 C 0 0 0 0 0 0 -1.8746 -1.8109 -0.9787 O 0 0 0 0 0 0 -3.0694 0.0591 -0.0478 C 0 0 0 0 0 0 -3.2142 1.4685 -0.1914 C 0 0 0 0 0 0 -4.3711 2.1135 0.3442 C 0 0 0 0 0 0 -5.3537 1.3774 1.0532 C 0 0 0 0 0 0 -5.1884 -0.0172 1.1932 C 0 0 0 0 0 0 -4.0687 -0.6630 0.6536 C 0 0 0 0 0 0 -4.0365 -2.0046 0.8805 O 0 0 0 0 0 0 -6.1074 -0.7952 1.8438 O 0 0 0 0 0 0 -6.5969 2.0882 1.6099 C 0 0 1 0 0 0 -6.2433 3.0397 2.0038 H 0 0 0 0 0 0 -7.6434 2.3693 0.5093 C 0 0 2 0 0 0 -7.1952 2.9632 -0.2893 H 0 0 0 0 0 0 -8.8761 3.1130 1.0619 C 0 0 1 0 0 0 -9.6498 3.1411 0.2921 H 0 0 0 0 0 0 -9.4260 2.4288 2.3308 C 0 0 2 0 0 0 -10.1569 3.0721 2.8224 H 0 0 0 0 0 0 -8.3286 2.0188 3.3466 C 0 0 1 0 0 0 -8.7658 1.2841 4.0255 H 0 0 0 0 0 0 -7.2204 1.3824 2.6942 O 0 0 0 0 0 0 -7.8363 3.1910 4.2220 C 0 0 0 0 0 0 -7.0422 2.6701 5.2679 O 0 0 0 0 0 0 -10.1340 1.2716 1.9418 O 0 0 0 0 0 0 -8.5609 4.4624 1.3380 O 0 0 0 0 0 0 -8.0612 1.1330 -0.0535 O 0 0 0 0 0 0 -4.5808 3.4592 0.1856 O 0 0 0 0 0 0 -2.1580 2.2545 -0.9193 C 0 0 0 0 0 0 -2.4523 3.3445 -1.4137 O 0 0 0 0 0 0 0.1613 4.4983 -0.5231 H 0 0 0 0 0 0 1.2644 4.3099 -1.8837 H 0 0 0 0 0 0 -0.3893 4.1565 -2.1813 H 0 0 0 0 0 0 0.6499 -1.4709 -0.7508 H 0 0 0 0 0 0 3.6046 0.3681 -1.0205 H 0 0 0 0 0 0 -4.8266 -2.2017 1.3739 H 0 0 0 0 0 0 -6.7362 -0.2313 2.2931 H 0 0 0 0 0 0 -7.2820 3.9447 3.6645 H 0 0 0 0 0 0 -8.6865 3.7051 4.6717 H 0 0 0 0 0 0 -6.3727 2.1254 4.8764 H 0 0 0 0 0 0 -9.5791 0.8286 1.3027 H 0 0 0 0 0 0 -9.3655 4.9601 1.3456 H 0 0 0 0 0 0 -7.2899 0.6782 -0.3656 H 0 0 0 0 0 0 -3.9217 3.8738 -0.3694 H 0 0 0 0 0 0 3.0512 3.7053 -0.4640 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 38 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 54 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 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 19 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 35 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 34 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 33 49 1 0 0 0 34 50 1 0 0 0 35 51 1 0 0 0 36 52 1 0 0 0 37 53 1 0 0 0 38 39 2 0 0 0 M CHG 1 54 -1 M END > ZINC03881814 > 21_S_31_23_16_22 > 23_R_36_25_21_24 > 25_S_35_27_23_26 > 27_S_34_25_29_28 > 29_S_31_27_32_30 > 86.9833 > 0.000150592 > 1 > 21_S_31_23_16_22 > 23_R_36_25_21_24 > 25_S_35_27_23_26 > 27_S_34_25_29_28 > 29_S_31_27_32_30 $$$$ ZINC03882098 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -3.8100 -0.9639 -4.7801 C 0 0 0 0 0 0 -3.9533 -1.1179 -3.3866 C 0 0 0 0 0 0 -3.1803 -2.0698 -2.6908 C 0 0 0 0 0 0 -2.3046 -2.9072 -3.4194 C 0 0 0 0 0 0 -2.1625 -2.7529 -4.8110 C 0 0 0 0 0 0 -2.8892 -1.7558 -5.4974 C 0 0 0 0 0 0 -2.6893 -1.5328 -6.9689 C 0 0 0 0 0 0 -3.6286 -1.1957 -7.6904 O 0 0 0 0 0 0 -1.4244 -1.6575 -7.3759 N 0 0 0 0 0 0 -0.8802 -1.1878 -8.6428 C 0 0 2 0 0 0 -1.6498 -1.0814 -9.4090 H 0 0 0 0 0 0 0.2418 -2.1540 -9.0960 C 0 0 0 0 0 0 -0.2159 -3.6029 -9.3783 C 0 0 0 0 0 0 0.9510 -4.5038 -9.8439 C 0 0 0 0 0 0 0.5646 -5.9728 -10.0522 C 0 0 0 0 0 0 -0.6190 -6.3232 -9.8519 O 0 0 0 0 0 0 -0.2266 0.1743 -8.3464 C 0 0 0 0 0 0 0.3560 0.2960 -7.2385 O 0 0 0 0 0 0 -3.2639 -2.1140 -1.3439 N 0 0 0 0 0 0 -2.2521 -2.6489 -0.4336 C 0 0 0 0 0 0 -1.1234 -1.6588 -0.0170 C 0 0 1 0 0 0 -1.3760 -1.3554 1.0003 H 0 0 0 0 0 0 0.2408 -2.3762 0.1241 C 0 0 0 0 0 0 0.9536 -2.4254 -1.1390 N 0 0 0 0 0 0 0.6724 -1.5497 -2.1653 C 0 0 0 0 0 0 -0.2459 -0.5539 -2.0707 C 0 0 0 0 0 0 -0.5090 0.2641 -3.2829 C 0 0 0 0 0 0 -1.3275 1.1824 -3.3565 O 0 0 0 0 0 0 0.2253 -0.0764 -4.3633 N 0 0 0 0 0 0 0.0565 0.4182 -5.2395 H 0 0 0 0 0 0 1.1620 -1.1047 -4.3726 C 0 0 0 0 0 0 1.4030 -1.8169 -3.3188 N 0 0 0 0 0 0 1.7546 -1.2618 -5.5967 N 0 0 0 0 0 0 -1.0184 -0.4516 -0.8825 N 0 0 0 0 0 0 -1.5386 0.7198 -0.4480 C 0 0 0 0 0 0 -2.2423 0.8450 0.5596 O 0 0 0 0 0 0 -4.3747 -0.2049 -5.3022 H 0 0 0 0 0 0 -4.6295 -0.4630 -2.8591 H 0 0 0 0 0 0 -1.6958 -3.6530 -2.9351 H 0 0 0 0 0 0 -1.4690 -3.3868 -5.3459 H 0 0 0 0 0 0 -0.7282 -1.7307 -6.6531 H 0 0 0 0 0 0 0.6952 -1.7492 -10.0022 H 0 0 0 0 0 0 1.0380 -2.1717 -8.3510 H 0 0 0 0 0 0 -0.6629 -4.0341 -8.4818 H 0 0 0 0 0 0 -1.0003 -3.6046 -10.1359 H 0 0 0 0 0 0 1.3629 -4.1304 -10.7805 H 0 0 0 0 0 0 1.7560 -4.4805 -9.1107 H 0 0 0 0 0 0 -3.8841 -1.4274 -0.9383 H 0 0 0 0 0 0 -1.8104 -3.5450 -0.8666 H 0 0 0 0 0 0 -2.7625 -3.0014 0.4630 H 0 0 0 0 0 0 0.8668 -1.8280 0.8288 H 0 0 0 0 0 0 0.1174 -3.3821 0.5262 H 0 0 0 0 0 0 1.5768 -3.1963 -1.3352 H 0 0 0 0 0 0 2.3508 -2.0248 -5.8671 H 0 0 0 0 0 0 1.4149 -0.6925 -6.3962 H 0 0 0 0 0 0 -1.2249 1.5763 -1.0598 H 0 0 0 0 0 0 1.4867 -6.7373 -10.4126 O 0 5 0 0 0 0 -0.2831 1.0622 -9.2197 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 57 1 0 0 0 17 18 2 0 0 0 17 58 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 32 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 56 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC03882098 > 10_R_9_17_12_11 > 21_S_34_23_20_22 > -49.9106 > 9.99928e-05 > 1 > 10_R_9_17_12_11 > 21_S_34_23_20_22 $$$$ ZINC03890161 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.2309 -6.0846 -1.3779 C 0 0 0 0 0 0 1.2076 -5.5739 0.0685 C 0 0 0 0 0 0 2.3315 -4.6791 0.3521 N 0 0 0 0 0 0 3.4797 -5.3814 0.9297 C 0 0 0 0 0 0 3.4635 -5.3444 2.4632 C 0 0 0 0 0 0 2.3134 -3.3361 0.1093 C 0 0 0 0 0 0 1.2404 -2.7346 -0.5911 C 0 0 0 0 0 0 1.2197 -1.3502 -0.8418 C 0 0 0 0 0 0 2.2657 -0.5176 -0.3900 C 0 0 0 0 0 0 3.3503 -1.1030 0.3060 C 0 0 0 0 0 0 3.3653 -2.4918 0.5460 C 0 0 0 0 0 0 4.3954 -0.3544 0.7792 O 0 0 0 0 0 0 2.2350 0.9323 -0.6761 C 0 0 0 0 0 0 1.2633 1.7364 -0.4080 N 0 0 0 0 0 0 0.1784 1.2776 0.2706 N 0 0 0 0 0 0 -0.9065 1.9996 0.5804 C 0 0 0 0 0 0 -1.0399 3.1905 0.3020 O 0 0 0 0 0 0 -1.9353 1.1999 1.3149 C 0 0 0 0 0 0 -3.1080 1.6395 1.8748 C 0 0 0 0 0 0 -3.6697 0.4905 2.4156 N 0 0 0 0 0 0 -2.8799 -0.5867 2.1845 N 0 0 0 0 0 0 -1.8445 -0.1823 1.5217 N 0 0 0 0 0 0 -4.8706 0.3409 3.1504 C 0 0 0 0 0 0 -5.7823 -0.7448 2.9706 C 0 0 0 0 0 0 -6.7985 -0.6232 3.7816 N 0 0 0 0 0 0 -6.5428 0.5579 4.4967 O 0 0 0 0 0 0 -5.3332 1.1396 4.0820 N 0 0 0 0 0 0 -5.7013 -1.8171 2.0690 N 0 0 0 0 0 0 -3.7375 2.9537 1.9622 C 0 0 0 0 0 0 -5.0093 3.1807 1.3949 C 0 0 0 0 0 0 -5.6174 4.4481 1.4856 C 0 0 0 0 0 0 -4.9639 5.5163 2.1421 C 0 0 0 0 0 0 -3.6877 5.2858 2.7046 C 0 0 0 0 0 0 -3.0817 4.0175 2.6148 C 0 0 0 0 0 0 -5.6011 6.8461 2.2366 N 0 3 0 0 0 0 -5.0014 7.7360 2.8318 O 0 0 0 0 0 0 -6.7029 6.9984 1.7179 O 0 5 0 0 0 0 0.3869 -6.7480 -1.5669 H 0 0 0 0 0 0 1.1779 -5.2677 -2.0971 H 0 0 0 0 0 0 2.1433 -6.6454 -1.5817 H 0 0 0 0 0 0 1.2340 -6.4266 0.7493 H 0 0 0 0 0 0 0.2618 -5.0763 0.2850 H 0 0 0 0 0 0 3.4831 -6.4206 0.5967 H 0 0 0 0 0 0 4.4119 -4.9652 0.5462 H 0 0 0 0 0 0 4.3256 -5.8724 2.8708 H 0 0 0 0 0 0 3.4913 -4.3236 2.8439 H 0 0 0 0 0 0 2.5667 -5.8211 2.8592 H 0 0 0 0 0 0 0.4161 -3.3212 -0.9646 H 0 0 0 0 0 0 0.3938 -0.9313 -1.3988 H 0 0 0 0 0 0 4.2073 -2.8891 1.0899 H 0 0 0 0 0 0 4.2678 0.5810 0.7247 H 0 0 0 0 0 0 3.1224 1.3550 -1.1486 H 0 0 0 0 0 0 0.1839 0.3079 0.5588 H 0 0 0 0 0 0 -4.8996 -1.9575 1.4719 H 0 0 0 0 0 0 -6.4083 -2.5373 2.0768 H 0 0 0 0 0 0 -5.5262 2.3825 0.8822 H 0 0 0 0 0 0 -6.5922 4.6014 1.0453 H 0 0 0 0 0 0 -3.1649 6.0876 3.2059 H 0 0 0 0 0 0 -2.1020 3.8664 3.0452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 5 47 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 48 1 0 0 0 8 9 1 0 0 0 8 49 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 50 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 27 2 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 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 M CHG 2 35 1 37 -1 M END > ZINC03890161 > 54.3766 > 4.89834e-05 > 1 $$$$ ZINC03890454 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.4064 -5.7958 -0.8902 C 0 0 0 0 0 0 -1.9260 -4.8737 -1.3883 S 0 0 0 0 0 0 -2.1465 -3.1745 -0.9528 C 0 0 0 0 0 0 -1.1007 -2.2693 -1.2133 C 0 0 0 0 0 0 -1.2403 -0.9083 -0.8793 C 0 0 0 0 0 0 -2.4268 -0.4397 -0.2686 C 0 0 0 0 0 0 -3.4786 -1.3488 -0.0263 C 0 0 0 0 0 0 -3.3402 -2.7108 -0.3610 C 0 0 0 0 0 0 -2.6116 0.9802 0.0921 C 0 0 0 0 0 0 -1.7598 1.7303 0.7044 N 0 0 0 0 0 0 -0.6067 1.1924 1.1812 N 0 0 0 0 0 0 0.3835 1.8709 1.7742 C 0 0 0 0 0 0 0.3623 3.0848 1.9770 O 0 0 0 0 0 0 1.5314 0.9885 2.1457 C 0 0 0 0 0 0 2.8142 1.3625 2.4538 C 0 0 0 0 0 0 3.4474 0.1572 2.7334 N 0 0 0 0 0 0 2.5935 -0.8846 2.5820 N 0 0 0 0 0 0 1.4431 -0.4054 2.2368 N 0 0 0 0 0 0 4.7899 -0.0864 3.1189 C 0 0 0 0 0 0 5.1639 -1.0284 4.1282 C 0 0 0 0 0 0 6.4624 -1.0573 4.2670 N 0 0 0 0 0 0 6.9388 -0.1206 3.3365 O 0 0 0 0 0 0 5.8748 0.4694 2.6350 N 0 0 0 0 0 0 4.3360 -1.8366 4.9229 N 0 0 0 0 0 0 3.4736 2.7035 2.5082 C 0 0 0 0 0 0 4.3361 2.8959 1.3583 N 0 0 0 0 0 0 5.1994 3.9024 1.1139 C 0 0 0 0 0 0 5.0511 5.1262 1.8063 C 0 0 0 0 0 0 5.9262 6.2005 1.5674 C 0 0 0 0 0 0 6.9618 6.0658 0.6282 C 0 0 0 0 0 0 7.1267 4.8503 -0.0610 C 0 0 0 0 0 0 6.2674 3.7500 0.1781 C 0 0 0 0 0 0 6.5098 2.4656 -0.5807 C 0 0 0 0 0 0 5.6004 1.7362 -0.9666 O 0 0 0 0 0 0 7.7810 2.1208 -0.7579 N 0 0 0 0 0 0 -3.5678 -5.7128 0.1847 H 0 0 0 0 0 0 -4.2870 -5.4220 -1.4129 H 0 0 0 0 0 0 -3.2866 -6.8509 -1.1365 H 0 0 0 0 0 0 -0.1893 -2.6198 -1.6761 H 0 0 0 0 0 0 -0.4336 -0.2254 -1.1068 H 0 0 0 0 0 0 -4.3974 -1.0069 0.4288 H 0 0 0 0 0 0 -4.1585 -3.3827 -0.1568 H 0 0 0 0 0 0 -3.5675 1.4300 -0.1785 H 0 0 0 0 0 0 -0.4850 0.1933 1.0849 H 0 0 0 0 0 0 3.3318 -1.8379 4.8160 H 0 0 0 0 0 0 4.7368 -2.4699 5.5978 H 0 0 0 0 0 0 2.7309 3.5006 2.5389 H 0 0 0 0 0 0 4.0641 2.7944 3.4210 H 0 0 0 0 0 0 4.3889 2.1275 0.6940 H 0 0 0 0 0 0 4.2518 5.2635 2.5189 H 0 0 0 0 0 0 5.7919 7.1317 2.0979 H 0 0 0 0 0 0 7.6256 6.8960 0.4332 H 0 0 0 0 0 0 7.9193 4.7729 -0.7903 H 0 0 0 0 0 0 8.5091 2.6863 -0.3563 H 0 0 0 0 0 0 7.9721 1.2478 -1.2206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 16 19 1 0 0 0 17 18 2 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 M END > ZINC03890454 > 31.4103 > 0.000100874 > 1 $$$$ ZINC03890464 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.3767 -0.4027 0.2630 C 0 0 0 0 0 0 1.0608 0.1083 0.4223 O 0 0 0 0 0 0 0.9173 1.3843 0.9288 C 0 0 0 0 0 0 1.9953 2.2207 1.3062 C 0 0 0 0 0 0 1.7457 3.5047 1.8244 C 0 0 0 0 0 0 0.4241 3.9673 1.9613 C 0 0 0 0 0 0 -0.6679 3.1589 1.5670 C 0 0 0 0 0 0 -0.4032 1.8588 1.0686 C 0 0 0 0 0 0 -1.4041 1.0095 0.6941 O 0 0 0 0 0 0 -2.0641 3.6338 1.7118 C 0 0 0 0 0 0 -2.5151 4.8101 1.4282 N 0 0 0 0 0 0 -1.7116 5.7107 0.8057 N 0 0 0 0 0 0 -2.0219 6.9866 0.5453 C 0 0 0 0 0 0 -3.1022 7.5060 0.8250 O 0 0 0 0 0 0 -0.9040 7.7170 -0.1271 C 0 0 0 0 0 0 -0.9406 8.9598 -0.7060 C 0 0 0 0 0 0 0.3675 9.1555 -1.1319 N 0 0 0 0 0 0 1.1407 8.0789 -0.8524 N 0 0 0 0 0 0 0.3950 7.2075 -0.2530 N 0 0 0 0 0 0 0.9380 10.2809 -1.7725 C 0 0 0 0 0 0 1.7321 10.1941 -2.9561 C 0 0 0 0 0 0 2.1323 11.3825 -3.3239 N 0 0 0 0 0 0 1.5850 12.2514 -2.3653 O 0 0 0 0 0 0 0.8478 11.5369 -1.4057 N 0 0 0 0 0 0 2.0678 9.0516 -3.6975 N 0 0 0 0 0 0 -2.0503 9.9502 -0.8832 C 0 0 0 0 0 0 -2.1372 10.4029 -2.2612 N 0 0 0 0 0 0 -2.7614 11.4950 -2.7457 C 0 0 0 0 0 0 -3.8014 12.0878 -1.9942 C 0 0 0 0 0 0 -4.4872 13.2155 -2.4790 C 0 0 0 0 0 0 -4.1417 13.7642 -3.7251 C 0 0 0 0 0 0 -3.0988 13.1920 -4.4767 C 0 0 0 0 0 0 -2.3824 12.0681 -3.9974 C 0 0 0 0 0 0 -1.2481 11.5215 -4.8329 C 0 0 0 0 0 0 -0.9756 10.3240 -4.8879 O 0 0 0 0 0 0 -0.4894 12.4220 -5.4484 N 0 0 0 0 0 0 2.9004 -0.4613 1.2182 H 0 0 0 0 0 0 2.3244 -1.4118 -0.1457 H 0 0 0 0 0 0 2.9589 0.2039 -0.4322 H 0 0 0 0 0 0 3.0214 1.8987 1.2162 H 0 0 0 0 0 0 2.5703 4.1361 2.1238 H 0 0 0 0 0 0 0.2547 4.9471 2.3856 H 0 0 0 0 0 0 -1.0106 0.2061 0.3794 H 0 0 0 0 0 0 -2.7819 2.9039 2.0882 H 0 0 0 0 0 0 -0.7926 5.3953 0.5271 H 0 0 0 0 0 0 1.4916 8.2321 -3.5702 H 0 0 0 0 0 0 2.3833 9.2062 -4.6421 H 0 0 0 0 0 0 -3.0102 9.5166 -0.6025 H 0 0 0 0 0 0 -1.8868 10.8059 -0.2261 H 0 0 0 0 0 0 -1.6689 9.8412 -2.9661 H 0 0 0 0 0 0 -4.0996 11.6723 -1.0430 H 0 0 0 0 0 0 -5.2868 13.6498 -1.8971 H 0 0 0 0 0 0 -4.6781 14.6223 -4.1045 H 0 0 0 0 0 0 -2.8565 13.6235 -5.4365 H 0 0 0 0 0 0 -0.6693 13.4013 -5.3039 H 0 0 0 0 0 0 0.3165 12.0991 -5.9574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 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 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 24 2 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 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 55 1 0 0 0 36 56 1 0 0 0 M END > ZINC03890464 > 30.9677 > 9.30346e-05 > 1 $$$$ ZINC03890466 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.5762 -6.8028 -1.4464 C 0 0 0 0 0 0 -3.0512 -5.4269 -0.9764 C 0 0 0 0 0 0 -2.0214 -4.4852 -1.2398 O 0 0 0 0 0 0 -2.2308 -3.1700 -0.8883 C 0 0 0 0 0 0 -1.1857 -2.2655 -1.1584 C 0 0 0 0 0 0 -1.3092 -0.9013 -0.8330 C 0 0 0 0 0 0 -2.4850 -0.4175 -0.2164 C 0 0 0 0 0 0 -3.5408 -1.3162 0.0398 C 0 0 0 0 0 0 -3.4168 -2.6813 -0.2869 C 0 0 0 0 0 0 -2.6547 1.0063 0.1357 C 0 0 0 0 0 0 -1.7914 1.7539 0.7350 N 0 0 0 0 0 0 -0.6387 1.2098 1.2055 N 0 0 0 0 0 0 0.3609 1.8848 1.7868 C 0 0 0 0 0 0 0.3504 3.1004 1.9803 O 0 0 0 0 0 0 1.5049 0.9973 2.1583 C 0 0 0 0 0 0 2.7923 1.3649 2.4552 C 0 0 0 0 0 0 3.4180 0.1577 2.7431 N 0 0 0 0 0 0 2.5558 -0.8793 2.6071 N 0 0 0 0 0 0 1.4069 -0.3949 2.2641 N 0 0 0 0 0 0 4.7601 -0.0924 3.1249 C 0 0 0 0 0 0 5.1295 -1.0166 4.1519 C 0 0 0 0 0 0 6.4284 -1.0579 4.2833 N 0 0 0 0 0 0 6.9097 -0.1473 3.3295 O 0 0 0 0 0 0 5.8482 0.4397 2.6218 N 0 0 0 0 0 0 4.2968 -1.7973 4.9687 N 0 0 0 0 0 0 3.4618 2.7014 2.4942 C 0 0 0 0 0 0 4.3282 2.8740 1.3442 N 0 0 0 0 0 0 5.1995 3.8713 1.0900 C 0 0 0 0 0 0 5.0612 5.1027 1.7708 C 0 0 0 0 0 0 5.9449 6.1676 1.5217 C 0 0 0 0 0 0 6.9795 6.0156 0.5839 C 0 0 0 0 0 0 7.1344 4.7924 -0.0938 C 0 0 0 0 0 0 6.2662 3.7015 0.1556 C 0 0 0 0 0 0 6.4981 2.4082 -0.5912 C 0 0 0 0 0 0 5.5828 1.6836 -0.9721 O 0 0 0 0 0 0 7.7664 2.0506 -0.7634 N 0 0 0 0 0 0 -2.3572 -6.7954 -2.5144 H 0 0 0 0 0 0 -1.6692 -7.1022 -0.9209 H 0 0 0 0 0 0 -3.3363 -7.5625 -1.2645 H 0 0 0 0 0 0 -3.2731 -5.4607 0.0914 H 0 0 0 0 0 0 -3.9636 -5.1527 -1.5084 H 0 0 0 0 0 0 -0.2802 -2.6243 -1.6262 H 0 0 0 0 0 0 -0.4980 -0.2279 -1.0722 H 0 0 0 0 0 0 -4.4530 -0.9639 0.5001 H 0 0 0 0 0 0 -4.2475 -3.3334 -0.0652 H 0 0 0 0 0 0 -3.6095 1.4618 -0.1296 H 0 0 0 0 0 0 -0.5269 0.2088 1.1146 H 0 0 0 0 0 0 3.2916 -1.7839 4.8716 H 0 0 0 0 0 0 4.6934 -2.4161 5.6592 H 0 0 0 0 0 0 2.7253 3.5045 2.5137 H 0 0 0 0 0 0 4.0511 2.7988 3.4071 H 0 0 0 0 0 0 4.3732 2.0994 0.6864 H 0 0 0 0 0 0 4.2631 5.2533 2.4821 H 0 0 0 0 0 0 5.8182 7.1048 2.0434 H 0 0 0 0 0 0 7.6499 6.8386 0.3810 H 0 0 0 0 0 0 7.9263 4.7017 -0.8223 H 0 0 0 0 0 0 8.4989 2.6131 -0.3656 H 0 0 0 0 0 0 7.9503 1.1717 -1.2177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 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 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 24 2 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 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 M END > ZINC03890466 > 32.4943 > 0.00010531 > 1 $$$$ ZINC03890493 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.7924 6.9441 0.0029 C 0 0 0 0 0 0 -2.3697 5.5142 0.0341 C 0 0 0 0 0 0 -2.9842 4.4658 0.6686 C 0 0 0 0 0 0 -2.3036 3.2253 0.4888 C 0 0 0 0 0 0 -1.1638 3.3370 -0.2655 C 0 0 0 0 0 0 -0.9396 4.9863 -0.8116 S 0 0 0 0 0 0 -0.2722 2.2570 -0.6453 C 0 0 0 0 0 0 1.0139 2.2807 -0.7332 N 0 0 0 0 0 0 1.6948 3.3950 -0.3654 N 0 0 0 0 0 0 3.0221 3.5547 -0.4314 C 0 0 0 0 0 0 3.8000 2.6844 -0.8225 O 0 0 0 0 0 0 3.4601 4.9091 0.0279 C 0 0 0 0 0 0 4.7420 5.3580 0.2207 C 0 0 0 0 0 0 4.5656 6.6809 0.6079 N 0 0 0 0 0 0 3.2513 7.0011 0.6747 N 0 0 0 0 0 0 2.5761 5.9511 0.3353 N 0 0 0 0 0 0 5.5420 7.6596 0.9104 C 0 0 0 0 0 0 5.5035 8.4748 2.0825 C 0 0 0 0 0 0 6.5242 9.2907 2.1033 N 0 0 0 0 0 0 7.2352 8.9964 0.9281 O 0 0 0 0 0 0 6.5977 7.9775 0.1998 N 0 0 0 0 0 0 4.5642 8.4590 3.1242 N 0 0 0 0 0 0 6.0731 4.6869 0.0727 C 0 0 0 0 0 0 6.8874 4.8651 1.2628 N 0 0 0 0 0 0 8.2200 4.7110 1.3947 C 0 0 0 0 0 0 8.9149 3.8891 0.4786 C 0 0 0 0 0 0 10.3016 3.6903 0.5983 C 0 0 0 0 0 0 11.0117 4.3109 1.6394 C 0 0 0 0 0 0 10.3340 5.1428 2.5498 C 0 0 0 0 0 0 8.9411 5.3719 2.4349 C 0 0 0 0 0 0 8.2764 6.3054 3.4199 C 0 0 0 0 0 0 7.1286 6.1395 3.8274 O 0 0 0 0 0 0 8.9727 7.3833 3.7642 N 0 0 0 0 0 0 -1.9682 7.5973 0.2912 H 0 0 0 0 0 0 -3.1136 7.2300 -0.9989 H 0 0 0 0 0 0 -3.6206 7.1272 0.6878 H 0 0 0 0 0 0 -3.8923 4.5429 1.2493 H 0 0 0 0 0 0 -2.6671 2.3050 0.9229 H 0 0 0 0 0 0 -0.7708 1.3120 -0.8630 H 0 0 0 0 0 0 1.1490 4.1812 -0.0377 H 0 0 0 0 0 0 3.9893 7.6345 3.2214 H 0 0 0 0 0 0 4.8400 8.8934 3.9906 H 0 0 0 0 0 0 5.9560 3.6184 -0.1070 H 0 0 0 0 0 0 6.5959 5.0962 -0.7932 H 0 0 0 0 0 0 6.4141 5.1670 2.1093 H 0 0 0 0 0 0 8.3881 3.3848 -0.3180 H 0 0 0 0 0 0 10.8157 3.0506 -0.1040 H 0 0 0 0 0 0 12.0752 4.1471 1.7401 H 0 0 0 0 0 0 10.8974 5.6021 3.3484 H 0 0 0 0 0 0 9.8674 7.5512 3.3358 H 0 0 0 0 0 0 8.5341 8.0632 4.3626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 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 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC03890493 > 22.7451 > 0.000148078 > 1 $$$$ ZINC03890561 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 10.6614 5.4171 4.2364 C 0 0 0 0 0 0 9.1686 5.3396 3.9918 C 0 0 0 0 0 0 8.4154 4.2809 4.5413 C 0 0 0 0 0 0 7.0275 4.2078 4.3123 C 0 0 0 0 0 0 6.3922 5.1893 3.5287 C 0 0 0 0 0 0 7.1396 6.2505 2.9812 C 0 0 0 0 0 0 8.5272 6.3240 3.2111 C 0 0 0 0 0 0 4.6566 5.0905 3.2471 S 0 0 0 0 0 0 4.4732 4.9916 1.4449 C 0 0 0 0 0 0 3.0553 5.3196 1.0863 C 0 0 0 0 0 0 2.0171 4.5557 0.6173 C 0 0 0 0 0 0 0.8877 5.3748 0.4928 N 0 0 0 0 0 0 1.1890 6.5796 0.8561 N 0 0 0 0 0 0 2.4924 6.5810 1.2246 N 0 0 0 0 0 0 3.1009 7.7769 1.6743 C 0 0 0 0 0 0 2.4973 8.6747 2.6074 C 0 0 0 0 0 0 3.2859 9.6914 2.8324 N 0 0 0 0 0 0 4.4187 9.4449 2.0396 O 0 0 0 0 0 0 4.2767 8.2428 1.3268 N 0 0 0 0 0 0 1.2575 8.5601 3.2540 N 0 0 0 0 0 0 2.0247 3.0989 0.2802 C 0 0 0 0 0 0 3.0485 2.4191 0.2203 O 0 0 0 0 0 0 0.7938 2.6209 0.0588 N 0 0 0 0 0 0 0.4932 1.3438 -0.2961 N 0 0 0 0 0 0 -0.7322 1.0196 -0.5330 C 0 0 0 0 0 0 -1.8890 1.9405 -0.5481 C 0 0 0 0 0 0 -1.8500 3.1137 -1.3381 C 0 0 0 0 0 0 -2.9489 3.9927 -1.3788 C 0 0 0 0 0 0 -4.1078 3.6993 -0.6365 C 0 0 0 0 0 0 -4.1623 2.5279 0.1426 C 0 0 0 0 0 0 -3.0625 1.6473 0.1933 C 0 0 0 0 0 0 -3.1627 0.5322 0.9819 O 0 0 0 0 0 0 -5.1801 4.5415 -0.6680 O 0 0 0 0 0 0 11.1989 4.8767 3.4569 H 0 0 0 0 0 0 11.0034 6.4525 4.2356 H 0 0 0 0 0 0 10.9216 4.9790 5.2005 H 0 0 0 0 0 0 8.8966 3.5211 5.1401 H 0 0 0 0 0 0 6.4512 3.3973 4.7341 H 0 0 0 0 0 0 6.6530 7.0135 2.3916 H 0 0 0 0 0 0 9.0941 7.1405 2.7877 H 0 0 0 0 0 0 4.7626 3.9949 1.1151 H 0 0 0 0 0 0 5.1581 5.6849 0.9578 H 0 0 0 0 0 0 0.7547 7.6847 3.2349 H 0 0 0 0 0 0 1.0512 9.1852 4.0184 H 0 0 0 0 0 0 0.0279 3.2760 0.1432 H 0 0 0 0 0 0 -0.9441 -0.0315 -0.7326 H 0 0 0 0 0 0 -0.9742 3.3416 -1.9293 H 0 0 0 0 0 0 -2.8924 4.8839 -1.9870 H 0 0 0 0 0 0 -5.0539 2.3052 0.7109 H 0 0 0 0 0 0 -2.3510 0.0646 1.1108 H 0 0 0 0 0 0 -5.0632 5.3041 -1.2132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 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 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC03890561 > 40.0839 > 8.44357e-05 > 1 $$$$ ZINC03890593 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.9826 0.4612 0.8837 C 0 0 0 0 0 0 4.9524 1.8801 0.9403 O 0 0 0 0 0 0 3.7481 2.4930 1.2198 C 0 0 0 0 0 0 2.5336 1.8067 1.4693 C 0 0 0 0 0 0 1.3443 2.5197 1.7368 C 0 0 0 0 0 0 1.3777 3.9328 1.7816 C 0 0 0 0 0 0 2.5791 4.6217 1.5344 C 0 0 0 0 0 0 3.7523 3.9005 1.2539 C 0 0 0 0 0 0 4.9204 4.5541 1.0139 O 0 0 0 0 0 0 0.1047 1.7605 1.9963 C 0 0 0 0 0 0 -1.0615 2.0056 1.5033 N 0 0 0 0 0 0 -1.2126 2.9882 0.5772 N 0 0 0 0 0 0 -2.3732 3.3725 0.0311 C 0 0 0 0 0 0 -3.4594 2.8520 0.2845 O 0 0 0 0 0 0 -2.2019 4.5050 -0.9295 C 0 0 0 0 0 0 -3.1285 5.0157 -1.8023 C 0 0 0 0 0 0 -2.4529 6.0664 -2.4116 N 0 0 0 0 0 0 -1.1822 6.1635 -1.9520 N 0 0 0 0 0 0 -1.0142 5.2338 -1.0677 N 0 0 0 0 0 0 -2.9208 6.9836 -3.3832 C 0 0 0 0 0 0 -2.1959 7.3172 -4.5681 C 0 0 0 0 0 0 -2.8616 8.1889 -5.2787 N 0 0 0 0 0 0 -4.0358 8.4207 -4.5437 O 0 0 0 0 0 0 -4.0452 7.6590 -3.3629 N 0 0 0 0 0 0 -0.9582 6.8200 -5.0022 N 0 0 0 0 0 0 -4.5431 4.6265 -2.1033 C 0 0 0 0 0 0 -4.7428 4.4397 -3.5301 N 0 0 0 0 0 0 -5.9035 4.4255 -4.2152 C 0 0 0 0 0 0 -7.0994 4.0896 -3.5412 C 0 0 0 0 0 0 -8.3249 4.0453 -4.2290 C 0 0 0 0 0 0 -8.3689 4.3353 -5.6028 C 0 0 0 0 0 0 -7.1874 4.6852 -6.2824 C 0 0 0 0 0 0 -5.9462 4.7551 -5.6038 C 0 0 0 0 0 0 -4.7184 5.1744 -6.3788 C 0 0 0 0 0 0 -3.5973 4.7267 -6.1471 O 0 0 0 0 0 0 -4.8959 6.1340 -7.2804 N 0 0 0 0 0 0 4.7062 0.0177 1.8413 H 0 0 0 0 0 0 4.3226 0.0788 0.1037 H 0 0 0 0 0 0 5.9946 0.1315 0.6487 H 0 0 0 0 0 0 2.4922 0.7284 1.4499 H 0 0 0 0 0 0 0.4869 4.4986 2.0167 H 0 0 0 0 0 0 2.6034 5.7015 1.5644 H 0 0 0 0 0 0 5.5987 3.9134 0.8467 H 0 0 0 0 0 0 0.1923 0.9002 2.6608 H 0 0 0 0 0 0 -0.3829 3.4898 0.2891 H 0 0 0 0 0 0 -0.6238 5.9593 -4.5934 H 0 0 0 0 0 0 -0.7210 6.9591 -5.9717 H 0 0 0 0 0 0 -4.8121 3.7015 -1.5935 H 0 0 0 0 0 0 -5.2226 5.3973 -1.7360 H 0 0 0 0 0 0 -3.9127 4.3611 -4.1101 H 0 0 0 0 0 0 -7.0878 3.8426 -2.4899 H 0 0 0 0 0 0 -9.2283 3.7763 -3.7014 H 0 0 0 0 0 0 -9.3085 4.2877 -6.1348 H 0 0 0 0 0 0 -7.2424 4.8949 -7.3403 H 0 0 0 0 0 0 -5.8023 6.5596 -7.3778 H 0 0 0 0 0 0 -4.0877 6.4888 -7.7641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 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 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 24 2 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 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 55 1 0 0 0 36 56 1 0 0 0 M END > ZINC03890593 > 21.3536 > 0.000111045 > 1 $$$$ ZINC03890817 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.2583 1.2939 2.7382 C 0 0 0 0 0 0 3.7836 0.3836 1.8745 C 0 0 0 0 0 0 2.3216 0.2393 1.5027 C 0 0 0 0 0 0 2.0948 0.3786 0.0691 N 0 0 0 0 0 0 2.1665 1.4838 -0.7094 C 0 0 0 0 0 0 1.9130 1.2463 -1.9992 N 0 0 0 0 0 0 1.6331 -0.0961 -2.0779 N 0 0 0 0 0 0 1.7466 -0.5640 -0.8331 C 0 0 0 0 0 0 1.4926 -2.2542 -0.3878 S 0 0 0 0 0 0 1.1092 -2.9392 -2.0384 C 0 0 0 0 0 0 0.8010 -4.4362 -2.0480 C 0 0 0 0 0 0 0.8363 -5.0480 -3.1126 O 0 0 0 0 0 0 0.5121 -4.9967 -0.8604 N 0 0 0 0 0 0 0.1879 -6.3440 -0.5504 C 0 0 0 0 0 0 0.3622 -6.7599 0.7883 C 0 0 0 0 0 0 0.0468 -8.0785 1.1724 C 0 0 0 0 0 0 -0.4561 -8.9815 0.2184 C 0 0 0 0 0 0 -0.6483 -8.5786 -1.1162 C 0 0 0 0 0 0 -0.3305 -7.2602 -1.4999 C 0 0 0 0 0 0 -0.8400 -10.6561 0.7226 S 0 0 0 0 0 0 -1.5165 -10.6331 2.0256 O 0 0 0 0 0 0 -1.4057 -11.3809 -0.4224 O 0 0 0 0 0 0 0.6995 -11.3232 0.9856 N 0 0 0 0 0 0 2.5453 2.8477 -0.2006 C 0 0 0 0 0 0 1.6521 3.4104 0.8748 C 0 0 0 0 0 0 2.0473 4.1930 1.9348 C 0 0 0 0 0 0 0.7125 4.6330 2.9662 S 0 0 0 0 0 0 -0.3479 3.7358 1.8955 C 0 0 0 0 0 0 0.2727 3.1688 0.8673 N 0 0 0 0 0 0 -1.7006 3.6315 2.1152 N 0 0 0 0 0 0 5.3134 1.3474 2.9662 H 0 0 0 0 0 0 3.6021 1.9958 3.2332 H 0 0 0 0 0 0 4.4687 -0.3076 1.4025 H 0 0 0 0 0 0 1.7114 0.9705 2.0324 H 0 0 0 0 0 0 1.9730 -0.7355 1.8413 H 0 0 0 0 0 0 0.2499 -2.4149 -2.4579 H 0 0 0 0 0 0 1.9520 -2.7566 -2.7064 H 0 0 0 0 0 0 0.6105 -4.3619 -0.0809 H 0 0 0 0 0 0 0.7461 -6.0754 1.5309 H 0 0 0 0 0 0 0.1832 -8.4084 2.1923 H 0 0 0 0 0 0 -1.0422 -9.2778 -1.8394 H 0 0 0 0 0 0 -0.5001 -6.9715 -2.5269 H 0 0 0 0 0 0 0.5807 -12.1948 1.4967 H 0 0 0 0 0 0 1.1353 -11.4960 0.0826 H 0 0 0 0 0 0 3.5751 2.7960 0.1512 H 0 0 0 0 0 0 2.5595 3.5326 -1.0490 H 0 0 0 0 0 0 3.0413 4.5376 2.1754 H 0 0 0 0 0 0 -2.2671 3.2993 1.3496 H 0 0 0 0 0 0 -2.1425 4.2874 2.7402 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 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 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03890817 > -44.0748 > 0.00011119 > 1 $$$$ ZINC03913940 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.0460 -0.8702 -4.7588 C 0 0 0 0 0 0 -1.4470 -0.0903 -3.4831 C 0 0 0 0 0 0 -2.9852 0.0192 -3.3577 C 0 0 0 0 0 0 -0.8620 1.3496 -3.5682 C 0 0 0 0 0 0 0.1514 1.5553 -4.2774 O 0 0 0 0 0 0 -0.9052 -0.7551 -2.3205 O 0 0 0 0 0 0 -1.4352 -2.0651 -2.2067 N 0 0 0 0 0 0 -0.9743 -2.8131 -1.2699 C 0 0 0 0 0 0 -1.5166 -4.1932 -1.1620 C 0 0 0 0 0 0 -1.3207 -5.1069 -2.1434 N 0 0 0 0 0 0 -1.9110 -6.2458 -1.8302 C 0 0 0 0 0 0 -2.7479 -6.1917 -0.3142 S 0 0 0 0 0 0 -2.2838 -4.5805 -0.1138 N 0 0 0 0 0 0 -1.8335 -7.2973 -2.6484 N 0 0 0 0 0 0 0.1007 -2.5190 -0.2120 C 0 0 0 0 0 0 0.5464 -3.3776 0.5556 O 0 0 0 0 0 0 0.5372 -1.2599 -0.1847 N 0 0 0 0 0 0 1.6454 -0.7752 0.6334 C 0 0 1 0 0 0 1.7044 -1.2010 1.6354 H 0 0 0 0 0 0 2.9845 -0.7963 -0.1194 C 0 0 2 0 0 0 3.7953 -1.1869 0.4980 H 0 0 0 0 0 0 2.9487 0.6633 -0.1227 N 0 0 0 0 0 0 1.7651 0.7460 0.5709 C 0 0 0 0 0 0 1.0430 1.6841 0.8347 O 0 0 0 0 0 0 3.4992 1.6019 -0.9816 C 0 0 0 0 0 0 3.2759 1.3858 -2.3011 C 0 0 0 0 0 0 2.6253 0.0903 -2.7903 C 0 0 0 0 0 0 3.1666 -1.3839 -1.8594 S 0 0 0 0 0 0 3.4330 2.4671 -3.3552 C 0 0 0 0 0 0 2.5442 3.6125 -3.0679 N 0 3 0 0 0 0 1.3311 3.6013 -2.4311 C 0 0 0 0 0 0 0.9090 4.9252 -2.3791 C 0 0 0 0 0 0 1.8883 5.7175 -2.9523 C 0 0 0 0 0 0 2.8818 4.8952 -3.3917 N 0 0 0 0 0 0 4.1423 5.2187 -4.0714 C 0 0 0 0 0 0 1.8935 7.0567 -3.0686 N 0 0 0 0 0 0 4.1509 2.8379 -0.2522 C 0 0 0 0 0 0 4.2969 2.7412 0.9843 O 0 0 0 0 0 0 -1.5425 -1.8367 -4.8259 H 0 0 0 0 0 0 -1.3035 -0.3072 -5.6562 H 0 0 0 0 0 0 0.0301 -1.0444 -4.7794 H 0 0 0 0 0 0 -3.2619 0.4537 -2.3968 H 0 0 0 0 0 0 -3.3932 0.6637 -4.1365 H 0 0 0 0 0 0 -3.4768 -0.9484 -3.4426 H 0 0 0 0 0 0 -2.0509 -8.2164 -2.2965 H 0 0 0 0 0 0 -1.1621 -7.2518 -3.4004 H 0 0 0 0 0 0 0.1389 -0.6320 -0.8826 H 0 0 0 0 0 0 2.8361 -0.0788 -3.8457 H 0 0 0 0 0 0 1.5472 0.1804 -2.6914 H 0 0 0 0 0 0 4.4756 2.7807 -3.3557 H 0 0 0 0 0 0 3.1864 2.0970 -4.3505 H 0 0 0 0 0 0 0.8730 2.6910 -2.0727 H 0 0 0 0 0 0 -0.0317 5.2266 -1.9465 H 0 0 0 0 0 0 4.2663 4.5734 -4.9409 H 0 0 0 0 0 0 4.1266 6.2565 -4.4004 H 0 0 0 0 0 0 4.9664 5.0748 -3.3710 H 0 0 0 0 0 0 2.7919 7.4999 -3.1875 H 0 0 0 0 0 0 1.2440 7.5723 -2.4942 H 0 0 0 0 0 0 -1.3727 2.2476 -2.8611 O 0 5 0 0 0 0 4.4815 3.8073 -0.9731 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 2 0 0 0 4 59 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 28 1 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 2 0 0 0 25 37 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 36 1 0 0 0 34 35 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 M CHG 3 30 1 59 -1 60 -1 M END > ZINC03913940 > 18_R_17_20_23_19 > 20_R_28_22_18_21 > -49.4781 > 5.60247e-05 > 1 > 18_R_17_20_23_19 > 20_R_28_22_18_21 $$$$ ZINC03913943 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.4603 -2.8874 -1.1031 C 0 0 0 0 0 0 0.6564 -4.2593 -1.3656 C 0 0 0 0 0 0 -0.4082 -5.0241 -1.8744 C 0 0 0 0 0 0 -1.6564 -4.4333 -2.1197 C 0 0 0 0 0 0 -1.8471 -3.0621 -1.8749 C 0 0 0 0 0 0 -0.7919 -2.2770 -1.3581 C 0 0 0 0 0 0 -1.0038 -0.7824 -1.0906 C 0 0 1 0 0 0 -1.4807 -0.3675 -1.9793 H 0 0 0 0 0 0 -2.0219 -0.6117 0.0881 C 0 0 0 0 0 0 -1.6405 -0.1034 1.1712 O 0 0 0 0 0 0 0.2564 -0.1081 -0.9154 O 0 0 0 0 0 0 0.0412 1.2768 -0.8203 N 0 0 0 0 0 0 0.8554 1.8874 -0.0483 C 0 0 0 0 0 0 0.4024 3.2126 0.4701 C 0 0 0 0 0 0 -0.8561 3.3350 1.0172 C 0 0 0 0 0 0 -1.1817 4.9429 1.6009 S 0 0 0 0 0 0 0.4264 5.4026 1.0698 C 0 0 0 0 0 0 1.1166 4.4245 0.4978 N 0 0 0 0 0 0 0.9308 6.6689 1.2555 N 0 0 0 0 0 0 2.2279 1.3851 0.4663 C 0 0 0 0 0 0 2.7862 0.3524 0.0816 O 0 0 0 0 0 0 2.8260 2.2049 1.3424 N 0 0 0 0 0 0 4.1767 2.0377 1.8599 C 0 0 1 0 0 0 4.4005 1.0424 2.2452 H 0 0 0 0 0 0 5.2597 2.5832 0.9167 C 0 0 2 0 0 0 6.0126 1.8370 0.6592 H 0 0 0 0 0 0 5.6750 3.4731 1.9946 N 0 0 0 0 0 0 4.5823 3.1904 2.7830 C 0 0 0 0 0 0 4.0947 3.7302 3.7542 O 0 0 0 0 0 0 6.6407 4.4733 1.9930 C 0 0 0 0 0 0 6.9469 5.0817 0.8319 C 0 0 0 0 0 0 6.3533 4.7537 -0.5323 C 0 0 0 0 0 0 4.8785 3.6751 -0.5170 S 0 0 0 0 0 0 7.4033 4.7010 3.3383 C 0 0 0 0 0 0 7.3629 3.7666 4.1685 O 0 0 0 0 0 0 -2.6753 -5.2157 -2.5857 O 0 0 0 0 0 0 -0.2942 -6.3515 -2.1430 O 0 0 0 0 0 0 1.2732 -2.2971 -0.7017 H 0 0 0 0 0 0 1.6138 -4.7162 -1.1687 H 0 0 0 0 0 0 -2.8051 -2.5940 -2.0510 H 0 0 0 0 0 0 -1.5850 2.5350 1.1201 H 0 0 0 0 0 0 1.9378 6.7216 1.1903 H 0 0 0 0 0 0 0.5438 7.1842 2.0293 H 0 0 0 0 0 0 2.3807 3.0903 1.5469 H 0 0 0 0 0 0 7.7422 5.8141 0.8465 H 0 0 0 0 0 0 7.1291 4.2650 -1.1208 H 0 0 0 0 0 0 6.0989 5.6817 -1.0434 H 0 0 0 0 0 0 -3.4831 -4.7252 -2.5372 H 0 0 0 0 0 0 -1.1672 -6.5780 -2.4427 H 0 0 0 0 0 0 -3.2123 -0.9410 -0.1382 O 0 5 0 0 0 0 8.0841 5.7489 3.4000 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 2 0 0 0 9 50 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 45 1 0 0 0 32 33 1 0 0 0 32 46 1 0 0 0 32 47 1 0 0 0 34 35 2 0 0 0 34 51 1 0 0 0 36 48 1 0 0 0 37 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC03913943 > 7_S_11_9_6_8 > 23_R_22_25_28_24 > 25_R_33_27_23_26 > 52.9224 > 8.28365e-05 > 1 > 7_S_11_9_6_8 > 23_R_22_25_28_24 > 25_R_33_27_23_26 $$$$ ZINC03913946 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.0703 -10.0110 4.0076 C 0 0 0 0 0 0 0.5298 -8.7052 4.0823 O 0 0 0 0 0 0 1.0785 -7.9482 3.0363 N 0 0 0 0 0 0 0.6336 -6.7513 2.9472 C 0 0 0 0 0 0 1.2005 -5.8787 1.8838 C 0 0 0 0 0 0 0.8456 -6.0468 0.5644 C 0 0 0 0 0 0 1.5930 -4.8664 -0.4770 S 0 0 0 0 0 0 2.3894 -4.1972 0.9353 C 0 0 0 0 0 0 2.0999 -4.8176 2.0736 N 0 0 0 0 0 0 3.2103 -3.0985 0.8609 N 0 0 0 0 0 0 -0.4852 -6.0944 3.7796 C 0 0 0 0 0 0 -1.3815 -6.7223 4.3468 O 0 0 0 0 0 0 -0.4493 -4.7552 3.7830 N 0 0 0 0 0 0 -1.5847 -3.9046 4.1180 C 0 0 1 0 0 0 -2.1488 -4.1999 5.0033 H 0 0 0 0 0 0 -1.1902 -2.4239 4.1090 C 0 0 2 0 0 0 -1.5543 -1.8878 4.9875 H 0 0 0 0 0 0 -2.0575 -2.2461 2.9560 N 0 0 0 0 0 0 -2.4260 -3.5667 2.8797 C 0 0 0 0 0 0 -3.0320 -4.2005 2.0419 O 0 0 0 0 0 0 -2.1632 -1.1809 2.0745 C 0 0 0 0 0 0 -1.0159 -0.7358 1.5129 C 0 0 0 0 0 0 0.3065 -1.4245 1.8635 C 0 0 0 0 0 0 0.4999 -1.8430 3.6386 S 0 0 0 0 0 0 -0.9987 0.3642 0.4488 C 0 0 0 0 0 0 0.2636 0.7265 -0.2332 N 0 0 0 0 0 0 1.1010 1.7179 0.3192 C 0 0 0 0 0 0 0.8976 2.1322 1.4612 O 0 0 0 0 0 0 2.1192 2.2942 -0.5595 C 0 0 0 0 0 0 2.3105 1.8939 -1.8345 C 0 0 0 0 0 0 1.6018 0.8465 -2.4310 N 0 0 0 0 0 0 0.8273 -0.3251 -1.4723 S 0 0 0 0 0 0 1.8749 -1.1880 -0.9064 O 0 0 0 0 0 0 -0.2867 -0.8681 -2.2573 O 0 0 0 0 0 0 2.8880 3.3675 -0.0196 C 0 0 0 0 0 0 3.5690 4.2419 0.3222 N 0 0 0 0 0 0 -3.6255 -0.6315 1.9243 C 0 0 0 0 0 0 -4.4507 -1.0347 2.7735 O 0 0 0 0 0 0 0.6583 -10.6201 4.8122 H 0 0 0 0 0 0 0.8170 -10.4913 3.0612 H 0 0 0 0 0 0 2.1558 -9.9988 4.1179 H 0 0 0 0 0 0 0.1673 -6.7797 0.1538 H 0 0 0 0 0 0 3.3578 -2.6336 1.7434 H 0 0 0 0 0 0 2.9638 -2.4564 0.1114 H 0 0 0 0 0 0 0.3249 -4.2858 3.3284 H 0 0 0 0 0 0 0.3722 -2.3296 1.2624 H 0 0 0 0 0 0 1.1643 -0.8066 1.6143 H 0 0 0 0 0 0 -1.4502 1.2594 0.8803 H 0 0 0 0 0 0 -1.7019 0.0524 -0.3244 H 0 0 0 0 0 0 3.0205 2.3745 -2.4908 H 0 0 0 0 0 0 1.6987 0.6203 -3.4205 H 0 0 0 0 0 0 -3.8171 0.2109 1.0219 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 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 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 19 1 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 21 1 0 0 0 19 20 2 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 23 46 1 0 0 0 23 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 32 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 35 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 34 2 0 0 0 35 36 3 0 0 0 37 38 2 0 0 0 37 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC03913946 > 14_R_13_16_19_15 > 16_R_24_18_14_17 > -36.4832 > 8.40669e-05 > 1 > 14_R_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC03913964 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -1.4575 2.9816 -4.1424 C 0 0 0 0 0 0 -0.6211 2.2009 -3.1172 C 0 0 2 0 0 0 -0.6694 1.1443 -3.3876 H 0 0 0 0 0 0 -1.1904 2.3463 -1.6919 C 0 0 0 0 0 0 -0.4835 1.4340 -0.6812 C 0 0 0 0 0 0 -1.1264 1.4304 0.7161 C 0 0 0 0 0 0 -0.3992 0.5410 1.7494 C 0 0 0 0 0 0 -1.0479 0.6872 3.1330 C 0 0 0 0 0 0 -0.3428 -0.9395 1.3390 C 0 0 0 0 0 0 0.9262 0.9981 1.8829 O 0 0 0 0 0 0 0.7751 2.6303 -3.1763 N 0 0 1 0 0 0 2.0630 1.4426 -3.3449 P 0 0 0 0 0 0 3.3119 2.1829 -3.5975 O 0 0 0 0 0 0 1.5620 0.7450 -4.7940 O 0 0 0 0 0 0 1.7431 1.4168 -6.0194 C 0 0 0 0 0 0 2.2252 0.4140 -7.0794 C 0 0 2 0 0 0 3.2089 0.0329 -6.8020 H 0 0 0 0 0 0 2.2173 1.0243 -8.4875 C 0 0 2 0 0 0 2.5119 2.0747 -8.4826 H 0 0 0 0 0 0 0.7758 0.8408 -8.9378 C 0 0 2 0 0 0 0.1889 1.7096 -8.6330 H 0 0 0 0 0 0 0.3224 -0.3989 -8.1404 C 0 0 1 0 0 0 0.1468 -1.2918 -8.7417 H 0 0 0 0 0 0 1.2806 -0.6535 -7.1655 O 0 0 0 0 0 0 -0.9787 -0.1198 -7.4780 N 0 0 0 0 0 0 -1.3089 -0.1693 -6.1367 C 0 0 0 0 0 0 -2.5638 0.1004 -5.8689 N 0 0 0 0 0 0 -3.1229 0.3445 -7.1147 C 0 0 0 0 0 0 -2.1442 0.2002 -8.1304 C 0 0 0 0 0 0 -2.3373 0.3604 -9.4738 N 0 0 0 0 0 0 -3.6085 0.6832 -9.7414 C 0 0 0 0 0 0 -4.6271 0.8552 -8.8903 N 0 0 0 0 0 0 -4.4168 0.6932 -7.5663 C 0 0 0 0 0 0 -5.4458 0.8716 -6.7347 N 0 0 0 0 0 0 0.6894 0.6592 -10.3473 O 0 0 0 0 0 0 3.0449 0.3352 -9.4065 O 0 0 0 0 0 0 -1.0761 2.8406 -5.1532 H 0 0 0 0 0 0 -2.4919 2.6366 -4.1409 H 0 0 0 0 0 0 -1.4607 4.0501 -3.9261 H 0 0 0 0 0 0 -2.2513 2.0949 -1.7085 H 0 0 0 0 0 0 -1.1227 3.3843 -1.3643 H 0 0 0 0 0 0 -0.4593 0.4230 -1.0869 H 0 0 0 0 0 0 0.5546 1.7546 -0.5985 H 0 0 0 0 0 0 -1.1607 2.4567 1.0844 H 0 0 0 0 0 0 -2.1639 1.1065 0.6283 H 0 0 0 0 0 0 -2.0831 0.3462 3.1213 H 0 0 0 0 0 0 -0.5142 0.1042 3.8842 H 0 0 0 0 0 0 -1.0441 1.7265 3.4632 H 0 0 0 0 0 0 0.2316 -1.0893 0.4236 H 0 0 0 0 0 0 0.1320 -1.5453 2.1112 H 0 0 0 0 0 0 -1.3420 -1.3408 1.1705 H 0 0 0 0 0 0 1.3298 0.9720 1.0202 H 0 0 0 0 0 0 0.9309 3.4135 -3.7970 H 0 0 0 0 0 0 0.7997 1.8859 -6.2904 H 0 0 0 0 0 0 2.4731 2.2209 -5.9176 H 0 0 0 0 0 0 -0.5841 -0.4084 -5.3634 H 0 0 0 0 0 0 -3.8496 0.8270 -10.7855 H 0 0 0 0 0 0 -5.2682 0.7582 -5.7462 H 0 0 0 0 0 0 -6.3482 1.1311 -7.0938 H 0 0 0 0 0 0 -0.2375 0.5312 -10.5251 H 0 0 0 0 0 0 2.4994 0.2915 -10.1890 H 0 0 0 0 0 0 1.9682 0.4371 -2.2711 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 11 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 49 1 0 0 0 9 50 1 0 0 0 9 51 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 53 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 12 62 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 54 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 36 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC03913964 > 2_R_11_4_1_3 > 16_R_24_18_15_17 > 18_R_36_20_16_19 > 20_R_35_22_18_21 > 22_R_24_25_20_23 > -88.2477 > 6.5657e-05 > 1 > 2_R_11_4_1_3 > 11_S_12_2_53 > 16_R_24_18_15_17 > 18_R_36_20_16_19 > 20_R_35_22_18_21 > 22_R_24_25_20_23 $$$$ ZINC03914107 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 10.9726 2.3209 3.7689 C 0 0 0 0 0 0 9.7876 2.2807 2.9962 O 0 0 0 0 0 0 8.8287 1.5452 3.7090 N 0 0 0 0 0 0 7.6763 1.4771 3.1525 C 0 0 0 0 0 0 6.6197 0.6734 3.8420 C 0 0 0 0 0 0 6.3467 0.8654 5.1791 C 0 0 0 0 0 0 5.0396 -0.1405 5.7454 S 0 0 0 0 0 0 4.9330 -0.8231 4.1336 C 0 0 0 0 0 0 5.8274 -0.3426 3.2801 N 0 0 0 0 0 0 3.9979 -1.7688 3.7880 N 0 0 0 0 0 0 7.2175 2.2059 1.8698 C 0 0 0 0 0 0 7.6971 3.2713 1.4758 O 0 0 0 0 0 0 6.1949 1.6168 1.2402 N 0 0 0 0 0 0 5.3034 2.2709 0.2943 C 0 0 1 0 0 0 5.7557 3.0417 -0.3310 H 0 0 0 0 0 0 4.4647 1.2575 -0.4910 C 0 0 2 0 0 0 4.5079 1.4047 -1.5715 H 0 0 0 0 0 0 3.2758 1.8340 0.1160 N 0 0 0 0 0 0 3.9813 2.6601 0.9643 C 0 0 0 0 0 0 3.6689 3.3164 1.9351 O 0 0 0 0 0 0 1.9433 1.4385 0.0304 C 0 0 0 0 0 0 1.6451 0.1510 -0.2699 C 0 0 0 0 0 0 2.7092 -0.9250 -0.5236 C 0 0 0 0 0 0 4.4243 -0.5205 -0.0478 S 0 0 0 0 0 0 0.2068 -0.3204 -0.4839 C 0 0 0 0 0 0 0.1302 -1.3391 -1.4718 O 0 0 0 0 0 0 -1.0109 -2.0223 -1.6393 C 0 0 0 0 0 0 -2.0248 -1.8592 -0.9590 O 0 0 0 0 0 0 -0.9231 -3.0309 -2.7348 C 0 0 0 0 0 0 0.2601 -3.2143 -3.4954 C 0 0 0 0 0 0 0.3094 -4.1803 -4.5212 C 0 0 0 0 0 0 -0.8257 -4.9639 -4.7891 C 0 0 0 0 0 0 -2.0035 -4.7911 -4.0468 C 0 0 0 0 0 0 -2.0556 -3.8286 -3.0215 C 0 0 0 0 0 0 -3.0822 -5.5748 -4.3462 O 0 0 0 0 0 0 -0.8359 -5.9094 -5.7641 O 0 0 0 0 0 0 0.9249 2.6200 0.1596 C 0 0 0 0 0 0 -0.1821 2.3355 0.6635 O 0 0 0 0 0 0 11.7344 2.8882 3.2342 H 0 0 0 0 0 0 10.8033 2.8110 4.7290 H 0 0 0 0 0 0 11.3647 1.3186 3.9483 H 0 0 0 0 0 0 6.8222 1.5658 5.8484 H 0 0 0 0 0 0 3.1515 -1.7671 4.3362 H 0 0 0 0 0 0 3.8314 -1.8376 2.7935 H 0 0 0 0 0 0 5.8440 0.7438 1.6241 H 0 0 0 0 0 0 2.7116 -1.1454 -1.5911 H 0 0 0 0 0 0 2.4220 -1.8421 -0.0094 H 0 0 0 0 0 0 -0.1718 -0.6961 0.4677 H 0 0 0 0 0 0 -0.4418 0.4966 -0.7969 H 0 0 0 0 0 0 1.1401 -2.6172 -3.3022 H 0 0 0 0 0 0 1.2115 -4.3179 -5.0989 H 0 0 0 0 0 0 -2.9612 -3.6929 -2.4477 H 0 0 0 0 0 0 -3.8308 -5.3683 -3.8069 H 0 0 0 0 0 0 -1.7121 -6.2760 -5.7312 H 0 0 0 0 0 0 1.2901 3.7066 -0.3383 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 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 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 19 1 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 21 1 0 0 0 19 20 2 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 23 46 1 0 0 0 23 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 52 1 0 0 0 35 53 1 0 0 0 36 54 1 0 0 0 37 38 2 0 0 0 37 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03914107 > 14_R_13_16_19_15 > 16_R_24_18_14_17 > -31.3146 > 8.4851e-05 > 1 > 14_R_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC03914313 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.5358 1.1191 -9.4984 C 0 0 0 0 0 0 -4.5440 2.3025 -8.5047 C 0 0 0 0 0 0 -5.3872 3.4552 -9.0684 C 0 0 0 0 0 0 -3.0978 2.8462 -8.2952 C 0 0 0 0 0 0 -2.7342 3.1802 -7.1397 O 0 0 0 0 0 0 -5.2210 1.9407 -7.2862 O 0 0 0 0 0 0 -4.6029 0.8328 -6.6665 N 0 0 0 0 0 0 -4.9348 0.6682 -5.4442 C 0 0 0 0 0 0 -4.2174 -0.3521 -4.6067 C 0 0 0 0 0 0 -3.1961 -1.1209 -5.1275 C 0 0 0 0 0 0 -2.4714 -2.1788 -3.9448 S 0 0 0 0 0 0 -3.5778 -1.5221 -2.7537 C 0 0 0 0 0 0 -4.4370 -0.6441 -3.2504 N 0 0 0 0 0 0 -3.5293 -1.8759 -1.4270 N 0 0 0 0 0 0 -6.0607 1.4145 -4.7244 C 0 0 0 0 0 0 -7.2453 1.3461 -5.0719 O 0 0 0 0 0 0 -5.6640 2.0604 -3.6202 N 0 0 0 0 0 0 -6.5641 2.4547 -2.5435 C 0 0 1 0 0 0 -7.4877 2.9383 -2.8627 H 0 0 0 0 0 0 -6.7785 1.3010 -1.5567 C 0 0 0 0 0 0 -5.7888 1.9514 -0.7165 N 0 0 0 0 0 0 -5.8262 3.1154 -1.3705 C 0 0 0 0 0 0 -5.3782 4.2096 -1.1005 O 0 0 0 0 0 0 -4.9067 1.2695 0.6473 P 0 0 0 0 0 0 -3.8645 0.3091 0.2115 O 0 0 0 0 0 0 -4.0797 2.5795 1.3053 O 0 0 0 0 0 0 -2.6849 2.7286 1.1221 C 0 0 0 0 0 0 -2.4040 3.6690 -0.0526 C 0 0 0 0 0 0 -2.2901 4.8733 0.1891 O 0 0 0 0 0 0 -2.2457 3.1207 -1.4325 C 0 0 0 0 0 0 -1.7861 1.8072 -1.6800 C 0 0 0 0 0 0 -1.5706 1.3679 -3.0000 C 0 0 0 0 0 0 -1.8433 2.2123 -4.0909 C 0 0 0 0 0 0 -2.3239 3.5182 -3.8579 C 0 0 0 0 0 0 -2.4968 3.9705 -2.5355 C 0 0 0 0 0 0 -2.6287 4.3570 -4.8901 O 0 0 0 0 0 0 -1.6425 1.7387 -5.3541 O 0 0 0 0 0 0 -5.5313 0.6921 -9.6055 H 0 0 0 0 0 0 -4.1935 1.4389 -10.4825 H 0 0 0 0 0 0 -3.8606 0.3303 -9.1674 H 0 0 0 0 0 0 -5.4104 4.2892 -8.3661 H 0 0 0 0 0 0 -4.9722 3.8241 -10.0068 H 0 0 0 0 0 0 -6.4139 3.1399 -9.2470 H 0 0 0 0 0 0 -2.8008 -1.0678 -6.1312 H 0 0 0 0 0 0 -2.6542 -2.2522 -1.1138 H 0 0 0 0 0 0 -3.7902 -1.0877 -0.7980 H 0 0 0 0 0 0 -4.6754 2.0764 -3.4072 H 0 0 0 0 0 0 -6.4850 0.3106 -1.9031 H 0 0 0 0 0 0 -7.7704 1.2754 -1.1024 H 0 0 0 0 0 0 -2.1937 1.7661 1.0046 H 0 0 0 0 0 0 -2.2741 3.1735 2.0260 H 0 0 0 0 0 0 -1.5903 1.1186 -0.8719 H 0 0 0 0 0 0 -1.2091 0.3678 -3.1787 H 0 0 0 0 0 0 -2.8531 4.9769 -2.3662 H 0 0 0 0 0 0 -2.6557 3.9335 -5.7711 H 0 0 0 0 0 0 -2.0129 2.3030 -6.0621 H 0 0 0 0 0 0 -2.3645 2.9410 -9.3040 O 0 5 0 0 0 0 -5.8143 0.8163 1.7189 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 57 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 24 58 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 35 54 1 0 0 0 36 55 1 0 0 0 37 56 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC03914313 > 18_S_17_22_20_19 > -58.7306 > 0.000136177 > 1 > 18_S_17_22_20_19 $$$$ ZINC03914389 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.7950 -0.4557 -1.2478 C 0 0 0 0 0 0 -4.0445 0.7873 -1.7425 C 0 0 0 0 0 0 -2.7529 0.8555 -1.1617 O 0 0 0 0 0 0 -2.5695 1.4818 0.0172 C 0 0 0 0 0 0 -3.4609 2.0390 0.6649 O 0 0 0 0 0 0 -1.1147 1.4336 0.4810 C 0 0 0 0 0 0 -1.0034 1.9645 1.7928 O 0 0 0 0 0 0 0.0660 1.5905 2.5798 C 0 0 0 0 0 0 1.2235 0.9547 2.2405 C 0 0 0 0 0 0 2.0156 0.5879 3.3222 N 0 0 0 0 0 0 1.6615 -0.1259 4.5448 C 0 0 1 0 0 0 1.5476 -1.1982 4.3751 H 0 0 0 0 0 0 3.0477 0.2274 5.0976 C 0 0 1 0 0 0 3.6734 -0.6453 5.2875 H 0 0 0 0 0 0 3.2769 0.9266 3.7451 C 0 0 0 0 0 0 4.1474 1.6125 3.2518 O 0 0 0 0 0 0 2.9561 1.1765 6.1991 N 0 0 0 0 0 0 4.0177 1.6322 6.8768 C 0 0 0 0 0 0 5.1124 1.0646 6.8738 O 0 0 0 0 0 0 3.7842 3.0002 7.5191 C 0 0 0 0 0 0 3.9262 3.3058 8.7517 N 0 0 0 0 0 0 4.2094 2.2195 9.6021 O 0 0 0 0 0 0 4.3274 2.7306 10.9333 C 0 0 0 0 0 0 4.5585 1.6364 11.9880 C 0 0 0 0 0 0 3.7048 0.7262 12.0881 O 0 0 0 0 0 0 3.4447 4.0821 6.5414 C 0 0 0 0 0 0 3.9185 5.3661 6.7148 C 0 0 0 0 0 0 3.4420 6.4397 5.4255 S 0 0 0 0 0 0 2.5704 5.1014 4.7016 C 0 0 0 0 0 0 2.6262 3.9790 5.4033 N 0 0 0 0 0 0 1.8865 5.2155 3.5138 N 0 0 0 0 0 0 0.0881 0.5953 5.2005 S 0 0 0 0 0 0 -0.2136 1.9687 4.0308 C 0 0 0 0 0 0 1.8201 0.4084 0.8916 C 0 0 0 0 0 0 2.3836 -0.7075 0.9592 O 0 0 0 0 0 0 -4.2361 -1.3641 -1.4739 H 0 0 0 0 0 0 -4.9489 -0.4165 -0.1689 H 0 0 0 0 0 0 -5.7728 -0.5335 -1.7219 H 0 0 0 0 0 0 -4.6169 1.6935 -1.5376 H 0 0 0 0 0 0 -3.9247 0.7338 -2.8245 H 0 0 0 0 0 0 -0.7896 0.3943 0.4451 H 0 0 0 0 0 0 -0.5172 2.0251 -0.2110 H 0 0 0 0 0 0 2.1115 1.7301 6.2189 H 0 0 0 0 0 0 5.1514 3.4427 10.9875 H 0 0 0 0 0 0 3.4168 3.2583 11.2170 H 0 0 0 0 0 0 4.5432 5.7182 7.5219 H 0 0 0 0 0 0 1.7065 4.3322 3.0510 H 0 0 0 0 0 0 2.2089 5.9288 2.8809 H 0 0 0 0 0 0 0.4265 2.8081 4.2955 H 0 0 0 0 0 0 -1.2429 2.3097 4.1419 H 0 0 0 0 0 0 5.5489 1.7762 12.7428 O 0 5 0 0 0 0 1.6649 1.1121 -0.1292 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 33 1 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 34 35 2 0 0 0 34 52 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC03914389 > 11_R_32_10_13_12 > 13_R_17_11_15_14 > 55.6303 > 5.42461e-05 > 1 > 11_R_32_10_13_12 > 13_R_17_11_15_14 $$$$ ZINC03914390 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.1977 0.5161 -1.4015 C 0 0 0 0 0 0 -2.8858 0.5879 -0.8790 O 0 0 0 0 0 0 -2.6827 1.2208 0.2875 C 0 0 0 0 0 0 -3.5687 1.7672 0.9516 O 0 0 0 0 0 0 -1.2160 1.2026 0.7151 C 0 0 0 0 0 0 -1.0797 1.7604 2.0131 O 0 0 0 0 0 0 0.0241 1.4326 2.7731 C 0 0 0 0 0 0 1.1843 0.8133 2.4126 C 0 0 0 0 0 0 2.0204 0.4960 3.4767 N 0 0 0 0 0 0 1.7243 -0.1898 4.7303 C 0 0 1 0 0 0 1.6298 -1.2689 4.5949 H 0 0 0 0 0 0 3.1196 0.2103 5.2252 C 0 0 1 0 0 0 3.7714 -0.6422 5.4186 H 0 0 0 0 0 0 3.2871 0.8744 3.8462 C 0 0 0 0 0 0 4.1246 1.5644 3.3039 O 0 0 0 0 0 0 3.0428 1.1891 6.3017 N 0 0 0 0 0 0 4.1157 1.6890 6.9284 C 0 0 0 0 0 0 5.2230 1.1468 6.9038 O 0 0 0 0 0 0 3.8718 3.0700 7.5382 C 0 0 0 0 0 0 4.0474 3.4153 8.7559 N 0 0 0 0 0 0 4.3841 2.3615 9.6275 O 0 0 0 0 0 0 4.5345 2.9147 10.9383 C 0 0 0 0 0 0 4.8264 1.8581 12.0160 C 0 0 0 0 0 0 3.9984 0.9321 12.1714 O 0 0 0 0 0 0 3.4748 4.1142 6.5414 C 0 0 0 0 0 0 3.9234 5.4133 6.6615 C 0 0 0 0 0 0 3.3797 6.4367 5.3580 S 0 0 0 0 0 0 2.5168 5.0579 4.7030 C 0 0 0 0 0 0 2.6221 3.9586 5.4349 N 0 0 0 0 0 0 1.7920 5.1208 3.5359 N 0 0 0 0 0 0 0.1574 0.5146 5.4188 S 0 0 0 0 0 0 -0.2155 1.8463 4.2215 C 0 0 0 0 0 0 1.7482 0.2398 1.0608 C 0 0 0 0 0 0 2.3358 -0.8626 1.1416 O 0 0 0 0 0 0 -4.1915 -0.0279 -2.3457 H 0 0 0 0 0 0 -4.8617 -0.0047 -0.7104 H 0 0 0 0 0 0 -4.5974 1.5145 -1.5837 H 0 0 0 0 0 0 -0.8750 0.1680 0.6906 H 0 0 0 0 0 0 -0.6460 1.7903 -0.0029 H 0 0 0 0 0 0 2.1863 1.7234 6.3350 H 0 0 0 0 0 0 5.3429 3.6465 10.9437 H 0 0 0 0 0 0 3.6218 3.4301 11.2375 H 0 0 0 0 0 0 4.5658 5.8034 7.4366 H 0 0 0 0 0 0 1.6182 4.2199 3.1055 H 0 0 0 0 0 0 2.0769 5.8216 2.8719 H 0 0 0 0 0 0 0.4133 2.7071 4.4404 H 0 0 0 0 0 0 -1.2481 2.1671 4.3583 H 0 0 0 0 0 0 5.8377 2.0428 12.7324 O 0 5 0 0 0 0 1.5472 0.9110 0.0263 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 32 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 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 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 31 32 1 0 0 0 32 46 1 0 0 0 32 47 1 0 0 0 33 34 2 0 0 0 33 49 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC03914390 > 10_R_31_9_12_11 > 12_R_16_10_14_13 > 55.0646 > 5.8383e-05 > 1 > 10_R_31_9_12_11 > 12_R_16_10_14_13 $$$$ ZINC03914391 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.9295 -0.6649 -2.7758 C 0 0 0 0 0 0 -2.9877 -1.0033 -1.6111 C 0 0 0 0 0 0 -2.7780 0.1924 -0.6746 C 0 0 0 0 0 0 -1.7185 -1.3756 -2.1241 O 0 0 0 0 0 0 -1.4260 -2.6705 -2.3668 C 0 0 0 0 0 0 -2.1964 -3.6166 -2.1773 O 0 0 0 0 0 0 -0.0107 -2.8515 -2.9120 C 0 0 0 0 0 0 0.1915 -4.1997 -3.3071 O 0 0 0 0 0 0 1.1682 -4.4870 -4.2379 C 0 0 0 0 0 0 2.1869 -3.7113 -4.7070 C 0 0 0 0 0 0 2.8914 -4.2684 -5.7677 N 0 0 0 0 0 0 2.4045 -4.8586 -7.0103 C 0 0 1 0 0 0 2.0912 -4.0995 -7.7296 H 0 0 0 0 0 0 3.8302 -5.3555 -7.2790 C 0 0 1 0 0 0 4.2794 -4.9200 -8.1721 H 0 0 0 0 0 0 4.1923 -4.6665 -5.9506 C 0 0 0 0 0 0 5.1786 -4.5835 -5.2490 O 0 0 0 0 0 0 3.9151 -6.8070 -7.1868 N 0 0 0 0 0 0 5.0410 -7.4999 -7.4014 C 0 0 0 0 0 0 6.0086 -7.0397 -8.0118 O 0 0 0 0 0 0 5.0680 -8.8491 -6.6818 C 0 0 0 0 0 0 5.2616 -9.9977 -7.2073 N 0 0 0 0 0 0 5.3322 -10.0009 -8.6139 O 0 0 0 0 0 0 5.5409 -11.3526 -9.0341 C 0 0 0 0 0 0 5.5588 -11.5200 -10.5621 C 0 0 0 0 0 0 4.5482 -11.1566 -11.2055 O 0 0 0 0 0 0 4.9419 -8.7481 -5.1933 C 0 0 0 0 0 0 5.6500 -9.5938 -4.3647 C 0 0 0 0 0 0 5.3889 -9.2546 -2.6739 S 0 0 0 0 0 0 4.2813 -7.9821 -3.1525 C 0 0 0 0 0 0 4.1215 -7.8709 -4.4630 N 0 0 0 0 0 0 3.6346 -7.1787 -2.2426 N 0 0 0 0 0 0 0.9925 -5.9836 -6.6021 S 0 0 0 0 0 0 0.9590 -5.8991 -4.7752 C 0 0 0 0 0 0 2.6753 -2.2456 -4.4115 C 0 0 0 0 0 0 3.0168 -1.5747 -5.4117 O 0 0 0 0 0 0 -3.5256 0.1416 -3.3885 H 0 0 0 0 0 0 -4.0741 -1.5315 -3.4220 H 0 0 0 0 0 0 -4.9096 -0.3567 -2.4129 H 0 0 0 0 0 0 -3.4166 -1.8190 -1.0266 H 0 0 0 0 0 0 -2.3356 1.0360 -1.2056 H 0 0 0 0 0 0 -3.7209 0.5228 -0.2397 H 0 0 0 0 0 0 -2.1076 -0.0714 0.1438 H 0 0 0 0 0 0 0.1108 -2.1695 -3.7530 H 0 0 0 0 0 0 0.6930 -2.5858 -2.1246 H 0 0 0 0 0 0 3.1905 -7.2446 -6.6358 H 0 0 0 0 0 0 6.4843 -11.7258 -8.6344 H 0 0 0 0 0 0 4.7454 -11.9933 -8.6534 H 0 0 0 0 0 0 6.3281 -10.3761 -4.6710 H 0 0 0 0 0 0 3.2918 -6.3064 -2.6278 H 0 0 0 0 0 0 4.0879 -7.0600 -1.3518 H 0 0 0 0 0 0 1.7445 -6.5376 -4.3755 H 0 0 0 0 0 0 0.0118 -6.3037 -4.4187 H 0 0 0 0 0 0 6.5561 -12.0937 -11.0584 O 0 5 0 0 0 0 2.6620 -1.8672 -3.2207 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 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 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 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 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 36 2 0 0 0 35 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC03914391 > 12_R_33_11_14_13 > 14_R_18_12_16_15 > 55.0002 > 6.96824e-05 > 1 > 12_R_33_11_14_13 > 14_R_18_12_16_15 $$$$ ZINC03914533 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -2.7190 10.6036 -5.7774 C 0 0 0 0 0 0 -2.5271 9.1878 -5.4895 N 0 0 0 0 0 0 -3.5940 8.2872 -5.9361 C 0 0 0 0 0 0 -4.3617 7.6291 -4.7966 C 0 0 0 0 0 0 -5.2399 8.3822 -3.9958 C 0 0 0 0 0 0 -5.9319 7.8523 -2.9738 N 0 0 0 0 0 0 -5.7177 6.5398 -2.7093 C 0 0 0 0 0 0 -4.8058 5.7847 -3.5222 C 0 0 0 0 0 0 -4.1441 6.3223 -4.5776 N 0 0 0 0 0 0 -4.6656 4.4349 -3.1250 C 0 0 0 0 0 0 -5.3736 3.8705 -2.1423 N 0 0 0 0 0 0 -6.1720 4.6940 -1.4814 C 0 0 0 0 0 0 -6.3975 5.9858 -1.6908 N 0 0 0 0 0 0 -6.8349 4.1524 -0.4683 N 0 0 0 0 0 0 -3.8145 3.6224 -3.7609 N 0 0 0 0 0 0 -1.5691 8.7413 -4.6390 C 0 0 0 0 0 0 -1.1364 9.5279 -3.5463 C 0 0 0 0 0 0 -0.2254 9.0058 -2.6048 C 0 0 0 0 0 0 0.2753 7.6933 -2.7423 C 0 0 0 0 0 0 -0.0955 6.9408 -3.8782 C 0 0 0 0 0 0 -1.0159 7.4534 -4.8069 C 0 0 0 0 0 0 1.1719 7.1041 -1.6862 C 0 0 0 0 0 0 1.8044 7.8353 -0.9201 O 0 0 0 0 0 0 1.0986 5.7752 -1.5841 N 0 0 0 0 0 0 1.8222 4.8911 -0.6802 C 0 0 1 0 0 0 1.6382 5.2118 0.3452 H 0 0 0 0 0 0 1.2754 3.4584 -0.8936 C 0 0 0 0 0 0 -0.2198 3.2743 -0.4953 C 0 0 1 0 0 0 -0.5320 4.1565 0.0623 H 0 0 0 0 0 0 -1.1494 3.2994 -1.7328 C 0 0 0 0 0 0 -0.9351 4.1616 -2.6158 O 0 0 0 0 0 0 -0.4090 1.8992 0.7003 S 0 0 0 0 0 0 0.4103 2.6339 2.1427 C 0 0 0 0 0 0 3.3457 4.9131 -0.9095 C 0 0 0 0 0 0 3.7704 5.0289 -2.0825 O 0 0 0 0 0 0 -1.7647 11.1323 -5.7593 H 0 0 0 0 0 0 -3.1540 10.7500 -6.7664 H 0 0 0 0 0 0 -3.3775 11.0592 -5.0373 H 0 0 0 0 0 0 -4.3117 8.8261 -6.5545 H 0 0 0 0 0 0 -3.1748 7.5137 -6.5806 H 0 0 0 0 0 0 -5.3837 9.4360 -4.1765 H 0 0 0 0 0 0 -7.1053 4.8046 0.2457 H 0 0 0 0 0 0 -6.4021 3.2960 -0.1562 H 0 0 0 0 0 0 -3.3305 3.0282 -3.0677 H 0 0 0 0 0 0 -3.0631 4.1677 -4.1636 H 0 0 0 0 0 0 -1.5348 10.5163 -3.3834 H 0 0 0 0 0 0 0.0668 9.5949 -1.7480 H 0 0 0 0 0 0 0.2827 5.9371 -4.0200 H 0 0 0 0 0 0 -1.3087 6.8168 -5.6269 H 0 0 0 0 0 0 0.4466 5.2895 -2.2031 H 0 0 0 0 0 0 1.9005 2.7621 -0.3360 H 0 0 0 0 0 0 1.4300 3.1719 -1.9359 H 0 0 0 0 0 0 1.4564 2.8548 1.9283 H 0 0 0 0 0 0 -0.0843 3.5626 2.4263 H 0 0 0 0 0 0 0.3708 1.9466 2.9866 H 0 0 0 0 0 0 -2.1167 2.5066 -1.7825 O 0 5 0 0 0 0 4.0686 4.7558 0.1013 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 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 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 34 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 32 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC03914533 > 25_S_24_34_27_26 > 28_S_32_30_27_29 > -39.93 > 8.80675e-05 > 1 > 25_S_24_34_27_26 > 28_S_32_30_27_29 $$$$ ZINC03914533 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -2.3949 11.0542 -4.9596 C 0 0 0 0 0 0 -2.2215 9.6078 -5.0017 N 0 0 0 0 0 0 -3.3771 8.8439 -5.5082 C 0 0 0 0 0 0 -3.7941 7.6446 -4.6500 C 0 0 0 0 0 0 -3.9829 7.7858 -3.2614 C 0 0 0 0 0 0 -4.1637 6.7387 -2.4429 N 0 0 0 0 0 0 -4.1234 5.5003 -2.9911 C 0 0 0 0 0 0 -4.0110 5.3795 -4.4178 C 0 0 0 0 0 0 -3.8577 6.4423 -5.2525 N 0 0 0 0 0 0 -4.0494 4.0470 -4.8736 C 0 0 0 0 0 0 -4.1372 2.9701 -4.0965 N 0 0 0 0 0 0 -4.0873 3.2345 -2.7778 C 0 0 0 0 0 0 -3.8841 2.1770 -1.9897 N 0 0 0 0 0 0 -3.9993 3.7908 -6.1873 N 0 0 0 0 0 0 -1.2264 8.9806 -4.3269 C 0 0 0 0 0 0 -0.7951 9.4418 -3.0595 C 0 0 0 0 0 0 -0.0085 8.6135 -2.2291 C 0 0 0 0 0 0 0.3456 7.3212 -2.6656 C 0 0 0 0 0 0 0.0578 6.9347 -3.9931 C 0 0 0 0 0 0 -0.7167 7.7617 -4.8201 C 0 0 0 0 0 0 0.8426 6.2876 -1.7014 C 0 0 0 0 0 0 1.8087 6.4476 -0.9578 O 0 0 0 0 0 0 0.0493 5.2271 -1.7512 N 0 0 0 0 0 0 0.0862 3.8504 -1.3194 C 0 0 1 0 0 0 1.0780 3.4467 -1.5228 H 0 0 0 0 0 0 -0.2244 3.6744 0.1950 C 0 0 0 0 0 0 -1.3221 4.5696 0.8524 C 0 0 1 0 0 0 -1.2655 5.5673 0.4209 H 0 0 0 0 0 0 -2.7590 4.1072 0.5510 C 0 0 0 0 0 0 -3.6407 4.9815 0.4171 O 0 0 0 0 0 0 -0.9411 4.8240 2.6190 S 0 0 0 0 0 0 0.3018 6.1385 2.4775 C 0 0 0 0 0 0 -0.8653 3.1855 -2.3371 C 0 0 0 0 0 0 -1.3774 3.9253 -3.2204 O 0 0 0 0 0 0 -1.4309 11.5579 -4.8730 H 0 0 0 0 0 0 -2.8743 11.4158 -5.8700 H 0 0 0 0 0 0 -3.0109 11.3436 -4.1073 H 0 0 0 0 0 0 -4.2456 9.4962 -5.6043 H 0 0 0 0 0 0 -3.1447 8.4953 -6.5153 H 0 0 0 0 0 0 -3.9104 8.7530 -2.7866 H 0 0 0 0 0 0 -3.6696 2.4646 -1.0105 H 0 0 0 0 0 0 -2.9618 1.8062 -2.2537 H 0 0 0 0 0 0 -3.5547 2.9084 -6.3859 H 0 0 0 0 0 0 -3.6129 4.5758 -6.6915 H 0 0 0 0 0 0 -1.1584 10.3754 -2.6587 H 0 0 0 0 0 0 0.2156 8.9144 -1.2158 H 0 0 0 0 0 0 0.3271 5.9465 -4.3419 H 0 0 0 0 0 0 -1.0131 7.3915 -5.7903 H 0 0 0 0 0 0 -0.6754 5.2331 -2.4749 H 0 0 0 0 0 0 0.7135 3.8441 0.7193 H 0 0 0 0 0 0 -0.4528 2.6246 0.3858 H 0 0 0 0 0 0 1.1512 5.8111 1.8779 H 0 0 0 0 0 0 -0.1314 7.0194 2.0036 H 0 0 0 0 0 0 0.6644 6.4204 3.4652 H 0 0 0 0 0 0 -3.0115 2.9009 0.3374 O 0 5 0 0 0 0 -1.1836 1.9841 -2.2254 O 0 5 0 0 0 0 -4.2069 4.4310 -2.1975 N 0 3 0 0 0 0 -4.1819 4.5580 -1.1772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 57 1 0 0 0 8 9 1 0 0 0 8 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 12 57 2 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 33 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 31 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 57 58 1 0 0 0 M CHG 3 55 -1 56 -1 57 1 M END > ZINC03914533 > 24_S_23_33_26_25 > 27_S_31_29_26_28 > -177.174 > 0.000148693 > 1 > 24_S_23_33_26_25 > 27_S_31_29_26_28 $$$$ ZINC03914586 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.6982 3.5193 1.0036 C 0 0 0 0 0 0 -2.6537 2.4415 0.7338 C 0 0 0 0 0 0 -3.0299 1.2762 0.6161 O 0 0 0 0 0 0 -1.2290 2.8683 0.6282 C 0 0 0 0 0 0 -0.2302 1.8969 0.3937 C 0 0 0 0 0 0 1.1257 2.2660 0.2883 C 0 0 0 0 0 0 1.5108 3.6230 0.4152 C 0 0 0 0 0 0 0.5145 4.5898 0.6488 C 0 0 0 0 0 0 -0.8413 4.2231 0.7550 C 0 0 0 0 0 0 2.8080 4.0770 0.3259 O 0 0 0 0 0 0 3.8362 3.1205 0.0767 C 0 0 0 0 0 0 5.2183 3.7610 -0.0206 C 0 0 0 0 0 0 6.3487 3.0121 -0.0216 C 0 0 0 0 0 0 7.5867 3.6463 -0.0175 N 0 0 0 0 0 0 7.9660 4.9542 0.4897 C 0 0 1 0 0 0 7.9349 5.0166 1.5787 H 0 0 0 0 0 0 9.3734 4.7113 -0.0670 C 0 0 1 0 0 0 10.1266 4.5487 0.7048 H 0 0 0 0 0 0 8.7764 3.4399 -0.6807 C 0 0 0 0 0 0 9.1390 2.6353 -1.5128 O 0 0 0 0 0 0 9.7210 5.6772 -1.0987 N 0 0 0 0 0 0 10.9454 5.8508 -1.6080 C 0 0 0 0 0 0 11.9559 5.4421 -1.0309 O 0 0 0 0 0 0 10.9646 6.5320 -2.9983 C 0 0 0 0 0 0 11.9318 7.1799 -3.5423 N 0 0 0 0 0 0 13.0333 7.3761 -2.6462 O 0 0 0 0 0 0 9.7337 6.3157 -3.8217 C 0 0 0 0 0 0 9.8195 5.8050 -5.0985 C 0 0 0 0 0 0 8.2545 5.5825 -5.8350 S 0 0 0 0 0 0 7.5313 6.2372 -4.3776 C 0 0 0 0 0 0 8.4092 6.6088 -3.4555 N 0 0 0 0 0 0 6.1721 6.3468 -4.2070 N 0 0 0 0 0 0 6.8083 6.1404 -0.2939 S 0 0 0 0 0 0 5.2146 5.2945 -0.0034 C 0 0 0 0 0 0 6.4363 1.4526 0.1401 C 0 0 0 0 0 0 7.4085 1.0296 0.8029 O 0 0 0 0 0 0 -3.7014 4.2529 0.1983 H 0 0 0 0 0 0 -4.6898 3.0718 1.0662 H 0 0 0 0 0 0 -3.4873 4.0227 1.9465 H 0 0 0 0 0 0 -0.4980 0.8541 0.2934 H 0 0 0 0 0 0 1.8539 1.4867 0.1105 H 0 0 0 0 0 0 0.8013 5.6264 0.7474 H 0 0 0 0 0 0 -1.5669 5.0014 0.9344 H 0 0 0 0 0 0 3.8416 2.3869 0.8845 H 0 0 0 0 0 0 3.6381 2.6028 -0.8632 H 0 0 0 0 0 0 8.9337 6.0324 -1.6342 H 0 0 0 0 0 0 13.7093 7.7106 -3.2167 H 0 0 0 0 0 0 10.7160 5.5192 -5.6262 H 0 0 0 0 0 0 5.8887 6.4202 -3.2393 H 0 0 0 0 0 0 5.6142 5.6933 -4.7347 H 0 0 0 0 0 0 4.5046 5.6597 -0.7453 H 0 0 0 0 0 0 4.8440 5.6092 0.9722 H 0 0 0 0 0 0 5.4795 0.7920 -0.3186 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 34 51 1 0 0 0 34 52 1 0 0 0 35 36 2 0 0 0 35 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC03914586 > 15_R_33_14_17_16 > 17_R_21_15_19_18 > 13.5141 > 6.77577e-05 > 1 > 15_R_33_14_17_16 > 17_R_21_15_19_18 $$$$ ZINC03914587 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.6104 2.2913 -1.7090 C 0 0 0 0 0 0 -3.1158 2.0931 -1.4959 C 0 0 0 0 0 0 -2.6875 0.9608 -1.2959 O 0 0 0 0 0 0 -2.3709 3.2111 -1.5308 N 0 0 0 0 0 0 -0.9657 3.3727 -1.3818 C 0 0 0 0 0 0 -0.0295 2.3157 -1.4798 C 0 0 0 0 0 0 1.3502 2.5685 -1.3451 C 0 0 0 0 0 0 1.8213 3.8841 -1.1142 C 0 0 0 0 0 0 0.8855 4.9309 -1.0203 C 0 0 0 0 0 0 -0.4928 4.6820 -1.1565 C 0 0 0 0 0 0 3.1479 4.2252 -0.9742 O 0 0 0 0 0 0 4.1260 3.1991 -1.1330 C 0 0 0 0 0 0 5.5516 3.7316 -1.0098 C 0 0 0 0 0 0 6.6168 2.8972 -0.9243 C 0 0 0 0 0 0 7.8837 3.4317 -0.7205 N 0 0 0 0 0 0 8.2815 4.6589 -0.0539 C 0 0 1 0 0 0 8.1028 4.6385 1.0224 H 0 0 0 0 0 0 9.7310 4.3400 -0.4382 C 0 0 1 0 0 0 10.3443 4.0381 0.4117 H 0 0 0 0 0 0 9.1321 3.1858 -1.2479 C 0 0 0 0 0 0 9.5464 2.4283 -2.0995 O 0 0 0 0 0 0 10.3073 5.3618 -1.3032 N 0 0 0 0 0 0 11.6121 5.5240 -1.5399 C 0 0 0 0 0 0 12.4795 4.9594 -0.8662 O 0 0 0 0 0 0 11.9831 6.4463 -2.7250 C 0 0 0 0 0 0 13.1759 6.7959 -3.0550 N 0 0 0 0 0 0 14.1968 6.2689 -2.1784 O 0 0 0 0 0 0 10.8568 6.9127 -3.6020 C 0 0 0 0 0 0 11.0273 7.0169 -4.9665 C 0 0 0 0 0 0 9.5863 7.5535 -5.7888 S 0 0 0 0 0 0 8.7968 7.6538 -4.2275 C 0 0 0 0 0 0 9.5755 7.3289 -3.2043 N 0 0 0 0 0 0 7.4825 8.0271 -4.0809 N 0 0 0 0 0 0 7.3299 5.9921 -0.8766 S 0 0 0 0 0 0 5.6553 5.2571 -0.8828 C 0 0 0 0 0 0 6.5772 1.3288 -0.8591 C 0 0 0 0 0 0 7.4403 0.7954 -0.1279 O 0 0 0 0 0 0 -4.8014 2.7584 -2.6749 H 0 0 0 0 0 0 -5.1255 1.3303 -1.6891 H 0 0 0 0 0 0 -5.0295 2.9172 -0.9215 H 0 0 0 0 0 0 -2.8884 4.0656 -1.6487 H 0 0 0 0 0 0 -0.3392 1.2986 -1.6665 H 0 0 0 0 0 0 2.0301 1.7320 -1.4254 H 0 0 0 0 0 0 1.2363 5.9367 -0.8441 H 0 0 0 0 0 0 -1.1798 5.5111 -1.0812 H 0 0 0 0 0 0 3.9666 2.4339 -0.3716 H 0 0 0 0 0 0 4.0209 2.7386 -2.1167 H 0 0 0 0 0 0 9.6421 5.8860 -1.8657 H 0 0 0 0 0 0 13.7140 5.6837 -1.5866 H 0 0 0 0 0 0 11.9224 6.7913 -5.5271 H 0 0 0 0 0 0 7.0645 7.7526 -3.2015 H 0 0 0 0 0 0 6.8834 7.8925 -4.8802 H 0 0 0 0 0 0 5.0907 5.7221 -1.6908 H 0 0 0 0 0 0 5.1666 5.5401 0.0496 H 0 0 0 0 0 0 5.6337 0.7707 -1.4588 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 35 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 34 35 1 0 0 0 35 53 1 0 0 0 35 54 1 0 0 0 36 37 2 0 0 0 36 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03914587 > 16_R_34_15_18_17 > 18_R_22_16_20_19 > -7.71293 > 4.97091e-05 > 1 > 16_R_34_15_18_17 > 18_R_22_16_20_19 $$$$ ZINC03914629 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.9219 -6.7280 0.2286 C 0 0 0 0 0 0 -6.0389 -5.4886 0.2705 C 0 0 0 0 0 0 -5.0368 -5.1181 1.0846 C 0 0 0 0 0 0 -4.5727 -3.8376 0.6358 C 0 0 0 0 0 0 -3.5885 -3.1095 1.2001 C 0 0 0 0 0 0 -3.0783 -1.8196 0.7315 C 0 0 0 0 0 0 -2.3875 -1.0121 1.5850 C 0 0 0 0 0 0 -1.8468 0.2028 1.1372 N 0 0 0 0 0 0 -1.9846 0.8949 -0.1430 C 0 0 1 0 0 0 -2.8959 1.4935 -0.1986 H 0 0 0 0 0 0 -0.7511 1.7267 0.2091 C 0 0 1 0 0 0 -0.9254 2.8027 0.2282 H 0 0 0 0 0 0 -0.8029 1.0043 1.5613 C 0 0 0 0 0 0 -0.0922 1.0180 2.5427 O 0 0 0 0 0 0 0.4189 1.2829 -0.5356 N 0 0 0 0 0 0 1.6276 1.8379 -0.3941 C 0 0 0 0 0 0 1.7881 3.0481 -0.2162 O 0 0 0 0 0 0 2.7696 0.8057 -0.3364 C 0 0 0 0 0 0 3.9584 0.9253 -0.8030 N 0 0 0 0 0 0 4.1140 2.1251 -1.5735 O 0 0 0 0 0 0 2.4259 -0.4031 0.4695 C 0 0 0 0 0 0 3.0725 -0.6624 1.6563 C 0 0 0 0 0 0 2.3516 -1.9928 2.5219 S 0 0 0 0 0 0 1.2224 -2.1838 1.1935 C 0 0 0 0 0 0 1.4261 -1.3471 0.1790 N 0 0 0 0 0 0 0.2148 -3.1137 1.2151 N 0 0 0 0 0 0 -1.9628 -0.3886 -1.4381 S 0 0 0 0 0 0 -3.2684 -1.4366 -0.7405 C 0 0 0 0 0 0 -2.1342 -1.2785 3.1075 C 0 0 0 0 0 0 -2.6433 -0.4543 3.8948 O 0 0 0 0 0 0 -5.3036 -3.4429 -0.4459 O 0 0 0 0 0 0 -6.2114 -4.4061 -0.7183 C 0 0 0 0 0 0 -7.0317 -4.3766 -1.6358 O 0 0 0 0 0 0 -4.4740 -5.7562 2.1682 O 0 0 0 0 0 0 -4.9886 -7.0122 2.5711 C 0 0 0 0 0 0 -7.6345 -6.6756 -0.5952 H 0 0 0 0 0 0 -6.3226 -7.6249 0.0797 H 0 0 0 0 0 0 -7.4980 -6.8233 1.1477 H 0 0 0 0 0 0 -3.1104 -3.5615 2.0583 H 0 0 0 0 0 0 0.4167 0.2791 -0.6926 H 0 0 0 0 0 0 5.0474 2.1517 -1.7247 H 0 0 0 0 0 0 3.8744 -0.0990 2.1048 H 0 0 0 0 0 0 -0.2539 -3.0734 2.1327 H 0 0 0 0 0 0 -0.4941 -2.9024 0.5326 H 0 0 0 0 0 0 -3.3076 -2.3324 -1.3591 H 0 0 0 0 0 0 -4.2255 -0.9252 -0.8431 H 0 0 0 0 0 0 -4.4309 -7.3530 3.4434 H 0 0 0 0 0 0 -6.0347 -6.9435 2.8679 H 0 0 0 0 0 0 -4.8626 -7.7676 1.7962 H 0 0 0 0 0 0 -1.4525 -2.2970 3.3654 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 32 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 28 1 0 0 0 6 7 2 0 0 0 7 8 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 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 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 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 34 35 1 0 0 0 35 47 1 0 0 0 35 48 1 0 0 0 35 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC03914629 > 9_R_27_8_11_10 > 11_R_15_9_13_12 > 22.6582 > 7.38431e-05 > 1 > 9_R_27_8_11_10 > 11_R_15_9_13_12 $$$$ ZINC03914916 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.3674 1.9958 2.8927 C 0 0 0 0 0 0 -3.0639 2.6903 3.9028 C 0 0 0 0 0 0 -2.4388 2.9236 5.1394 C 0 0 0 0 0 0 -1.1288 2.4783 5.3711 C 0 0 0 0 0 0 -0.4323 1.7824 4.3657 C 0 0 0 0 0 0 -1.0469 1.5303 3.1169 C 0 0 0 0 0 0 -0.2835 0.7814 2.0778 C 0 0 0 0 0 0 0.8527 0.3418 2.2654 O 0 0 0 0 0 0 -0.9762 0.5963 0.9418 O 0 0 0 0 0 0 -0.3528 -0.0512 -0.1519 C 0 0 0 0 0 0 -1.3748 -0.2438 -1.2762 C 0 0 2 0 0 0 -2.3153 -0.6480 -0.8973 H 0 0 0 0 0 0 -1.0092 -0.9190 -2.6026 C 0 0 1 0 0 0 -1.5812 -1.8234 -2.8128 H 0 0 0 0 0 0 -1.5209 0.3619 -3.2629 C 0 0 0 0 0 0 -1.7421 0.7091 -4.4039 O 0 0 0 0 0 0 -1.5968 0.9873 -2.0465 N 0 0 0 0 0 0 -1.6654 2.6156 -1.5863 S 0 0 0 0 0 0 -1.9147 3.4627 -2.7617 O 0 0 0 0 0 0 -2.6090 2.7078 -0.4594 O 0 0 0 0 0 0 -0.1851 3.0730 -0.9730 O 0 0 0 0 0 0 0.4294 -1.0377 -2.7667 N 0 0 0 0 0 0 1.1614 -2.1447 -2.6373 C 0 0 0 0 0 0 0.6473 -3.2521 -2.4577 O 0 0 0 0 0 0 2.6788 -1.8994 -2.6868 C 0 0 0 0 0 0 3.3054 -0.9428 -3.2732 N 0 0 0 0 0 0 2.5189 -0.0794 -4.0637 O 0 0 0 0 0 0 3.0206 1.2574 -3.9514 C 0 0 0 0 0 0 2.3483 2.0434 -2.8161 C 0 0 0 0 0 0 1.2092 1.6819 -2.4345 O 0 0 0 0 0 0 3.4875 -2.9221 -1.9557 C 0 0 0 0 0 0 4.7362 -3.2866 -2.4174 C 0 0 0 0 0 0 5.5260 -4.4455 -1.3849 S 0 0 0 0 0 0 4.1305 -4.3736 -0.3265 C 0 0 0 0 0 0 3.1752 -3.5498 -0.7360 N 0 0 0 0 0 0 4.0533 -5.1050 0.8365 N 0 0 0 0 0 0 -0.5577 2.7380 6.5853 O 0 0 0 0 0 0 -3.0600 3.5828 6.1516 O 0 0 0 0 0 0 -2.8576 1.8330 1.9432 H 0 0 0 0 0 0 -4.0679 3.0458 3.7247 H 0 0 0 0 0 0 0.5767 1.4379 4.5408 H 0 0 0 0 0 0 0.0167 -1.0234 0.1784 H 0 0 0 0 0 0 0.5180 0.5179 -0.4725 H 0 0 0 0 0 0 0.4842 2.6599 -1.5545 H 0 0 0 0 0 0 0.9406 -0.1602 -2.9305 H 0 0 0 0 0 0 4.1064 1.2944 -3.8474 H 0 0 0 0 0 0 2.7802 1.7845 -4.8739 H 0 0 0 0 0 0 5.2289 -2.9234 -3.3067 H 0 0 0 0 0 0 4.9127 -5.4382 1.2425 H 0 0 0 0 0 0 3.3398 -4.8197 1.4898 H 0 0 0 0 0 0 0.3489 2.4714 6.6090 H 0 0 0 0 0 0 -2.4100 3.6141 6.8440 H 0 0 0 0 0 0 2.9565 3.0083 -2.3210 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 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 22 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 48 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 49 1 0 0 0 36 50 1 0 0 0 37 51 1 0 0 0 38 52 1 0 0 0 M CHG 1 53 -1 M END > ZINC03914916 > 11_S_17_10_13_12 > 13_S_22_15_11_14 > -99.6623 > 8.22329e-05 > 1 > 11_S_17_10_13_12 > 13_S_22_15_11_14 $$$$ ZINC03915301 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.9752 -6.0151 2.5011 C 0 0 0 0 0 0 4.7820 -4.6806 2.0712 O 0 0 0 0 0 0 4.2783 -3.9431 3.1521 N 0 0 0 0 0 0 3.9567 -2.7279 2.8921 C 0 0 0 0 0 0 3.4881 -1.8879 4.0492 C 0 0 0 0 0 0 3.9801 -2.0994 5.3214 C 0 0 0 0 0 0 3.2997 -1.0105 6.5016 S 0 0 0 0 0 0 2.3357 -0.3046 5.2201 C 0 0 0 0 0 0 2.5234 -0.8642 4.0318 N 0 0 0 0 0 0 1.4691 0.7400 5.4346 N 0 0 0 0 0 0 4.0336 -2.0217 1.5115 C 0 0 0 0 0 0 4.1728 -2.6094 0.4367 O 0 0 0 0 0 0 3.9281 -0.6891 1.5633 N 0 0 0 0 0 0 3.8899 0.2231 0.4314 C 0 0 1 0 0 0 4.6950 0.0996 -0.2938 H 0 0 0 0 0 0 2.4965 0.3643 -0.2056 C 0 0 1 0 0 0 2.5390 0.2225 -1.2871 H 0 0 0 0 0 0 1.2014 -0.1709 0.4180 C 0 0 0 0 0 0 -0.0272 0.6946 0.0452 C 0 0 0 0 0 0 0.2386 2.2164 0.0359 C 0 0 0 0 0 0 1.5055 2.7032 0.0945 C 0 0 0 0 0 0 2.5399 1.7769 0.1574 N 0 0 0 0 0 0 3.6785 1.6581 0.9203 C 0 0 0 0 0 0 4.1959 2.3592 1.7637 O 0 0 0 0 0 0 1.9809 4.2011 -0.0385 C 0 0 0 0 0 0 3.0799 4.3847 -0.6030 O 0 0 0 0 0 0 -0.9597 3.1532 -0.1707 C 0 0 2 0 0 0 -1.4554 3.7442 1.1619 C 0 0 0 0 0 0 -2.7836 3.1631 1.0600 C 0 0 0 0 0 0 -3.8602 3.2546 1.6575 O 0 0 0 0 0 0 -2.3841 2.4828 -0.2287 C 0 0 0 0 0 0 -3.0262 1.7012 -0.9374 O 0 0 0 0 0 0 -1.1877 4.7826 1.8102 N 0 0 0 0 0 0 5.6929 -6.0697 3.3210 H 0 0 0 0 0 0 4.0360 -6.4681 2.8227 H 0 0 0 0 0 0 5.3656 -6.6084 1.6742 H 0 0 0 0 0 0 4.7109 -2.8340 5.6241 H 0 0 0 0 0 0 1.1686 1.2577 4.6195 H 0 0 0 0 0 0 1.5988 1.3037 6.2603 H 0 0 0 0 0 0 3.7350 -0.2566 2.4593 H 0 0 0 0 0 0 1.2834 -0.1774 1.5054 H 0 0 0 0 0 0 1.0349 -1.2080 0.1259 H 0 0 0 0 0 0 -0.8325 0.4541 0.7392 H 0 0 0 0 0 0 -0.3701 0.4153 -0.9519 H 0 0 0 0 0 0 -0.2875 5.1437 1.4640 H 0 0 0 0 0 0 -0.7863 3.8597 -0.9829 H 0 0 0 0 0 0 1.1805 5.0718 0.3720 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 27 31 1 0 0 0 27 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 33 2 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 33 45 1 0 0 0 M CHG 1 47 -1 M END > ZINC03915301 > 14_S_13_23_16_15 > 16_R_22_14_18_17 > 27_R_31_28_20_46 > 66.1352 > 6.74296e-05 > 1 > 14_S_13_23_16_15 > 16_R_22_14_18_17 > 27_R_31_28_20_46 $$$$ ZINC03915301 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 4.9833 -5.9788 2.4937 C 0 0 0 0 0 0 4.7825 -4.6443 2.0671 O 0 0 0 0 0 0 4.2710 -3.9133 3.1487 N 0 0 0 0 0 0 3.9421 -2.6994 2.8912 C 0 0 0 0 0 0 3.4647 -1.8660 4.0494 C 0 0 0 0 0 0 3.9546 -2.0778 5.3223 C 0 0 0 0 0 0 3.2638 -0.9968 6.5037 S 0 0 0 0 0 0 2.2987 -0.2936 5.2216 C 0 0 0 0 0 0 2.4933 -0.8486 4.0323 N 0 0 0 0 0 0 1.4246 0.7446 5.4367 N 0 0 0 0 0 0 4.0181 -1.9888 1.5128 C 0 0 0 0 0 0 4.1641 -2.5725 0.4368 O 0 0 0 0 0 0 3.9036 -0.6571 1.5682 N 0 0 0 0 0 0 3.8625 0.2580 0.4388 C 0 0 1 0 0 0 4.6704 0.1420 -0.2845 H 0 0 0 0 0 0 2.4699 0.3919 -0.2017 C 0 0 1 0 0 0 2.5164 0.2535 -1.2834 H 0 0 0 0 0 0 1.1767 -0.1536 0.4168 C 0 0 0 0 0 0 -0.0566 0.7049 0.0431 C 0 0 0 0 0 0 0.1993 2.2283 0.0389 C 0 0 0 0 0 0 1.4627 2.7233 0.1023 C 0 0 0 0 0 0 2.5030 1.8037 0.1655 N 0 0 0 0 0 0 3.6403 1.6903 0.9312 C 0 0 0 0 0 0 4.1508 2.3923 1.7780 O 0 0 0 0 0 0 1.9286 4.2248 -0.0250 C 0 0 0 0 0 0 3.0280 4.4172 -0.5860 O 0 0 0 0 0 0 -1.0046 3.1578 -0.1684 C 0 0 2 0 0 0 -1.5079 3.7418 1.1645 C 0 0 0 0 0 0 -2.8319 3.1522 1.0573 C 0 0 0 0 0 0 -3.9108 3.2349 1.6521 O 0 0 0 0 0 0 -2.4244 2.4782 -0.2322 C 0 0 0 0 0 0 -3.0594 1.6944 -0.9450 O 0 0 0 0 0 0 -1.2489 4.7800 1.8165 N 0 0 0 0 0 0 5.6991 -6.0310 3.3154 H 0 0 0 0 0 0 4.0462 -6.4388 2.8114 H 0 0 0 0 0 0 5.3799 -6.5671 1.6661 H 0 0 0 0 0 0 4.6894 -2.8084 5.6250 H 0 0 0 0 0 0 1.1229 1.2626 4.6222 H 0 0 0 0 0 0 1.5483 1.3068 6.2644 H 0 0 0 0 0 0 3.7053 -0.2284 2.4648 H 0 0 0 0 0 0 1.2558 -0.1627 1.5044 H 0 0 0 0 0 0 1.0179 -1.1909 0.1213 H 0 0 0 0 0 0 -0.8622 0.4570 0.7342 H 0 0 0 0 0 0 -0.3948 0.4261 -0.9557 H 0 0 0 0 0 0 -0.3501 5.1480 1.4739 H 0 0 0 0 0 0 -0.8337 3.8678 -0.9781 H 0 0 0 0 0 0 1.1213 5.0890 0.3857 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 27 31 1 0 0 0 27 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 33 2 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 33 45 1 0 0 0 M CHG 1 47 -1 M END > ZINC03915301 > 14_S_13_23_16_15 > 16_R_22_14_18_17 > 27_R_31_28_20_46 > 66.1352 > 0.000110163 > 1 > 14_S_13_23_16_15 > 16_R_22_14_18_17 > 27_R_31_28_20_46 $$$$ ZINC03915306 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -10.7749 3.0552 2.0771 C 0 0 0 0 0 0 -10.7481 1.9723 0.9816 C 0 0 1 0 0 0 -10.8064 2.4619 0.0104 H 0 0 0 0 0 0 -9.4490 1.1436 1.0234 C 0 0 0 0 0 0 -8.3099 1.9740 0.7980 O 0 0 0 0 0 0 -7.1747 1.1506 0.8101 N 0 0 0 0 0 0 -6.0583 1.7312 0.5734 C 0 0 0 0 0 0 -4.8445 0.8440 0.4594 C 0 0 0 0 0 0 -4.9764 -0.4950 0.1462 C 0 0 0 0 0 0 -3.4494 -1.3318 0.0604 S 0 0 0 0 0 0 -2.6607 0.1758 0.4750 C 0 0 0 0 0 0 -3.4947 1.1893 0.6630 N 0 0 0 0 0 0 -1.2950 0.2927 0.5834 N 0 0 0 0 0 0 -5.8304 3.2500 0.3631 C 0 0 0 0 0 0 -6.5675 4.1325 0.8070 O 0 0 0 0 0 0 -4.7260 3.5525 -0.3320 N 0 0 0 0 0 0 -4.2122 4.8870 -0.6027 C 0 0 1 0 0 0 -4.9111 5.5567 -1.1049 H 0 0 0 0 0 0 -3.4838 5.5358 0.5886 C 0 0 1 0 0 0 -3.8703 6.5367 0.7889 H 0 0 0 0 0 0 -3.0694 4.7901 1.8629 C 0 0 0 0 0 0 -1.7887 5.3856 2.4977 C 0 0 0 0 0 0 -0.7058 5.8085 1.4806 C 0 0 0 0 0 0 -0.9859 5.8844 0.1533 C 0 0 0 0 0 0 -2.2828 5.5724 -0.2408 N 0 0 0 0 0 0 -2.8244 4.8049 -1.2465 C 0 0 0 0 0 0 -2.3431 4.1886 -2.1737 O 0 0 0 0 0 0 -0.0598 6.4196 -1.0070 C 0 0 0 0 0 0 -0.6295 7.0247 -1.9394 O 0 0 0 0 0 0 0.6539 6.2637 2.0278 C 0 0 2 0 0 0 1.7058 5.1422 1.9423 C 0 0 0 0 0 0 1.9377 5.0928 3.3767 C 0 0 0 0 0 0 2.7610 4.5817 4.1425 O 0 0 0 0 0 0 0.8733 6.1452 3.5827 C 0 0 0 0 0 0 0.4482 6.6382 4.6325 O 0 0 0 0 0 0 2.5571 4.8118 1.0841 N 0 0 0 0 0 0 -11.9992 1.0755 1.0862 C 0 0 0 0 0 0 -11.8492 -0.1674 1.0706 O 0 0 0 0 0 0 -10.7591 2.6037 3.0686 H 0 0 0 0 0 0 -9.9140 3.7174 1.9909 H 0 0 0 0 0 0 -11.6746 3.6663 2.0029 H 0 0 0 0 0 0 -9.3693 0.6370 1.9870 H 0 0 0 0 0 0 -9.4912 0.3669 0.2567 H 0 0 0 0 0 0 -5.8982 -1.0286 -0.0388 H 0 0 0 0 0 0 -0.9215 1.2318 0.5530 H 0 0 0 0 0 0 -0.7245 -0.4013 0.1275 H 0 0 0 0 0 0 -4.1075 2.7962 -0.5959 H 0 0 0 0 0 0 -2.8703 3.7427 1.6354 H 0 0 0 0 0 0 -3.8848 4.7865 2.5868 H 0 0 0 0 0 0 -1.3875 4.6527 3.1976 H 0 0 0 0 0 0 -2.0581 6.2688 3.0782 H 0 0 0 0 0 0 2.2742 5.2342 0.1883 H 0 0 0 0 0 0 0.9445 7.2358 1.6290 H 0 0 0 0 0 0 1.1722 6.2570 -0.8496 O 0 5 0 0 0 0 -13.1068 1.6507 1.1767 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 30 34 1 0 0 0 30 53 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 36 2 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 2 0 0 0 36 52 1 0 0 0 37 38 2 0 0 0 37 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC03915306 > 2_S_37_4_1_3 > 17_S_16_26_19_18 > 19_R_25_17_21_20 > 30_R_34_31_23_53 > 81.5988 > 0.000148685 > 1 > 2_S_37_4_1_3 > 17_S_16_26_19_18 > 19_R_25_17_21_20 > 30_R_34_31_23_53 $$$$ ZINC03915306 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -10.7514 3.0677 2.0590 C 0 0 0 0 0 0 -10.7209 1.9824 0.9660 C 0 0 1 0 0 0 -10.7743 2.4699 -0.0065 H 0 0 0 0 0 0 -9.4229 1.1524 1.0154 C 0 0 0 0 0 0 -8.2818 1.9810 0.7931 O 0 0 0 0 0 0 -7.1476 1.1563 0.8118 N 0 0 0 0 0 0 -6.0296 1.7352 0.5786 C 0 0 0 0 0 0 -4.8164 0.8464 0.4717 C 0 0 0 0 0 0 -4.9485 -0.4931 0.1606 C 0 0 0 0 0 0 -3.4221 -1.3319 0.0831 S 0 0 0 0 0 0 -2.6334 0.1756 0.4979 C 0 0 0 0 0 0 -3.4670 1.1905 0.6803 N 0 0 0 0 0 0 -1.2681 0.2912 0.6119 N 0 0 0 0 0 0 -5.7991 3.2532 0.3659 C 0 0 0 0 0 0 -6.5371 4.1375 0.8046 O 0 0 0 0 0 0 -4.6913 3.5530 -0.3251 N 0 0 0 0 0 0 -4.1749 4.8863 -0.5966 C 0 0 1 0 0 0 -4.8710 5.5557 -1.1032 H 0 0 0 0 0 0 -3.4509 5.5369 0.5963 C 0 0 1 0 0 0 -3.8371 6.5387 0.7927 H 0 0 0 0 0 0 -3.0428 4.7937 1.8740 C 0 0 0 0 0 0 -1.7641 5.3893 2.5130 C 0 0 0 0 0 0 -0.6764 5.8087 1.4995 C 0 0 0 0 0 0 -0.9507 5.8819 0.1708 C 0 0 0 0 0 0 -2.2463 5.5704 -0.2280 N 0 0 0 0 0 0 -2.7844 4.8011 -1.2343 C 0 0 0 0 0 0 -2.2999 4.1823 -2.1581 O 0 0 0 0 0 0 -0.0191 6.4134 -0.9867 C 0 0 0 0 0 0 -0.5842 7.0170 -1.9229 O 0 0 0 0 0 0 0.6814 6.2636 2.0515 C 0 0 2 0 0 0 1.7325 5.1409 1.9731 C 0 0 0 0 0 0 1.9582 5.0945 3.4085 C 0 0 0 0 0 0 2.7777 4.5843 4.1789 O 0 0 0 0 0 0 0.8940 6.1485 3.6076 C 0 0 0 0 0 0 0.4650 6.6443 4.6544 O 0 0 0 0 0 0 2.5871 4.8076 1.1193 N 0 0 0 0 0 0 -11.9734 1.0871 1.0670 C 0 0 0 0 0 0 -11.8246 -0.1559 1.0554 O 0 0 0 0 0 0 -10.7404 2.6183 3.0516 H 0 0 0 0 0 0 -9.8894 3.7288 1.9752 H 0 0 0 0 0 0 -11.6501 3.6796 1.9796 H 0 0 0 0 0 0 -9.3480 0.6479 1.9805 H 0 0 0 0 0 0 -9.4626 0.3740 0.2502 H 0 0 0 0 0 0 -5.8701 -1.0261 -0.0272 H 0 0 0 0 0 0 -0.8933 1.2298 0.5811 H 0 0 0 0 0 0 -0.6965 -0.4044 0.1598 H 0 0 0 0 0 0 -4.0725 2.7954 -0.5846 H 0 0 0 0 0 0 -2.8438 3.7456 1.6497 H 0 0 0 0 0 0 -3.8612 4.7926 2.5945 H 0 0 0 0 0 0 -1.3667 4.6575 3.2162 H 0 0 0 0 0 0 -2.0350 6.2741 3.0904 H 0 0 0 0 0 0 2.3084 5.2282 0.2212 H 0 0 0 0 0 0 0.9748 7.2346 1.6517 H 0 0 0 0 0 0 1.2120 6.2499 -0.8236 O 0 5 0 0 0 0 -13.0808 1.6638 1.1508 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 30 34 1 0 0 0 30 53 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 36 2 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 2 0 0 0 36 52 1 0 0 0 37 38 2 0 0 0 37 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC03915306 > 2_S_37_4_1_3 > 17_S_16_26_19_18 > 19_R_25_17_21_20 > 30_R_34_31_23_53 > 81.5988 > 0.000208558 > 1 > 2_S_37_4_1_3 > 17_S_16_26_19_18 > 19_R_25_17_21_20 > 30_R_34_31_23_53 $$$$ ZINC03915428 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.2405 6.9586 6.6096 C 0 0 0 0 0 0 2.7017 5.5264 6.7458 C 0 0 2 0 0 0 3.4242 4.8572 7.2156 H 0 0 0 0 0 0 1.9517 4.8028 5.6071 C 0 0 1 0 0 0 2.1860 3.7389 5.5420 H 0 0 0 0 0 0 0.6828 5.1135 6.4134 C 0 0 0 0 0 0 -0.5241 5.0804 6.2905 O 0 0 0 0 0 0 1.4259 5.5412 7.4739 N 0 0 0 0 0 0 0.9320 6.0490 9.0062 S 0 0 0 0 0 0 1.8263 5.4509 10.0082 O 0 0 0 0 0 0 0.7636 7.5091 8.9822 O 0 0 0 0 0 0 -0.5863 5.4268 9.3157 O 0 0 0 0 0 0 1.9619 5.4801 4.3215 N 0 0 0 0 0 0 3.0386 5.6994 3.5565 C 0 0 0 0 0 0 4.1975 5.4584 3.9104 O 0 0 0 0 0 0 2.6820 6.3214 2.2145 C 0 0 0 0 0 0 2.8860 5.8238 1.0554 N 0 0 0 0 0 0 3.2577 4.4684 1.0887 O 0 0 0 0 0 0 2.3556 3.7533 0.2432 C 0 0 0 0 0 0 2.0514 2.3574 0.7689 C 0 0 0 0 0 0 1.2150 2.0994 1.8990 C 0 0 0 0 0 0 1.0290 0.8211 2.3246 N 0 0 0 0 0 0 1.6421 -0.1753 1.6598 C 0 0 0 0 0 0 1.4601 -1.5055 2.0947 C 0 0 0 0 0 0 2.0815 -2.5678 1.4179 C 0 0 0 0 0 0 2.8867 -2.3049 0.3018 C 0 0 0 0 0 0 3.0819 -0.9890 -0.1465 C 0 0 0 0 0 0 2.4669 0.0900 0.5230 C 0 0 0 0 0 0 2.6609 1.3529 0.0840 N 0 0 0 0 0 0 3.4602 -3.3696 -0.3149 O 0 0 0 0 0 0 1.9255 -3.8658 1.8151 O 0 0 0 0 0 0 0.5205 3.1839 2.7051 C 0 0 0 0 0 0 0.3053 4.3251 2.2299 O 0 0 0 0 0 0 1.9348 7.5960 2.3409 C 0 0 0 0 0 0 0.6201 7.6585 1.9385 C 0 0 0 0 0 0 -0.0807 9.2294 2.1999 S 0 0 0 0 0 0 1.4629 9.7498 2.8549 C 0 0 0 0 0 0 2.4034 8.8129 2.8650 N 0 0 0 0 0 0 1.6630 11.0262 3.3296 N 0 0 0 0 0 0 2.5502 7.6086 6.0698 H 0 0 0 0 0 0 3.4251 7.4118 7.5838 H 0 0 0 0 0 0 4.1874 6.9724 6.0696 H 0 0 0 0 0 0 -1.0727 5.4815 8.5057 H 0 0 0 0 0 0 1.0836 5.3990 3.8027 H 0 0 0 0 0 0 2.8126 3.6850 -0.7444 H 0 0 0 0 0 0 1.4062 4.2654 0.0760 H 0 0 0 0 0 0 0.8329 -1.6653 2.9567 H 0 0 0 0 0 0 3.7054 -0.7939 -1.0033 H 0 0 0 0 0 0 3.1713 -4.1229 0.1884 H 0 0 0 0 0 0 1.3832 -3.9457 2.5853 H 0 0 0 0 0 0 0.0342 6.8384 1.5380 H 0 0 0 0 0 0 0.8462 11.5578 3.5852 H 0 0 0 0 0 0 2.4712 11.1567 3.9178 H 0 0 0 0 0 0 0.1971 2.9443 3.8902 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 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 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 51 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 52 1 0 0 0 39 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03915428 > 2_R_8_4_1_3 > 4_S_13_6_2_5 > -9.02887 > 7.33023e-05 > 1 > 2_R_8_4_1_3 > 4_S_13_6_2_5 $$$$ ZINC03915575 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.5515 -0.8210 -4.5330 C 0 0 0 0 0 0 -0.8551 -1.5501 -5.7008 C 0 0 0 0 0 0 -2.0440 -2.2965 -5.7616 C 0 0 0 0 0 0 -2.9291 -2.3184 -4.6733 C 0 0 0 0 0 0 -2.6285 -1.5926 -3.5056 C 0 0 0 0 0 0 -1.4347 -0.8380 -3.4233 C 0 0 0 0 0 0 -1.1428 -0.0842 -2.1702 C 0 0 0 0 0 0 -1.8957 -0.0821 -1.1944 O 0 0 0 0 0 0 0.0276 0.5723 -2.2134 O 0 0 0 0 0 0 0.4341 1.3465 -1.0993 C 0 0 0 0 0 0 1.8119 1.9237 -1.3335 C 0 0 0 0 0 0 2.0819 3.2409 -1.2940 C 0 0 0 0 0 0 3.3948 3.8562 -1.4979 C 0 0 0 0 0 0 3.5051 5.2118 -1.5889 C 0 0 0 0 0 0 4.7604 5.8158 -1.7576 N 0 0 0 0 0 0 6.0764 5.2332 -2.0146 C 0 0 1 0 0 0 6.2431 5.0276 -3.0737 H 0 0 0 0 0 0 6.7124 6.5471 -1.5591 C 0 0 1 0 0 0 7.3442 7.0246 -2.3084 H 0 0 0 0 0 0 5.2723 7.0638 -1.4528 C 0 0 0 0 0 0 4.7863 8.1076 -1.0751 O 0 0 0 0 0 0 7.2840 6.4252 -0.2253 N 0 0 0 0 0 0 7.8799 7.4410 0.4087 C 0 0 0 0 0 0 8.5811 8.2711 -0.1754 O 0 0 0 0 0 0 7.4905 7.5442 1.8955 C 0 0 0 0 0 0 8.2329 7.9083 2.8760 N 0 0 0 0 0 0 9.5998 8.0827 2.4779 O 0 0 0 0 0 0 6.0396 7.2906 2.1404 C 0 0 0 0 0 0 5.2155 8.3009 2.5807 C 0 0 0 0 0 0 3.5373 7.8292 2.5811 S 0 0 0 0 0 0 4.0327 6.2391 2.0316 C 0 0 0 0 0 0 5.3499 6.0860 1.9190 N 0 0 0 0 0 0 3.1289 5.2499 1.7384 N 0 0 0 0 0 0 6.1802 3.7054 -1.0239 S 0 0 0 0 0 0 4.6309 2.9534 -1.5915 C 0 0 0 0 0 0 2.3262 6.2432 -1.5441 C 0 0 0 0 0 0 2.1758 6.9413 -2.5678 O 0 0 0 0 0 0 -4.0746 -3.0558 -4.7814 O 0 0 0 0 0 0 -2.3864 -3.0187 -6.8596 O 0 0 0 0 0 0 0.3651 -0.2487 -4.5024 H 0 0 0 0 0 0 -0.1812 -1.5351 -6.5448 H 0 0 0 0 0 0 -3.3081 -1.6084 -2.6657 H 0 0 0 0 0 0 -0.2826 2.1502 -0.9221 H 0 0 0 0 0 0 0.4620 0.7257 -0.2027 H 0 0 0 0 0 0 2.5832 1.1999 -1.5412 H 0 0 0 0 0 0 1.2389 3.8839 -1.0830 H 0 0 0 0 0 0 6.7459 5.7996 0.3673 H 0 0 0 0 0 0 9.9858 8.4856 3.2418 H 0 0 0 0 0 0 5.4907 9.3137 2.8262 H 0 0 0 0 0 0 3.5457 4.5276 1.1744 H 0 0 0 0 0 0 2.3699 5.6492 1.1669 H 0 0 0 0 0 0 4.4965 2.0551 -0.9917 H 0 0 0 0 0 0 4.7484 2.6403 -2.6288 H 0 0 0 0 0 0 -4.6199 -2.9842 -4.0126 H 0 0 0 0 0 0 -3.2240 -3.4098 -6.6390 H 0 0 0 0 0 0 1.6500 6.2366 -0.4894 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 42 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 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 35 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 34 35 1 0 0 0 35 52 1 0 0 0 35 53 1 0 0 0 36 37 2 0 0 0 36 56 1 0 0 0 38 54 1 0 0 0 39 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03915575 > 16_R_34_15_18_17 > 18_R_22_16_20_19 > -12.8629 > 4.90351e-05 > 1 > 16_R_34_15_18_17 > 18_R_22_16_20_19 $$$$ ZINC03916019 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -5.7716 -1.7073 -2.0196 C 0 0 0 0 0 0 -4.7773 -0.7096 -1.9970 C 0 0 0 0 0 0 -4.2638 -0.2335 -0.7709 C 0 0 0 0 0 0 -4.7778 -0.7595 0.4376 C 0 0 0 0 0 0 -5.7719 -1.7576 0.4172 C 0 0 0 0 0 0 -6.2719 -2.2351 -0.8117 C 0 0 0 0 0 0 -7.3355 -3.3136 -0.8355 C 0 0 0 0 0 0 -6.7227 -4.7211 -0.8416 C 0 0 0 0 0 0 -7.7808 -5.8250 -0.9615 C 0 0 0 0 0 0 -7.1638 -7.1909 -0.9636 C 0 0 0 0 0 0 -6.7521 -7.8852 -2.0757 C 0 0 0 0 0 0 -6.2362 -9.1096 -1.6794 N 0 0 0 0 0 0 -5.8515 -9.8032 -2.2993 H 0 0 0 0 0 0 -6.2921 -9.2352 -0.3094 C 0 0 0 0 0 0 -6.8662 -8.0307 0.1718 C 0 0 0 0 0 0 -6.9860 -7.9735 1.5785 C 0 0 0 0 0 0 -6.5840 -9.0174 2.3265 N 0 0 0 0 0 0 -6.0761 -10.0779 1.7123 C 0 0 0 0 0 0 -5.8749 -10.3005 0.4223 N 0 0 0 0 0 0 -5.6879 -11.0875 2.5319 N 0 0 0 0 0 0 -7.4789 -6.9172 2.2331 N 0 0 0 0 0 0 -3.2147 0.8457 -0.7674 C 0 0 0 0 0 0 -3.1118 1.6237 -1.7173 O 0 0 0 0 0 0 -2.3908 0.8369 0.2790 N 0 0 0 0 0 0 -1.1701 1.5937 0.4911 C 0 0 1 0 0 0 -0.7432 1.8936 -0.4670 H 0 0 0 0 0 0 -1.4220 2.8463 1.3677 C 0 0 0 0 0 0 -2.2791 3.9359 0.6898 C 0 0 0 0 0 0 -2.4725 5.1505 1.5467 C 0 0 0 0 0 0 -2.1931 7.0523 2.4144 N 0 0 0 0 0 0 -3.2856 6.4970 2.9518 N 0 0 0 0 0 0 -3.4837 5.2821 2.4207 N 0 0 0 0 0 0 -0.2131 0.5717 1.1241 C 0 0 0 0 0 0 -0.7420 -0.3657 1.7755 O 0 0 0 0 0 0 -6.1442 -2.0620 -2.9686 H 0 0 0 0 0 0 -4.3975 -0.3021 -2.9232 H 0 0 0 0 0 0 -4.4095 -0.3966 1.3877 H 0 0 0 0 0 0 -6.1431 -2.1502 1.3521 H 0 0 0 0 0 0 -7.9894 -3.1889 0.0284 H 0 0 0 0 0 0 -7.9611 -3.1700 -1.7172 H 0 0 0 0 0 0 -6.0216 -4.8026 -1.6735 H 0 0 0 0 0 0 -6.1342 -4.8641 0.0658 H 0 0 0 0 0 0 -8.5002 -5.7375 -0.1465 H 0 0 0 0 0 0 -8.3557 -5.6753 -1.8764 H 0 0 0 0 0 0 -6.7836 -7.5965 -3.1183 H 0 0 0 0 0 0 -5.0399 -11.7460 2.1353 H 0 0 0 0 0 0 -5.5718 -10.8336 3.4989 H 0 0 0 0 0 0 -7.2633 -6.8679 3.2162 H 0 0 0 0 0 0 -7.4635 -6.0375 1.7403 H 0 0 0 0 0 0 -2.3809 0.0498 0.9236 H 0 0 0 0 0 0 -1.8841 2.5523 2.3104 H 0 0 0 0 0 0 -0.4590 3.2842 1.6339 H 0 0 0 0 0 0 -1.8151 4.2041 -0.2588 H 0 0 0 0 0 0 -3.2458 3.5122 0.4223 H 0 0 0 0 0 0 -1.6520 6.2130 1.5197 N 0 5 0 0 0 0 1.0085 0.6866 0.8930 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 22 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 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 33 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 32 2 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC03916019 > 25_S_24_33_27_26 > -110.305 > 0.000138967 > 1 > 25_S_24_33_27_26 $$$$ ZINC03916019 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -6.5692 -2.5805 -2.6631 C 0 0 0 0 0 0 -5.2945 -2.0382 -2.4166 C 0 0 0 0 0 0 -4.8605 -1.7966 -1.0958 C 0 0 0 0 0 0 -5.7624 -2.0170 -0.0265 C 0 0 0 0 0 0 -7.0399 -2.5596 -0.2727 C 0 0 0 0 0 0 -7.4210 -2.9039 -1.5868 C 0 0 0 0 0 0 -8.6979 -3.6878 -1.8408 C 0 0 0 0 0 0 -8.4627 -5.0612 -2.5227 C 0 0 0 0 0 0 -7.8355 -6.1802 -1.6556 C 0 0 0 0 0 0 -6.4509 -5.8762 -1.1514 C 0 0 0 0 0 0 -5.3382 -5.6829 -1.9375 C 0 0 0 0 0 0 -4.2703 -5.3150 -1.1342 N 0 0 0 0 0 0 -3.3775 -4.9961 -1.5001 H 0 0 0 0 0 0 -4.6664 -5.2517 0.1826 C 0 0 0 0 0 0 -6.0228 -5.6549 0.2114 C 0 0 0 0 0 0 -6.5874 -5.6713 1.5087 C 0 0 0 0 0 0 -5.8565 -5.3060 2.5824 N 0 0 0 0 0 0 -4.5913 -4.8876 2.4361 C 0 0 0 0 0 0 -3.9405 -4.4730 3.5612 N 0 0 0 0 0 0 -7.8590 -6.0131 1.7564 N 0 0 0 0 0 0 -3.4142 -1.4673 -0.8445 C 0 0 0 0 0 0 -2.5540 -1.7723 -1.6707 O 0 0 0 0 0 0 -3.1386 -0.8900 0.3282 N 0 0 0 0 0 0 -1.8795 -1.0716 1.0404 C 0 0 1 0 0 0 -1.0321 -1.2265 0.3702 H 0 0 0 0 0 0 -1.6452 0.1382 1.9737 C 0 0 0 0 0 0 -1.3400 1.4461 1.2232 C 0 0 0 0 0 0 -1.2643 2.6055 2.1604 C 0 0 0 0 0 0 -0.5243 4.0133 3.5368 N 0 0 0 0 0 0 -1.8379 4.2202 3.3809 N 0 0 0 0 0 0 -2.3370 3.3279 2.5150 N 0 0 0 0 0 0 -2.1308 -2.3302 1.8813 C 0 0 0 0 0 0 -2.9018 -2.2518 2.8629 O 0 0 0 0 0 0 -6.8532 -2.8148 -3.6778 H 0 0 0 0 0 0 -4.6139 -1.8740 -3.2402 H 0 0 0 0 0 0 -5.4558 -1.8422 0.9948 H 0 0 0 0 0 0 -7.6915 -2.7771 0.5600 H 0 0 0 0 0 0 -9.2457 -3.8231 -0.9081 H 0 0 0 0 0 0 -9.3336 -3.0724 -2.4786 H 0 0 0 0 0 0 -9.4319 -5.4254 -2.8647 H 0 0 0 0 0 0 -7.8730 -4.9291 -3.4298 H 0 0 0 0 0 0 -8.5076 -6.4045 -0.8302 H 0 0 0 0 0 0 -7.8013 -7.0953 -2.2483 H 0 0 0 0 0 0 -5.2376 -5.7232 -3.0160 H 0 0 0 0 0 0 -3.3278 -3.6511 3.3460 H 0 0 0 0 0 0 -4.5471 -4.2361 4.3233 H 0 0 0 0 0 0 -8.2585 -5.8195 2.6608 H 0 0 0 0 0 0 -8.4938 -6.1011 0.9791 H 0 0 0 0 0 0 -3.9101 -0.6557 0.9289 H 0 0 0 0 0 0 -2.5146 0.2984 2.6139 H 0 0 0 0 0 0 -0.8167 -0.0711 2.6518 H 0 0 0 0 0 0 -0.4101 1.3309 0.6670 H 0 0 0 0 0 0 -2.1067 1.6214 0.4693 H 0 0 0 0 0 0 -0.1346 2.9808 2.7765 N 0 5 0 0 0 0 -1.8275 -3.4558 1.4270 O 0 5 0 0 0 0 -3.9677 -4.8749 1.2654 N 0 3 0 0 0 0 -3.0039 -4.4359 1.1975 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 56 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 56 2 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 32 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 31 2 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 56 57 1 0 0 0 M CHG 3 54 -1 55 -1 56 1 M END > ZINC03916019 > 24_S_23_32_26_25 > -201.831 > 7.28247e-05 > 1 > 24_S_23_32_26_25 $$$$ ZINC03916025 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.4593 1.4327 0.7242 C 0 0 0 0 0 0 1.2156 1.9287 0.2666 O 0 0 0 0 0 0 0.0999 1.2397 0.5408 C 0 0 0 0 0 0 0.0642 0.1772 1.1672 O 0 0 0 0 0 0 -1.1380 1.9773 -0.0042 C 0 0 2 0 0 0 -0.9190 2.3786 -0.9948 H 0 0 0 0 0 0 -1.4853 3.1170 0.9724 C 0 0 0 0 0 0 -2.6010 4.0438 0.4632 C 0 0 0 0 0 0 -2.9553 5.0475 1.5029 C 0 0 0 0 0 0 -2.9049 6.7654 2.7094 N 0 0 0 0 0 0 -3.8201 5.9225 3.2050 N 0 0 0 0 0 0 -3.8618 4.8103 2.4598 N 0 0 0 0 0 0 -2.2733 1.0628 -0.0747 N 0 0 0 0 0 0 -2.4664 0.1727 -1.0518 C 0 0 0 0 0 0 -1.7525 0.1038 -2.0518 O 0 0 0 0 0 0 -3.6730 -0.7066 -0.8928 C 0 0 0 0 0 0 -4.0908 -1.1483 0.3844 C 0 0 0 0 0 0 -5.2201 -1.9800 0.5164 C 0 0 0 0 0 0 -5.9389 -2.3858 -0.6264 C 0 0 0 0 0 0 -5.5148 -1.9644 -1.9031 C 0 0 0 0 0 0 -4.3849 -1.1337 -2.0343 C 0 0 0 0 0 0 -7.1554 -3.2791 -0.4864 C 0 0 0 0 0 0 -6.8041 -4.7615 -0.6752 C 0 0 0 0 0 0 -8.0278 -5.6786 -0.5506 C 0 0 0 0 0 0 -7.6653 -7.1205 -0.7390 C 0 0 0 0 0 0 -7.8048 -7.8420 -1.9004 C 0 0 0 0 0 0 -7.3624 -9.1381 -1.6836 N 0 0 0 0 0 0 -7.3548 -9.8713 -2.3739 H 0 0 0 0 0 0 -6.9257 -9.2880 -0.3865 C 0 0 0 0 0 0 -7.1017 -8.0249 0.2346 C 0 0 0 0 0 0 -6.6938 -7.9886 1.5871 C 0 0 0 0 0 0 -6.1957 -9.0965 2.1651 N 0 0 0 0 0 0 -6.1064 -10.2041 1.4399 C 0 0 0 0 0 0 -6.4245 -10.4191 0.1723 N 0 0 0 0 0 0 -5.5976 -11.2806 2.0907 N 0 0 0 0 0 0 -6.7662 -6.8921 2.3489 N 0 0 0 0 0 0 3.2614 2.1053 0.4214 H 0 0 0 0 0 0 2.4694 1.3573 1.8124 H 0 0 0 0 0 0 2.6622 0.4466 0.3045 H 0 0 0 0 0 0 -1.7740 2.7071 1.9422 H 0 0 0 0 0 0 -0.6057 3.7342 1.1648 H 0 0 0 0 0 0 -2.2760 4.5306 -0.4562 H 0 0 0 0 0 0 -3.4785 3.4594 0.1884 H 0 0 0 0 0 0 -2.9207 1.0719 0.6967 H 0 0 0 0 0 0 -3.5442 -0.8592 1.2710 H 0 0 0 0 0 0 -5.5280 -2.3045 1.4999 H 0 0 0 0 0 0 -6.0516 -2.2764 -2.7870 H 0 0 0 0 0 0 -4.0615 -0.8152 -3.0155 H 0 0 0 0 0 0 -7.6064 -3.1198 0.4940 H 0 0 0 0 0 0 -7.9027 -2.9723 -1.2194 H 0 0 0 0 0 0 -6.3456 -4.9016 -1.6551 H 0 0 0 0 0 0 -6.0491 -5.0500 0.0572 H 0 0 0 0 0 0 -8.4990 -5.5365 0.4229 H 0 0 0 0 0 0 -8.7779 -5.3825 -1.2856 H 0 0 0 0 0 0 -8.1842 -7.5305 -2.8650 H 0 0 0 0 0 0 -5.2766 -12.0439 1.5202 H 0 0 0 0 0 0 -5.1287 -11.0945 2.9615 H 0 0 0 0 0 0 -6.2729 -6.8951 3.2276 H 0 0 0 0 0 0 -6.8961 -5.9999 1.8992 H 0 0 0 0 0 0 -2.3274 6.2233 1.6291 N 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 13 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 12 2 0 0 0 9 60 1 0 0 0 10 11 2 0 0 0 10 60 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC03916025 > 5_S_13_3_7_6 > -148.905 > 6.39486e-05 > 1 > 5_S_13_3_7_6 $$$$ ZINC03916025 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.0919 2.4004 -0.5384 C 0 0 0 0 0 0 0.1520 1.7336 0.2856 O 0 0 0 0 0 0 -0.5452 0.7090 -0.2216 C 0 0 0 0 0 0 -0.4490 0.2885 -1.3764 O 0 0 0 0 0 0 -1.4877 0.1137 0.8309 C 0 0 2 0 0 0 -2.0431 0.9470 1.2640 H 0 0 0 0 0 0 -0.7293 -0.6014 1.9752 C 0 0 0 0 0 0 -1.5960 -0.9080 3.2150 C 0 0 0 0 0 0 -1.9845 -2.3464 3.3706 C 0 0 0 0 0 0 -2.6684 -4.1191 4.2832 N 0 0 0 0 0 0 -2.3470 -4.3877 3.0187 N 0 0 0 0 0 0 -2.0723 -3.2465 2.3805 N 0 0 0 0 0 0 -2.4442 -0.7595 0.1609 N 0 0 0 0 0 0 -3.7474 -0.8527 0.4271 C 0 0 0 0 0 0 -4.2952 -0.3204 1.3959 O 0 0 0 0 0 0 -4.5604 -1.5939 -0.5906 C 0 0 0 0 0 0 -4.1032 -2.8083 -1.1486 C 0 0 0 0 0 0 -4.9062 -3.5131 -2.0689 C 0 0 0 0 0 0 -6.1833 -3.0256 -2.4242 C 0 0 0 0 0 0 -6.6242 -1.7967 -1.8907 C 0 0 0 0 0 0 -5.8227 -1.0924 -0.9718 C 0 0 0 0 0 0 -7.0845 -3.8023 -3.3755 C 0 0 0 0 0 0 -7.3081 -5.2949 -3.0347 C 0 0 0 0 0 0 -7.9479 -5.6052 -1.6621 C 0 0 0 0 0 0 -6.9438 -5.5990 -0.5467 C 0 0 0 0 0 0 -5.9344 -6.5212 -0.3960 C 0 0 0 0 0 0 -5.1169 -6.1304 0.6511 N 0 0 0 0 0 0 -4.2709 -6.6229 0.9168 H 0 0 0 0 0 0 -5.5924 -4.9635 1.2091 C 0 0 0 0 0 0 -6.7742 -4.6299 0.5116 C 0 0 0 0 0 0 -7.4076 -3.4572 0.9907 C 0 0 0 0 0 0 -6.8528 -2.7381 1.9906 N 0 0 0 0 0 0 -5.6940 -3.1186 2.5462 C 0 0 0 0 0 0 -5.1608 -2.3129 3.5117 N 0 0 0 0 0 0 -8.5599 -2.9874 0.4954 N 0 0 0 0 0 0 1.5729 3.2033 0.0200 H 0 0 0 0 0 0 1.8658 1.7120 -0.8806 H 0 0 0 0 0 0 0.6038 2.8363 -1.4112 H 0 0 0 0 0 0 -0.2083 -1.4908 1.6173 H 0 0 0 0 0 0 0.0661 0.0648 2.3112 H 0 0 0 0 0 0 -1.0170 -0.6100 4.0899 H 0 0 0 0 0 0 -2.4642 -0.2517 3.2416 H 0 0 0 0 0 0 -2.1031 -1.2065 -0.6783 H 0 0 0 0 0 0 -3.1496 -3.2235 -0.8497 H 0 0 0 0 0 0 -4.5504 -4.4526 -2.4667 H 0 0 0 0 0 0 -7.5883 -1.3948 -2.1668 H 0 0 0 0 0 0 -6.1794 -0.1626 -0.5510 H 0 0 0 0 0 0 -8.0534 -3.3057 -3.4364 H 0 0 0 0 0 0 -6.6505 -3.7257 -4.3732 H 0 0 0 0 0 0 -7.9719 -5.6921 -3.8035 H 0 0 0 0 0 0 -6.3783 -5.8530 -3.1487 H 0 0 0 0 0 0 -8.7707 -4.9190 -1.4679 H 0 0 0 0 0 0 -8.4056 -6.5943 -1.7108 H 0 0 0 0 0 0 -5.7108 -7.4024 -0.9875 H 0 0 0 0 0 0 -4.2081 -2.5607 3.8184 H 0 0 0 0 0 0 -5.2704 -1.3267 3.3361 H 0 0 0 0 0 0 -8.7918 -2.0292 0.7009 H 0 0 0 0 0 0 -8.8132 -3.3180 -0.4219 H 0 0 0 0 0 0 -2.4851 -2.8164 4.5202 N 0 5 0 0 0 0 -5.0702 -4.2373 2.2061 N 0 3 0 0 0 0 -4.1318 -4.4569 2.5986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 13 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 12 2 0 0 0 9 59 1 0 0 0 10 11 2 0 0 0 10 59 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 60 2 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 60 61 1 0 0 0 M CHG 2 59 -1 60 1 M END > ZINC03916025 > 5_S_13_3_7_6 > -196.247 > 9.91148e-05 > 1 > 5_S_13_3_7_6 $$$$ ZINC03917376 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 5.5390 1.6533 -9.3390 C 0 0 0 0 0 0 5.4914 0.2762 -10.0293 C 0 0 1 0 0 0 4.6273 0.2863 -10.6948 H 0 0 0 0 0 0 6.7377 -0.0743 -10.8758 C 0 0 2 0 0 0 6.4963 -0.9390 -11.4970 H 0 0 0 0 0 0 7.9260 -0.4254 -9.9755 C 0 0 0 0 0 0 7.5059 -1.5420 -9.0155 C 0 0 0 0 0 0 6.2943 -1.0688 -8.1981 C 0 0 1 0 0 0 6.5472 -0.1968 -7.5936 H 0 0 0 0 0 0 5.2496 -0.7648 -9.0802 O 0 0 0 0 0 0 5.9512 -2.1177 -7.3579 O 0 0 0 0 0 0 4.8865 -1.8425 -6.4443 C 0 0 2 0 0 0 4.0850 -1.3017 -6.9513 H 0 0 0 0 0 0 5.4324 -1.0003 -5.2499 C 0 0 0 0 0 0 5.1110 -1.7029 -3.9096 C 0 0 1 0 0 0 5.4551 -1.1150 -3.0587 H 0 0 0 0 0 0 3.6132 -1.9782 -3.8617 C 0 0 0 0 0 0 3.1621 -2.7732 -4.9203 C 0 0 0 0 0 0 1.7921 -3.1101 -5.0196 C 0 0 0 0 0 0 0.8722 -2.6233 -4.0411 C 0 0 0 0 0 0 1.3387 -1.7940 -2.9740 C 0 0 0 0 0 0 2.7256 -1.4696 -2.8959 C 0 0 0 0 0 0 3.2349 -0.6579 -1.9188 O 0 0 0 0 0 0 0.3682 -1.2597 -1.9528 C 0 0 0 0 0 0 0.7239 -0.4380 -1.0987 O 0 0 0 0 0 0 -1.0545 -1.6763 -2.0541 C 0 0 0 0 0 0 -1.4894 -2.4323 -3.0887 C 0 0 0 0 0 0 -0.5885 -2.9598 -4.1282 C 0 0 0 0 0 0 -1.0641 -3.6267 -5.0567 O 0 0 0 0 0 0 -2.7731 -2.8071 -3.2299 O 0 0 0 0 0 0 -1.9079 -1.3370 -0.9224 C 0 0 0 0 0 0 -2.4185 -2.2432 -0.0613 C 0 0 0 0 0 0 -2.2341 -3.7579 -0.1066 C 0 0 0 0 0 0 -0.7847 -4.2316 -0.0170 C 0 0 0 0 0 0 -0.3126 -4.4109 1.1235 O 0 0 0 0 0 0 1.3735 -3.8903 -6.0666 O 0 0 0 0 0 0 4.2957 -3.1682 -5.8807 C 0 0 2 0 0 0 5.4163 -3.8366 -5.0271 C 0 0 1 0 0 0 6.2855 -4.0257 -5.6580 H 0 0 0 0 0 0 5.8274 -2.9486 -3.9633 O 0 0 0 0 0 0 4.9994 -5.1697 -4.3846 C 0 0 0 0 0 0 3.8760 -3.9962 -6.9426 O 0 0 0 0 0 0 7.0928 0.9940 -11.7291 O 0 0 0 0 0 0 6.4147 1.7751 -8.7041 H 0 0 0 0 0 0 5.5655 2.4528 -10.0795 H 0 0 0 0 0 0 4.6521 1.8067 -8.7247 H 0 0 0 0 0 0 8.7762 -0.7540 -10.5729 H 0 0 0 0 0 0 8.2554 0.4479 -9.4116 H 0 0 0 0 0 0 8.3156 -1.7959 -8.3308 H 0 0 0 0 0 0 7.2318 -2.4493 -9.5558 H 0 0 0 0 0 0 4.9842 -0.0067 -5.2649 H 0 0 0 0 0 0 6.5109 -0.8628 -5.3227 H 0 0 0 0 0 0 2.5641 -0.4683 -1.2648 H 0 0 0 0 0 0 -2.7571 -3.4808 -3.8980 H 0 0 0 0 0 0 -2.1288 -0.2943 -0.7553 H 0 0 0 0 0 0 -3.0220 -1.8900 0.7598 H 0 0 0 0 0 0 -2.6894 -4.1681 -1.0056 H 0 0 0 0 0 0 -2.7763 -4.1953 0.7310 H 0 0 0 0 0 0 0.4441 -4.0995 -5.9750 H 0 0 0 0 0 0 4.6940 -5.8902 -5.1431 H 0 0 0 0 0 0 5.8265 -5.6038 -3.8243 H 0 0 0 0 0 0 4.1661 -5.0391 -3.6937 H 0 0 0 0 0 0 2.9334 -4.0937 -6.8061 H 0 0 0 0 0 0 7.7531 0.6889 -12.3318 H 0 0 0 0 0 0 -0.1711 -4.3731 -1.1001 O 0 5 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 43 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 40 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 37 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 28 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 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 42 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 41 60 1 0 0 0 41 61 1 0 0 0 41 62 1 0 0 0 42 63 1 0 0 0 43 64 1 0 0 0 M CHG 1 65 -1 M END > ZINC03917376 > 2_S_10_4_1_3 > 4_S_43_2_6_5 > 8_S_11_10_7_9 > 12_R_11_37_14_13 > 15_S_40_17_14_16 > 37_S_42_12_38_18 > 38_S_40_37_41_39 > 38.5795 > 7.02981e-05 > 1 > 2_S_10_4_1_3 > 4_S_43_2_6_5 > 8_S_11_10_7_9 > 12_R_11_37_14_13 > 15_S_40_17_14_16 > 37_S_42_12_38_18 > 38_S_40_37_41_39 $$$$ ZINC03917376 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 5.7259 1.7890 -8.9861 C 0 0 0 0 0 0 5.7405 0.4840 -9.8057 C 0 0 1 0 0 0 4.9546 0.5741 -10.5566 H 0 0 0 0 0 0 7.0685 0.1892 -10.5423 C 0 0 2 0 0 0 6.8883 -0.6090 -11.2649 H 0 0 0 0 0 0 8.1476 -0.2682 -9.5563 C 0 0 0 0 0 0 7.6142 -1.4613 -8.7580 C 0 0 0 0 0 0 6.3252 -1.0418 -8.0352 C 0 0 1 0 0 0 6.5196 -0.2351 -7.3269 H 0 0 0 0 0 0 5.3862 -0.6369 -8.9925 O 0 0 0 0 0 0 5.8797 -2.1570 -7.3413 O 0 0 0 0 0 0 4.7428 -1.9324 -6.5045 C 0 0 2 0 0 0 4.0128 -1.3053 -7.0200 H 0 0 0 0 0 0 5.2033 -1.2463 -5.1807 C 0 0 0 0 0 0 4.7193 -2.0625 -3.9589 C 0 0 1 0 0 0 4.9914 -1.5795 -3.0201 H 0 0 0 0 0 0 3.2167 -2.2642 -4.0910 C 0 0 0 0 0 0 2.8451 -2.9432 -5.2612 C 0 0 0 0 0 0 1.4837 -3.2528 -5.5083 C 0 0 0 0 0 0 0.4923 -2.8239 -4.5795 C 0 0 0 0 0 0 0.8883 -2.0418 -3.4510 C 0 0 0 0 0 0 2.2557 -1.8071 -3.1705 C 0 0 0 0 0 0 2.6602 -1.2051 -2.0112 O 0 0 0 0 0 0 -0.1836 -1.4662 -2.5972 C 0 0 0 0 0 0 -0.3419 -0.2662 -2.3642 O 0 0 0 0 0 0 -1.2238 -2.5184 -2.2272 C 0 0 2 0 0 0 -1.9130 -2.9252 -3.5351 C 0 0 0 0 0 0 -0.9632 -3.1935 -4.7451 C 0 0 0 0 0 0 -1.4137 -3.7124 -5.7729 O 0 0 0 0 0 0 -3.1372 -3.0716 -3.6265 O 0 0 0 0 0 0 -2.1555 -2.0368 -1.1242 C 0 0 0 0 0 0 -1.9628 -2.2894 0.1851 C 0 0 0 0 0 0 -0.8215 -3.1078 0.7745 C 0 0 0 0 0 0 0.4983 -2.3447 0.8697 C 0 0 0 0 0 0 0.7463 -1.7681 1.9456 O 0 0 0 0 0 0 1.1403 -3.9570 -6.6339 O 0 0 0 0 0 0 4.0557 -3.2830 -6.1453 C 0 0 2 0 0 0 5.0649 -4.0817 -5.2659 C 0 0 1 0 0 0 5.9903 -4.2300 -5.8238 H 0 0 0 0 0 0 5.3837 -3.3343 -4.0715 O 0 0 0 0 0 0 4.5526 -5.4623 -4.8248 C 0 0 0 0 0 0 3.7133 -3.9803 -7.3233 O 0 0 0 0 0 0 7.5247 1.3246 -11.2480 O 0 0 0 0 0 0 6.5279 1.8335 -8.2515 H 0 0 0 0 0 0 5.8409 2.6540 -9.6395 H 0 0 0 0 0 0 4.7788 1.9021 -8.4589 H 0 0 0 0 0 0 9.0552 -0.5561 -10.0866 H 0 0 0 0 0 0 8.4214 0.5418 -8.8794 H 0 0 0 0 0 0 8.3415 -1.7938 -8.0169 H 0 0 0 0 0 0 7.3922 -2.3084 -9.4086 H 0 0 0 0 0 0 4.8021 -0.2338 -5.1315 H 0 0 0 0 0 0 6.2886 -1.1590 -5.1360 H 0 0 0 0 0 0 2.1642 -1.5267 -1.2292 H 0 0 0 0 0 0 -0.6741 -3.3857 -1.8657 H 0 0 0 0 0 0 -2.9959 -1.4322 -1.4323 H 0 0 0 0 0 0 -2.6449 -1.8701 0.9091 H 0 0 0 0 0 0 -0.6597 -4.0164 0.1972 H 0 0 0 0 0 0 -1.1057 -3.4349 1.7745 H 0 0 0 0 0 0 0.1953 -4.0798 -6.7093 H 0 0 0 0 0 0 4.3122 -6.0834 -5.6874 H 0 0 0 0 0 0 5.3083 -5.9827 -4.2376 H 0 0 0 0 0 0 3.6568 -5.3783 -4.2099 H 0 0 0 0 0 0 2.7624 -4.0702 -7.2799 H 0 0 0 0 0 0 8.2548 1.0680 -11.7895 H 0 0 0 0 0 0 1.2319 -2.3434 -0.1473 O 0 5 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 43 1 0 0 0 6 7 1 0 0 0 6 47 1 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 40 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 37 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 28 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 53 1 0 0 0 24 26 1 0 0 0 24 25 2 0 0 0 26 54 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 30 2 0 0 0 28 29 2 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 65 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 42 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 41 60 1 0 0 0 41 61 1 0 0 0 41 62 1 0 0 0 42 63 1 0 0 0 43 64 1 0 0 0 M CHG 1 65 -1 M END > ZINC03917376 > 2_S_10_4_1_3 > 4_S_43_2_6_5 > 8_S_11_10_7_9 > 12_R_11_37_14_13 > 15_S_40_17_14_16 > 26_R_27_24_31_54 > 37_S_42_12_38_18 > 38_S_40_37_41_39 > 42.3617 > 6.83875e-05 > 1 > 2_S_10_4_1_3 > 4_S_43_2_6_5 > 8_S_11_10_7_9 > 12_R_11_37_14_13 > 15_S_40_17_14_16 > 26_R_27_24_31_54 > 37_S_42_12_38_18 > 38_S_40_37_41_39 $$$$ ZINC03917416 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 8.5871 1.8641 0.2228 C 0 0 0 0 0 0 7.6648 1.6365 1.4202 C 0 0 0 0 0 0 6.3276 1.7116 0.9621 O 0 0 0 0 0 0 5.4745 1.5059 2.0565 N 0 0 0 0 0 0 4.2311 1.6555 1.7929 C 0 0 0 0 0 0 3.2420 1.4038 2.8906 C 0 0 0 0 0 0 3.4493 1.9213 4.1516 C 0 0 0 0 0 0 2.1767 1.5068 5.2687 S 0 0 0 0 0 0 1.4118 0.5983 3.9802 C 0 0 0 0 0 0 2.0737 0.6193 2.8316 N 0 0 0 0 0 0 0.2331 -0.0935 4.1571 N 0 0 0 0 0 0 3.6295 2.1564 0.4669 C 0 0 0 0 0 0 4.1398 3.0378 -0.2260 O 0 0 0 0 0 0 2.4450 1.6130 0.1669 N 0 0 0 0 0 0 1.4324 2.2707 -0.6461 C 0 0 1 0 0 0 1.7871 2.7401 -1.5648 H 0 0 0 0 0 0 0.1946 1.3822 -0.8303 C 0 0 2 0 0 0 -0.1174 1.2828 -1.8715 H 0 0 0 0 0 0 -0.5739 2.3739 -0.0900 N 0 0 0 0 0 0 0.5270 3.1335 0.2379 C 0 0 0 0 0 0 0.6923 4.0042 1.0658 O 0 0 0 0 0 0 -1.8616 2.3445 0.4317 C 0 0 0 0 0 0 -2.4149 1.1485 0.7548 C 0 0 0 0 0 0 -1.7649 -0.2026 0.4477 C 0 0 0 0 0 0 0.0205 -0.1950 0.0950 S 0 0 0 0 0 0 -3.7836 1.0311 1.4097 C 0 0 0 0 0 0 -3.7840 1.6173 2.7686 N 0 3 0 0 0 0 -2.7022 1.8263 3.5900 C 0 0 0 0 0 0 -3.1938 2.5101 4.7001 C 0 0 0 0 0 0 -4.5525 2.7203 4.5255 C 0 0 0 0 0 0 -4.9131 2.1530 3.3400 N 0 0 0 0 0 0 -6.2398 2.1123 2.6990 C 0 0 0 0 0 0 -6.8952 0.7262 2.7890 C 0 0 0 0 0 0 -8.2208 0.8140 2.3149 O 0 0 0 0 0 0 -5.3908 3.3425 5.3692 N 0 0 0 0 0 0 -2.5311 3.7718 0.4992 C 0 0 0 0 0 0 -2.2089 4.5657 -0.4043 O 0 0 0 0 0 0 8.4027 2.8401 -0.2269 H 0 0 0 0 0 0 9.6347 1.8216 0.5198 H 0 0 0 0 0 0 8.4217 1.1077 -0.5443 H 0 0 0 0 0 0 7.8497 2.3958 2.1823 H 0 0 0 0 0 0 7.8631 0.6596 1.8652 H 0 0 0 0 0 0 4.2759 2.5384 4.4728 H 0 0 0 0 0 0 0.1210 -0.8184 3.4615 H 0 0 0 0 0 0 0.1081 -0.4338 5.0994 H 0 0 0 0 0 0 2.0829 0.9156 0.8081 H 0 0 0 0 0 0 -2.2788 -0.6283 -0.4147 H 0 0 0 0 0 0 -1.9243 -0.8866 1.2811 H 0 0 0 0 0 0 -4.4892 1.5554 0.7678 H 0 0 0 0 0 0 -4.1034 -0.0080 1.4805 H 0 0 0 0 0 0 -1.6964 1.5394 3.3097 H 0 0 0 0 0 0 -2.5919 2.8564 5.5260 H 0 0 0 0 0 0 -6.8696 2.8429 3.2061 H 0 0 0 0 0 0 -6.1625 2.4753 1.6746 H 0 0 0 0 0 0 -6.3513 -0.0099 2.1973 H 0 0 0 0 0 0 -6.9110 0.3737 3.8216 H 0 0 0 0 0 0 -8.6238 -0.0432 2.3203 H 0 0 0 0 0 0 -4.9999 3.9697 6.0581 H 0 0 0 0 0 0 -6.2785 3.6573 5.0000 H 0 0 0 0 0 0 -3.3770 3.9449 1.4051 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 M CHG 2 27 1 60 -1 M END > ZINC03917416 > 15_R_14_17_20_16 > 17_R_25_19_15_18 > -32.6163 > 5.91648e-05 > 1 > 15_R_14_17_20_16 > 17_R_25_19_15_18 $$$$ ZINC03917481 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -2.4312 1.7719 -4.9510 C 0 0 0 0 0 0 -2.3413 2.6831 -3.7025 C 0 0 0 0 0 0 -3.5109 3.6957 -3.6668 C 0 0 0 0 0 0 -0.9928 3.4483 -3.8275 C 0 0 0 0 0 0 0.0656 2.7852 -3.7566 O 0 0 0 0 0 0 -2.3677 1.8934 -2.4878 O 0 0 0 0 0 0 -3.5203 1.0654 -2.4833 N 0 0 0 0 0 0 -3.7545 0.3497 -1.4445 C 0 0 0 0 0 0 -4.9348 -0.5521 -1.4905 C 0 0 0 0 0 0 -4.9668 -1.6328 -2.3072 N 0 0 0 0 0 0 -6.1214 -2.2618 -2.1843 C 0 0 0 0 0 0 -7.2034 -1.5002 -1.0656 S 0 0 0 0 0 0 -6.0540 -0.2991 -0.7691 N 0 0 0 0 0 0 -6.3679 -3.3704 -2.8853 N 0 0 0 0 0 0 -3.0017 0.2572 -0.1115 C 0 0 0 0 0 0 -3.2962 -0.5547 0.7710 O 0 0 0 0 0 0 -2.0102 1.1337 0.0471 N 0 0 0 0 0 0 -1.1811 1.2226 1.2482 C 0 0 1 0 0 0 -1.7032 1.0336 2.1868 H 0 0 0 0 0 0 0.1416 0.4509 1.1258 C 0 0 2 0 0 0 0.3587 -0.1355 2.0203 H 0 0 0 0 0 0 0.8323 1.7371 1.1282 N 0 0 0 0 0 0 -0.3174 2.4797 1.2442 C 0 0 0 0 0 0 -0.5188 3.6737 1.1672 O 0 0 0 0 0 0 2.0398 2.1494 0.5890 C 0 0 0 0 0 0 2.2552 1.8020 -0.7024 C 0 0 0 0 0 0 1.2790 0.8735 -1.4306 C 0 0 0 0 0 0 0.6434 -0.4789 -0.3847 S 0 0 0 0 0 0 3.2877 2.4689 -1.5991 C 0 0 0 0 0 0 2.7026 3.6937 -2.1899 N 0 3 0 0 0 0 1.9675 4.6554 -1.5384 C 0 0 0 0 0 0 1.5214 5.5296 -2.5228 C 0 0 0 0 0 0 1.9866 5.0886 -3.7478 C 0 0 0 0 0 0 2.7630 3.9906 -3.5308 N 0 0 0 0 0 0 3.5059 3.1832 -4.5110 C 0 0 0 0 0 0 2.6446 2.0680 -5.1180 C 0 0 0 0 0 0 3.4214 1.3172 -6.0302 O 0 0 0 0 0 0 1.6734 5.5919 -4.9485 N 0 0 0 0 0 0 2.8493 3.1030 1.5337 C 0 0 0 0 0 0 2.6099 3.0064 2.7550 O 0 0 0 0 0 0 -3.4116 1.3110 -5.0607 H 0 0 0 0 0 0 -2.2400 2.3387 -5.8626 H 0 0 0 0 0 0 -1.6880 0.9760 -4.8971 H 0 0 0 0 0 0 -3.4397 4.3300 -2.7832 H 0 0 0 0 0 0 -3.4941 4.3481 -4.5402 H 0 0 0 0 0 0 -4.4825 3.2053 -3.6512 H 0 0 0 0 0 0 -7.1198 -3.9785 -2.6009 H 0 0 0 0 0 0 -5.5866 -3.8108 -3.3478 H 0 0 0 0 0 0 -1.7967 1.7366 -0.7459 H 0 0 0 0 0 0 1.7415 0.4248 -2.3076 H 0 0 0 0 0 0 0.4299 1.4596 -1.7733 H 0 0 0 0 0 0 4.1916 2.7444 -1.0585 H 0 0 0 0 0 0 3.5905 1.7569 -2.3617 H 0 0 0 0 0 0 1.7723 4.6249 -0.4759 H 0 0 0 0 0 0 0.8391 6.3496 -2.3666 H 0 0 0 0 0 0 3.8376 3.8597 -5.2988 H 0 0 0 0 0 0 4.4159 2.8004 -4.0516 H 0 0 0 0 0 0 2.2535 1.4070 -4.3451 H 0 0 0 0 0 0 1.7833 2.4878 -5.6404 H 0 0 0 0 0 0 2.8730 0.6238 -6.3699 H 0 0 0 0 0 0 0.6552 5.7044 -4.9070 H 0 0 0 0 0 0 1.8500 4.9305 -5.6863 H 0 0 0 0 0 0 -0.9865 4.6790 -4.0693 O 0 5 0 0 0 0 3.6120 3.9143 0.9655 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 2 0 0 0 4 63 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 28 1 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 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 39 40 2 0 0 0 39 64 1 0 0 0 M CHG 3 30 1 63 -1 64 -1 M END > ZINC03917481 > 18_R_17_20_23_19 > 20_R_28_22_18_21 > -55.232 > 6.97741e-05 > 1 > 18_R_17_20_23_19 > 20_R_28_22_18_21 $$$$ ZINC03917531 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.5016 0.4770 5.5455 C 0 0 0 0 0 0 -2.2384 0.3911 4.2528 C 0 0 0 0 0 0 -2.4902 -0.7002 3.4681 C 0 0 0 0 0 0 -3.1885 -0.3312 2.2764 C 0 0 0 0 0 0 -3.4966 0.9406 2.1417 N 0 0 0 0 0 0 -2.9057 1.7860 3.4671 S 0 0 0 0 0 0 -3.5281 -1.2678 1.2916 N 0 0 0 0 0 0 -3.8805 -0.9962 -0.3719 S 0 0 0 0 0 0 -5.0810 -0.1498 -0.4258 O 0 0 0 0 0 0 -3.8479 -2.3154 -1.0199 O 0 0 0 0 0 0 -2.5258 -0.0621 -0.8500 N 0 0 0 0 0 0 -1.1899 -0.4612 -0.7924 C 0 0 0 0 0 0 -0.8771 -1.6483 -0.7096 O 0 0 0 0 0 0 -0.2580 0.5088 -0.7720 N 0 0 0 0 0 0 1.1801 0.4233 -0.5408 C 0 0 0 0 0 0 1.1783 1.9581 -0.4417 C 0 0 1 0 0 0 1.7505 2.4272 -1.2429 H 0 0 0 0 0 0 -0.3338 1.8502 -0.7164 C 0 0 0 0 0 0 -1.2970 2.5804 -0.8274 O 0 0 0 0 0 0 1.5318 2.4753 0.8830 N 0 0 0 0 0 0 1.0207 2.1690 2.0899 C 0 0 0 0 0 0 0.1680 1.2917 2.2647 O 0 0 0 0 0 0 1.5804 3.0068 3.2437 C 0 0 0 0 0 0 1.8365 4.2642 3.2353 N 0 0 0 0 0 0 1.4689 4.9438 2.0565 O 0 0 0 0 0 0 2.4738 5.9152 1.7393 C 0 0 0 0 0 0 3.6719 5.3207 0.9805 C 0 0 0 0 0 0 3.5988 4.1186 0.6306 O 0 0 0 0 0 0 1.7898 2.2417 4.5154 C 0 0 0 0 0 0 1.8425 2.9020 5.7278 C 0 0 0 0 0 0 2.1130 1.8328 7.0752 S 0 0 0 0 0 0 2.1706 0.5029 5.9372 C 0 0 0 0 0 0 1.9978 0.8579 4.6720 N 0 0 0 0 0 0 2.3708 -0.7981 6.3375 N 0 0 0 0 0 0 -1.0073 1.4436 5.6453 H 0 0 0 0 0 0 -2.1791 0.3523 6.3895 H 0 0 0 0 0 0 -0.7322 -0.2933 5.6058 H 0 0 0 0 0 0 -2.1742 -1.7079 3.6867 H 0 0 0 0 0 0 -3.2265 -2.2103 1.4654 H 0 0 0 0 0 0 -2.7537 0.9295 -0.8263 H 0 0 0 0 0 0 1.4552 -0.1052 0.3739 H 0 0 0 0 0 0 1.7408 0.0426 -1.3956 H 0 0 0 0 0 0 2.2720 3.2037 0.8785 H 0 0 0 0 0 0 2.0268 6.6586 1.0806 H 0 0 0 0 0 0 2.8223 6.4510 2.6231 H 0 0 0 0 0 0 1.7419 3.9652 5.8882 H 0 0 0 0 0 0 2.8406 -0.9410 7.2172 H 0 0 0 0 0 0 2.6331 -1.4355 5.6006 H 0 0 0 0 0 0 4.6389 6.0785 0.7578 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 47 1 0 0 0 34 48 1 0 0 0 M CHG 1 49 -1 M END > ZINC03917531 > 16_S_20_18_15_17 > -36.0779 > 7.45955e-05 > 1 > 16_S_20_18_15_17 $$$$ ZINC03917532 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.6746 1.1036 0.4731 C 0 0 0 0 0 0 -1.6627 2.1688 1.5228 C 0 0 0 0 0 0 -0.8907 2.1283 2.7276 C 0 0 0 0 0 0 -1.0983 3.2352 3.5030 C 0 0 0 0 0 0 -2.2357 4.2576 2.6837 S 0 0 0 0 0 0 -2.4091 3.2399 1.3582 N 0 0 0 0 0 0 -0.5428 3.5419 4.7395 N 0 0 0 0 0 0 -1.1466 4.7062 5.8577 S 0 0 0 0 0 0 -0.3377 4.5518 7.0742 O 0 0 0 0 0 0 -1.2257 5.9861 5.1410 O 0 0 0 0 0 0 -2.7331 4.1223 6.1292 N 0 0 0 0 0 0 -3.0965 2.8598 6.5996 C 0 0 0 0 0 0 -2.2504 2.0180 6.9012 O 0 0 0 0 0 0 -4.4118 2.5886 6.6771 N 0 0 0 0 0 0 -5.1069 1.3565 7.0150 C 0 0 0 0 0 0 -6.4201 2.1493 6.8571 C 0 0 1 0 0 0 -6.9046 2.3916 7.8036 H 0 0 0 0 0 0 -5.5119 3.2656 6.3070 C 0 0 0 0 0 0 -5.5969 4.3442 5.7585 O 0 0 0 0 0 0 -7.3319 1.6359 5.8422 N 0 0 0 0 0 0 -7.7397 0.3715 5.6550 C 0 0 0 0 0 0 -7.3265 -0.5599 6.3543 O 0 0 0 0 0 0 -8.7800 0.1648 4.5291 C 0 0 0 0 0 0 -9.4016 1.0380 3.8211 N 0 0 0 0 0 0 -9.0355 2.3722 4.0707 O 0 0 0 0 0 0 -10.1722 3.2162 4.3210 C 0 0 0 0 0 0 -10.7725 3.6160 2.9597 C 0 0 0 0 0 0 -11.2337 2.5588 5.2364 C 0 0 0 0 0 0 -9.6611 4.4641 5.0816 C 0 0 0 0 0 0 -8.7291 4.2636 5.8955 O 0 0 0 0 0 0 -9.1445 -1.2628 4.3092 C 0 0 0 0 0 0 -10.4682 -1.6498 4.3115 C 0 0 0 0 0 0 -10.6681 -3.3529 4.0083 S 0 0 0 0 0 0 -8.9256 -3.4753 3.8482 C 0 0 0 0 0 0 -8.2783 -2.3284 4.0058 N 0 0 0 0 0 0 -8.2961 -4.6689 3.5784 N 0 0 0 0 0 0 -1.0115 0.2780 0.7301 H 0 0 0 0 0 0 -1.3541 1.4996 -0.4905 H 0 0 0 0 0 0 -2.6770 0.6943 0.3446 H 0 0 0 0 0 0 -0.2416 1.3025 2.9740 H 0 0 0 0 0 0 0.0435 2.8602 5.1925 H 0 0 0 0 0 0 -3.4451 4.7806 5.8168 H 0 0 0 0 0 0 -4.9435 0.5592 6.2875 H 0 0 0 0 0 0 -4.9291 1.0058 8.0325 H 0 0 0 0 0 0 -7.8445 2.3520 5.3129 H 0 0 0 0 0 0 -11.0951 2.7443 2.3935 H 0 0 0 0 0 0 -11.6325 4.2738 3.0877 H 0 0 0 0 0 0 -10.0360 4.1534 2.3623 H 0 0 0 0 0 0 -10.7770 2.1956 6.1574 H 0 0 0 0 0 0 -11.9966 3.2856 5.5187 H 0 0 0 0 0 0 -11.7446 1.7299 4.7501 H 0 0 0 0 0 0 -11.3273 -1.0175 4.4778 H 0 0 0 0 0 0 -8.7954 -5.5178 3.7897 H 0 0 0 0 0 0 -7.3043 -4.6886 3.7598 H 0 0 0 0 0 0 -10.2352 5.5591 4.8924 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 31 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 29 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 53 1 0 0 0 36 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC03917532 > 16_S_20_18_15_17 > -39.0036 > 0.000152939 > 1 > 16_S_20_18_15_17 $$$$ ZINC03917534 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.5452 -0.6217 3.7736 C 0 0 0 0 0 0 -3.4862 0.3972 4.0482 C 0 0 0 0 0 0 -3.0652 0.7937 5.3558 C 0 0 0 0 0 0 -2.1309 1.7871 5.3157 C 0 0 0 0 0 0 -1.7979 2.1320 3.6488 S 0 0 0 0 0 0 -2.8807 1.0005 3.0436 N 0 0 0 0 0 0 -1.5305 2.4693 6.3685 N 0 0 0 0 0 0 -1.1223 4.1424 6.3347 S 0 0 0 0 0 0 -0.7232 4.5120 7.6992 O 0 0 0 0 0 0 -0.2189 4.3372 5.1914 O 0 0 0 0 0 0 -2.6450 4.8182 5.9377 N 0 0 0 0 0 0 -3.7907 4.7832 6.7346 C 0 0 0 0 0 0 -3.7226 4.7676 7.9617 O 0 0 0 0 0 0 -4.9751 4.7508 6.0959 N 0 0 0 0 0 0 -6.3194 4.5534 6.6213 C 0 0 0 0 0 0 -6.7976 4.4802 5.1632 C 0 0 1 0 0 0 -7.4444 5.3106 4.8767 H 0 0 0 0 0 0 -5.3133 4.6358 4.8013 C 0 0 0 0 0 0 -4.6135 4.6568 3.8096 O 0 0 0 0 0 0 -7.2916 3.1589 4.8201 N 0 0 0 0 0 0 -8.0374 2.8695 3.7477 C 0 0 0 0 0 0 -8.5082 3.7376 3.0039 O 0 0 0 0 0 0 -8.2320 1.3703 3.5070 C 0 0 0 0 0 0 -8.4853 0.4653 4.3813 N 0 0 0 0 0 0 -8.6413 0.9290 5.7036 O 0 0 0 0 0 0 -7.9883 0.0171 6.5978 C 0 0 0 0 0 0 -6.4630 0.2052 6.6333 C 0 0 0 0 0 0 -6.0054 1.2838 6.1905 O 0 0 0 0 0 0 -8.1133 0.9631 2.0730 C 0 0 0 0 0 0 -8.7469 -0.1732 1.6100 C 0 0 0 0 0 0 -8.4089 -0.5011 -0.0669 S 0 0 0 0 0 0 -7.3828 0.9194 -0.0822 C 0 0 0 0 0 0 -7.3239 1.5628 1.0752 N 0 0 0 0 0 0 -6.6896 1.3134 -1.2034 N 0 0 0 0 0 0 -5.5178 -0.1437 3.6635 H 0 0 0 0 0 0 -4.6289 -1.3330 4.5958 H 0 0 0 0 0 0 -4.3407 -1.1839 2.8635 H 0 0 0 0 0 0 -3.5222 0.3742 6.2441 H 0 0 0 0 0 0 -1.7872 2.1535 7.2915 H 0 0 0 0 0 0 -2.7512 4.8635 4.9284 H 0 0 0 0 0 0 -6.4384 3.6317 7.1955 H 0 0 0 0 0 0 -6.7086 5.4114 7.1707 H 0 0 0 0 0 0 -6.9015 2.3629 5.3595 H 0 0 0 0 0 0 -8.3528 0.2087 7.6060 H 0 0 0 0 0 0 -8.2317 -1.0209 6.3675 H 0 0 0 0 0 0 -9.3824 -0.8359 2.1775 H 0 0 0 0 0 0 -6.4910 0.6083 -1.8941 H 0 0 0 0 0 0 -5.9424 1.9695 -1.0305 H 0 0 0 0 0 0 -5.7634 -0.7390 7.0550 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 47 1 0 0 0 34 48 1 0 0 0 M CHG 1 49 -1 M END > ZINC03917534 > 16_S_20_18_15_17 > -51.7369 > 7.49696e-05 > 1 > 16_S_20_18_15_17 $$$$ ZINC03917698 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.1426 1.4579 -1.2899 C 0 0 0 0 0 0 3.0875 2.2745 -0.5428 C 0 0 1 0 0 0 2.2776 2.5968 -1.2011 H 0 0 0 0 0 0 2.5956 1.7929 0.8327 C 0 0 1 0 0 0 2.9732 0.8126 1.1271 H 0 0 0 0 0 0 3.3458 3.0009 1.3962 C 0 0 0 0 0 0 3.4993 3.4976 2.4913 O 0 0 0 0 0 0 3.7021 3.4196 0.1459 N 0 0 0 0 0 0 4.3391 4.8960 -0.3945 S 0 0 0 0 0 0 5.0829 4.6469 -1.6361 O 0 0 0 0 0 0 3.2580 5.8927 -0.3851 O 0 0 0 0 0 0 5.4608 5.4478 0.7084 O 0 0 0 0 0 0 1.1653 1.9802 1.0081 N 0 0 0 0 0 0 0.2126 1.3384 0.3207 C 0 0 0 0 0 0 0.4590 0.3373 -0.3552 O 0 0 0 0 0 0 -1.1777 2.0032 0.3921 C 0 0 0 0 0 0 -2.2907 1.3729 0.4655 N 0 0 0 0 0 0 -2.1580 -0.0190 0.5810 O 0 0 0 0 0 0 -3.4475 -0.6070 0.5180 C 0 0 0 0 0 0 -3.3648 -2.1263 0.5908 C 0 0 0 0 0 0 -2.1848 -2.7927 0.5952 C 0 0 0 0 0 0 -2.1613 -4.2681 0.6962 C 0 0 0 0 0 0 -1.1176 -4.9195 0.6991 O 0 0 0 0 0 0 -3.4727 -4.9435 0.7966 C 0 0 0 0 0 0 -4.6018 -4.2090 0.7838 C 0 0 0 0 0 0 -4.5723 -2.8260 0.6814 N 0 0 0 0 0 0 -5.7937 -2.1449 0.6027 O 0 0 0 0 0 0 -3.4547 -6.2774 0.8976 O 0 0 0 0 0 0 -1.1949 3.5118 0.3376 C 0 0 0 0 0 0 -2.3835 4.2131 0.3919 C 0 0 0 0 0 0 -2.1622 5.9417 0.3031 S 0 0 0 0 0 0 -0.4364 5.6651 0.1980 C 0 0 0 0 0 0 -0.0941 4.3839 0.2266 N 0 0 0 0 0 0 0.4778 6.6875 0.1110 N 0 0 0 0 0 0 3.6996 0.5611 -1.7254 H 0 0 0 0 0 0 4.5856 2.0261 -2.1089 H 0 0 0 0 0 0 4.9533 1.1342 -0.6361 H 0 0 0 0 0 0 4.9790 5.8127 1.4316 H 0 0 0 0 0 0 0.8906 2.8249 1.4937 H 0 0 0 0 0 0 -4.0636 -0.2420 1.3426 H 0 0 0 0 0 0 -3.9391 -0.3290 -0.4159 H 0 0 0 0 0 0 -1.2395 -2.2736 0.5315 H 0 0 0 0 0 0 -5.5868 -4.6459 0.8653 H 0 0 0 0 0 0 -6.0275 -2.1430 -0.3143 H 0 0 0 0 0 0 -2.5339 -6.5138 0.8875 H 0 0 0 0 0 0 -3.3811 3.8073 0.4756 H 0 0 0 0 0 0 0.1674 7.6157 -0.1311 H 0 0 0 0 0 0 1.4422 6.4708 -0.1376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 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 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 47 1 0 0 0 34 48 1 0 0 0 M END > ZINC03917698 > 2_S_8_4_1_3 > 4_S_13_6_2_5 > -36.4392 > 7.39183e-05 > 1 > 2_S_8_4_1_3 > 4_S_13_6_2_5 $$$$ ZINC03917762 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.5593 -6.1683 1.3913 C 0 0 0 0 0 0 4.8303 -5.5619 0.0199 C 0 0 0 0 0 0 4.7824 -6.3199 -0.9516 O 0 0 0 0 0 0 5.1437 -4.1243 -0.1385 C 0 0 0 0 0 0 5.2602 -3.1737 0.7984 C 0 0 0 0 0 0 5.4677 -1.9478 0.1538 N 0 0 0 0 0 0 5.1090 -0.7085 0.5270 C 0 0 0 0 0 0 4.9426 -0.2531 1.6598 O 0 0 0 0 0 0 4.7952 0.1050 -0.7272 C 0 0 1 0 0 0 5.6234 0.7700 -0.9711 H 0 0 0 0 0 0 4.6420 -1.0615 -1.7300 C 0 0 0 0 0 0 5.5615 -2.0837 -1.2351 N 0 0 2 0 0 0 5.2479 -3.4955 -1.4995 C 0 0 0 0 0 0 3.5577 0.8271 -0.4748 N 0 0 0 0 0 0 2.6179 1.2030 -1.3554 C 0 0 0 0 0 0 2.8060 1.1843 -2.5744 O 0 0 0 0 0 0 1.2739 1.5592 -0.6948 C 0 0 0 0 0 0 0.4780 2.5004 -1.0408 N 0 0 0 0 0 0 0.9577 3.3591 -2.0491 O 0 0 0 0 0 0 -0.0450 4.3512 -2.2888 C 0 0 0 0 0 0 0.4153 5.4604 -3.2485 C 0 0 0 0 0 0 1.3486 6.2066 -2.8735 O 0 0 0 0 0 0 0.8927 0.7102 0.4886 C 0 0 0 0 0 0 -0.0139 1.1687 1.4232 C 0 0 0 0 0 0 -0.2712 0.0420 2.7279 S 0 0 0 0 0 0 0.8637 -1.0455 1.9513 C 0 0 0 0 0 0 1.3498 -0.5832 0.8048 N 0 0 0 0 0 0 1.1968 -2.2585 2.5050 N 0 0 0 0 0 0 5.0307 -3.2423 2.3316 C 0 0 0 0 0 0 3.8481 -3.0683 2.7006 O 0 0 0 0 0 0 4.3427 -7.2317 1.3045 H 0 0 0 0 0 0 5.4279 -6.0416 2.0374 H 0 0 0 0 0 0 3.7048 -5.6771 1.8570 H 0 0 0 0 0 0 3.6233 -1.4545 -1.7113 H 0 0 0 0 0 0 4.8831 -0.7797 -2.7550 H 0 0 0 0 0 0 4.3067 -3.5983 -2.0410 H 0 0 0 0 0 0 6.0451 -3.9575 -2.0818 H 0 0 0 0 0 0 3.2973 0.8077 0.5039 H 0 0 0 0 0 0 -0.9406 3.8829 -2.6979 H 0 0 0 0 0 0 -0.3267 4.8403 -1.3561 H 0 0 0 0 0 0 -0.5275 2.1183 1.4136 H 0 0 0 0 0 0 1.0156 -2.3421 3.4892 H 0 0 0 0 0 0 2.1801 -2.5441 2.3521 H 0 0 0 0 0 0 -0.2389 5.6088 -4.3068 O 0 5 0 0 0 0 6.0018 -3.6469 3.0055 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 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 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 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 29 30 2 0 0 0 29 45 1 0 0 0 M CHG 2 44 -1 45 -1 M END > ZINC03917762 > 9_R_14_7_11_10 > 12_S_6_11_13 > 81.083 > 8.82585e-05 > 1 > 9_R_14_7_11_10 > 12_S_6_11_13 $$$$ ZINC03917765 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.9060 -1.8437 6.4035 C 0 0 0 0 0 0 -4.8847 -2.9111 6.0301 C 0 0 0 0 0 0 -5.2970 -3.8943 5.4105 O 0 0 0 0 0 0 -3.4585 -2.7761 6.4015 C 0 0 0 0 0 0 -2.8497 -1.7986 7.0862 C 0 0 0 0 0 0 -1.4749 -2.0654 7.1000 N 0 0 0 0 0 0 -0.4349 -1.2162 7.1325 C 0 0 0 0 0 0 -0.3703 -0.0809 7.6070 O 0 0 0 0 0 0 0.7199 -1.8315 6.3441 C 0 0 1 0 0 0 1.4636 -2.2550 7.0188 H 0 0 0 0 0 0 -0.0741 -2.9075 5.5685 C 0 0 0 0 0 0 -1.1595 -3.2762 6.4748 N 0 0 2 0 0 0 -2.4269 -3.7448 5.8956 C 0 0 0 0 0 0 1.2695 -0.7844 5.4969 N 0 0 0 0 0 0 1.8614 -0.9066 4.2992 C 0 0 0 0 0 0 2.2376 -1.9929 3.8524 O 0 0 0 0 0 0 1.9270 0.4169 3.5175 C 0 0 0 0 0 0 2.8931 0.8252 2.7857 N 0 0 0 0 0 0 4.0579 0.0225 2.8106 O 0 0 0 0 0 0 5.0978 0.6054 1.9959 C 0 0 0 0 0 0 5.4043 2.0481 2.4715 C 0 0 0 0 0 0 4.6367 0.6042 0.5176 C 0 0 0 0 0 0 6.4143 -0.2244 2.1330 C 0 0 0 0 0 0 7.0948 -0.0680 3.1746 O 0 0 0 0 0 0 0.7268 1.3134 3.6649 C 0 0 0 0 0 0 0.8202 2.6652 3.4009 C 0 0 0 0 0 0 -0.6754 3.5154 3.6796 S 0 0 0 0 0 0 -1.4042 1.9886 4.1394 C 0 0 0 0 0 0 -0.5774 0.9525 4.0525 N 0 0 0 0 0 0 -2.7142 1.9069 4.5467 N 0 0 0 0 0 0 -3.4107 -0.4627 7.6419 C 0 0 0 0 0 0 -3.4216 0.4883 6.8292 O 0 0 0 0 0 0 -6.8961 -2.1172 6.0428 H 0 0 0 0 0 0 -5.9500 -1.7268 7.4862 H 0 0 0 0 0 0 -5.6277 -0.8868 5.9614 H 0 0 0 0 0 0 -0.4967 -2.4891 4.6526 H 0 0 0 0 0 0 0.5284 -3.7764 5.3035 H 0 0 0 0 0 0 -2.3935 -3.7330 4.8055 H 0 0 0 0 0 0 -2.6454 -4.7579 6.2333 H 0 0 0 0 0 0 0.9305 0.1340 5.7568 H 0 0 0 0 0 0 5.5762 2.0644 3.5479 H 0 0 0 0 0 0 4.5958 2.7405 2.2463 H 0 0 0 0 0 0 6.3062 2.4289 1.9919 H 0 0 0 0 0 0 5.4429 0.9261 -0.1416 H 0 0 0 0 0 0 4.3475 -0.4021 0.2140 H 0 0 0 0 0 0 3.7879 1.2633 0.3478 H 0 0 0 0 0 0 1.6989 3.1999 3.0728 H 0 0 0 0 0 0 -3.1165 2.7705 4.8641 H 0 0 0 0 0 0 -2.8903 1.2015 5.2838 H 0 0 0 0 0 0 6.7745 -0.9435 1.1702 O 0 5 0 0 0 0 -3.9586 -0.5314 8.7625 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 25 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 20 23 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC03917765 > 9_R_14_7_11_10 > 12_S_6_11_13 > 75.4013 > 7.19906e-05 > 1 > 9_R_14_7_11_10 > 12_S_6_11_13 $$$$ ZINC03917852 3D Structure written by MMmdl. 65 71 0 0 1 0 999 V2000 5.5955 0.2846 8.1021 C 0 0 0 0 0 0 6.2642 1.1681 7.0230 C 0 0 1 0 0 0 7.0285 1.7395 7.5524 H 0 0 0 0 0 0 7.0392 0.3058 6.0004 C 0 0 0 0 0 0 8.0922 -0.5587 6.3697 C 0 0 0 0 0 0 8.6661 -1.4224 5.4286 C 0 0 0 0 0 0 8.2207 -1.4308 4.0988 C 0 0 0 0 0 0 7.2288 -0.5180 3.6375 C 0 0 0 0 0 0 6.6717 0.3546 4.6168 C 0 0 0 0 0 0 5.6811 1.4434 4.1369 C 0 0 2 0 0 0 6.3425 2.3076 4.1121 H 0 0 0 0 0 0 4.5876 1.7368 5.1596 C 0 0 2 0 0 0 3.9792 2.5815 4.8405 H 0 0 0 0 0 0 5.2136 2.1598 6.4829 C 0 0 2 0 0 0 4.4253 2.3260 7.2191 H 0 0 0 0 0 0 5.8059 3.4291 6.2932 O 0 0 0 0 0 0 3.6542 0.5274 5.2562 C 0 0 0 0 0 0 3.0511 0.1649 3.9019 C 0 0 0 0 0 0 3.8164 0.4190 2.6372 C 0 0 0 0 0 0 5.0746 1.3239 2.6912 C 0 0 2 0 0 0 6.1362 0.7637 1.7045 C 0 0 1 0 0 0 6.9501 1.4820 1.6128 H 0 0 0 0 0 0 6.8007 -0.5192 2.2152 C 0 0 0 0 0 0 7.0184 -1.4634 1.4496 O 0 0 0 0 0 0 5.5355 0.5469 0.3172 C 0 0 0 0 0 0 6.3060 0.8322 -0.8296 C 0 0 0 0 0 0 5.7602 0.6503 -2.1100 C 0 0 0 0 0 0 4.4438 0.1725 -2.2451 C 0 0 0 0 0 0 3.6709 -0.1171 -1.1034 C 0 0 0 0 0 0 4.2068 0.0653 0.2013 C 0 0 0 0 0 0 3.4309 -0.1478 1.4585 C 0 0 0 0 0 0 2.3776 -0.9810 1.3549 O 0 0 0 0 0 0 2.3950 -0.5582 -1.2904 O 0 0 0 0 0 0 6.5136 0.9493 -3.2066 O 0 0 0 0 0 0 4.6124 2.7382 2.1735 C 0 0 0 0 0 0 5.6985 3.7937 2.0253 C 0 0 0 0 0 0 6.3530 4.0640 0.8815 C 0 0 0 0 0 0 7.3385 5.1178 0.8665 C 0 0 0 0 0 0 7.5661 5.8289 1.9853 C 0 0 0 0 0 0 6.8223 5.5546 3.2382 C 0 0 0 0 0 0 7.0079 6.2046 4.2644 O 0 0 0 0 0 0 5.9048 4.5269 3.1757 O 0 0 0 0 0 0 8.0246 5.3911 -0.2519 O 0 0 0 0 0 0 1.9376 -0.3613 3.9094 O 0 0 0 0 0 0 8.8171 -2.3420 3.2696 O 0 0 0 0 0 0 8.5686 -0.5693 7.6492 O 0 0 0 0 0 0 4.8667 -0.4022 7.6761 H 0 0 0 0 0 0 6.3174 -0.3188 8.6488 H 0 0 0 0 0 0 5.0827 0.8891 8.8503 H 0 0 0 0 0 0 9.4511 -2.1049 5.7194 H 0 0 0 0 0 0 6.1892 3.7260 7.1061 H 0 0 0 0 0 0 2.8484 0.7264 5.9629 H 0 0 0 0 0 0 4.1898 -0.3491 5.6169 H 0 0 0 0 0 0 7.3214 1.1889 -0.7326 H 0 0 0 0 0 0 4.0076 0.0290 -3.2225 H 0 0 0 0 0 0 2.0415 -0.8293 -0.4480 H 0 0 0 0 0 0 6.1017 0.7095 -4.0235 H 0 0 0 0 0 0 3.8330 3.1592 2.8063 H 0 0 0 0 0 0 4.1252 2.6513 1.2016 H 0 0 0 0 0 0 6.1333 3.5000 -0.0139 H 0 0 0 0 0 0 8.2970 6.6239 2.0019 H 0 0 0 0 0 0 7.7259 4.8109 -0.9366 H 0 0 0 0 0 0 1.9660 -1.0231 2.2167 H 0 0 0 0 0 0 8.4013 -2.3800 2.4120 H 0 0 0 0 0 0 9.2951 -1.1609 7.7743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 47 1 0 0 0 1 48 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 14 1 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 46 1 0 0 0 6 7 1 0 0 0 6 50 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 23 1 0 0 0 8 9 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 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 44 2 0 0 0 19 20 1 0 0 0 19 31 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 63 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 42 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 38 39 2 0 0 0 38 43 1 0 0 0 39 40 1 0 0 0 39 61 1 0 0 0 40 41 2 0 0 0 40 42 1 0 0 0 43 62 1 0 0 0 45 64 1 0 0 0 46 65 1 0 0 0 M END > ZINC03917852 > 2_S_14_4_1_3 > 10_R_9_20_12_11 > 12_R_14_10_17_13 > 14_S_16_2_12_15 > 20_S_19_21_10_35 > 21_S_23_20_25_22 > 75.7368 > 8.83459e-05 > 1 > 2_S_14_4_1_3 > 10_R_9_20_12_11 > 12_R_14_10_17_13 > 14_S_16_2_12_15 > 20_S_19_21_10_35 > 21_S_23_20_25_22 $$$$ ZINC03917852 3D Structure written by MMmdl. 65 71 0 0 1 0 999 V2000 5.3948 0.2237 8.0476 C 0 0 0 0 0 0 6.2402 1.0495 7.0501 C 0 0 1 0 0 0 7.0316 1.4913 7.6583 H 0 0 0 0 0 0 6.9743 0.1417 6.0407 C 0 0 0 0 0 0 7.9275 -0.8172 6.4440 C 0 0 0 0 0 0 8.5257 -1.6636 5.5050 C 0 0 0 0 0 0 8.2118 -1.5588 4.1432 C 0 0 0 0 0 0 7.3111 -0.5671 3.6523 C 0 0 0 0 0 0 6.7116 0.2780 4.6371 C 0 0 0 0 0 0 5.8177 1.4372 4.1262 C 0 0 2 0 0 0 6.5395 2.2501 4.0405 H 0 0 0 0 0 0 4.7494 1.8863 5.1464 C 0 0 2 0 0 0 4.3158 2.8317 4.8232 H 0 0 0 0 0 0 5.3992 2.2049 6.4851 C 0 0 2 0 0 0 4.6342 2.5111 7.2008 H 0 0 0 0 0 0 6.2202 3.3423 6.3082 O 0 0 0 0 0 0 3.5702 0.8902 5.2359 C 0 0 0 0 0 0 2.9958 0.6242 3.8498 C 0 0 0 0 0 0 4.0446 0.1799 2.8133 C 0 0 2 0 0 0 5.1761 1.2578 2.7038 C 0 0 2 0 0 0 6.2319 0.7511 1.6963 C 0 0 1 0 0 0 6.9849 1.5275 1.5649 H 0 0 0 0 0 0 7.0299 -0.4651 2.1887 C 0 0 0 0 0 0 7.4272 -1.2990 1.3705 O 0 0 0 0 0 0 5.5882 0.4940 0.3311 C 0 0 0 0 0 0 6.3331 0.7934 -0.8300 C 0 0 0 0 0 0 5.7799 0.5936 -2.1038 C 0 0 0 0 0 0 4.4771 0.0789 -2.2244 C 0 0 0 0 0 0 3.7181 -0.2258 -1.0771 C 0 0 0 0 0 0 4.2584 -0.0077 0.2228 C 0 0 0 0 0 0 3.4560 -0.2986 1.4623 C 0 0 0 0 0 0 2.4214 -0.9695 1.4287 O 0 0 0 0 0 0 2.4576 -0.7171 -1.2781 O 0 0 0 0 0 0 6.5151 0.9071 -3.2085 O 0 0 0 0 0 0 4.6006 2.6300 2.1612 C 0 0 0 0 0 0 5.6119 3.7565 2.0146 C 0 0 0 0 0 0 6.2457 4.0741 0.8712 C 0 0 0 0 0 0 7.1588 5.1913 0.8606 C 0 0 0 0 0 0 7.3372 5.9131 1.9816 C 0 0 0 0 0 0 6.6127 5.5860 3.2331 C 0 0 0 0 0 0 6.7462 6.2493 4.2586 O 0 0 0 0 0 0 5.7723 4.4941 3.1691 O 0 0 0 0 0 0 7.8253 5.5145 -0.2564 O 0 0 0 0 0 0 1.8134 0.8497 3.6026 O 0 0 0 0 0 0 8.8436 -2.4517 3.3203 O 0 0 0 0 0 0 8.2910 -0.9296 7.7553 O 0 0 0 0 0 0 4.6388 -0.3828 7.5556 H 0 0 0 0 0 0 6.0082 -0.4587 8.6332 H 0 0 0 0 0 0 4.8882 0.8660 8.7679 H 0 0 0 0 0 0 9.2395 -2.4110 5.8193 H 0 0 0 0 0 0 6.5659 3.6165 7.1455 H 0 0 0 0 0 0 2.7863 1.2705 5.8911 H 0 0 0 0 0 0 3.8980 -0.0677 5.6324 H 0 0 0 0 0 0 7.3417 1.1742 -0.7501 H 0 0 0 0 0 0 4.0405 -0.0852 -3.1988 H 0 0 0 0 0 0 2.0313 -0.9730 -0.4639 H 0 0 0 0 0 0 6.1009 0.6580 -4.0215 H 0 0 0 0 0 0 3.7894 3.0148 2.7771 H 0 0 0 0 0 0 4.1240 2.5082 1.1889 H 0 0 0 0 0 0 6.0641 3.5003 -0.0268 H 0 0 0 0 0 0 8.0126 6.7558 2.0010 H 0 0 0 0 0 0 7.5617 4.9230 -0.9458 H 0 0 0 0 0 0 4.4753 -0.7244 3.2416 H 0 0 0 0 0 0 8.5719 -2.3667 2.4097 H 0 0 0 0 0 0 8.9627 -1.5775 7.9055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 47 1 0 0 0 1 48 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 14 1 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 46 1 0 0 0 6 7 1 0 0 0 6 50 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 23 1 0 0 0 8 9 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 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 44 2 0 0 0 19 63 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 42 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 38 39 2 0 0 0 38 43 1 0 0 0 39 40 1 0 0 0 39 61 1 0 0 0 40 41 2 0 0 0 40 42 1 0 0 0 43 62 1 0 0 0 45 64 1 0 0 0 46 65 1 0 0 0 M END > ZINC03917852 > 2_S_14_4_1_3 > 10_R_9_20_12_11 > 12_R_14_10_17_13 > 14_S_16_2_12_15 > 19_S_31_18_20_63 > 20_S_19_21_10_35 > 21_S_23_20_25_22 > 94.4432 > 0.000108284 > 1 > 2_S_14_4_1_3 > 10_R_9_20_12_11 > 12_R_14_10_17_13 > 14_S_16_2_12_15 > 19_S_31_18_20_63 > 20_S_19_21_10_35 > 21_S_23_20_25_22 $$$$ ZINC03917852 3D Structure written by MMmdl. 65 71 0 0 1 0 999 V2000 5.3948 0.2237 8.0476 C 0 0 0 0 0 0 6.2402 1.0495 7.0501 C 0 0 1 0 0 0 7.0316 1.4913 7.6583 H 0 0 0 0 0 0 6.9743 0.1417 6.0407 C 0 0 0 0 0 0 7.9275 -0.8172 6.4440 C 0 0 0 0 0 0 8.5257 -1.6636 5.5050 C 0 0 0 0 0 0 8.2118 -1.5588 4.1432 C 0 0 0 0 0 0 7.3111 -0.5671 3.6523 C 0 0 0 0 0 0 6.7116 0.2780 4.6371 C 0 0 0 0 0 0 5.8177 1.4372 4.1262 C 0 0 2 0 0 0 6.5395 2.2501 4.0405 H 0 0 0 0 0 0 4.7494 1.8863 5.1464 C 0 0 2 0 0 0 4.3158 2.8317 4.8232 H 0 0 0 0 0 0 5.3992 2.2049 6.4851 C 0 0 2 0 0 0 4.6342 2.5111 7.2008 H 0 0 0 0 0 0 6.2202 3.3423 6.3082 O 0 0 0 0 0 0 3.5702 0.8902 5.2359 C 0 0 0 0 0 0 2.9958 0.6242 3.8498 C 0 0 0 0 0 0 4.0446 0.1799 2.8133 C 0 0 2 0 0 0 5.1761 1.2578 2.7038 C 0 0 2 0 0 0 6.2319 0.7511 1.6963 C 0 0 1 0 0 0 6.9849 1.5275 1.5649 H 0 0 0 0 0 0 7.0299 -0.4651 2.1887 C 0 0 0 0 0 0 7.4272 -1.2990 1.3705 O 0 0 0 0 0 0 5.5882 0.4940 0.3311 C 0 0 0 0 0 0 6.3331 0.7934 -0.8300 C 0 0 0 0 0 0 5.7799 0.5936 -2.1038 C 0 0 0 0 0 0 4.4771 0.0789 -2.2244 C 0 0 0 0 0 0 3.7181 -0.2258 -1.0771 C 0 0 0 0 0 0 4.2584 -0.0077 0.2228 C 0 0 0 0 0 0 3.4560 -0.2986 1.4623 C 0 0 0 0 0 0 2.4214 -0.9695 1.4287 O 0 0 0 0 0 0 2.4576 -0.7171 -1.2781 O 0 0 0 0 0 0 6.5151 0.9071 -3.2085 O 0 0 0 0 0 0 4.6006 2.6300 2.1612 C 0 0 0 0 0 0 5.6119 3.7565 2.0146 C 0 0 0 0 0 0 6.2457 4.0741 0.8712 C 0 0 0 0 0 0 7.1588 5.1913 0.8606 C 0 0 0 0 0 0 7.3372 5.9131 1.9816 C 0 0 0 0 0 0 6.6127 5.5860 3.2331 C 0 0 0 0 0 0 6.7462 6.2493 4.2586 O 0 0 0 0 0 0 5.7723 4.4941 3.1691 O 0 0 0 0 0 0 7.8253 5.5145 -0.2564 O 0 0 0 0 0 0 1.8134 0.8497 3.6026 O 0 0 0 0 0 0 8.8436 -2.4517 3.3203 O 0 0 0 0 0 0 8.2910 -0.9296 7.7553 O 0 0 0 0 0 0 4.6388 -0.3828 7.5556 H 0 0 0 0 0 0 6.0082 -0.4587 8.6332 H 0 0 0 0 0 0 4.8882 0.8660 8.7679 H 0 0 0 0 0 0 9.2395 -2.4110 5.8193 H 0 0 0 0 0 0 6.5659 3.6165 7.1455 H 0 0 0 0 0 0 2.7863 1.2705 5.8911 H 0 0 0 0 0 0 3.8980 -0.0677 5.6324 H 0 0 0 0 0 0 7.3417 1.1742 -0.7501 H 0 0 0 0 0 0 4.0405 -0.0852 -3.1988 H 0 0 0 0 0 0 2.0313 -0.9730 -0.4639 H 0 0 0 0 0 0 6.1009 0.6580 -4.0215 H 0 0 0 0 0 0 3.7894 3.0148 2.7771 H 0 0 0 0 0 0 4.1240 2.5082 1.1889 H 0 0 0 0 0 0 6.0641 3.5003 -0.0268 H 0 0 0 0 0 0 8.0126 6.7558 2.0010 H 0 0 0 0 0 0 7.5617 4.9230 -0.9458 H 0 0 0 0 0 0 4.4753 -0.7244 3.2416 H 0 0 0 0 0 0 8.5719 -2.3667 2.4097 H 0 0 0 0 0 0 8.9627 -1.5775 7.9055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 47 1 0 0 0 1 48 1 0 0 0 1 49 1 0 0 0 2 3 1 0 0 0 2 14 1 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 46 1 0 0 0 6 7 1 0 0 0 6 50 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 23 1 0 0 0 8 9 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 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 44 2 0 0 0 19 63 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 42 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 60 1 0 0 0 38 39 2 0 0 0 38 43 1 0 0 0 39 40 1 0 0 0 39 61 1 0 0 0 40 41 2 0 0 0 40 42 1 0 0 0 43 62 1 0 0 0 45 64 1 0 0 0 46 65 1 0 0 0 M END > ZINC03917852 > 2_S_14_4_1_3 > 10_R_9_20_12_11 > 12_R_14_10_17_13 > 14_S_16_2_12_15 > 19_S_31_18_20_63 > 20_S_19_21_10_35 > 21_S_23_20_25_22 > 94.4432 > 0.000108284 > 1 > 2_S_14_4_1_3 > 10_R_9_20_12_11 > 12_R_14_10_17_13 > 14_S_16_2_12_15 > 19_S_31_18_20_63 > 20_S_19_21_10_35 > 21_S_23_20_25_22 $$$$ ZINC03917896 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -4.9261 0.8661 0.5115 C 0 0 0 0 0 0 -4.6930 -0.1244 -0.6575 C 0 0 0 0 0 0 -4.1428 0.6186 -1.8998 C 0 0 0 0 0 0 -6.0696 -0.7750 -1.0088 C 0 0 0 0 0 0 -6.8253 -1.0898 -0.0587 O 0 0 0 0 0 0 -3.7476 -1.1436 -0.2664 O 0 0 0 0 0 0 -2.5317 -0.5607 0.1597 N 0 0 0 0 0 0 -1.6289 -1.3727 0.5643 C 0 0 0 0 0 0 -0.3941 -0.7615 1.1852 C 0 0 0 0 0 0 -0.4223 0.5211 1.6969 C 0 0 0 0 0 0 1.0961 1.0084 2.4040 S 0 0 0 0 0 0 1.7485 -0.5593 1.9702 C 0 0 0 0 0 0 0.8829 -1.3370 1.3316 N 0 0 0 0 0 0 3.0370 -0.9250 2.2792 N 0 0 0 0 0 0 -1.6814 -2.9208 0.5127 C 0 0 0 0 0 0 -2.3403 -3.5728 -0.2993 O 0 0 0 0 0 0 -0.8920 -3.5137 1.4192 N 0 0 0 0 0 0 -0.4337 -4.8933 1.4981 C 0 0 1 0 0 0 -1.1585 -5.5316 2.0027 H 0 0 0 0 0 0 0.0667 -5.4807 0.1522 C 0 0 0 0 0 0 1.4654 -5.0697 0.0415 N 0 0 2 0 0 0 2.4674 -5.9868 -0.5248 C 0 0 0 0 0 0 3.6328 -5.8511 0.4188 C 0 0 0 0 0 0 3.2358 -5.1957 1.5091 C 0 0 0 0 0 0 1.8959 -4.8550 1.3460 N 0 0 0 0 0 0 0.8979 -4.8132 2.2420 C 0 0 0 0 0 0 0.9638 -4.8026 3.4701 O 0 0 0 0 0 0 4.0765 -4.6609 2.6929 C 0 0 0 0 0 0 3.7877 -3.5130 3.0995 O 0 0 0 0 0 0 4.9611 -6.2690 0.1146 C 0 0 0 0 0 0 5.9913 -6.6550 -0.2574 N 0 0 0 0 0 0 -4.0594 1.4956 0.7023 H 0 0 0 0 0 0 -5.7688 1.5238 0.2977 H 0 0 0 0 0 0 -5.1609 0.3236 1.4275 H 0 0 0 0 0 0 -3.8998 -0.0940 -2.6882 H 0 0 0 0 0 0 -4.8852 1.3091 -2.3000 H 0 0 0 0 0 0 -3.2450 1.1912 -1.6762 H 0 0 0 0 0 0 -1.2663 1.1947 1.7028 H 0 0 0 0 0 0 3.2123 -1.9362 2.4103 H 0 0 0 0 0 0 3.4881 -0.4203 3.0210 H 0 0 0 0 0 0 -0.3209 -2.8833 1.9712 H 0 0 0 0 0 0 0.0153 -6.5689 0.2017 H 0 0 0 0 0 0 -0.4971 -5.1680 -0.7258 H 0 0 0 0 0 0 2.1077 -7.0159 -0.5211 H 0 0 0 0 0 0 2.7262 -5.6923 -1.5420 H 0 0 0 0 0 0 -6.3940 -0.8781 -2.2163 O 0 5 0 0 0 0 5.0594 -5.3659 3.0029 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 19 1 0 0 0 18 26 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 30 31 3 0 0 0 M CHG 2 46 -1 47 -1 M END > ZINC03917896 > 18_S_17_26_20_19 > 21_S_25_20_22 > 84.7124 > 7.87347e-05 > 1 > 18_S_17_26_20_19 > 21_S_25_20_22 $$$$ ZINC03918074 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 3.5704 7.7044 -1.2108 C 0 0 0 0 0 0 3.7795 6.3145 -1.3674 O 0 0 0 0 0 0 2.7369 5.4879 -1.2448 C 0 0 0 0 0 0 1.5646 5.8231 -1.0584 O 0 0 0 0 0 0 3.2091 4.2467 -1.3892 O 0 0 0 0 0 0 2.3329 3.1424 -1.2456 C 0 0 0 0 0 0 3.0056 1.9013 -1.8438 C 0 0 2 0 0 0 3.6702 2.1655 -2.6689 H 0 0 0 0 0 0 2.2159 0.6357 -2.2116 C 0 0 1 0 0 0 2.2236 0.3970 -3.2754 H 0 0 0 0 0 0 3.2351 -0.1025 -1.3436 C 0 0 0 0 0 0 3.5057 -1.2660 -1.1327 O 0 0 0 0 0 0 3.6980 1.0820 -0.8363 N 0 0 0 0 0 0 4.5759 1.4276 0.5736 S 0 0 0 0 0 0 5.9210 0.8486 0.4225 O 0 0 0 0 0 0 4.4847 2.8688 0.8528 O 0 0 0 0 0 0 3.8864 0.6636 1.8832 O 0 0 0 0 0 0 0.9085 0.6199 -1.5790 N 0 0 0 0 0 0 -0.2111 1.1279 -2.0935 C 0 0 0 0 0 0 -0.3386 1.3854 -3.2941 O 0 0 0 0 0 0 -1.2510 1.4882 -1.0307 C 0 0 0 0 0 0 -1.5627 0.8262 0.0218 N 0 0 0 0 0 0 -0.8650 -0.3859 0.1968 O 0 0 0 0 0 0 -0.5302 -0.5364 1.5827 C 0 0 0 0 0 0 0.7491 0.2157 1.9936 C 0 0 0 0 0 0 1.5217 0.6477 1.1025 O 0 0 0 0 0 0 -1.8964 2.8092 -1.2653 C 0 0 0 0 0 0 -3.2128 3.0439 -0.9269 C 0 0 0 0 0 0 -3.6736 4.7103 -1.1609 S 0 0 0 0 0 0 -2.0299 5.0394 -1.6794 C 0 0 0 0 0 0 -1.2459 3.9737 -1.7019 N 0 0 0 0 0 0 -1.5826 6.3004 -1.9948 N 0 0 0 0 0 0 2.8681 8.0778 -1.9571 H 0 0 0 0 0 0 3.1757 7.9263 -0.2184 H 0 0 0 0 0 0 4.5134 8.2373 -1.3305 H 0 0 0 0 0 0 1.4165 3.3620 -1.7935 H 0 0 0 0 0 0 2.0536 3.0002 -0.2005 H 0 0 0 0 0 0 2.9209 0.6913 1.7524 H 0 0 0 0 0 0 0.9115 0.4555 -0.5608 H 0 0 0 0 0 0 -1.3554 -0.2516 2.2372 H 0 0 0 0 0 0 -0.3402 -1.5928 1.7681 H 0 0 0 0 0 0 -3.9164 2.3309 -0.5259 H 0 0 0 0 0 0 -2.0814 7.0595 -1.5619 H 0 0 0 0 0 0 -0.5749 6.3742 -1.9087 H 0 0 0 0 0 0 0.9902 0.3409 3.2065 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 18 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 43 1 0 0 0 32 44 1 0 0 0 M CHG 1 45 -1 M END > ZINC03918074 > 7_S_13_6_9_8 > 9_S_18_11_7_10 > -86.5155 > 8.14064e-05 > 1 > 7_S_13_6_9_8 > 9_S_18_11_7_10 $$$$ ZINC03918120 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.8057 3.9731 13.0040 C 0 0 0 0 0 0 -2.2652 3.3792 11.8042 O 0 0 0 0 0 0 -1.1440 3.0800 11.0135 N 0 0 0 0 0 0 -1.4175 2.4777 9.9187 C 0 0 0 0 0 0 -0.3127 2.1233 8.9814 C 0 0 0 0 0 0 0.6686 1.2339 9.3558 C 0 0 0 0 0 0 1.7142 0.8091 8.0271 S 0 0 0 0 0 0 0.7999 1.9123 7.0158 C 0 0 0 0 0 0 -0.1638 2.5694 7.6567 N 0 0 0 0 0 0 1.0607 2.0677 5.6784 N 0 0 0 0 0 0 -2.7911 1.9579 9.4660 C 0 0 0 0 0 0 -3.5816 1.3681 10.2066 O 0 0 0 0 0 0 -2.9988 2.0896 8.1507 N 0 0 0 0 0 0 -3.5975 1.0436 7.3330 C 0 0 1 0 0 0 -4.5112 0.5950 7.7235 H 0 0 0 0 0 0 -3.6774 1.4628 5.8647 C 0 0 2 0 0 0 -4.5987 1.1336 5.3802 H 0 0 0 0 0 0 -2.5484 0.5785 5.5816 N 0 0 0 0 0 0 -2.5058 0.0723 6.8679 C 0 0 0 0 0 0 -1.7726 -0.7033 7.4419 O 0 0 0 0 0 0 -1.6711 0.5305 4.4871 C 0 0 0 0 0 0 -1.6973 1.5050 3.5339 C 0 0 0 0 0 0 -2.6914 2.6698 3.6210 C 0 0 0 0 0 0 -3.1964 3.1289 5.3008 S 0 0 0 0 0 0 -0.7597 1.4551 2.4098 C 0 0 0 0 0 0 -0.7640 2.2730 1.3407 C 0 0 0 0 0 0 0.2394 2.1931 0.2074 C 0 0 0 0 0 0 -0.4025 2.1802 -1.0918 N 0 0 3 0 0 0 -0.5882 1.0570 -1.8093 N 0 0 0 0 0 0 -1.2138 1.5612 -2.8590 C 0 0 0 0 0 0 -1.3911 2.9130 -2.8049 N 0 0 0 0 0 0 -0.8776 3.2979 -1.6810 N 0 0 0 0 0 0 -0.7343 -0.7257 4.5035 C 0 0 0 0 0 0 -1.3090 -1.8330 4.4669 O 0 0 0 0 0 0 -1.2595 4.8969 12.8065 H 0 0 0 0 0 0 -2.6579 4.2163 13.6384 H 0 0 0 0 0 0 -1.1582 3.2930 13.5599 H 0 0 0 0 0 0 0.7863 0.7448 10.3093 H 0 0 0 0 0 0 1.1790 1.1368 5.2518 H 0 0 0 0 0 0 0.2841 2.4933 5.1999 H 0 0 0 0 0 0 -2.2877 2.6102 7.6458 H 0 0 0 0 0 0 -2.2688 3.5712 3.1808 H 0 0 0 0 0 0 -3.5781 2.4079 3.0438 H 0 0 0 0 0 0 0.0192 0.7059 2.4233 H 0 0 0 0 0 0 -1.5038 3.0504 1.2339 H 0 0 0 0 0 0 0.8636 1.3038 0.3078 H 0 0 0 0 0 0 0.9010 3.0580 0.2569 H 0 0 0 0 0 0 -1.5436 0.9480 -3.6848 H 0 0 0 0 0 0 0.4931 -0.4758 4.5315 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 19 1 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 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 2 0 0 0 33 34 2 0 0 0 33 49 1 0 0 0 M CHG 1 49 -1 M END > ZINC03918120 > 14_R_13_16_19_15 > 16_R_24_18_14_17 > 3.49642 > 0.000106802 > 1 > 14_R_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC03918122 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.6710 0.1067 -1.8281 C 0 0 0 0 0 0 0.2528 0.5767 -1.4285 C 0 0 0 0 0 0 -0.0039 0.3821 0.0844 C 0 0 0 0 0 0 0.0910 2.0385 -1.7853 C 0 0 0 0 0 0 0.8025 2.9695 -1.2529 N 0 0 0 0 0 0 0.5502 4.2424 -1.6659 N 0 0 0 0 0 0 1.1932 5.3452 -1.2165 C 0 0 0 0 0 0 0.8659 6.8790 -1.7238 S 0 0 0 0 0 0 2.1378 5.0677 -0.3043 N 0 0 0 0 0 0 -0.7272 -0.1408 -2.1816 O 0 0 0 0 0 0 -0.6648 -1.5265 -1.9351 N 0 0 0 0 0 0 -1.4281 -2.2495 -2.6696 C 0 0 0 0 0 0 -1.4276 -3.7265 -2.3957 C 0 0 0 0 0 0 -1.3285 -4.2072 -1.1062 C 0 0 0 0 0 0 -1.3619 -5.9495 -1.0313 S 0 0 0 0 0 0 -1.4824 -5.9729 -2.7797 C 0 0 0 0 0 0 -1.4802 -4.7691 -3.3374 N 0 0 0 0 0 0 -1.5739 -7.1385 -3.5013 N 0 0 0 0 0 0 -2.3859 -1.7542 -3.7877 C 0 0 0 0 0 0 -2.4330 -0.5915 -4.1966 O 0 0 0 0 0 0 -3.1855 -2.7008 -4.2895 N 0 0 0 0 0 0 -4.1486 -2.5537 -5.3681 C 0 0 1 0 0 0 -4.7882 -1.6724 -5.3086 H 0 0 0 0 0 0 -3.5514 -2.7971 -6.7639 C 0 0 1 0 0 0 -3.8005 -1.9833 -7.4471 H 0 0 0 0 0 0 -2.1485 -3.3821 -7.0193 C 0 0 0 0 0 0 -2.0805 -4.1953 -8.3382 C 0 0 0 0 0 0 -3.3312 -5.0404 -8.5833 C 0 0 0 0 0 0 -4.4747 -4.8920 -7.8868 C 0 0 0 0 0 0 -4.4840 -3.9161 -6.8979 N 0 0 0 0 0 0 -4.8919 -3.8753 -5.5850 C 0 0 0 0 0 0 -5.4609 -4.6591 -4.8548 O 0 0 0 0 0 0 -5.8259 -5.6320 -8.1732 C 0 0 0 0 0 0 -6.8666 -5.0817 -7.7509 O 0 0 0 0 0 0 2.4438 0.6966 -1.3345 H 0 0 0 0 0 0 1.8487 -0.9340 -1.5586 H 0 0 0 0 0 0 1.8224 0.1957 -2.9044 H 0 0 0 0 0 0 -1.0221 0.6704 0.3477 H 0 0 0 0 0 0 0.1335 -0.6540 0.3922 H 0 0 0 0 0 0 0.6775 0.9824 0.6879 H 0 0 0 0 0 0 -0.6707 2.2771 -2.5306 H 0 0 0 0 0 0 -0.1775 4.3601 -2.3606 H 0 0 0 0 0 0 2.2719 4.0996 -0.0543 H 0 0 0 0 0 0 2.6749 5.8224 0.0905 H 0 0 0 0 0 0 -1.2499 -3.6297 -0.1978 H 0 0 0 0 0 0 -1.9240 -7.0474 -4.4464 H 0 0 0 0 0 0 -1.9123 -7.9574 -3.0203 H 0 0 0 0 0 0 -3.0615 -3.6554 -3.9698 H 0 0 0 0 0 0 -1.8703 -4.0530 -6.2057 H 0 0 0 0 0 0 -1.3978 -2.5920 -7.0245 H 0 0 0 0 0 0 -1.2042 -4.8432 -8.3366 H 0 0 0 0 0 0 -1.9758 -3.5182 -9.1858 H 0 0 0 0 0 0 -3.3120 -5.7523 -9.3972 H 0 0 0 0 0 0 -5.7341 -6.6631 -8.8747 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC03918122 > 22_S_21_31_24_23 > 24_R_30_22_26_25 > -10.684 > 0.000109002 > 1 > 22_S_21_31_24_23 > 24_R_30_22_26_25 $$$$ ZINC03918123 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.2121 3.6021 13.9716 C 0 0 0 0 0 0 -1.9698 3.4082 13.1023 C 0 0 0 0 0 0 -2.3813 2.8501 11.8689 O 0 0 0 0 0 0 -1.2411 2.6697 11.0701 N 0 0 0 0 0 0 -1.4722 2.1036 9.9469 C 0 0 0 0 0 0 -0.3463 1.8741 8.9961 C 0 0 0 0 0 0 0.6945 1.0368 9.3281 C 0 0 0 0 0 0 1.7661 0.7529 7.9827 S 0 0 0 0 0 0 0.7768 1.8397 7.0255 C 0 0 0 0 0 0 -0.2296 2.3954 7.6960 N 0 0 0 0 0 0 1.0253 2.0799 5.6984 N 0 0 0 0 0 0 -2.8060 1.5108 9.4660 C 0 0 0 0 0 0 -3.5510 0.8292 10.1743 O 0 0 0 0 0 0 -3.0248 1.6937 8.1586 N 0 0 0 0 0 0 -3.5489 0.6503 7.2880 C 0 0 1 0 0 0 -4.4284 0.1195 7.6532 H 0 0 0 0 0 0 -3.6593 1.1357 5.8424 C 0 0 2 0 0 0 -4.5556 0.7673 5.3396 H 0 0 0 0 0 0 -2.4711 0.3482 5.5184 N 0 0 0 0 0 0 -2.3918 -0.2174 6.7780 C 0 0 0 0 0 0 -1.6053 -0.9671 7.3144 O 0 0 0 0 0 0 -1.5937 0.4167 4.4251 C 0 0 0 0 0 0 -1.6891 1.4335 3.5219 C 0 0 0 0 0 0 -2.7625 2.5200 3.6645 C 0 0 0 0 0 0 -3.2970 2.8577 5.3638 S 0 0 0 0 0 0 -0.7515 1.5059 2.3990 C 0 0 0 0 0 0 -0.8141 2.3740 1.3722 C 0 0 0 0 0 0 0.1914 2.4215 0.2389 C 0 0 0 0 0 0 -0.4494 2.4289 -1.0610 N 0 0 3 0 0 0 -0.5567 1.3328 -1.8343 N 0 0 0 0 0 0 -1.2171 1.8438 -2.8589 C 0 0 0 0 0 0 -1.4887 3.1756 -2.7377 N 0 0 0 0 0 0 -1.0022 3.5387 -1.5946 N 0 0 0 0 0 0 -0.5711 -0.7699 4.3810 C 0 0 0 0 0 0 -1.0667 -1.9116 4.2878 O 0 0 0 0 0 0 -2.9511 4.0282 14.9400 H 0 0 0 0 0 0 -3.9231 4.2712 13.4869 H 0 0 0 0 0 0 -3.7144 2.6501 14.1442 H 0 0 0 0 0 0 -1.2629 2.7439 13.6033 H 0 0 0 0 0 0 -1.4716 4.3661 12.9406 H 0 0 0 0 0 0 0.8464 0.5095 10.2561 H 0 0 0 0 0 0 1.2078 1.1820 5.2260 H 0 0 0 0 0 0 0.2207 2.4740 5.2396 H 0 0 0 0 0 0 -2.3535 2.2885 7.6820 H 0 0 0 0 0 0 -2.4046 3.4697 3.2712 H 0 0 0 0 0 0 -3.6291 2.2257 3.0725 H 0 0 0 0 0 0 0.0781 0.8133 2.3769 H 0 0 0 0 0 0 -1.6066 3.1021 1.3026 H 0 0 0 0 0 0 0.8764 1.5743 0.2962 H 0 0 0 0 0 0 0.7908 3.3270 0.3333 H 0 0 0 0 0 0 -1.5040 1.2513 -3.7153 H 0 0 0 0 0 0 0.6358 -0.4364 4.4244 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 33 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 34 35 2 0 0 0 34 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC03918123 > 15_R_14_17_20_16 > 17_R_25_19_15_18 > -0.833013 > 0.000156797 > 1 > 15_R_14_17_20_16 > 17_R_25_19_15_18 $$$$ ZINC03918124 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.4010 -3.6644 -2.2387 C 0 0 0 0 0 0 -1.7799 -2.8124 -1.0380 C 0 0 0 0 0 0 -2.6360 -3.1844 -0.2374 O 0 0 0 0 0 0 -1.0721 -1.6816 -0.9794 O 0 0 0 0 0 0 -1.3348 -0.7336 0.0477 C 0 0 0 0 0 0 -0.1419 0.1983 0.2540 C 0 0 0 0 0 0 -0.2689 1.5445 0.3536 C 0 0 0 0 0 0 0.8737 2.3369 0.4366 N 0 0 0 0 0 0 2.2342 2.0687 -0.0013 C 0 0 1 0 0 0 2.3400 2.0623 -1.0874 H 0 0 0 0 0 0 2.6565 3.3932 0.6426 C 0 0 1 0 0 0 2.9318 4.1628 -0.0796 H 0 0 0 0 0 0 1.2153 3.4600 1.1588 C 0 0 0 0 0 0 0.6297 4.1381 1.9761 O 0 0 0 0 0 0 3.5907 3.1872 1.7390 N 0 0 0 0 0 0 4.3092 4.1490 2.3281 C 0 0 0 0 0 0 4.5077 5.2390 1.7867 O 0 0 0 0 0 0 4.7946 3.7972 3.7520 C 0 0 0 0 0 0 5.7778 4.3233 4.3811 N 0 0 0 0 0 0 6.5479 5.2311 3.6235 O 0 0 0 0 0 0 7.5216 5.9037 4.4313 C 0 0 0 0 0 0 6.8084 6.7116 5.5407 C 0 0 0 0 0 0 8.4994 4.8678 5.0353 C 0 0 0 0 0 0 8.2906 6.8644 3.5223 C 0 0 0 0 0 0 9.2668 7.5798 3.9122 N 0 0 0 0 0 0 9.7334 8.3433 2.7978 O 0 0 0 0 0 0 3.9559 2.7999 4.4862 C 0 0 0 0 0 0 3.4658 3.0784 5.7438 C 0 0 0 0 0 0 2.4669 1.7938 6.3706 S 0 0 0 0 0 0 2.7848 0.8954 4.8986 C 0 0 0 0 0 0 3.5939 1.5145 4.0489 N 0 0 0 0 0 0 2.2361 -0.3391 4.6485 N 0 0 0 0 0 0 2.6727 0.4483 0.7335 S 0 0 0 0 0 0 1.2107 -0.5239 0.2351 C 0 0 0 0 0 0 -1.5936 2.3679 0.2325 C 0 0 0 0 0 0 -1.5204 3.4107 -0.4530 O 0 0 0 0 0 0 -0.3537 -3.9572 -2.1755 H 0 0 0 0 0 0 -2.0159 -4.5632 -2.2731 H 0 0 0 0 0 0 -1.5535 -3.1009 -3.1587 H 0 0 0 0 0 0 -1.5242 -1.2431 0.9936 H 0 0 0 0 0 0 -2.2452 -0.2027 -0.2203 H 0 0 0 0 0 0 3.4669 2.3138 2.2438 H 0 0 0 0 0 0 6.2868 6.0682 6.2483 H 0 0 0 0 0 0 7.5171 7.3075 6.1165 H 0 0 0 0 0 0 6.0737 7.3939 5.1119 H 0 0 0 0 0 0 8.9602 4.2657 4.2519 H 0 0 0 0 0 0 9.3001 5.3543 5.5931 H 0 0 0 0 0 0 8.0028 4.1862 5.7251 H 0 0 0 0 0 0 7.9269 6.8893 2.4901 H 0 0 0 0 0 0 10.4275 8.8585 3.1830 H 0 0 0 0 0 0 3.6108 3.9812 6.3170 H 0 0 0 0 0 0 2.2242 -0.5918 3.6700 H 0 0 0 0 0 0 1.3652 -0.5321 5.1194 H 0 0 0 0 0 0 1.1540 -1.4061 0.8726 H 0 0 0 0 0 0 1.3852 -0.8777 -0.7810 H 0 0 0 0 0 0 -2.6035 1.8669 0.7696 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 34 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 36 2 0 0 0 35 56 1 0 0 0 M CHG 1 56 -1 M END > ZINC03918124 > 9_R_33_8_11_10 > 11_R_15_9_13_12 > -5.67716 > 7.88738e-05 > 1 > 9_R_33_8_11_10 > 11_R_15_9_13_12 $$$$ ZINC03918125 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.3663 -12.9466 0.0562 C 0 0 0 0 0 0 1.6994 -13.3732 -0.4671 C 0 0 0 0 0 0 1.9005 -14.3292 -1.3668 N 0 0 0 0 0 0 3.2736 -14.3540 -1.5243 N 0 0 0 0 0 0 3.8533 -13.4709 -0.7637 N 0 0 0 0 0 0 2.8673 -12.8339 -0.0846 N 0 0 0 0 0 0 3.1828 -11.7920 0.8748 C 0 0 0 0 0 0 2.5923 -10.4571 0.4753 C 0 0 0 0 0 0 1.5549 -9.8957 1.1153 C 0 0 0 0 0 0 0.9309 -8.6353 0.7546 C 0 0 0 0 0 0 -0.4048 -8.4468 0.9013 C 0 0 0 0 0 0 -0.8930 -7.2191 0.4792 N 0 0 0 0 0 0 -0.7054 -6.5470 -0.7990 C 0 0 1 0 0 0 -1.3288 -6.9774 -1.5851 H 0 0 0 0 0 0 -1.3352 -5.2966 -0.1725 C 0 0 1 0 0 0 -2.2928 -5.0292 -0.6208 H 0 0 0 0 0 0 -1.4259 -6.1272 1.1156 C 0 0 0 0 0 0 -1.7039 -5.9003 2.2739 O 0 0 0 0 0 0 -0.3726 -4.2070 -0.0588 N 0 0 0 0 0 0 -0.6745 -2.9626 0.3239 C 0 0 0 0 0 0 -1.8406 -2.5662 0.4086 O 0 0 0 0 0 0 0.5183 -2.0450 0.6810 C 0 0 0 0 0 0 0.4347 -0.8020 0.9997 N 0 0 0 0 0 0 -0.9144 -0.2846 0.9697 O 0 0 0 0 0 0 1.8799 -2.6786 0.7234 C 0 0 0 0 0 0 2.8053 -2.2852 1.6675 C 0 0 0 0 0 0 4.3164 -3.1446 1.5349 S 0 0 0 0 0 0 3.6470 -4.0016 0.1613 C 0 0 0 0 0 0 2.4060 -3.6482 -0.1469 N 0 0 0 0 0 0 4.3478 -4.9623 -0.5280 N 0 0 0 0 0 0 1.0902 -6.6793 -1.2430 S 0 0 0 0 0 0 1.7776 -7.4571 0.2651 C 0 0 0 0 0 0 -1.5512 -9.4584 1.2923 C 0 0 0 0 0 0 -2.7110 -9.1130 0.9741 O 0 0 0 0 0 0 0.0759 -11.9919 -0.3829 H 0 0 0 0 0 0 -0.3951 -13.6851 -0.1920 H 0 0 0 0 0 0 0.3939 -12.8308 1.1397 H 0 0 0 0 0 0 4.2647 -11.6952 0.9694 H 0 0 0 0 0 0 2.8007 -12.1022 1.8481 H 0 0 0 0 0 0 3.0294 -9.9779 -0.3882 H 0 0 0 0 0 0 1.1545 -10.4205 1.9711 H 0 0 0 0 0 0 0.6055 -4.4636 -0.1573 H 0 0 0 0 0 0 -1.4561 -1.0588 0.7875 H 0 0 0 0 0 0 2.6703 -1.5369 2.4347 H 0 0 0 0 0 0 3.8218 -5.5611 -1.1504 H 0 0 0 0 0 0 5.1659 -5.3723 -0.1054 H 0 0 0 0 0 0 1.8118 -6.7103 1.0592 H 0 0 0 0 0 0 2.8083 -7.7522 0.0764 H 0 0 0 0 0 0 -1.2066 -10.5476 1.8008 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 32 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 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 24 43 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 31 32 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 33 34 2 0 0 0 33 49 1 0 0 0 M CHG 1 49 -1 M END > ZINC03918125 > 13_R_31_12_15_14 > 15_R_19_13_17_16 > -7.48109 > 8.04913e-05 > 1 > 13_R_31_12_15_14 > 15_R_19_13_17_16 $$$$ ZINC03918132 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.8475 0.9390 -3.7869 C 0 0 0 0 0 0 -5.1815 0.4582 -2.5382 C 0 0 0 0 0 0 -5.8172 -0.7934 -2.6111 N 0 0 0 0 0 0 -6.0265 -1.1950 -3.8578 C 0 0 0 0 0 0 -5.3849 -0.1079 -5.0747 S 0 0 0 0 0 0 -6.6948 -2.3530 -4.1727 N 0 0 0 0 0 0 -4.8422 1.2343 -1.3008 C 0 0 0 0 0 0 -3.6746 1.7582 -1.2345 N 0 0 0 0 0 0 -3.3956 2.4172 -0.0192 O 0 0 0 0 0 0 -2.3813 3.4138 -0.1820 C 0 0 0 0 0 0 -2.8243 4.5230 -1.1569 C 0 0 0 0 0 0 -3.8788 5.3254 -0.3855 C 0 0 0 0 0 0 -3.5555 5.1237 1.1026 C 0 0 0 0 0 0 -2.3499 4.1747 1.1516 C 0 0 0 0 0 0 -1.0312 2.8128 -0.5330 C 0 0 0 0 0 0 -0.3547 2.1061 0.3014 N 0 0 0 0 0 0 0.8484 1.6323 -0.1247 N 0 0 0 0 0 0 1.6762 0.8524 0.6078 C 0 0 0 0 0 0 3.1607 0.3510 0.0941 S 0 0 0 0 0 0 1.1629 0.5202 1.8025 N 0 0 0 0 0 0 -5.9881 1.3989 -0.2712 C 0 0 0 0 0 0 -6.0532 2.3227 0.5435 O 0 0 0 0 0 0 -6.9660 0.4949 -0.3878 N 0 0 0 0 0 0 -8.2663 0.5140 0.2632 C 0 0 1 0 0 0 -8.2408 0.4605 1.3518 H 0 0 0 0 0 0 -9.2297 1.5827 -0.2845 C 0 0 1 0 0 0 -9.6563 2.1787 0.5240 H 0 0 0 0 0 0 -8.9863 2.4050 -1.5656 C 0 0 0 0 0 0 -10.3086 2.8006 -2.2726 C 0 0 0 0 0 0 -11.3507 1.6821 -2.2549 C 0 0 0 0 0 0 -11.2463 0.5839 -1.4819 C 0 0 0 0 0 0 -10.1194 0.4895 -0.6743 N 0 0 0 0 0 0 -9.1990 -0.4986 -0.4110 C 0 0 0 0 0 0 -9.0969 -1.6619 -0.7395 O 0 0 0 0 0 0 -12.3369 -0.5293 -1.3197 C 0 0 0 0 0 0 -12.2861 -1.2152 -0.2752 O 0 0 0 0 0 0 -4.3348 1.8595 -4.0184 H 0 0 0 0 0 0 -7.2827 -2.7225 -3.4356 H 0 0 0 0 0 0 -7.1228 -2.3991 -5.0844 H 0 0 0 0 0 0 -1.9815 5.1790 -1.3802 H 0 0 0 0 0 0 -3.1994 4.1539 -2.1112 H 0 0 0 0 0 0 -4.8722 4.9236 -0.5939 H 0 0 0 0 0 0 -3.8823 6.3772 -0.6721 H 0 0 0 0 0 0 -4.4107 4.6606 1.5989 H 0 0 0 0 0 0 -3.3487 6.0641 1.6138 H 0 0 0 0 0 0 -2.3841 3.5062 2.0129 H 0 0 0 0 0 0 -1.4353 4.7642 1.2323 H 0 0 0 0 0 0 -0.6527 3.0003 -1.5387 H 0 0 0 0 0 0 1.1427 1.8990 -1.0548 H 0 0 0 0 0 0 0.2337 0.8542 2.0179 H 0 0 0 0 0 0 1.6906 -0.0749 2.4199 H 0 0 0 0 0 0 -6.8497 -0.2465 -1.0748 H 0 0 0 0 0 0 -8.3973 3.2949 -1.3437 H 0 0 0 0 0 0 -8.3965 1.8221 -2.2739 H 0 0 0 0 0 0 -10.1129 3.0927 -3.3041 H 0 0 0 0 0 0 -10.7510 3.6632 -1.7744 H 0 0 0 0 0 0 -12.2446 1.8105 -2.8498 H 0 0 0 0 0 0 -13.2076 -0.5608 -2.2167 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 21 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 15 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 33 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03918132 > 24_S_23_33_26_25 > 26_R_32_24_28_27 > 17.5341 > 9.96724e-05 > 1 > 24_S_23_33_26_25 > 26_R_32_24_28_27 $$$$ ZINC03919009 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 1.8383 2.6409 4.8883 C 0 0 0 0 0 0 2.1668 2.4367 3.4796 N 0 0 0 0 0 0 1.1894 1.6308 2.7498 C 0 0 0 0 0 0 0.1181 2.5033 2.0731 C 0 0 0 0 0 0 -0.9289 1.6702 1.3093 C 0 0 2 0 0 0 -1.3958 0.9441 1.9761 H 0 0 0 0 0 0 -0.3437 0.9533 0.0603 C 0 0 0 0 0 0 -1.2712 1.2168 -1.0394 N 0 0 0 0 0 0 -2.1571 2.1438 -0.6734 C 0 0 0 0 0 0 -2.0367 2.4662 0.6628 C 0 0 0 0 0 0 -2.9308 3.4194 1.1600 C 0 0 0 0 0 0 -3.8337 3.9981 0.3503 N 0 0 0 0 0 0 -3.8201 3.6088 -0.9230 C 0 0 0 0 0 0 -3.0330 2.7147 -1.5062 N 0 0 0 0 0 0 -4.7231 4.2184 -1.7374 N 0 0 0 0 0 0 -2.9439 3.8036 2.4383 N 0 0 0 0 0 0 3.2861 2.9663 2.9068 C 0 0 0 0 0 0 3.4869 2.9274 1.5049 C 0 0 0 0 0 0 4.6429 3.4775 0.9181 C 0 0 0 0 0 0 5.6315 4.0913 1.7173 C 0 0 0 0 0 0 5.4490 4.1214 3.1145 C 0 0 0 0 0 0 4.2919 3.5711 3.7005 C 0 0 0 0 0 0 6.8810 4.6660 1.1062 C 0 0 0 0 0 0 7.9249 4.7247 1.7582 O 0 0 0 0 0 0 6.7320 5.1524 -0.1244 N 0 0 0 0 0 0 7.6691 5.9078 -0.9342 C 0 0 1 0 0 0 8.4476 6.3444 -0.3071 H 0 0 0 0 0 0 8.3088 5.0036 -2.0188 C 0 0 0 0 0 0 9.1882 3.8569 -1.4654 C 0 0 0 0 0 0 9.8070 2.9862 -2.5597 C 0 0 0 0 0 0 9.0290 2.3276 -3.2857 O 0 0 0 0 0 0 6.8185 7.0563 -1.5066 C 0 0 0 0 0 0 5.5881 6.8324 -1.6482 O 0 0 0 0 0 0 2.5262 2.0813 5.5233 H 0 0 0 0 0 0 1.9104 3.6979 5.1482 H 0 0 0 0 0 0 0.8240 2.3192 5.1263 H 0 0 0 0 0 0 0.7110 0.9269 3.4320 H 0 0 0 0 0 0 1.7007 1.0049 2.0177 H 0 0 0 0 0 0 0.5864 3.2179 1.3946 H 0 0 0 0 0 0 -0.3667 3.0978 2.8449 H 0 0 0 0 0 0 -0.2219 -0.1173 0.2295 H 0 0 0 0 0 0 0.6323 1.3611 -0.2094 H 0 0 0 0 0 0 -0.9533 1.2406 -1.9966 H 0 0 0 0 0 0 -4.5132 4.1562 -2.7192 H 0 0 0 0 0 0 -5.0871 5.0888 -1.3904 H 0 0 0 0 0 0 -3.4293 4.6671 2.6190 H 0 0 0 0 0 0 -2.0919 3.6661 2.9572 H 0 0 0 0 0 0 2.7635 2.4844 0.8408 H 0 0 0 0 0 0 4.7703 3.4250 -0.1547 H 0 0 0 0 0 0 6.2083 4.5734 3.7364 H 0 0 0 0 0 0 4.2059 3.6203 4.7737 H 0 0 0 0 0 0 5.8034 5.2962 -0.5099 H 0 0 0 0 0 0 7.5270 4.5857 -2.6548 H 0 0 0 0 0 0 8.9191 5.6249 -2.6752 H 0 0 0 0 0 0 9.9844 4.2657 -0.8442 H 0 0 0 0 0 0 8.5989 3.2011 -0.8271 H 0 0 0 0 0 0 11.0560 2.9559 -2.6347 O 0 5 0 0 0 0 7.3755 8.1529 -1.7264 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 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 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC03919009 > 5_S_7_10_4_6 > 26_S_25_32_28_27 > -115.247 > 4.92662e-05 > 1 > 5_S_7_10_4_6 > 26_S_25_32_28_27 $$$$ ZINC03919009 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 2.0347 1.6462 5.6401 C 0 0 0 0 0 0 2.3934 1.5662 4.2310 N 0 0 0 0 0 0 1.3803 0.9896 3.3374 C 0 0 0 0 0 0 0.6453 2.0887 2.5168 C 0 0 0 0 0 0 0.2675 1.7620 1.0505 C 0 0 2 0 0 0 -0.6630 1.1958 1.0044 H 0 0 0 0 0 0 1.3737 1.0285 0.2325 C 0 0 0 0 0 0 1.5790 1.7812 -1.0006 N 0 0 0 0 0 0 0.9435 2.9397 -0.9030 C 0 0 0 0 0 0 0.1307 3.0105 0.2053 C 0 0 0 0 0 0 -0.5704 4.1990 0.3922 C 0 0 0 0 0 0 -0.4479 5.2182 -0.4679 N 0 0 0 0 0 0 0.4322 5.1024 -1.4740 C 0 0 0 0 0 0 0.5808 6.1830 -2.2926 N 0 0 0 0 0 0 -1.3969 4.3926 1.4287 N 0 0 0 0 0 0 3.3378 2.3622 3.6739 C 0 0 0 0 0 0 4.0667 1.8962 2.5597 C 0 0 0 0 0 0 4.7260 2.8033 1.7130 C 0 0 0 0 0 0 4.6721 4.1884 1.9788 C 0 0 0 0 0 0 4.0968 4.6347 3.1871 C 0 0 0 0 0 0 3.4331 3.7252 4.0358 C 0 0 0 0 0 0 5.1529 5.1825 0.9625 C 0 0 0 0 0 0 5.7079 6.2287 1.3048 O 0 0 0 0 0 0 4.8423 4.8628 -0.2964 N 0 0 0 0 0 0 4.8920 5.7265 -1.4653 C 0 0 1 0 0 0 5.7049 6.4461 -1.3637 H 0 0 0 0 0 0 5.1021 4.8343 -2.7322 C 0 0 0 0 0 0 5.9639 3.5502 -2.5740 C 0 0 0 0 0 0 5.2035 2.3173 -2.0721 C 0 0 0 0 0 0 5.7715 1.2133 -2.1709 O 0 0 0 0 0 0 3.5463 6.4808 -1.5937 C 0 0 0 0 0 0 2.8230 6.6750 -0.5898 O 0 0 0 0 0 0 2.8963 1.9392 6.2420 H 0 0 0 0 0 0 1.2419 2.3785 5.7950 H 0 0 0 0 0 0 1.6891 0.6789 6.0058 H 0 0 0 0 0 0 0.6527 0.4107 3.9073 H 0 0 0 0 0 0 1.8715 0.2642 2.6904 H 0 0 0 0 0 0 1.2680 2.9799 2.4563 H 0 0 0 0 0 0 -0.2333 2.4107 3.0739 H 0 0 0 0 0 0 1.1087 -0.0072 0.0184 H 0 0 0 0 0 0 2.3336 1.0258 0.7446 H 0 0 0 0 0 0 2.5809 1.9099 -1.2844 H 0 0 0 0 0 0 1.5807 6.3135 -2.5601 H 0 0 0 0 0 0 0.3723 7.0290 -1.7944 H 0 0 0 0 0 0 -1.5711 5.3646 1.6273 H 0 0 0 0 0 0 -1.1913 3.8291 2.2365 H 0 0 0 0 0 0 4.0404 0.8550 2.2764 H 0 0 0 0 0 0 5.1959 2.4339 0.8112 H 0 0 0 0 0 0 4.0798 5.6931 3.4042 H 0 0 0 0 0 0 2.8926 4.1102 4.8859 H 0 0 0 0 0 0 4.3962 3.9644 -0.4811 H 0 0 0 0 0 0 4.1406 4.5195 -3.1420 H 0 0 0 0 0 0 5.5369 5.4598 -3.5109 H 0 0 0 0 0 0 6.3753 3.2803 -3.5459 H 0 0 0 0 0 0 6.8165 3.7335 -1.9211 H 0 0 0 0 0 0 4.0709 2.4847 -1.5615 O 0 5 0 0 0 0 3.0899 6.7411 -2.7324 O 0 5 0 0 0 0 1.0673 3.9609 -1.7502 N 0 3 0 0 0 0 1.7748 3.8907 -2.4880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 58 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 58 2 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 58 59 1 0 0 0 M CHG 3 56 -1 57 -1 58 1 M END > ZINC03919009 > 5_S_7_10_4_6 > 25_S_24_31_27_26 > -235.867 > 0.000116313 > 1 > 5_S_7_10_4_6 > 25_S_24_31_27_26 $$$$ ZINC03919137 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 3.0263 3.7913 2.8433 C 0 0 0 0 0 0 2.2785 2.5899 3.4455 C 0 0 1 0 0 0 1.6037 2.9755 4.2110 H 0 0 0 0 0 0 1.4267 1.8332 2.4059 C 0 0 0 0 0 0 0.2035 2.6198 1.9042 C 0 0 0 0 0 0 -0.6745 1.7983 0.9404 C 0 0 2 0 0 0 -0.9579 0.8470 1.3936 H 0 0 0 0 0 0 0.0000 1.5606 -0.4412 C 0 0 0 0 0 0 -0.9560 2.0242 -1.4464 N 0 0 0 0 0 0 -2.0094 2.5958 -0.8645 C 0 0 0 0 0 0 -1.9389 2.5002 0.5091 C 0 0 0 0 0 0 -3.0165 3.0228 1.2301 C 0 0 0 0 0 0 -4.0406 3.6158 0.5920 N 0 0 0 0 0 0 -3.9567 3.6723 -0.7355 C 0 0 0 0 0 0 -3.0051 3.1939 -1.5266 N 0 0 0 0 0 0 -4.9968 4.2801 -1.3675 N 0 0 0 0 0 0 -3.0973 2.9532 2.5610 N 0 0 0 0 0 0 3.2465 1.6431 4.1400 C 0 0 0 0 0 0 4.2420 0.9660 3.4024 C 0 0 0 0 0 0 5.1283 0.0810 4.0464 C 0 0 0 0 0 0 5.0407 -0.1332 5.4411 C 0 0 0 0 0 0 4.0390 0.5394 6.1738 C 0 0 0 0 0 0 3.1505 1.4240 5.5308 C 0 0 0 0 0 0 5.9637 -1.0960 6.1389 C 0 0 0 0 0 0 5.6091 -1.6607 7.1755 O 0 0 0 0 0 0 7.1732 -1.2154 5.5937 N 0 0 0 0 0 0 8.3369 -1.9292 6.0859 C 0 0 1 0 0 0 8.2472 -2.1036 7.1590 H 0 0 0 0 0 0 8.5085 -3.2808 5.3457 C 0 0 0 0 0 0 7.3652 -4.2967 5.5825 C 0 0 0 0 0 0 7.5774 -5.6298 4.8631 C 0 0 0 0 0 0 7.6457 -5.6115 3.6137 O 0 0 0 0 0 0 9.4995 -0.9452 5.8622 C 0 0 0 0 0 0 9.3697 -0.1207 4.9204 O 0 0 0 0 0 0 2.3414 4.5280 2.4260 H 0 0 0 0 0 0 3.6194 4.2955 3.6071 H 0 0 0 0 0 0 3.7089 3.4826 2.0513 H 0 0 0 0 0 0 1.0693 0.9098 2.8652 H 0 0 0 0 0 0 2.0524 1.5246 1.5679 H 0 0 0 0 0 0 0.5192 3.5399 1.4121 H 0 0 0 0 0 0 -0.3826 2.9252 2.7700 H 0 0 0 0 0 0 0.2386 0.5062 -0.5890 H 0 0 0 0 0 0 0.9266 2.1283 -0.5398 H 0 0 0 0 0 0 -0.6937 2.2751 -2.3862 H 0 0 0 0 0 0 -5.8332 4.3939 -0.8216 H 0 0 0 0 0 0 -5.0838 4.0856 -2.3501 H 0 0 0 0 0 0 -2.4365 2.4062 3.0896 H 0 0 0 0 0 0 -3.9426 3.2471 3.0221 H 0 0 0 0 0 0 4.3340 1.1140 2.3371 H 0 0 0 0 0 0 5.8767 -0.4400 3.4642 H 0 0 0 0 0 0 3.9591 0.3682 7.2380 H 0 0 0 0 0 0 2.3959 1.9267 6.1163 H 0 0 0 0 0 0 7.4861 -0.5535 4.8899 H 0 0 0 0 0 0 8.6168 -3.1007 4.2752 H 0 0 0 0 0 0 9.4484 -3.7342 5.6626 H 0 0 0 0 0 0 7.2512 -4.4845 6.6496 H 0 0 0 0 0 0 6.4182 -3.8892 5.2338 H 0 0 0 0 0 0 7.6287 -6.6630 5.5679 O 0 5 0 0 0 0 10.4607 -0.9729 6.6603 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 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 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 33 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC03919137 > 2_S_18_4_1_3 > 6_S_8_11_5_7 > 27_S_26_33_29_28 > -116.732 > 6.59392e-05 > 1 > 2_S_18_4_1_3 > 6_S_8_11_5_7 > 27_S_26_33_29_28 $$$$ ZINC03919137 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 3.9745 6.0634 4.3160 C 0 0 0 0 0 0 3.0031 4.8965 4.0862 C 0 0 1 0 0 0 2.1052 5.1101 4.6679 H 0 0 0 0 0 0 2.5743 4.7884 2.5932 C 0 0 0 0 0 0 1.5261 3.6973 2.2351 C 0 0 0 0 0 0 2.0752 2.2504 2.1218 C 0 0 2 0 0 0 2.5093 1.9242 3.0561 H 0 0 0 0 0 0 3.0916 2.0064 0.9773 C 0 0 0 0 0 0 2.7906 0.6891 0.4159 N 0 0 0 0 0 0 1.6299 0.2736 0.9192 C 0 0 0 0 0 0 1.1019 1.1412 1.8480 C 0 0 0 0 0 0 -0.0874 0.7688 2.4671 C 0 0 0 0 0 0 -0.7252 -0.3469 2.1016 N 0 0 0 0 0 0 -0.1236 -1.1757 1.2388 C 0 0 0 0 0 0 -0.7467 -2.3581 0.9783 N 0 0 0 0 0 0 -0.6459 1.4806 3.4536 N 0 0 0 0 0 0 3.5822 3.5883 4.5981 C 0 0 0 0 0 0 4.7141 3.0311 3.9632 C 0 0 0 0 0 0 5.0280 1.6747 4.1603 C 0 0 0 0 0 0 4.2408 0.8863 5.0254 C 0 0 0 0 0 0 3.2314 1.4903 5.8023 C 0 0 0 0 0 0 2.8951 2.8420 5.5825 C 0 0 0 0 0 0 4.3853 -0.6006 4.9967 C 0 0 0 0 0 0 4.7035 -1.2504 5.9906 O 0 0 0 0 0 0 4.0867 -1.0997 3.7985 N 0 0 0 0 0 0 4.5907 -2.3089 3.1836 C 0 0 1 0 0 0 5.2300 -2.8883 3.8516 H 0 0 0 0 0 0 3.4205 -3.1384 2.6082 C 0 0 0 0 0 0 2.3899 -3.6625 3.6378 C 0 0 0 0 0 0 0.9968 -3.7427 3.0261 C 0 0 0 0 0 0 0.0480 -3.1585 3.5917 O 0 0 0 0 0 0 5.3926 -1.7291 2.0063 C 0 0 0 0 0 0 4.8388 -0.7910 1.3722 O 0 0 0 0 0 0 3.5349 7.0104 4.0030 H 0 0 0 0 0 0 4.2318 6.1518 5.3720 H 0 0 0 0 0 0 4.9030 5.9296 3.7605 H 0 0 0 0 0 0 3.4542 4.6602 1.9618 H 0 0 0 0 0 0 2.1551 5.7521 2.3022 H 0 0 0 0 0 0 1.0673 3.9583 1.2806 H 0 0 0 0 0 0 0.7239 3.7444 2.9698 H 0 0 0 0 0 0 4.1229 2.0481 1.3312 H 0 0 0 0 0 0 2.9801 2.7472 0.1851 H 0 0 0 0 0 0 3.5808 0.0282 0.5921 H 0 0 0 0 0 0 -1.3669 -2.5647 1.7473 H 0 0 0 0 0 0 -0.0647 -3.1337 1.1097 H 0 0 0 0 0 0 0.0224 2.0127 3.9872 H 0 0 0 0 0 0 -1.2621 0.9190 4.0210 H 0 0 0 0 0 0 5.2622 3.5895 3.2188 H 0 0 0 0 0 0 5.8101 1.2102 3.5720 H 0 0 0 0 0 0 2.6491 0.8835 6.4815 H 0 0 0 0 0 0 2.0461 3.2640 6.0991 H 0 0 0 0 0 0 3.9768 -0.4193 3.0544 H 0 0 0 0 0 0 2.9111 -2.5370 1.8535 H 0 0 0 0 0 0 3.8247 -3.9899 2.0596 H 0 0 0 0 0 0 2.6826 -4.6426 4.0117 H 0 0 0 0 0 0 2.3373 -3.0012 4.5022 H 0 0 0 0 0 0 0.8694 -4.1953 1.8646 O 0 5 0 0 0 0 6.5401 -2.1623 1.7936 O 0 5 0 0 0 0 1.0086 -0.8636 0.5967 N 0 3 0 0 0 0 1.4697 -1.5175 -0.0383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 59 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 14 59 2 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 59 60 1 0 0 0 M CHG 3 57 -1 58 -1 59 1 M END > ZINC03919137 > 2_S_17_4_1_3 > 6_S_8_11_5_7 > 26_S_25_32_28_27 > -236.636 > 0.000132053 > 1 > 2_S_17_4_1_3 > 6_S_8_11_5_7 > 26_S_25_32_28_27 $$$$ ZINC03919243 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -7.0639 0.4966 -2.6264 C 0 0 0 0 0 0 -8.3701 0.0471 -2.9054 C 0 0 0 0 0 0 -9.4717 0.8573 -2.5812 C 0 0 0 0 0 0 -9.2700 2.1212 -2.0029 C 0 0 0 0 0 0 -7.9672 2.5659 -1.7120 C 0 0 0 0 0 0 -6.8495 1.7583 -2.0201 C 0 0 0 0 0 0 -5.5024 2.2661 -1.7052 C 0 0 0 0 0 0 -4.3348 1.6367 -1.9440 C 0 0 0 0 0 0 -3.0485 2.2492 -1.5824 C 0 0 0 0 0 0 -2.9321 3.3565 -1.0517 O 0 0 0 0 0 0 -2.0285 1.4411 -1.9103 O 0 0 0 0 0 0 -0.6843 1.8308 -1.6427 C 0 0 2 0 0 0 -0.5862 2.9168 -1.5981 H 0 0 0 0 0 0 0.1666 1.3184 -2.8137 C 0 0 0 0 0 0 1.6772 1.5481 -2.5973 C 0 0 0 0 0 0 2.1617 1.0511 -1.2121 C 0 0 0 0 0 0 1.2732 1.5180 -0.0435 C 0 0 2 0 0 0 1.5783 1.0004 0.8673 H 0 0 0 0 0 0 -0.2079 1.1953 -0.3171 C 0 0 0 0 0 0 -0.3293 0.1124 -0.3720 H 0 0 0 0 0 0 -0.9527 1.6641 0.7931 O 0 0 0 0 0 0 1.4035 2.9283 0.1187 O 0 0 0 0 0 0 2.2905 3.4486 0.9732 C 0 0 0 0 0 0 2.9280 2.8078 1.8111 O 0 0 0 0 0 0 2.4112 4.8976 0.7668 C 0 0 0 0 0 0 3.1879 5.6619 1.5594 C 0 0 0 0 0 0 3.3973 7.1138 1.4240 C 0 0 0 0 0 0 2.9360 7.8409 0.2996 C 0 0 0 0 0 0 3.1410 9.2323 0.2075 C 0 0 0 0 0 0 3.8051 9.9096 1.2466 C 0 0 0 0 0 0 4.2585 9.1970 2.3665 C 0 0 0 0 0 0 4.0589 7.8079 2.4615 C 0 0 0 0 0 0 4.8898 9.9040 3.3403 O 0 0 0 0 0 0 4.0253 11.2576 1.1984 O 0 0 0 0 0 0 2.4605 0.8216 -3.7007 C 0 0 0 0 0 0 2.3698 -0.4197 -3.7769 O 0 0 0 0 0 0 1.9944 2.9052 -2.7964 O 0 0 0 0 0 0 -10.3535 2.9133 -1.7619 O 0 0 0 0 0 0 -10.7471 0.4247 -2.7884 O 0 0 0 0 0 0 -6.2364 -0.1480 -2.8800 H 0 0 0 0 0 0 -8.5242 -0.9231 -3.3540 H 0 0 0 0 0 0 -7.8277 3.5382 -1.2626 H 0 0 0 0 0 0 -5.4672 3.2405 -1.2361 H 0 0 0 0 0 0 -4.2969 0.6639 -2.4074 H 0 0 0 0 0 0 -0.1505 1.7874 -3.7457 H 0 0 0 0 0 0 -0.0178 0.2497 -2.9396 H 0 0 0 0 0 0 3.1988 1.3456 -1.0483 H 0 0 0 0 0 0 2.1662 -0.0402 -1.2097 H 0 0 0 0 0 0 -0.8951 2.6094 0.7681 H 0 0 0 0 0 0 1.8504 5.3157 -0.0546 H 0 0 0 0 0 0 3.7241 5.1814 2.3669 H 0 0 0 0 0 0 2.4314 7.3415 -0.5139 H 0 0 0 0 0 0 2.7854 9.7611 -0.6639 H 0 0 0 0 0 0 4.4149 7.2794 3.3336 H 0 0 0 0 0 0 4.8923 10.8002 3.0245 H 0 0 0 0 0 0 3.7055 11.6445 0.3978 H 0 0 0 0 0 0 2.5835 2.7528 -3.5616 H 0 0 0 0 0 0 -10.9847 2.8156 -2.4596 H 0 0 0 0 0 0 -11.3071 0.7447 -2.0964 H 0 0 0 0 0 0 3.1332 1.5748 -4.4466 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 37 57 1 0 0 0 38 58 1 0 0 0 39 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC03919243 > 12_R_11_19_14_13 > 17_R_22_19_16_18 > -60.0595 > 8.90634e-05 > 1 > 12_R_11_19_14_13 > 17_R_22_19_16_18 $$$$ ZINC03919329 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 7.1396 6.5016 1.1131 C 0 0 0 0 0 0 6.3480 5.2254 1.3502 C 0 0 0 0 0 0 6.5007 4.3750 2.3950 C 0 0 0 0 0 0 5.6901 3.2474 2.3776 N 0 0 0 0 0 0 5.4431 2.2839 1.3100 C 0 0 1 0 0 0 6.2565 1.5633 1.2091 H 0 0 0 0 0 0 4.2854 1.7259 2.1542 C 0 0 1 0 0 0 4.4556 0.7069 2.5028 H 0 0 0 0 0 0 4.6429 2.8262 3.1577 C 0 0 0 0 0 0 4.1388 3.2675 4.1691 O 0 0 0 0 0 0 2.9796 1.9606 1.5547 N 0 0 0 0 0 0 2.3944 1.1913 0.6270 C 0 0 0 0 0 0 2.9007 0.1208 0.2765 O 0 0 0 0 0 0 1.1106 1.8036 0.0110 C 0 0 0 0 0 0 0.3144 1.2605 -0.8275 N 0 0 0 0 0 0 0.4235 -0.1372 -0.9128 O 0 0 0 0 0 0 -0.8697 -0.7071 -1.1902 C 0 0 1 0 0 0 -1.2369 -0.2598 -2.1146 H 0 0 0 0 0 0 -0.7611 -2.2157 -1.4402 C 0 0 0 0 0 0 0.4130 -2.9249 -1.0881 C 0 0 0 0 0 0 0.5154 -4.3101 -1.3340 C 0 0 0 0 0 0 -0.5657 -4.9884 -1.9242 C 0 0 0 0 0 0 -1.7380 -4.2988 -2.2667 C 0 0 0 0 0 0 -1.8338 -2.9150 -2.0379 C 0 0 0 0 0 0 -2.7783 -4.9982 -2.8111 O 0 0 0 0 0 0 -0.5407 -6.3225 -2.1825 O 0 0 0 0 0 0 -1.9626 -0.4460 -0.0982 C 0 0 0 0 0 0 -1.6288 0.0291 1.0153 O 0 0 0 0 0 0 0.7171 3.1580 0.5097 C 0 0 0 0 0 0 -0.5809 3.3817 0.9142 C 0 0 0 0 0 0 -0.8368 5.0029 1.4950 S 0 0 0 0 0 0 0.8554 5.3291 1.1672 C 0 0 0 0 0 0 1.5236 4.3037 0.6540 N 0 0 0 0 0 0 1.4384 6.5432 1.4502 N 0 0 0 0 0 0 5.2252 3.2277 -0.2692 S 0 0 0 0 0 0 5.2609 4.9622 0.3091 C 0 0 0 0 0 0 7.5241 4.3775 3.5902 C 0 0 0 0 0 0 7.7726 3.2601 4.0988 O 0 0 0 0 0 0 7.5327 6.5137 0.0972 H 0 0 0 0 0 0 6.4963 7.3702 1.2481 H 0 0 0 0 0 0 7.9891 6.6047 1.7845 H 0 0 0 0 0 0 2.5699 2.8678 1.7358 H 0 0 0 0 0 0 1.2382 -2.4008 -0.6249 H 0 0 0 0 0 0 1.4138 -4.8426 -1.0630 H 0 0 0 0 0 0 -2.7333 -2.3712 -2.2888 H 0 0 0 0 0 0 -3.5440 -4.4422 -2.8283 H 0 0 0 0 0 0 -1.4030 -6.4787 -2.5504 H 0 0 0 0 0 0 -1.3816 2.6463 0.9170 H 0 0 0 0 0 0 2.4439 6.5200 1.5387 H 0 0 0 0 0 0 0.9777 7.1000 2.1520 H 0 0 0 0 0 0 5.3932 5.6067 -0.5593 H 0 0 0 0 0 0 4.2949 5.2134 0.7466 H 0 0 0 0 0 0 -3.1546 -0.6693 -0.4235 O 0 5 0 0 0 0 8.0228 5.4763 3.9158 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 36 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 29 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 17 27 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 49 1 0 0 0 34 50 1 0 0 0 35 36 1 0 0 0 36 51 1 0 0 0 36 52 1 0 0 0 37 38 2 0 0 0 37 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC03919329 > 5_R_35_4_7_6 > 7_R_11_5_9_8 > 17_S_16_27_19_18 > 60.4484 > 6.2065e-05 > 1 > 5_R_35_4_7_6 > 7_R_11_5_9_8 > 17_S_16_27_19_18 $$$$ ZINC03919330 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 8.6486 5.8220 -0.6673 C 0 0 0 0 0 0 8.7214 4.8315 0.2391 C 0 0 0 0 0 0 7.6271 3.9471 0.6342 C 0 0 0 0 0 0 7.7258 3.1326 1.7192 C 0 0 0 0 0 0 6.6797 2.2384 1.9140 N 0 0 0 0 0 0 6.0875 1.2792 0.9888 C 0 0 1 0 0 0 6.6985 0.3816 0.8788 H 0 0 0 0 0 0 4.9515 1.0810 2.0061 C 0 0 1 0 0 0 4.9243 0.0786 2.4342 H 0 0 0 0 0 0 5.6825 2.1305 2.8494 C 0 0 0 0 0 0 5.4363 2.7453 3.8659 O 0 0 0 0 0 0 3.6692 1.5818 1.5314 N 0 0 0 0 0 0 2.8019 0.9090 0.7633 C 0 0 0 0 0 0 2.9941 -0.2762 0.4746 O 0 0 0 0 0 0 1.6226 1.7652 0.2352 C 0 0 0 0 0 0 0.6153 1.3684 -0.4428 N 0 0 0 0 0 0 0.3848 -0.0160 -0.3872 O 0 0 0 0 0 0 -1.0307 -0.2735 -0.4512 C 0 0 1 0 0 0 -1.4074 0.1759 -1.3708 H 0 0 0 0 0 0 -1.3101 -1.7778 -0.5460 C 0 0 0 0 0 0 -0.2954 -2.7220 -0.2556 C 0 0 0 0 0 0 -0.5516 -4.1052 -0.3591 C 0 0 0 0 0 0 -1.8309 -4.5436 -0.7441 C 0 0 0 0 0 0 -2.8471 -3.6181 -1.0232 C 0 0 0 0 0 0 -2.5873 -2.2392 -0.9372 C 0 0 0 0 0 0 -4.0858 -4.0832 -1.3654 O 0 0 0 0 0 0 -2.1516 -5.8596 -0.8566 O 0 0 0 0 0 0 -1.8731 0.3311 0.7235 C 0 0 0 0 0 0 -1.2890 0.7959 1.7334 O 0 0 0 0 0 0 1.6249 3.2091 0.6258 C 0 0 0 0 0 0 0.4826 3.7719 1.1523 C 0 0 0 0 0 0 0.6903 5.4472 1.5779 S 0 0 0 0 0 0 2.3493 5.3268 1.0205 C 0 0 0 0 0 0 2.6851 4.1327 0.5485 N 0 0 0 0 0 0 3.2294 6.3821 1.0975 N 0 0 0 0 0 0 5.8974 2.1302 -0.6432 S 0 0 0 0 0 0 6.3501 3.8494 -0.2144 C 0 0 0 0 0 0 8.8959 2.9173 2.7544 C 0 0 0 0 0 0 8.9367 1.7941 3.3076 O 0 0 0 0 0 0 7.7409 6.0738 -1.1910 H 0 0 0 0 0 0 9.5265 6.4088 -0.8903 H 0 0 0 0 0 0 9.6876 4.6825 0.6980 H 0 0 0 0 0 0 3.5096 2.5726 1.6596 H 0 0 0 0 0 0 0.6844 -2.3802 0.0502 H 0 0 0 0 0 0 0.2275 -4.8177 -0.1363 H 0 0 0 0 0 0 -3.3619 -1.5139 -1.1412 H 0 0 0 0 0 0 -4.6966 -3.3604 -1.3554 H 0 0 0 0 0 0 -3.0687 -5.8292 -1.1041 H 0 0 0 0 0 0 -0.4575 3.2551 1.3288 H 0 0 0 0 0 0 4.2052 6.1245 1.0679 H 0 0 0 0 0 0 3.0121 7.0881 1.7824 H 0 0 0 0 0 0 5.5309 4.2989 0.3461 H 0 0 0 0 0 0 6.4291 4.3967 -1.1499 H 0 0 0 0 0 0 -3.1174 0.3809 0.5626 O 0 5 0 0 0 0 9.7004 3.8600 2.9194 O 0 5 0 0 0 0 1 2 2 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 3 37 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 28 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 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 50 1 0 0 0 35 51 1 0 0 0 36 37 1 0 0 0 37 52 1 0 0 0 37 53 1 0 0 0 38 39 2 0 0 0 38 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC03919330 > 6_R_36_5_8_7 > 8_R_12_6_10_9 > 18_S_17_28_20_19 > 57.968 > 8.4543e-05 > 1 > 6_R_36_5_8_7 > 8_R_12_6_10_9 > 18_S_17_28_20_19 $$$$ ZINC03919341 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -9.0910 -9.5922 2.3010 C 0 0 0 0 0 0 -9.6764 -8.2135 2.7020 C 0 0 0 0 0 0 -9.6812 -8.0536 4.2426 C 0 0 0 0 0 0 -11.1463 -8.1447 2.1757 C 0 0 0 0 0 0 -11.4024 -8.6985 1.0797 O 0 0 0 0 0 0 -8.8868 -7.1504 2.1239 O 0 0 0 0 0 0 -7.5360 -7.2655 2.5221 N 0 0 0 0 0 0 -6.7261 -6.3788 2.0796 C 0 0 0 0 0 0 -5.2742 -6.6058 2.4073 C 0 0 0 0 0 0 -4.7654 -7.8877 2.4739 C 0 0 0 0 0 0 -3.0640 -7.9279 2.8508 S 0 0 0 0 0 0 -3.0955 -6.1781 2.9331 C 0 0 0 0 0 0 -4.2877 -5.6459 2.7040 N 0 0 0 0 0 0 -1.9754 -5.4284 3.2049 N 0 0 0 0 0 0 -7.0536 -5.1382 1.2042 C 0 0 0 0 0 0 -8.1877 -4.7653 0.9033 O 0 0 0 0 0 0 -5.9791 -4.4650 0.7743 N 0 0 0 0 0 0 -5.9932 -3.2391 -0.0092 C 0 0 1 0 0 0 -6.7600 -3.1892 -0.7832 H 0 0 0 0 0 0 -5.9114 -1.9759 0.8568 C 0 0 2 0 0 0 -6.7231 -1.2730 0.6635 H 0 0 0 0 0 0 -4.6725 -1.6377 0.1634 N 0 0 0 0 0 0 -4.5848 -2.8590 -0.4692 C 0 0 0 0 0 0 -3.6877 -3.4312 -1.0521 O 0 0 0 0 0 0 -3.7721 -0.5926 0.3731 C 0 0 0 0 0 0 -3.7332 -0.0276 1.6098 C 0 0 0 0 0 0 -4.6076 -0.4399 2.7923 C 0 0 0 0 0 0 -5.4762 -2.0330 2.6380 S 0 0 0 0 0 0 -2.9656 1.0541 1.9624 O 0 0 0 0 0 0 -3.2376 2.2650 1.2646 C 0 0 0 0 0 0 -2.1737 3.3049 1.5528 C 0 0 0 0 0 0 -0.8789 3.1561 1.0297 C 0 0 0 0 0 0 0.0873 4.1306 1.3164 C 0 0 0 0 0 0 -0.1639 5.2168 2.0774 N 0 0 0 0 0 0 -1.4063 5.3534 2.5805 C 0 0 0 0 0 0 -2.4436 4.4342 2.3504 C 0 0 0 0 0 0 -2.9788 -0.1934 -0.9267 C 0 0 0 0 0 0 -3.6106 -0.2947 -2.0020 O 0 0 0 0 0 0 -8.1385 -9.7969 2.7852 H 0 0 0 0 0 0 -9.7760 -10.3958 2.5722 H 0 0 0 0 0 0 -8.9425 -9.6415 1.2222 H 0 0 0 0 0 0 -9.9982 -7.0471 4.5164 H 0 0 0 0 0 0 -10.3792 -8.7527 4.7032 H 0 0 0 0 0 0 -8.7007 -8.2278 4.6809 H 0 0 0 0 0 0 -5.3130 -8.8052 2.3131 H 0 0 0 0 0 0 -2.0544 -4.4447 2.9832 H 0 0 0 0 0 0 -1.0827 -5.8350 2.9771 H 0 0 0 0 0 0 -5.0752 -4.7374 1.1433 H 0 0 0 0 0 0 -4.0014 -0.4601 3.6977 H 0 0 0 0 0 0 -5.3586 0.3372 2.9301 H 0 0 0 0 0 0 -4.2077 2.6388 1.5936 H 0 0 0 0 0 0 -3.3147 2.1568 0.1861 H 0 0 0 0 0 0 -0.6453 2.2930 0.4158 H 0 0 0 0 0 0 1.0896 4.0384 0.9252 H 0 0 0 0 0 0 -1.5804 6.2286 3.1889 H 0 0 0 0 0 0 -3.4213 4.5881 2.7805 H 0 0 0 0 0 0 -12.0191 -7.6188 2.9074 O 0 5 0 0 0 0 -1.8451 0.3066 -0.7608 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 5 2 0 0 0 4 57 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 28 1 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 2 0 0 0 25 37 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 55 1 0 0 0 36 56 1 0 0 0 37 38 2 0 0 0 37 58 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC03919341 > 18_R_17_20_23_19 > 20_R_28_22_18_21 > 26.3134 > 3.57828e-05 > 1 > 18_R_17_20_23_19 > 20_R_28_22_18_21 $$$$ ZINC03919343 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -1.6788 -0.6814 -0.0648 C 0 0 0 0 0 0 -2.4091 -1.0716 -1.2016 C 0 0 0 0 0 0 -1.9347 -2.1167 -2.0229 C 0 0 0 0 0 0 -0.7811 -2.8338 -1.6482 C 0 0 0 0 0 0 -0.0442 -2.4353 -0.5156 C 0 0 0 0 0 0 -0.4671 -1.3300 0.2513 C 0 0 0 0 0 0 0.4043 -0.8183 1.3849 C 0 0 0 0 0 0 0.1241 0.5295 1.7472 O 0 0 0 0 0 0 0.5966 1.6099 1.0177 C 0 0 0 0 0 0 1.4049 1.6464 -0.0894 C 0 0 0 0 0 0 1.7140 2.9064 -0.6406 N 0 0 0 0 0 0 1.4726 4.2512 -0.1127 C 0 0 1 0 0 0 2.1842 4.5225 0.6697 H 0 0 0 0 0 0 1.8704 4.8279 -1.4677 C 0 0 1 0 0 0 2.7102 5.5214 -1.4117 H 0 0 0 0 0 0 2.2255 3.3805 -1.8374 C 0 0 0 0 0 0 2.6978 2.8550 -2.8216 O 0 0 0 0 0 0 0.7261 5.2931 -2.2374 N 0 0 0 0 0 0 0.8564 5.9846 -3.3779 C 0 0 0 0 0 0 1.8296 6.7036 -3.6165 O 0 0 0 0 0 0 -0.1963 5.6097 -4.4225 C 0 0 0 0 0 0 -0.8761 6.3876 -5.1711 N 0 0 0 0 0 0 -0.7094 7.7578 -4.8883 O 0 0 0 0 0 0 -1.5496 8.4960 -5.7798 C 0 0 0 0 0 0 -1.5177 10.0120 -5.5241 C 0 0 0 0 0 0 -1.2163 10.7469 -6.4934 O 0 0 0 0 0 0 -0.3048 4.1373 -4.6008 C 0 0 0 0 0 0 0.2343 3.5221 -5.7077 C 0 0 0 0 0 0 0.2044 1.7848 -5.5741 S 0 0 0 0 0 0 -0.5979 1.9672 -4.0249 C 0 0 0 0 0 0 -0.8582 3.2249 -3.6858 N 0 0 0 0 0 0 -0.9471 0.8923 -3.2478 N 0 0 0 0 0 0 -0.2221 4.2534 0.5448 S 0 0 0 0 0 0 0.0330 2.8640 1.6810 C 0 0 0 0 0 0 2.0176 0.4740 -0.9274 C 0 0 0 0 0 0 3.0589 -0.0392 -0.4647 O 0 0 0 0 0 0 -2.5897 -2.3856 -3.3362 C 0 0 0 0 0 0 -3.0172 -3.4908 -3.6578 O 0 0 0 0 0 0 -2.6214 -1.3344 -4.1425 N 0 0 0 0 0 0 -2.0102 0.1624 0.5218 H 0 0 0 0 0 0 -3.2942 -0.5209 -1.4839 H 0 0 0 0 0 0 -0.4108 -3.6277 -2.2798 H 0 0 0 0 0 0 0.8916 -2.9225 -0.2846 H 0 0 0 0 0 0 1.4643 -0.9950 1.2181 H 0 0 0 0 0 0 0.1614 -1.4260 2.2560 H 0 0 0 0 0 0 -0.0998 4.7130 -2.1508 H 0 0 0 0 0 0 -1.2514 8.3119 -6.8124 H 0 0 0 0 0 0 -2.5860 8.1750 -5.6742 H 0 0 0 0 0 0 0.7135 3.9978 -6.5490 H 0 0 0 0 0 0 -1.2754 1.2179 -2.3511 H 0 0 0 0 0 0 -0.0658 0.4111 -2.9810 H 0 0 0 0 0 0 -0.9193 2.6314 2.1577 H 0 0 0 0 0 0 0.7201 3.1716 2.4687 H 0 0 0 0 0 0 -2.1023 -0.5006 -3.8400 H 0 0 0 0 0 0 -2.9847 -1.4207 -5.0719 H 0 0 0 0 0 0 -1.8703 10.4258 -4.3961 O 0 5 0 0 0 0 1.4030 0.1737 -1.9769 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 16 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 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 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 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 54 1 0 0 0 39 55 1 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC03919343 > 12_R_33_11_14_13 > 14_R_18_12_16_15 > 34.6655 > 0.000132274 > 1 > 12_R_33_11_14_13 > 14_R_18_12_16_15 $$$$ ZINC03919344 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.7120 6.6598 1.9233 C 0 0 0 0 0 0 -2.6770 5.3325 2.4134 O 0 0 0 0 0 0 -1.4293 4.7815 2.0795 N 0 0 0 0 0 0 -1.2420 3.5958 2.5213 C 0 0 0 0 0 0 0.0375 2.8933 2.2162 C 0 0 0 0 0 0 1.2361 3.3812 2.6847 C 0 0 0 0 0 0 2.5524 2.2741 2.4018 S 0 0 0 0 0 0 1.4183 1.2034 1.5995 C 0 0 0 0 0 0 0.1808 1.6846 1.5131 N 0 0 0 0 0 0 1.7880 -0.0258 1.1181 N 0 0 0 0 0 0 -2.1661 2.7976 3.4546 C 0 0 0 0 0 0 -2.7357 3.2798 4.4366 O 0 0 0 0 0 0 -2.1944 1.4891 3.1767 N 0 0 0 0 0 0 -2.1653 0.4556 4.2017 C 0 0 1 0 0 0 -2.8493 0.5947 5.0393 H 0 0 0 0 0 0 -2.2034 -0.9418 3.5843 C 0 0 2 0 0 0 -2.8148 -1.6389 4.1607 H 0 0 0 0 0 0 -0.7747 -1.0778 3.8754 N 0 0 0 0 0 0 -0.7107 0.1235 4.5584 C 0 0 0 0 0 0 0.1847 0.7410 5.0923 O 0 0 0 0 0 0 0.1782 -1.9904 3.3909 C 0 0 0 0 0 0 -0.1728 -2.8090 2.3526 C 0 0 0 0 0 0 -1.5534 -2.8039 1.7064 C 0 0 0 0 0 0 -2.4169 -1.2131 1.7922 S 0 0 0 0 0 0 0.5758 -3.7809 1.7153 O 0 0 0 0 0 0 1.8097 -4.2270 2.2633 C 0 0 0 0 0 0 2.2998 -5.4838 1.5673 C 0 0 0 0 0 0 2.0812 -5.6583 0.1857 C 0 0 0 0 0 0 2.5615 -6.8088 -0.4702 C 0 0 0 0 0 0 3.2803 -7.7927 0.2484 C 0 0 0 0 0 0 3.4833 -7.6214 1.6347 C 0 0 0 0 0 0 3.0047 -6.4684 2.2893 C 0 0 0 0 0 0 3.8035 -9.0190 -0.4377 C 0 0 0 0 0 0 3.8828 -10.1065 0.1218 O 0 0 0 0 0 0 4.2505 -8.8405 -1.6738 N 0 0 0 0 0 0 1.5399 -1.8737 4.1501 C 0 0 0 0 0 0 1.5435 -2.3013 5.3229 O 0 0 0 0 0 0 -3.6724 7.1126 2.1693 H 0 0 0 0 0 0 -2.5963 6.6861 0.8386 H 0 0 0 0 0 0 -1.9288 7.2699 2.3761 H 0 0 0 0 0 0 1.4054 4.2836 3.2496 H 0 0 0 0 0 0 0.9900 -0.6127 0.9392 H 0 0 0 0 0 0 2.3302 -0.5048 1.8540 H 0 0 0 0 0 0 -1.7015 1.2093 2.3336 H 0 0 0 0 0 0 -2.1601 -3.5605 2.2032 H 0 0 0 0 0 0 -1.4694 -3.0970 0.6598 H 0 0 0 0 0 0 2.5799 -3.4694 2.1263 H 0 0 0 0 0 0 1.7015 -4.4428 3.3271 H 0 0 0 0 0 0 1.5409 -4.9026 -0.3666 H 0 0 0 0 0 0 2.3651 -6.9285 -1.5249 H 0 0 0 0 0 0 4.0183 -8.3734 2.1973 H 0 0 0 0 0 0 3.1789 -6.3361 3.3480 H 0 0 0 0 0 0 4.2381 -7.9147 -2.0674 H 0 0 0 0 0 0 4.6453 -9.6301 -2.1546 H 0 0 0 0 0 0 2.4828 -1.3826 3.4890 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 19 1 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 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 53 1 0 0 0 35 54 1 0 0 0 36 37 2 0 0 0 36 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03919344 > 14_R_13_16_19_15 > 16_R_24_18_14_17 > -12.9891 > 9.68245e-05 > 1 > 14_R_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC03920288 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.5359 4.7010 -4.2976 C 0 0 0 0 0 0 4.3897 5.3922 -3.1161 C 0 0 0 0 0 0 3.0771 5.3312 -2.6151 N 0 0 0 0 0 0 2.3183 4.4842 -3.3023 C 0 0 0 0 0 0 3.0922 3.8229 -4.7312 S 0 0 0 0 0 0 1.0405 4.1505 -2.9257 N 0 0 0 0 0 0 5.5560 6.0577 -2.4688 C 0 0 0 0 0 0 6.1343 7.0313 -3.0569 N 0 0 0 0 0 0 7.1927 7.6056 -2.3248 O 0 0 0 0 0 0 7.7067 8.7040 -3.0833 C 0 0 0 0 0 0 8.8114 9.4822 -2.3491 C 0 0 0 0 0 0 8.5428 9.9695 -1.2273 O 0 0 0 0 0 0 5.9655 5.3744 -1.1611 C 0 0 0 0 0 0 7.0707 4.8625 -0.9685 O 0 0 0 0 0 0 4.9348 5.2031 -0.3223 N 0 0 0 0 0 0 4.7347 3.9789 0.4430 C 0 0 1 0 0 0 5.5853 3.6547 1.0429 H 0 0 0 0 0 0 3.4056 4.0084 1.2048 C 0 0 2 0 0 0 3.4900 3.6089 2.2169 H 0 0 0 0 0 0 2.8774 3.0298 0.2565 N 0 0 0 0 0 0 4.0696 2.8995 -0.4270 C 0 0 0 0 0 0 4.3893 2.2846 -1.4216 O 0 0 0 0 0 0 1.5622 2.6314 -0.0019 C 0 0 0 0 0 0 0.5190 3.3461 0.4822 C 0 0 0 0 0 0 0.6900 4.5964 1.3463 C 0 0 0 0 0 0 2.2838 5.4541 1.1579 S 0 0 0 0 0 0 -0.9233 2.8737 0.3001 C 0 0 2 0 0 0 -0.9647 1.7950 0.1469 H 0 0 0 0 0 0 -1.6447 3.5844 -0.8515 C 0 0 0 0 0 0 -3.1027 3.6046 -0.4190 C 0 0 0 0 0 0 -2.9848 3.5225 1.0902 C 0 0 0 0 0 0 -3.9091 3.7750 1.8602 O 0 0 0 0 0 0 -1.7464 3.1642 1.4228 O 0 0 0 0 0 0 1.4223 1.3197 -0.8296 C 0 0 0 0 0 0 2.0110 0.3181 -0.3751 O 0 0 0 0 0 0 5.4345 4.6021 -4.8859 H 0 0 0 0 0 0 0.8933 4.3933 -1.9589 H 0 0 0 0 0 0 0.8815 3.1414 -2.9898 H 0 0 0 0 0 0 8.1052 8.3468 -4.0334 H 0 0 0 0 0 0 6.9106 9.4144 -3.3063 H 0 0 0 0 0 0 4.0694 5.6566 -0.5906 H 0 0 0 0 0 0 -0.0981 5.3124 1.1141 H 0 0 0 0 0 0 0.5634 4.3091 2.3901 H 0 0 0 0 0 0 -1.2790 4.6047 -0.9729 H 0 0 0 0 0 0 -1.4930 3.0639 -1.7978 H 0 0 0 0 0 0 -3.6389 2.7291 -0.7841 H 0 0 0 0 0 0 -3.6221 4.5074 -0.7381 H 0 0 0 0 0 0 9.8922 9.6493 -2.9608 O 0 5 0 0 0 0 0.6507 1.4003 -1.8124 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 2 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 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 2 0 0 0 23 34 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 34 35 2 0 0 0 34 49 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC03920288 > 16_R_15_18_21_17 > 18_R_26_20_16_19 > 27_S_33_24_29_28 > 36.9303 > 7.72486e-05 > 1 > 16_R_15_18_21_17 > 18_R_26_20_16_19 > 27_S_33_24_29_28 $$$$ ZINC03920561 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.2285 -2.1240 -8.5299 C 0 0 0 0 0 0 -2.4880 -1.7299 -8.9277 C 0 0 0 0 0 0 -2.9467 -2.4491 -10.0449 N 0 0 0 0 0 0 -2.0857 -3.3817 -10.4301 C 0 0 0 0 0 0 -0.6072 -3.4390 -9.4874 S 0 0 0 0 0 0 -2.3181 -4.2381 -11.4820 N 0 0 0 0 0 0 -3.1747 -0.6049 -8.2339 C 0 0 0 0 0 0 -2.5169 0.5035 -8.1221 N 0 0 0 0 0 0 -3.2411 1.5790 -7.4906 O 0 0 0 0 0 0 -4.5653 -0.9954 -7.6828 C 0 0 0 0 0 0 -5.0474 -2.1290 -7.7465 O 0 0 0 0 0 0 -5.1626 -0.0093 -7.0215 N 0 0 0 0 0 0 -6.1964 -0.1161 -6.0061 C 0 0 1 0 0 0 -7.1288 -0.5746 -6.3347 H 0 0 0 0 0 0 -5.6762 -0.6439 -4.6596 C 0 0 2 0 0 0 -6.3253 -1.4119 -4.2359 H 0 0 0 0 0 0 -5.9234 0.6801 -4.0884 N 0 0 0 0 0 0 -6.3319 1.2246 -5.2900 C 0 0 0 0 0 0 -6.5502 2.3592 -5.6597 O 0 0 0 0 0 0 -5.4715 1.2743 -2.9042 C 0 0 0 0 0 0 -4.4630 0.6971 -2.1996 C 0 0 0 0 0 0 -3.9008 -0.6722 -2.5678 C 0 0 0 0 0 0 -3.9105 -1.0332 -4.3417 S 0 0 0 0 0 0 -3.8515 1.3875 -1.0798 C 0 0 0 0 0 0 -2.7526 2.1530 -1.2165 C 0 0 0 0 0 0 -2.0090 2.3745 -2.5233 C 0 0 0 0 0 0 -2.5769 3.4738 -3.2054 O 0 0 0 0 0 0 -2.9075 3.3623 -4.4867 C 0 0 0 0 0 0 -2.2851 2.7323 -5.3434 O 0 0 0 0 0 0 -4.0890 4.0139 -4.6710 N 0 0 0 0 0 0 -6.2631 2.5765 -2.5309 C 0 0 0 0 0 0 -7.4988 2.4315 -2.4176 O 0 0 0 0 0 0 -0.6459 -1.7077 -7.7222 H 0 0 0 0 0 0 -3.2770 -4.3007 -11.7880 H 0 0 0 0 0 0 -1.7957 -5.0989 -11.5061 H 0 0 0 0 0 0 -2.6179 1.9502 -6.8557 H 0 0 0 0 0 0 -4.6299 0.8607 -7.0352 H 0 0 0 0 0 0 -2.8795 -0.7676 -2.1995 H 0 0 0 0 0 0 -4.4962 -1.4286 -2.0569 H 0 0 0 0 0 0 -4.3112 1.2982 -0.1071 H 0 0 0 0 0 0 -2.3652 2.6767 -0.3566 H 0 0 0 0 0 0 -2.0601 1.4669 -3.1272 H 0 0 0 0 0 0 -0.9557 2.5666 -2.3213 H 0 0 0 0 0 0 -4.5897 3.8421 -5.5252 H 0 0 0 0 0 0 -4.6289 4.1251 -3.7908 H 0 0 0 0 0 0 -5.6000 3.6352 -2.4488 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 31 32 2 0 0 0 31 46 1 0 0 0 M CHG 1 46 -1 M END > ZINC03920561 > 13_R_12_15_18_14 > 15_R_23_17_13_16 > -36.428 > 0.000206156 > 1 > 13_R_12_15_18_14 > 15_R_23_17_13_16 $$$$ ZINC03920566 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.6557 0.0558 -5.6707 C 0 0 0 0 0 0 -1.6775 -0.8591 -6.0267 O 0 0 0 0 0 0 -1.5493 -1.1593 -7.3934 N 0 0 0 0 0 0 -2.6239 -1.5161 -8.0052 C 0 0 0 0 0 0 -2.5108 -1.8430 -9.4507 C 0 0 0 0 0 0 -2.0710 -0.8947 -10.3489 C 0 0 0 0 0 0 -2.0003 -1.5058 -11.9781 S 0 0 0 0 0 0 -2.5428 -3.0579 -11.3651 C 0 0 0 0 0 0 -2.7440 -3.0906 -10.0542 N 0 0 0 0 0 0 -2.7341 -4.1444 -12.1876 N 0 0 0 0 0 0 -4.0689 -1.5994 -7.4771 C 0 0 0 0 0 0 -5.0424 -1.8250 -8.1999 O 0 0 0 0 0 0 -4.1973 -1.3503 -6.1734 N 0 0 0 0 0 0 -5.4369 -0.9762 -5.5098 C 0 0 1 0 0 0 -6.3324 -1.4900 -5.8610 H 0 0 0 0 0 0 -5.2953 -0.9708 -3.9852 C 0 0 2 0 0 0 -6.0603 -1.5630 -3.4807 H 0 0 0 0 0 0 -5.5973 0.4535 -4.0032 N 0 0 0 0 0 0 -5.5656 0.5446 -5.3789 C 0 0 0 0 0 0 -5.5288 1.4840 -6.1472 O 0 0 0 0 0 0 -5.5351 1.4160 -2.9976 C 0 0 0 0 0 0 -4.7518 1.1967 -1.9087 C 0 0 0 0 0 0 -4.0262 -0.1302 -1.6755 C 0 0 0 0 0 0 -3.6696 -1.1241 -3.1567 S 0 0 0 0 0 0 -4.5822 2.2262 -0.8997 C 0 0 0 0 0 0 -3.5915 3.1366 -0.9388 C 0 0 0 0 0 0 -2.5158 3.2039 -2.0080 C 0 0 0 0 0 0 -2.9562 4.0311 -3.0650 O 0 0 0 0 0 0 -2.8502 3.6019 -4.3159 C 0 0 0 0 0 0 -1.9050 2.9652 -4.7765 O 0 0 0 0 0 0 -3.9981 3.9285 -4.9713 N 0 0 0 0 0 0 -6.5137 2.6156 -3.2631 C 0 0 0 0 0 0 -7.6756 2.2910 -3.5906 O 0 0 0 0 0 0 -0.7307 0.9799 -6.2469 H 0 0 0 0 0 0 -0.7571 0.3209 -4.6176 H 0 0 0 0 0 0 0.3363 -0.3727 -5.8179 H 0 0 0 0 0 0 -1.7991 0.1281 -10.1359 H 0 0 0 0 0 0 -3.2896 -4.8904 -11.7978 H 0 0 0 0 0 0 -2.8832 -3.9610 -13.1670 H 0 0 0 0 0 0 -3.3284 -1.1179 -5.6922 H 0 0 0 0 0 0 -3.0882 0.0529 -1.1515 H 0 0 0 0 0 0 -4.6477 -0.7290 -1.0101 H 0 0 0 0 0 0 -5.2995 2.2740 -0.0945 H 0 0 0 0 0 0 -3.5498 3.9011 -0.1790 H 0 0 0 0 0 0 -2.2974 2.1944 -2.3616 H 0 0 0 0 0 0 -1.5949 3.6018 -1.5829 H 0 0 0 0 0 0 -4.1824 3.4288 -5.8249 H 0 0 0 0 0 0 -4.7857 4.1200 -4.3245 H 0 0 0 0 0 0 -6.0386 3.7701 -3.1794 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 19 1 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 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 33 2 0 0 0 32 49 1 0 0 0 M CHG 1 49 -1 M END > ZINC03920566 > 14_R_13_16_19_15 > 16_R_24_18_14_17 > -43.0762 > 6.1764e-05 > 1 > 14_R_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC03922083 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -9.5834 7.9511 -4.7419 C 0 0 0 0 0 0 -8.5432 6.9947 -4.8336 O 0 0 0 0 0 0 -8.5957 6.1862 -3.6865 N 0 0 0 0 0 0 -7.6475 5.3306 -3.5930 C 0 0 0 0 0 0 -7.6513 4.3856 -2.4379 C 0 0 0 0 0 0 -7.5972 4.8365 -1.1629 N 0 0 0 0 0 0 -7.6067 3.8214 -0.3169 C 0 0 0 0 0 0 -7.7083 2.2783 -1.0984 S 0 0 0 0 0 0 -7.7531 3.0436 -2.6037 N 0 0 0 0 0 0 -7.5458 4.0330 0.9989 N 0 0 0 0 0 0 -6.4328 5.2059 -4.5298 C 0 0 0 0 0 0 -5.8595 6.1737 -5.0367 O 0 0 0 0 0 0 -5.9918 3.9553 -4.7206 N 0 0 0 0 0 0 -4.7275 3.6313 -5.3644 C 0 0 1 0 0 0 -4.5424 4.1487 -6.3068 H 0 0 0 0 0 0 -3.5426 3.6933 -4.3895 C 0 0 2 0 0 0 -2.7254 4.3184 -4.7530 H 0 0 0 0 0 0 -3.3325 2.2730 -4.6261 N 0 0 0 0 0 0 -4.4655 2.1257 -5.3947 C 0 0 0 0 0 0 -5.0481 1.1554 -5.8267 O 0 0 0 0 0 0 -2.4374 1.3830 -4.0441 C 0 0 0 0 0 0 -1.9054 1.6676 -2.8264 C 0 0 0 0 0 0 -2.2954 2.9025 -2.0056 C 0 0 0 0 0 0 -3.7508 3.8424 -2.5750 S 0 0 0 0 0 0 -0.7748 0.8567 -2.1770 C 0 0 0 0 0 0 0.3392 0.5739 -3.1213 N 0 3 0 0 0 0 0.7554 -0.7098 -3.2838 C 0 0 0 0 0 0 1.6897 -1.0439 -4.2860 C 0 0 0 0 0 0 2.1724 -0.0322 -5.1380 C 0 0 0 0 0 0 3.0504 -0.3375 -6.1991 C 0 0 0 0 0 0 3.4899 0.6880 -7.0529 C 0 0 0 0 0 0 3.0990 2.0214 -6.8239 C 0 0 0 0 0 0 2.2256 2.3357 -5.7684 C 0 0 0 0 0 0 1.7539 1.3063 -4.9253 C 0 0 0 0 0 0 0.8436 1.5802 -3.8834 C 0 0 0 0 0 0 3.5965 3.0070 -7.6200 O 0 0 0 0 0 0 4.2883 0.4026 -8.1193 O 0 0 0 0 0 0 -2.0207 0.2251 -5.0031 C 0 0 0 0 0 0 -1.9170 -0.8978 -4.4665 O 0 0 0 0 0 0 -10.5628 7.4719 -4.6982 H 0 0 0 0 0 0 -9.4625 8.5854 -3.8622 H 0 0 0 0 0 0 -9.5645 8.5943 -5.6217 H 0 0 0 0 0 0 -7.7236 3.2830 1.6497 H 0 0 0 0 0 0 -7.6375 4.9744 1.3502 H 0 0 0 0 0 0 -6.4818 3.1793 -4.2930 H 0 0 0 0 0 0 -2.4804 2.6042 -0.9733 H 0 0 0 0 0 0 -1.4450 3.5838 -1.9919 H 0 0 0 0 0 0 -0.3388 1.3839 -1.3278 H 0 0 0 0 0 0 -1.1891 -0.0839 -1.8106 H 0 0 0 0 0 0 0.2393 -1.4611 -2.7002 H 0 0 0 0 0 0 1.9425 -2.0808 -4.4492 H 0 0 0 0 0 0 3.3556 -1.3548 -6.3874 H 0 0 0 0 0 0 1.9097 3.3584 -5.6304 H 0 0 0 0 0 0 0.4252 2.5601 -3.7144 H 0 0 0 0 0 0 4.3816 2.7231 -8.0676 H 0 0 0 0 0 0 3.9182 0.7389 -8.9245 H 0 0 0 0 0 0 -1.5117 0.6176 -6.0747 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 2 0 0 0 5 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 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 19 1 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 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 35 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 37 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 35 54 1 0 0 0 36 55 1 0 0 0 37 56 1 0 0 0 38 39 2 0 0 0 38 57 1 0 0 0 M CHG 2 26 1 57 -1 M END > ZINC03922083 > 14_R_13_16_19_15 > 16_R_24_18_14_17 > -20.6729 > 6.87974e-05 > 1 > 14_R_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC03922491 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 7.5023 0.4410 3.3612 C 0 0 0 0 0 0 8.0812 0.7230 4.6138 C 0 0 0 0 0 0 7.7368 -0.0421 5.7524 C 0 0 0 0 0 0 6.8206 -1.1069 5.6099 C 0 0 0 0 0 0 6.2416 -1.3921 4.3577 C 0 0 0 0 0 0 6.5803 -0.6176 3.2291 C 0 0 0 0 0 0 5.9554 -0.9201 1.8838 C 0 0 0 0 0 0 4.5692 -0.2767 1.7394 C 0 0 0 0 0 0 3.9289 -0.5718 0.3752 C 0 0 0 0 0 0 2.5601 0.0814 0.2218 C 0 0 0 0 0 0 1.4466 -0.7099 0.5469 C 0 0 0 0 0 0 0.1695 -0.1674 0.3940 C 0 0 0 0 0 0 -0.0503 1.0704 -0.0646 N 0 0 0 0 0 0 1.0002 1.8561 -0.3676 C 0 0 0 0 0 0 2.3254 1.4162 -0.2275 C 0 0 0 0 0 0 3.3141 2.3762 -0.5614 C 0 0 0 0 0 0 3.0042 3.5908 -1.0134 N 0 0 0 0 0 0 1.7224 3.8592 -1.1141 C 0 0 0 0 0 0 0.7055 3.0871 -0.8175 N 0 0 0 0 0 0 1.4109 5.1039 -1.5714 N 0 0 0 0 0 0 4.6352 2.1940 -0.4626 N 0 0 0 0 0 0 8.3623 0.2355 7.0930 C 0 0 0 0 0 0 8.4736 -0.6635 7.9286 O 0 0 0 0 0 0 8.6959 1.5070 7.3068 N 0 0 0 0 0 0 9.1601 2.1443 8.5246 C 0 0 1 0 0 0 8.8950 1.5398 9.3930 H 0 0 0 0 0 0 10.6946 2.3618 8.4822 C 0 0 0 0 0 0 11.5298 1.0593 8.4478 C 0 0 0 0 0 0 13.0395 1.3048 8.4328 C 0 0 0 0 0 0 13.7121 0.8133 9.3670 O 0 0 0 0 0 0 8.3475 3.4504 8.5900 C 0 0 0 0 0 0 7.9584 3.9303 7.4933 O 0 0 0 0 0 0 7.7779 1.0442 2.5090 H 0 0 0 0 0 0 8.7965 1.5301 4.7001 H 0 0 0 0 0 0 6.5654 -1.7028 6.4748 H 0 0 0 0 0 0 5.5390 -2.2072 4.2730 H 0 0 0 0 0 0 5.8863 -2.0023 1.7661 H 0 0 0 0 0 0 6.6213 -0.5679 1.0948 H 0 0 0 0 0 0 4.6505 0.7983 1.9002 H 0 0 0 0 0 0 3.9152 -0.6445 2.5314 H 0 0 0 0 0 0 3.8110 -1.6518 0.2763 H 0 0 0 0 0 0 4.5853 -0.3057 -0.4521 H 0 0 0 0 0 0 1.5607 -1.7212 0.9144 H 0 0 0 0 0 0 -0.7077 -0.7491 0.6360 H 0 0 0 0 0 0 2.1529 5.7827 -1.5275 H 0 0 0 0 0 0 0.4730 5.4156 -1.3831 H 0 0 0 0 0 0 5.1779 3.0419 -0.5370 H 0 0 0 0 0 0 4.9633 1.5564 0.2453 H 0 0 0 0 0 0 8.3636 2.2360 6.6824 H 0 0 0 0 0 0 10.9532 2.9809 7.6221 H 0 0 0 0 0 0 10.9885 2.9409 9.3584 H 0 0 0 0 0 0 11.2808 0.4365 9.3063 H 0 0 0 0 0 0 11.2889 0.4783 7.5596 H 0 0 0 0 0 0 13.5146 1.9452 7.4684 O 0 5 0 0 0 0 8.0617 3.9142 9.7144 O 0 5 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 22 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC03922491 > 25_S_24_31_27_26 > -149.524 > 0.000104995 > 1 > 25_S_24_31_27_26 $$$$ ZINC03922491 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 7.4171 -1.3087 3.1358 C 0 0 0 0 0 0 7.5334 -0.4942 4.2729 C 0 0 0 0 0 0 6.4005 -0.1922 5.0575 C 0 0 0 0 0 0 5.1632 -0.7930 4.7468 C 0 0 0 0 0 0 5.0443 -1.6195 3.6106 C 0 0 0 0 0 0 6.1649 -1.8467 2.7815 C 0 0 0 0 0 0 6.0363 -2.6343 1.4946 C 0 0 0 0 0 0 5.0318 -2.0261 0.4990 C 0 0 0 0 0 0 5.1442 -0.4914 0.2809 C 0 0 0 0 0 0 4.0701 0.3282 1.0163 C 0 0 0 0 0 0 2.7398 -0.0513 0.7436 C 0 0 0 0 0 0 1.6962 0.6298 1.3699 C 0 0 0 0 0 0 1.8919 1.6594 2.2004 N 0 0 0 0 0 0 3.1466 2.0591 2.4455 C 0 0 0 0 0 0 4.2676 1.4474 1.8936 C 0 0 0 0 0 0 5.4965 2.0513 2.2770 C 0 0 0 0 0 0 5.5308 3.1501 3.0282 N 0 0 0 0 0 0 4.4207 3.6170 3.5580 C 0 0 0 0 0 0 4.4626 4.7331 4.3313 N 0 0 0 0 0 0 6.7007 1.6485 1.8699 N 0 0 0 0 0 0 6.5127 0.7733 6.1981 C 0 0 0 0 0 0 6.0165 0.5202 7.2964 O 0 0 0 0 0 0 7.1600 1.8963 5.8807 N 0 0 0 0 0 0 7.3948 3.0718 6.7027 C 0 0 1 0 0 0 7.5850 2.7743 7.7341 H 0 0 0 0 0 0 8.6294 3.8156 6.0972 C 0 0 0 0 0 0 9.8335 2.9458 5.6341 C 0 0 0 0 0 0 9.7381 2.3711 4.2136 C 0 0 0 0 0 0 10.7544 1.8112 3.7581 O 0 0 0 0 0 0 6.1515 3.9911 6.6468 C 0 0 0 0 0 0 5.0027 3.4915 6.5965 O 0 0 0 0 0 0 8.2966 -1.4790 2.5304 H 0 0 0 0 0 0 8.4958 -0.0648 4.5169 H 0 0 0 0 0 0 4.3032 -0.5795 5.3663 H 0 0 0 0 0 0 4.0831 -2.0431 3.3619 H 0 0 0 0 0 0 5.7560 -3.6602 1.7360 H 0 0 0 0 0 0 7.0164 -2.6951 1.0188 H 0 0 0 0 0 0 4.0279 -2.3098 0.8091 H 0 0 0 0 0 0 5.1852 -2.5266 -0.4574 H 0 0 0 0 0 0 4.9842 -0.2901 -0.7789 H 0 0 0 0 0 0 6.1702 -0.1842 0.4424 H 0 0 0 0 0 0 2.5108 -0.8598 0.0640 H 0 0 0 0 0 0 0.6678 0.3524 1.1915 H 0 0 0 0 0 0 5.4093 5.0934 4.3982 H 0 0 0 0 0 0 4.4462 4.4187 5.3207 H 0 0 0 0 0 0 7.4459 2.1298 2.4134 H 0 0 0 0 0 0 6.8607 0.6733 2.0667 H 0 0 0 0 0 0 7.5469 1.9872 4.9367 H 0 0 0 0 0 0 8.3232 4.4150 5.2374 H 0 0 0 0 0 0 8.9773 4.5420 6.8309 H 0 0 0 0 0 0 10.7342 3.5580 5.6515 H 0 0 0 0 0 0 10.0054 2.1287 6.3337 H 0 0 0 0 0 0 8.6346 2.4176 3.6197 O 0 5 0 0 0 0 6.2895 5.2080 6.3960 O 0 5 0 0 0 0 3.2382 3.1189 3.2403 N 0 3 0 0 0 0 2.3860 3.5039 3.6356 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 55 2 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 M CHG 3 53 -1 54 -1 55 1 M END > ZINC03922491 > 24_S_23_30_26_25 > -313.423 > 0.000124946 > 1 > 24_S_23_30_26_25 $$$$ ZINC03922493 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.6437 0.6121 -1.8623 C 0 0 0 0 0 0 -2.2929 1.0044 -3.0491 C 0 0 0 0 0 0 -1.8438 2.1333 -3.7728 C 0 0 0 0 0 0 -0.7189 2.8453 -3.3022 C 0 0 0 0 0 0 -0.0683 2.4550 -2.1147 C 0 0 0 0 0 0 -0.5313 1.3380 -1.3892 C 0 0 0 0 0 0 0.1509 0.9273 -0.1004 C 0 0 0 0 0 0 -0.5106 1.5805 1.1211 C 0 0 0 0 0 0 0.1470 1.1655 2.4476 C 0 0 0 0 0 0 -0.5559 1.7491 3.6944 C 0 0 2 0 0 0 -1.6298 1.5722 3.6209 H 0 0 0 0 0 0 -0.3580 3.2600 3.7544 C 0 0 0 0 0 0 0.3568 3.8409 4.7318 C 0 0 0 0 0 0 0.9143 3.1056 5.7642 N 0 0 0 0 0 0 0.6566 1.7994 5.9490 C 0 0 0 0 0 0 -0.0854 1.0748 4.9923 C 0 0 0 0 0 0 -0.3714 -0.2549 5.3437 C 0 0 0 0 0 0 0.0677 -0.8003 6.4861 N 0 0 0 0 0 0 0.7816 -0.0128 7.2715 C 0 0 0 0 0 0 1.0975 1.2562 7.0932 N 0 0 0 0 0 0 1.2237 -0.5746 8.4284 N 0 0 0 0 0 0 -1.1116 -1.0572 4.5738 N 0 0 0 0 0 0 -2.5225 2.5580 -5.0471 C 0 0 0 0 0 0 -1.8908 3.1491 -5.9248 O 0 0 0 0 0 0 -3.8317 2.3166 -5.0945 N 0 0 0 0 0 0 -4.8094 2.7508 -6.0750 C 0 0 1 0 0 0 -4.4233 3.5946 -6.6483 H 0 0 0 0 0 0 -5.1821 1.5894 -7.0319 C 0 0 0 0 0 0 -4.0178 1.0876 -7.9195 C 0 0 0 0 0 0 -4.4234 -0.0309 -8.8813 C 0 0 0 0 0 0 -4.8758 -1.0878 -8.3871 O 0 0 0 0 0 0 -5.9893 3.2555 -5.2241 C 0 0 0 0 0 0 -6.1291 2.7373 -4.0858 O 0 0 0 0 0 0 -2.0114 -0.2462 -1.3201 H 0 0 0 0 0 0 -3.1414 0.4358 -3.4057 H 0 0 0 0 0 0 -0.3644 3.7004 -3.8600 H 0 0 0 0 0 0 0.7821 3.0209 -1.7658 H 0 0 0 0 0 0 0.1172 -0.1595 -0.0153 H 0 0 0 0 0 0 1.2057 1.1997 -0.1511 H 0 0 0 0 0 0 -0.4706 2.6634 1.0025 H 0 0 0 0 0 0 -1.5685 1.3143 1.1384 H 0 0 0 0 0 0 0.1407 0.0770 2.4905 H 0 0 0 0 0 0 1.1992 1.4544 2.4486 H 0 0 0 0 0 0 -0.8001 3.8583 2.9685 H 0 0 0 0 0 0 0.5189 4.9073 4.7908 H 0 0 0 0 0 0 1.4316 3.5590 6.5004 H 0 0 0 0 0 0 1.5133 0.0639 9.1485 H 0 0 0 0 0 0 0.7751 -1.4342 8.6956 H 0 0 0 0 0 0 -1.4565 -0.7546 3.6760 H 0 0 0 0 0 0 -1.2586 -2.0179 4.8374 H 0 0 0 0 0 0 -4.3314 2.0506 -4.2514 H 0 0 0 0 0 0 -5.5848 0.7548 -6.4562 H 0 0 0 0 0 0 -5.9963 1.9186 -7.6785 H 0 0 0 0 0 0 -3.6070 1.9166 -8.4947 H 0 0 0 0 0 0 -3.2082 0.7049 -7.3008 H 0 0 0 0 0 0 -4.2395 0.1663 -10.1036 O 0 5 0 0 0 0 -6.6884 4.1880 -5.6751 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC03922493 > 10_R_16_12_9_11 > 26_S_25_32_28_27 > -125.518 > 8.617e-05 > 1 > 10_R_16_12_9_11 > 26_S_25_32_28_27 $$$$ ZINC03922493 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 1.0239 1.2132 -1.7213 C 0 0 0 0 0 0 -0.2082 1.0098 -2.3709 C 0 0 0 0 0 0 -1.0233 2.1134 -2.7146 C 0 0 0 0 0 0 -0.5286 3.4207 -2.5128 C 0 0 0 0 0 0 0.7024 3.6260 -1.8609 C 0 0 0 0 0 0 1.4516 2.5207 -1.4099 C 0 0 0 0 0 0 2.6435 2.7373 -0.4961 C 0 0 0 0 0 0 2.1862 3.1033 0.9333 C 0 0 0 0 0 0 1.3401 2.0049 1.6166 C 0 0 0 0 0 0 0.4654 2.5059 2.7927 C 0 0 2 0 0 0 0.5425 3.5899 2.8859 H 0 0 0 0 0 0 0.9675 1.9212 4.1069 C 0 0 0 0 0 0 0.2196 1.0733 4.8320 C 0 0 0 0 0 0 -1.0622 0.7163 4.4457 N 0 0 0 0 0 0 -1.6978 1.2759 3.3966 C 0 0 0 0 0 0 -1.0257 2.1951 2.5712 C 0 0 0 0 0 0 -1.8080 2.7770 1.5623 C 0 0 0 0 0 0 -3.0981 2.4585 1.4525 N 0 3 0 0 0 0 -3.6293 1.4989 2.2055 C 0 0 0 0 0 0 -4.9228 1.1283 1.9904 N 0 0 0 0 0 0 -1.3326 3.6715 0.6949 N 0 0 0 0 0 0 -2.4198 1.9220 -3.2392 C 0 0 0 0 0 0 -2.9892 2.8238 -3.8537 O 0 0 0 0 0 0 -3.0173 0.7993 -2.8346 N 0 0 0 0 0 0 -4.4418 0.6433 -2.6017 C 0 0 1 0 0 0 -5.0438 1.4044 -3.1011 H 0 0 0 0 0 0 -4.8752 -0.7853 -3.0024 C 0 0 0 0 0 0 -4.7659 -1.0711 -4.5152 C 0 0 0 0 0 0 -5.1116 -2.5178 -4.8632 C 0 0 0 0 0 0 -6.1408 -3.0061 -4.3470 O 0 0 0 0 0 0 -4.5401 0.7786 -1.0769 C 0 0 0 0 0 0 -3.8331 0.0327 -0.3601 O 0 0 0 0 0 0 1.5979 0.3556 -1.4015 H 0 0 0 0 0 0 -0.5466 -0.0009 -2.5544 H 0 0 0 0 0 0 -1.1304 4.2698 -2.8067 H 0 0 0 0 0 0 1.0308 4.6339 -1.6526 H 0 0 0 0 0 0 3.2650 1.8410 -0.4783 H 0 0 0 0 0 0 3.2638 3.5339 -0.9090 H 0 0 0 0 0 0 3.0558 3.3246 1.5527 H 0 0 0 0 0 0 1.6161 4.0313 0.8798 H 0 0 0 0 0 0 0.6840 1.5324 0.8877 H 0 0 0 0 0 0 1.9977 1.1936 1.9335 H 0 0 0 0 0 0 1.9645 2.1932 4.4283 H 0 0 0 0 0 0 0.5564 0.6304 5.7587 H 0 0 0 0 0 0 -1.6024 0.0597 4.9880 H 0 0 0 0 0 0 -5.0513 0.1400 2.1165 H 0 0 0 0 0 0 -5.1634 1.3231 0.9957 H 0 0 0 0 0 0 -0.3427 3.5969 0.5043 H 0 0 0 0 0 0 -1.8546 3.7832 -0.1639 H 0 0 0 0 0 0 -2.4919 0.1947 -2.2223 H 0 0 0 0 0 0 -4.2930 -1.5314 -2.4587 H 0 0 0 0 0 0 -5.9102 -0.9428 -2.6948 H 0 0 0 0 0 0 -5.4344 -0.4181 -5.0739 H 0 0 0 0 0 0 -3.7557 -0.8678 -4.8690 H 0 0 0 0 0 0 -4.3395 -3.1134 -5.6452 O 0 5 0 0 0 0 -5.1980 1.7057 -0.5513 O 0 5 0 0 0 0 -2.9783 0.9370 3.2215 N 0 0 0 0 0 0 -3.6630 2.7852 0.6548 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 22 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 57 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 58 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 57 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 M CHG 3 18 1 55 -1 56 -1 M END > ZINC03922493 > 10_R_16_12_9_11 > 25_S_24_31_27_26 > -224.147 > 6.42597e-05 > 1 > 10_R_16_12_9_11 > 25_S_24_31_27_26 $$$$ ZINC03922493 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.9834 1.1186 -1.6004 C 0 0 0 0 0 0 -0.3458 1.1425 -2.0681 C 0 0 0 0 0 0 -1.0450 2.3696 -2.1845 C 0 0 0 0 0 0 -0.3405 3.5729 -1.9517 C 0 0 0 0 0 0 0.9913 3.5519 -1.4926 C 0 0 0 0 0 0 1.6270 2.3189 -1.2361 C 0 0 0 0 0 0 2.9338 2.2836 -0.4643 C 0 0 0 0 0 0 2.8126 2.8230 0.9875 C 0 0 0 0 0 0 1.8184 2.0900 1.9326 C 0 0 0 0 0 0 0.3255 2.5083 1.7647 C 0 0 2 0 0 0 0.1001 2.6412 0.7170 H 0 0 0 0 0 0 0.0872 3.8841 2.3677 C 0 0 0 0 0 0 -1.0124 4.2160 3.0621 C 0 0 0 0 0 0 -2.0326 3.3063 3.2866 N 0 0 0 0 0 0 -1.9237 1.9499 2.8217 C 0 0 0 0 0 0 -0.7596 1.4978 2.1710 C 0 0 0 0 0 0 -0.8068 0.1502 1.7650 C 0 0 0 0 0 0 -1.8398 -0.6429 2.0375 N 0 0 0 0 0 0 -2.9583 -0.0701 2.4588 C 0 0 0 0 0 0 -4.1167 -0.7703 2.3269 N 0 0 0 0 0 0 0.1543 -0.4451 1.0545 N 0 0 0 0 0 0 -2.5258 2.4189 -2.4801 C 0 0 0 0 0 0 -3.1009 3.4986 -2.6186 O 0 0 0 0 0 0 -3.1613 1.2462 -2.4434 N 0 0 0 0 0 0 -4.5260 1.0285 -1.9873 C 0 0 1 0 0 0 -5.1103 1.9479 -1.9260 H 0 0 0 0 0 0 -5.2018 -0.0320 -2.8838 C 0 0 0 0 0 0 -5.4308 0.4296 -4.3402 C 0 0 0 0 0 0 -6.0741 -0.6323 -5.2346 C 0 0 0 0 0 0 -6.2612 -0.3132 -6.4281 O 0 0 0 0 0 0 -4.3220 0.4112 -0.5938 C 0 0 0 0 0 0 -3.3186 -0.3232 -0.4198 O 0 0 0 0 0 0 1.4759 0.1668 -1.4620 H 0 0 0 0 0 0 -0.8388 0.2036 -2.2784 H 0 0 0 0 0 0 -0.8505 4.5197 -2.0651 H 0 0 0 0 0 0 1.4807 4.4830 -1.2477 H 0 0 0 0 0 0 3.3185 1.2631 -0.4455 H 0 0 0 0 0 0 3.6695 2.8714 -1.0147 H 0 0 0 0 0 0 3.8045 2.7582 1.4359 H 0 0 0 0 0 0 2.5851 3.8880 0.9589 H 0 0 0 0 0 0 1.9819 1.0258 1.7941 H 0 0 0 0 0 0 2.1068 2.2705 2.9692 H 0 0 0 0 0 0 0.8396 4.6393 2.1902 H 0 0 0 0 0 0 -1.1857 5.2036 3.4647 H 0 0 0 0 0 0 -2.8944 3.5674 3.7405 H 0 0 0 0 0 0 -4.7077 -0.2147 1.6754 H 0 0 0 0 0 0 -3.9345 -1.5758 1.7483 H 0 0 0 0 0 0 0.6069 0.2116 0.4357 H 0 0 0 0 0 0 -0.2341 -1.2292 0.5500 H 0 0 0 0 0 0 -2.6078 0.4464 -2.1730 H 0 0 0 0 0 0 -4.6174 -0.9540 -2.8881 H 0 0 0 0 0 0 -6.1678 -0.3008 -2.4533 H 0 0 0 0 0 0 -6.0665 1.3137 -4.3572 H 0 0 0 0 0 0 -4.4854 0.7130 -4.8005 H 0 0 0 0 0 0 -6.3666 -1.7394 -4.7301 O 0 5 0 0 0 0 -5.0829 0.6800 0.3650 O 0 5 0 0 0 0 -2.9913 1.1574 2.9741 N 0 3 0 0 0 0 -3.8790 1.5499 3.2812 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 22 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 57 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 19 57 2 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 3 55 -1 56 -1 57 1 M END > ZINC03922493 > 10_R_16_12_9_11 > 25_S_24_31_27_26 > -217.96 > 0.000108222 > 1 > 10_R_16_12_9_11 > 25_S_24_31_27_26 $$$$ ZINC03922516 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.9203 -0.3928 -0.9188 C 0 0 0 0 0 0 -4.1777 0.8329 -1.4658 C 0 0 0 0 0 0 -2.8574 0.8879 -0.9521 O 0 0 0 0 0 0 -2.6050 1.5245 0.2084 C 0 0 0 0 0 0 -3.4540 2.1027 0.8936 O 0 0 0 0 0 0 -1.1295 1.4591 0.5985 C 0 0 0 0 0 0 -0.9440 2.0018 1.8969 O 0 0 0 0 0 0 0.1575 1.6185 2.6336 C 0 0 0 0 0 0 1.2869 0.9616 2.2434 C 0 0 0 0 0 0 2.1267 0.5923 3.2876 N 0 0 0 0 0 0 1.8240 -0.1034 4.5342 C 0 0 1 0 0 0 1.6857 -1.1755 4.3823 H 0 0 0 0 0 0 3.2413 0.2340 5.0131 C 0 0 1 0 0 0 3.8623 -0.6461 5.1828 H 0 0 0 0 0 0 3.4134 0.9137 3.6421 C 0 0 0 0 0 0 4.2690 1.5790 3.0971 O 0 0 0 0 0 0 3.2189 1.1972 6.1061 N 0 0 0 0 0 0 4.3208 1.6512 6.7171 C 0 0 0 0 0 0 5.4079 1.0718 6.6647 O 0 0 0 0 0 0 4.1369 3.0335 7.3423 C 0 0 0 0 0 0 4.3311 3.3601 8.5608 N 0 0 0 0 0 0 4.6376 2.2824 9.4243 O 0 0 0 0 0 0 4.7772 2.7427 10.7856 C 0 0 0 0 0 0 5.9532 3.7481 10.8700 C 0 0 0 0 0 0 3.4572 3.4058 11.2510 C 0 0 0 0 0 0 5.0617 1.5327 11.7318 C 0 0 0 0 0 0 4.0930 0.8071 12.0584 O 0 0 0 0 0 0 3.7764 4.1016 6.3586 C 0 0 0 0 0 0 4.2935 5.3750 6.4764 C 0 0 0 0 0 0 3.7796 6.4316 5.1875 S 0 0 0 0 0 0 2.8345 5.1023 4.5429 C 0 0 0 0 0 0 2.8957 3.9956 5.2684 N 0 0 0 0 0 0 2.0924 5.2084 3.3898 N 0 0 0 0 0 0 0.2965 0.6485 5.2603 S 0 0 0 0 0 0 -0.0434 2.0148 4.0926 C 0 0 0 0 0 0 1.8066 0.3944 0.8715 C 0 0 0 0 0 0 2.3541 -0.7303 0.9208 O 0 0 0 0 0 0 -5.9220 -0.4610 -1.3417 H 0 0 0 0 0 0 -4.3871 -1.3121 -1.1619 H 0 0 0 0 0 0 -5.0185 -0.3391 0.1660 H 0 0 0 0 0 0 -4.7256 1.7500 -1.2431 H 0 0 0 0 0 0 -4.1140 0.7655 -2.5518 H 0 0 0 0 0 0 -0.8218 0.4147 0.5577 H 0 0 0 0 0 0 -0.5592 2.0342 -0.1295 H 0 0 0 0 0 0 2.3825 1.7603 6.1639 H 0 0 0 0 0 0 5.7490 4.6723 10.3337 H 0 0 0 0 0 0 6.1665 4.0097 11.9066 H 0 0 0 0 0 0 6.8578 3.3065 10.4514 H 0 0 0 0 0 0 2.6115 2.7460 11.0562 H 0 0 0 0 0 0 3.4792 3.5991 12.3235 H 0 0 0 0 0 0 3.2687 4.3527 10.7491 H 0 0 0 0 0 0 4.9696 5.7265 7.2412 H 0 0 0 0 0 0 1.8651 4.3193 2.9598 H 0 0 0 0 0 0 2.4044 5.8942 2.7222 H 0 0 0 0 0 0 0.6209 2.8472 4.3162 H 0 0 0 0 0 0 -1.0608 2.3720 4.2515 H 0 0 0 0 0 0 6.2238 1.3830 12.1800 O 0 5 0 0 0 0 1.6123 1.0926 -0.1464 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 34 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 36 37 2 0 0 0 36 58 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC03922516 > 11_R_34_10_13_12 > 13_R_17_11_15_14 > 49.9799 > 9.21689e-05 > 1 > 11_R_34_10_13_12 > 13_R_17_11_15_14 $$$$ ZINC03923175 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.2594 -6.9768 1.3066 C 0 0 0 0 0 0 0.9137 -6.4305 0.4752 C 0 0 1 0 0 0 1.8374 -6.7264 0.9747 H 0 0 0 0 0 0 0.9479 -7.0103 -0.9531 C 0 0 0 0 0 0 1.4306 -8.4681 -1.0097 C 0 0 0 0 0 0 1.3757 -8.9952 -2.3609 N 0 0 0 0 0 0 2.4484 -9.0085 -3.2444 C 0 0 0 0 0 0 2.0760 -9.5963 -4.4256 C 0 0 0 0 0 0 0.6950 -9.9566 -4.2939 C 0 0 0 0 0 0 0.2729 -9.5584 -2.9952 C 0 0 0 0 0 0 -1.0668 -9.8019 -2.6545 C 0 0 0 0 0 0 -1.8812 -10.4024 -3.5321 N 0 0 0 0 0 0 -1.3549 -10.7329 -4.7048 C 0 0 0 0 0 0 -0.1232 -10.5539 -5.1675 N 0 0 0 0 0 0 -2.2102 -11.3357 -5.5712 N 0 0 0 0 0 0 -1.6027 -9.4563 -1.4777 N 0 0 0 0 0 0 0.8923 -4.9098 0.4503 C 0 0 0 0 0 0 1.9197 -4.1774 1.0822 C 0 0 0 0 0 0 1.9050 -2.7689 1.0603 C 0 0 0 0 0 0 0.8618 -2.0703 0.4155 C 0 0 0 0 0 0 -0.1602 -2.8069 -0.2267 C 0 0 0 0 0 0 -0.1480 -4.2152 -0.2045 C 0 0 0 0 0 0 0.8742 -0.5655 0.3845 C 0 0 0 0 0 0 1.9367 0.0516 0.4803 O 0 0 0 0 0 0 -0.3262 0.0086 0.3277 N 0 0 0 0 0 0 -0.6813 1.4100 0.4532 C 0 0 1 0 0 0 0.1164 1.9579 0.9564 H 0 0 0 0 0 0 -0.9541 2.0382 -0.9378 C 0 0 0 0 0 0 0.2777 2.0919 -1.8734 C 0 0 0 0 0 0 -0.0071 2.7577 -3.2210 C 0 0 0 0 0 0 -0.9077 2.2639 -3.9358 O 0 0 0 0 0 0 -1.9069 1.3989 1.3851 C 0 0 0 0 0 0 -2.6117 0.3562 1.3810 O 0 0 0 0 0 0 -0.2201 -8.0606 1.4068 H 0 0 0 0 0 0 -0.2430 -6.5567 2.3131 H 0 0 0 0 0 0 -1.2203 -6.7152 0.8625 H 0 0 0 0 0 0 -0.0296 -6.9045 -1.4251 H 0 0 0 0 0 0 1.6318 -6.4109 -1.5569 H 0 0 0 0 0 0 2.4574 -8.5357 -0.6472 H 0 0 0 0 0 0 0.8390 -9.1130 -0.3607 H 0 0 0 0 0 0 3.4050 -8.5940 -2.9544 H 0 0 0 0 0 0 2.6765 -9.7583 -5.3060 H 0 0 0 0 0 0 -3.1883 -11.2292 -5.3595 H 0 0 0 0 0 0 -1.9316 -11.3267 -6.5378 H 0 0 0 0 0 0 -1.1473 -8.7186 -0.9627 H 0 0 0 0 0 0 -2.6101 -9.4513 -1.4408 H 0 0 0 0 0 0 2.7273 -4.6843 1.5878 H 0 0 0 0 0 0 2.6956 -2.2103 1.5412 H 0 0 0 0 0 0 -0.9584 -2.2894 -0.7421 H 0 0 0 0 0 0 -0.9446 -4.7519 -0.6972 H 0 0 0 0 0 0 -1.1658 -0.5401 0.4887 H 0 0 0 0 0 0 -1.7620 1.4973 -1.4323 H 0 0 0 0 0 0 -1.3267 3.0530 -0.7941 H 0 0 0 0 0 0 1.0924 2.6232 -1.3824 H 0 0 0 0 0 0 0.6399 1.0866 -2.0802 H 0 0 0 0 0 0 0.7088 3.7326 -3.5437 O 0 5 0 0 0 0 -2.0885 2.3809 2.1362 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC03923175 > 2_S_17_4_1_3 > 26_S_25_32_28_27 > -87.002 > 9.06865e-05 > 1 > 2_S_17_4_1_3 > 26_S_25_32_28_27 $$$$ ZINC03923175 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.3047 -7.6900 2.6542 C 0 0 0 0 0 0 1.4868 -7.1725 1.8124 C 0 0 1 0 0 0 2.2968 -7.0013 2.5236 H 0 0 0 0 0 0 1.9973 -8.2486 0.8193 C 0 0 0 0 0 0 1.0928 -8.5967 -0.3895 C 0 0 0 0 0 0 1.0578 -7.5665 -1.4213 N 0 0 0 0 0 0 2.1774 -7.1605 -2.1461 C 0 0 0 0 0 0 1.8386 -6.1834 -3.0386 C 0 0 0 0 0 0 0.4435 -5.9612 -2.8780 C 0 0 0 0 0 0 -0.0405 -6.8320 -1.8754 C 0 0 0 0 0 0 -1.4120 -6.7354 -1.5809 C 0 0 0 0 0 0 -2.1916 -5.8555 -2.2232 N 0 0 0 0 0 0 -1.6537 -5.0428 -3.1438 C 0 0 0 0 0 0 -2.4524 -4.1230 -3.7510 N 0 0 0 0 0 0 -2.0190 -7.4778 -0.6417 N 0 0 0 0 0 0 1.2515 -5.8119 1.1574 C 0 0 0 0 0 0 2.3513 -5.1135 0.6104 C 0 0 0 0 0 0 2.1634 -3.8877 -0.0591 C 0 0 0 0 0 0 0.8714 -3.3420 -0.1953 C 0 0 0 0 0 0 -0.2238 -4.0122 0.3931 C 0 0 0 0 0 0 -0.0355 -5.2320 1.0695 C 0 0 0 0 0 0 0.6694 -2.0368 -0.9097 C 0 0 0 0 0 0 1.4715 -1.1113 -0.7831 O 0 0 0 0 0 0 -0.4382 -1.9864 -1.6459 N 0 0 0 0 0 0 -1.1700 -0.8194 -2.1002 C 0 0 1 0 0 0 -0.9257 0.0078 -1.4313 H 0 0 0 0 0 0 -0.8534 -0.3715 -3.5587 C 0 0 0 0 0 0 0.3907 -0.9673 -4.2749 C 0 0 0 0 0 0 0.1639 -2.3636 -4.8476 C 0 0 0 0 0 0 -0.9661 -2.6523 -5.2973 O 0 0 0 0 0 0 -2.6464 -1.1621 -1.8447 C 0 0 0 0 0 0 -2.9519 -2.3855 -1.8632 O 0 0 0 0 0 0 0.5678 -8.6124 3.1721 H 0 0 0 0 0 0 0.0224 -6.9634 3.4174 H 0 0 0 0 0 0 -0.5755 -7.8980 2.0476 H 0 0 0 0 0 0 2.9833 -7.9567 0.4581 H 0 0 0 0 0 0 2.1720 -9.1664 1.3820 H 0 0 0 0 0 0 1.4696 -9.5055 -0.8608 H 0 0 0 0 0 0 0.0865 -8.8415 -0.0597 H 0 0 0 0 0 0 3.1480 -7.5953 -1.9577 H 0 0 0 0 0 0 2.4583 -5.6274 -3.7317 H 0 0 0 0 0 0 -2.8763 -3.4852 -3.0531 H 0 0 0 0 0 0 -1.9272 -3.5134 -4.4101 H 0 0 0 0 0 0 -1.4317 -7.7146 0.1386 H 0 0 0 0 0 0 -2.9215 -7.1028 -0.3898 H 0 0 0 0 0 0 3.3485 -5.5199 0.6849 H 0 0 0 0 0 0 3.0050 -3.3623 -0.4889 H 0 0 0 0 0 0 -1.2176 -3.5870 0.3249 H 0 0 0 0 0 0 -0.9043 -5.7080 1.4955 H 0 0 0 0 0 0 -1.0665 -2.7781 -1.6312 H 0 0 0 0 0 0 -1.7336 -0.5361 -4.1828 H 0 0 0 0 0 0 -0.7466 0.7122 -3.5460 H 0 0 0 0 0 0 0.6528 -0.3317 -5.1191 H 0 0 0 0 0 0 1.2578 -0.9706 -3.6154 H 0 0 0 0 0 0 1.0728 -3.2151 -4.7513 O 0 5 0 0 0 0 -3.4384 -0.2322 -1.6033 O 0 5 0 0 0 0 -0.3716 -5.1307 -3.4857 N 0 3 0 0 0 0 0.0593 -4.4299 -4.1501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 57 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 57 2 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 57 58 1 0 0 0 M CHG 3 55 -1 56 -1 57 1 M END > ZINC03923175 > 2_S_16_4_1_3 > 25_S_24_31_27_26 > -218.909 > 0.000123 > 1 > 2_S_16_4_1_3 > 25_S_24_31_27_26 $$$$ ZINC03923175 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 2.5245 -7.4243 2.6901 C 0 0 0 0 0 0 1.9332 -7.3897 1.2744 C 0 0 1 0 0 0 2.7063 -7.7641 0.6031 H 0 0 0 0 0 0 0.7138 -8.3451 1.1380 C 0 0 0 0 0 0 -0.2537 -8.1403 -0.0600 C 0 0 0 0 0 0 0.3915 -7.7922 -1.3211 N 0 0 0 0 0 0 1.4703 -8.4854 -1.8555 C 0 0 0 0 0 0 1.8664 -7.9176 -3.0352 C 0 0 0 0 0 0 0.9690 -6.8253 -3.2804 C 0 0 0 0 0 0 0.0376 -6.7733 -2.2116 C 0 0 0 0 0 0 -0.9538 -5.7781 -2.2936 C 0 0 0 0 0 0 -0.9867 -4.9761 -3.3672 N 0 3 0 0 0 0 -0.0527 -5.0811 -4.3197 C 0 0 0 0 0 0 -0.1309 -4.2866 -5.4208 N 0 0 0 0 0 0 -1.9092 -5.6034 -1.3734 N 0 0 0 0 0 0 1.6436 -5.9608 0.8424 C 0 0 0 0 0 0 2.5044 -5.3067 -0.0685 C 0 0 0 0 0 0 2.1769 -4.0279 -0.5624 C 0 0 0 0 0 0 0.9771 -3.4082 -0.1627 C 0 0 0 0 0 0 0.1495 -4.0355 0.7919 C 0 0 0 0 0 0 0.4891 -5.2975 1.3069 C 0 0 0 0 0 0 0.5657 -2.0902 -0.7365 C 0 0 0 0 0 0 1.2687 -1.0884 -0.6068 O 0 0 0 0 0 0 -0.6250 -2.1268 -1.3281 N 0 0 0 0 0 0 -1.6557 -1.1182 -1.1959 C 0 0 1 0 0 0 -1.3050 -0.2711 -0.6038 H 0 0 0 0 0 0 -2.1857 -0.6434 -2.5714 C 0 0 0 0 0 0 -1.1077 -0.2916 -3.6309 C 0 0 0 0 0 0 -0.7275 -1.4646 -4.5283 C 0 0 0 0 0 0 0.4710 -1.6653 -4.8268 O 0 0 0 0 0 0 -2.7599 -1.8691 -0.4283 C 0 0 0 0 0 0 -2.8401 -3.1114 -0.6260 O 0 0 0 0 0 0 2.7816 -8.4400 2.9904 H 0 0 0 0 0 0 3.4316 -6.8214 2.7473 H 0 0 0 0 0 0 1.8216 -7.0258 3.4227 H 0 0 0 0 0 0 1.0783 -9.3726 1.1412 H 0 0 0 0 0 0 0.1062 -8.2623 2.0406 H 0 0 0 0 0 0 -0.8550 -9.0367 -0.2156 H 0 0 0 0 0 0 -0.9632 -7.3606 0.2039 H 0 0 0 0 0 0 1.8862 -9.3340 -1.3300 H 0 0 0 0 0 0 2.6756 -8.2069 -3.6850 H 0 0 0 0 0 0 -0.8290 -3.5198 -5.2934 H 0 0 0 0 0 0 0.6935 -3.7074 -5.5272 H 0 0 0 0 0 0 -1.7259 -5.9364 -0.4421 H 0 0 0 0 0 0 -2.3860 -4.6849 -1.2902 H 0 0 0 0 0 0 3.4064 -5.7872 -0.4162 H 0 0 0 0 0 0 2.8171 -3.5286 -1.2764 H 0 0 0 0 0 0 -0.7651 -3.5501 1.1106 H 0 0 0 0 0 0 -0.1720 -5.7666 2.0204 H 0 0 0 0 0 0 -1.1027 -3.0230 -1.2982 H 0 0 0 0 0 0 -2.8781 -1.3850 -2.9743 H 0 0 0 0 0 0 -2.8037 0.2366 -2.3970 H 0 0 0 0 0 0 -1.4893 0.4877 -4.2886 H 0 0 0 0 0 0 -0.2151 0.1118 -3.1524 H 0 0 0 0 0 0 -1.6233 -2.2426 -4.9321 O 0 5 0 0 0 0 -3.4497 -1.2273 0.3879 O 0 5 0 0 0 0 0.9334 -5.9916 -4.3195 N 0 0 0 0 0 0 -1.6966 -4.2302 -3.4350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 57 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 58 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 57 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 M CHG 3 12 1 55 -1 56 -1 M END > ZINC03923175 > 2_S_16_4_1_3 > 25_S_24_31_27_26 > -163.759 > 9.56631e-05 > 1 > 2_S_16_4_1_3 > 25_S_24_31_27_26 $$$$ ZINC03923196 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.1546 6.5476 -0.4978 C 0 0 0 0 0 0 4.2740 5.5039 -0.3858 C 0 0 2 0 0 0 4.8366 5.3936 -1.3151 H 0 0 0 0 0 0 4.0605 4.1411 0.2846 C 0 0 1 0 0 0 4.6566 3.3470 -0.1703 H 0 0 0 0 0 0 4.7155 4.7772 1.5091 C 0 0 0 0 0 0 4.8139 4.4855 2.6835 O 0 0 0 0 0 0 5.1633 5.8181 0.7440 N 0 0 0 0 0 0 6.4084 6.9481 0.9581 S 0 0 0 0 0 0 6.6036 7.6440 -0.3245 O 0 0 0 0 0 0 6.1005 7.7689 2.1405 O 0 0 0 0 0 0 7.8522 6.1824 1.2874 O 0 0 0 0 0 0 2.6966 3.7522 0.5958 N 0 0 0 0 0 0 1.7590 3.3802 -0.2792 C 0 0 0 0 0 0 1.7927 3.6680 -1.4769 O 0 0 0 0 0 0 0.6747 2.4915 0.3441 C 0 0 0 0 0 0 0.8268 1.6226 1.2831 N 0 0 0 0 0 0 2.1458 1.4764 1.7577 O 0 0 0 0 0 0 2.4863 0.0933 1.7889 C 0 0 0 0 0 0 3.9901 -0.1174 1.6497 C 0 0 0 0 0 0 4.9165 0.8578 1.7519 C 0 0 0 0 0 0 6.2888 0.6906 1.5568 N 0 0 0 0 0 0 6.7766 -0.5225 1.1592 C 0 0 0 0 0 0 8.1489 -0.7161 0.8539 C 0 0 0 0 0 0 8.6296 -1.9709 0.4426 C 0 0 0 0 0 0 7.7563 -3.0612 0.3605 C 0 0 0 0 0 0 6.3947 -2.9075 0.6606 C 0 0 0 0 0 0 5.8984 -1.6414 1.0490 C 0 0 0 0 0 0 4.4431 -1.4869 1.3252 C 0 0 0 0 0 0 3.6601 -2.4422 1.2856 O 0 0 0 0 0 0 8.2825 -4.2498 -0.0313 O 0 0 0 0 0 0 9.9413 -2.1554 0.1029 O 0 0 0 0 0 0 7.1670 1.8525 1.7963 C 0 0 0 0 0 0 7.6087 2.6779 0.5731 C 0 0 0 0 0 0 7.4393 3.9194 0.6204 O 0 0 0 0 0 0 -0.6653 2.6418 -0.2919 C 0 0 0 0 0 0 -1.4642 1.5405 -0.5196 C 0 0 0 0 0 0 -2.9902 1.9601 -1.2474 S 0 0 0 0 0 0 -2.5002 3.6426 -1.1818 C 0 0 0 0 0 0 -1.3001 3.8425 -0.6529 N 0 0 0 0 0 0 -3.3062 4.6602 -1.6370 N 0 0 0 0 0 0 2.5619 6.6166 0.4149 H 0 0 0 0 0 0 3.5585 7.5390 -0.7060 H 0 0 0 0 0 0 2.4723 6.3009 -1.3116 H 0 0 0 0 0 0 7.7488 5.2543 0.9753 H 0 0 0 0 0 0 2.5702 3.3656 1.5254 H 0 0 0 0 0 0 2.1311 -0.3626 2.7139 H 0 0 0 0 0 0 2.0077 -0.4373 0.9617 H 0 0 0 0 0 0 4.6240 1.8709 1.9793 H 0 0 0 0 0 0 8.8463 0.1044 0.9010 H 0 0 0 0 0 0 5.7321 -3.7566 0.5780 H 0 0 0 0 0 0 9.2001 -4.0528 -0.1863 H 0 0 0 0 0 0 10.3684 -1.3173 -0.0155 H 0 0 0 0 0 0 6.6771 2.5352 2.4905 H 0 0 0 0 0 0 8.0643 1.5358 2.3259 H 0 0 0 0 0 0 -1.2300 0.5088 -0.3056 H 0 0 0 0 0 0 -2.8553 5.5499 -1.7883 H 0 0 0 0 0 0 -4.0394 4.4269 -2.2875 H 0 0 0 0 0 0 8.1284 2.0777 -0.3883 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 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 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 29 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 36 40 1 0 0 0 36 37 2 0 0 0 37 38 1 0 0 0 37 56 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 39 41 1 0 0 0 41 57 1 0 0 0 41 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC03923196 > 2_R_8_4_1_3 > 4_S_13_6_2_5 > -71.5692 > 0.000107945 > 1 > 2_R_8_4_1_3 > 4_S_13_6_2_5 $$$$ ZINC03923199 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.6735 -7.2045 -0.2437 C 0 0 0 0 0 0 -0.7440 -6.0214 0.0557 C 0 0 2 0 0 0 -0.2773 -6.0939 1.0401 H 0 0 0 0 0 0 -1.1515 -4.5802 -0.2485 C 0 0 1 0 0 0 -0.6909 -3.8770 0.4484 H 0 0 0 0 0 0 -0.3809 -4.7714 -1.5536 C 0 0 0 0 0 0 -0.3445 -4.2072 -2.6278 O 0 0 0 0 0 0 0.2624 -5.8443 -1.0082 N 0 0 0 0 0 0 1.7908 -6.5138 -1.3009 S 0 0 0 0 0 0 2.1906 -7.2424 -0.0857 O 0 0 0 0 0 0 1.7271 -7.2714 -2.5617 O 0 0 0 0 0 0 2.9326 -5.3195 -1.5280 O 0 0 0 0 0 0 -2.5423 -4.2965 -0.5424 N 0 0 0 0 0 0 -3.4403 -4.0351 0.4104 C 0 0 0 0 0 0 -3.4757 -4.6165 1.4965 O 0 0 0 0 0 0 -4.3428 -2.8496 0.0597 C 0 0 0 0 0 0 -3.9634 -1.7322 -0.4566 N 0 0 0 0 0 0 -2.5686 -1.6185 -0.6427 O 0 0 0 0 0 0 -2.1885 -0.2452 -0.6641 C 0 0 0 0 0 0 -0.6870 -0.0550 -0.4561 C 0 0 0 0 0 0 0.1758 -1.1646 -0.5125 C 0 0 0 0 0 0 1.5514 -1.0261 -0.2386 C 0 0 0 0 0 0 2.0817 0.1863 0.0405 N 0 0 0 0 0 0 1.2936 1.2679 0.0595 C 0 0 0 0 0 0 -0.1097 1.2077 -0.1805 C 0 0 0 0 0 0 -0.8850 2.3916 -0.1390 C 0 0 0 0 0 0 -0.2644 3.6187 0.1414 C 0 0 0 0 0 0 1.1138 3.6885 0.3802 C 0 0 0 0 0 0 1.8859 2.5182 0.3390 C 0 0 0 0 0 0 1.6655 4.9108 0.6481 O 0 0 0 0 0 0 -0.9652 4.7784 0.1919 O 0 0 0 0 0 0 2.4541 -2.2506 -0.2292 C 0 0 0 0 0 0 1.9572 -3.3968 -0.3895 O 0 0 0 0 0 0 -5.7728 -3.0447 0.4354 C 0 0 0 0 0 0 -6.5388 -1.9831 0.8710 C 0 0 0 0 0 0 -8.1807 -2.4432 1.2276 S 0 0 0 0 0 0 -7.7756 -4.0762 0.7337 C 0 0 0 0 0 0 -6.5186 -4.2317 0.3384 N 0 0 0 0 0 0 -8.6957 -5.0985 0.7523 N 0 0 0 0 0 0 -2.1635 -7.1104 -1.2135 H 0 0 0 0 0 0 -1.1261 -8.1476 -0.2397 H 0 0 0 0 0 0 -2.4582 -7.2784 0.5099 H 0 0 0 0 0 0 2.6384 -4.5287 -1.0274 H 0 0 0 0 0 0 -2.6442 -3.7281 -1.3739 H 0 0 0 0 0 0 -2.7026 0.2835 0.1408 H 0 0 0 0 0 0 -2.4886 0.2096 -1.6092 H 0 0 0 0 0 0 -0.1895 -2.1408 -0.7643 H 0 0 0 0 0 0 -1.9463 2.3845 -0.3242 H 0 0 0 0 0 0 2.9490 2.5244 0.5167 H 0 0 0 0 0 0 2.5989 4.8572 0.7882 H 0 0 0 0 0 0 -0.3136 5.4415 0.3930 H 0 0 0 0 0 0 -6.2205 -0.9609 1.0087 H 0 0 0 0 0 0 -9.5179 -4.9896 1.3246 H 0 0 0 0 0 0 -8.3280 -6.0356 0.6858 H 0 0 0 0 0 0 3.6839 -2.1257 -0.0571 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 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 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 23 24 2 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 31 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 34 38 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 52 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 53 1 0 0 0 39 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC03923199 > 2_R_8_4_1_3 > 4_S_13_6_2_5 > -76.9221 > 5.63745e-05 > 1 > 2_R_8_4_1_3 > 4_S_13_6_2_5 $$$$ ZINC03923353 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.3220 -2.0705 7.4582 C 0 0 0 0 0 0 2.3454 -1.0208 6.5863 C 0 0 0 0 0 0 2.9456 0.0643 7.2291 N 0 0 0 0 0 0 3.0421 -2.0314 9.4715 H 0 0 0 0 0 0 3.2716 -0.2641 8.4382 N 0 0 0 0 0 0 2.9019 -1.5501 8.5954 N 0 0 0 0 0 0 1.7615 -0.9546 4.9403 S 0 0 0 0 0 0 1.4023 0.7959 4.6387 C 0 0 0 0 0 0 0.7836 1.0138 3.2750 C 0 0 0 0 0 0 -0.4654 1.4769 3.0777 C 0 0 0 0 0 0 -1.0984 1.6947 1.7753 C 0 0 0 0 0 0 -2.3815 2.1502 1.6967 C 0 0 0 0 0 0 -2.9897 2.2635 0.4490 N 0 0 0 0 0 0 -2.7530 1.5354 -0.7835 C 0 0 1 0 0 0 -3.0309 0.4820 -0.7195 H 0 0 0 0 0 0 -3.8172 2.4112 -1.4529 C 0 0 1 0 0 0 -4.7402 1.8730 -1.6728 H 0 0 0 0 0 0 -3.8218 3.1934 -0.1370 C 0 0 0 0 0 0 -4.2771 4.2571 0.2260 O 0 0 0 0 0 0 -3.2694 3.2031 -2.5469 N 0 0 0 0 0 0 -3.9867 3.7857 -3.5116 C 0 0 0 0 0 0 -5.1783 3.5209 -3.6991 O 0 0 0 0 0 0 -3.2466 4.8338 -4.3756 C 0 0 0 0 0 0 -3.7345 5.4340 -5.4032 N 0 0 0 0 0 0 -5.0782 5.0169 -5.7332 O 0 0 0 0 0 0 -1.8683 5.2309 -3.9307 C 0 0 0 0 0 0 -1.4460 6.5392 -4.0400 C 0 0 0 0 0 0 0.1752 6.7783 -3.4440 S 0 0 0 0 0 0 0.2418 5.0629 -3.0920 C 0 0 0 0 0 0 -0.8575 4.3984 -3.4219 N 0 0 0 0 0 0 1.3359 4.4637 -2.5156 N 0 0 0 0 0 0 -0.9706 1.7525 -1.1154 S 0 0 0 0 0 0 -0.2987 1.3008 0.5198 C 0 0 0 0 0 0 -3.4057 2.4238 2.8645 C 0 0 0 0 0 0 -4.5610 1.9790 2.6770 O 0 0 0 0 0 0 1.9425 -3.0751 7.3541 H 0 0 0 0 0 0 2.3231 1.3743 4.7154 H 0 0 0 0 0 0 0.7312 1.1564 5.4199 H 0 0 0 0 0 0 1.4212 0.7605 2.4436 H 0 0 0 0 0 0 -1.0282 1.6950 3.9724 H 0 0 0 0 0 0 -2.2821 3.4330 -2.4695 H 0 0 0 0 0 0 -5.3213 4.4284 -5.0118 H 0 0 0 0 0 0 -2.0125 7.3732 -4.4271 H 0 0 0 0 0 0 1.1464 3.5672 -2.0876 H 0 0 0 0 0 0 1.9420 5.0585 -1.9726 H 0 0 0 0 0 0 -0.1807 0.2173 0.5380 H 0 0 0 0 0 0 0.6993 1.7336 0.5763 H 0 0 0 0 0 0 -2.9729 3.0151 3.8763 O 0 5 0 0 0 0 1 36 1 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 5 2 0 0 0 4 6 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 44 1 0 0 0 31 45 1 0 0 0 32 33 1 0 0 0 33 46 1 0 0 0 33 47 1 0 0 0 34 35 2 0 0 0 34 48 1 0 0 0 M CHG 1 48 -1 M END > ZINC03923353 > 14_R_32_13_16_15 > 16_R_20_14_18_17 > -4.59179 > 8.4991e-05 > 1 > 14_R_32_13_16_15 > 16_R_20_14_18_17 $$$$ ZINC03923425 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 1.7978 -7.7187 -6.3934 C 0 0 0 0 0 0 1.9519 -6.6903 -5.2671 C 0 0 0 0 0 0 0.7894 -5.6884 -5.2220 C 0 0 0 0 0 0 0.9439 -4.6587 -4.0938 C 0 0 0 0 0 0 -0.2193 -3.6575 -4.0484 C 0 0 0 0 0 0 -0.0643 -2.6250 -2.9158 C 0 0 0 0 0 0 -1.1752 -1.5468 -2.8740 C 0 0 1 0 0 0 -1.2656 -1.1054 -3.8665 H 0 0 0 0 0 0 -2.5512 -2.1577 -2.5339 C 0 0 0 0 0 0 -2.6260 -2.9137 -1.5388 O 0 0 0 0 0 0 -0.7851 -0.4669 -1.9689 N 0 0 0 0 0 0 -0.0189 0.6481 -2.3022 C 0 0 0 0 0 0 0.1499 1.3693 -1.1395 C 0 0 0 0 0 0 -0.4764 0.7214 -0.0799 N 0 0 0 0 0 0 -1.0053 -0.3628 -0.6459 C 0 0 0 0 0 0 0.8412 2.5990 -0.9921 N 0 0 0 0 0 0 1.2070 3.4600 -1.9584 C 0 0 0 0 0 0 1.0890 3.2280 -3.1660 O 0 0 0 0 0 0 1.6586 4.8416 -1.5489 C 0 0 0 0 0 0 1.1581 5.9267 -2.3078 C 0 0 0 0 0 0 1.5488 7.2491 -2.0406 C 0 0 0 0 0 0 2.4741 7.5030 -1.0182 C 0 0 0 0 0 0 3.0018 6.4386 -0.2620 C 0 0 0 0 0 0 2.5966 5.0946 -0.5047 C 0 0 0 0 0 0 3.1416 4.0290 0.3624 C 0 0 0 0 0 0 4.5351 2.9488 1.4821 N 0 0 0 0 0 0 3.3193 2.7791 2.0254 N 0 0 0 0 0 0 2.4115 3.4928 1.3467 N 0 0 0 0 0 0 3.9252 6.7053 0.6798 N 0 0 0 0 0 0 3.6649 7.5129 2.1687 S 0 0 0 0 0 0 4.9940 7.9078 2.6550 O 0 0 0 0 0 0 2.6239 8.5239 1.9319 O 0 0 0 0 0 0 2.9997 6.2068 3.2393 C 0 0 0 0 0 0 0.8817 -8.2978 -6.2728 H 0 0 0 0 0 0 1.7606 -7.2312 -7.3680 H 0 0 0 0 0 0 2.6352 -8.4164 -6.4004 H 0 0 0 0 0 0 2.8921 -6.1522 -5.3942 H 0 0 0 0 0 0 2.0214 -7.2094 -4.3102 H 0 0 0 0 0 0 -0.1520 -6.2242 -5.0908 H 0 0 0 0 0 0 0.7162 -5.1672 -6.1775 H 0 0 0 0 0 0 1.8822 -4.1164 -4.2167 H 0 0 0 0 0 0 1.0075 -5.1735 -3.1340 H 0 0 0 0 0 0 -1.1585 -4.1980 -3.9185 H 0 0 0 0 0 0 -0.2958 -3.1355 -5.0026 H 0 0 0 0 0 0 0.8997 -2.1280 -3.0233 H 0 0 0 0 0 0 -0.0296 -3.1396 -1.9542 H 0 0 0 0 0 0 0.3250 0.8279 -3.3091 H 0 0 0 0 0 0 -1.5551 -1.1010 -0.0794 H 0 0 0 0 0 0 1.0795 2.8590 -0.0364 H 0 0 0 0 0 0 0.4588 5.7347 -3.1099 H 0 0 0 0 0 0 1.1490 8.0637 -2.6253 H 0 0 0 0 0 0 2.7882 8.5161 -0.8142 H 0 0 0 0 0 0 4.4362 5.8375 0.8535 H 0 0 0 0 0 0 3.6995 5.3697 3.2621 H 0 0 0 0 0 0 2.8420 6.5969 4.2388 H 0 0 0 0 0 0 2.0636 5.8418 2.8198 H 0 0 0 0 0 0 -3.5033 -1.8822 -3.2966 O 0 5 0 0 0 0 4.4531 3.7682 0.4258 N 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 2 0 0 0 9 57 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 25 28 2 0 0 0 25 58 1 0 0 0 26 27 2 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC03923425 > 7_S_11_9_6_8 > -28.816 > 8.93188e-05 > 1 > 7_S_11_9_6_8 $$$$ ZINC03923425 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 2.7142 -7.8098 -3.9991 C 0 0 0 0 0 0 2.1938 -6.6143 -3.1931 C 0 0 0 0 0 0 1.5632 -5.5345 -4.0840 C 0 0 0 0 0 0 1.0418 -4.3371 -3.2769 C 0 0 0 0 0 0 0.4117 -3.2580 -4.1691 C 0 0 0 0 0 0 -0.1125 -2.0574 -3.3596 C 0 0 0 0 0 0 -0.6878 -0.9089 -4.2245 C 0 0 1 0 0 0 0.0503 -0.6312 -4.9782 H 0 0 0 0 0 0 -1.9669 -1.3241 -4.9709 C 0 0 0 0 0 0 -2.8588 -1.8779 -4.2900 O 0 0 0 0 0 0 -0.9177 0.2915 -3.3977 N 0 0 0 0 0 0 -0.0044 1.2827 -3.1211 C 0 0 0 0 0 0 -0.6580 2.1576 -2.2997 C 0 0 0 0 0 0 -2.0706 0.5315 -2.7383 C 0 0 0 0 0 0 -0.1013 3.3278 -1.7525 N 0 0 0 0 0 0 -0.5805 4.0506 -0.7305 C 0 0 0 0 0 0 -1.7488 3.9273 -0.3443 O 0 0 0 0 0 0 0.3128 5.1244 -0.1441 C 0 0 0 0 0 0 -0.3061 6.2309 0.4847 C 0 0 0 0 0 0 0.4587 7.2536 1.0727 C 0 0 0 0 0 0 1.8604 7.1882 1.0322 C 0 0 0 0 0 0 2.5012 6.0975 0.4130 C 0 0 0 0 0 0 1.7409 5.0448 -0.1595 C 0 0 0 0 0 0 2.4485 3.9013 -0.7669 C 0 0 0 0 0 0 3.1693 2.6519 -2.2750 N 0 0 0 0 0 0 2.9897 1.9253 -1.1618 N 0 0 0 0 0 0 2.4981 2.6993 -0.1854 N 0 0 0 0 0 0 3.8447 6.0734 0.3491 N 0 0 0 0 0 0 4.9184 5.8084 1.6585 S 0 0 0 0 0 0 6.2606 6.1004 1.1405 O 0 0 0 0 0 0 4.3710 6.5419 2.8080 O 0 0 0 0 0 0 4.7676 4.0227 1.9587 C 0 0 0 0 0 0 1.9091 -8.2885 -4.5573 H 0 0 0 0 0 0 3.4790 -7.5008 -4.7123 H 0 0 0 0 0 0 3.1554 -8.5597 -3.3422 H 0 0 0 0 0 0 3.0145 -6.1815 -2.6194 H 0 0 0 0 0 0 1.4593 -6.9623 -2.4656 H 0 0 0 0 0 0 0.7421 -5.9675 -4.6574 H 0 0 0 0 0 0 2.2974 -5.1874 -4.8124 H 0 0 0 0 0 0 1.8599 -3.9007 -2.7022 H 0 0 0 0 0 0 0.3025 -4.6808 -2.5522 H 0 0 0 0 0 0 -0.4067 -3.6970 -4.7427 H 0 0 0 0 0 0 1.1453 -2.9117 -4.8982 H 0 0 0 0 0 0 0.7040 -1.6655 -2.7524 H 0 0 0 0 0 0 -0.8725 -2.4013 -2.6562 H 0 0 0 0 0 0 1.0119 1.2872 -3.5002 H 0 0 0 0 0 0 -2.9515 -0.0920 -2.7519 H 0 0 0 0 0 0 0.8929 3.4770 -1.9572 H 0 0 0 0 0 0 -1.3846 6.2954 0.5220 H 0 0 0 0 0 0 -0.0278 8.0906 1.5515 H 0 0 0 0 0 0 2.4493 7.9786 1.4758 H 0 0 0 0 0 0 4.1541 5.5410 -0.4566 H 0 0 0 0 0 0 5.0153 3.4781 1.0468 H 0 0 0 0 0 0 5.4445 3.7380 2.7588 H 0 0 0 0 0 0 3.7407 3.7885 2.2325 H 0 0 0 0 0 0 -2.0840 -0.9395 -6.1497 O 0 5 0 0 0 0 2.7984 3.9193 -2.0567 N 0 5 0 0 0 0 -1.9170 1.6828 -2.0753 N 0 3 0 0 0 0 -2.5973 2.1325 -1.4720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 2 0 0 0 9 56 1 0 0 0 11 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 15 1 0 0 0 13 58 1 0 0 0 14 47 1 0 0 0 14 58 2 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 24 27 2 0 0 0 24 57 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 58 59 1 0 0 0 M CHG 3 56 -1 57 -1 58 1 M END > ZINC03923425 > 7_S_11_9_6_8 > -134.416 > 8.61399e-05 > 1 > 7_S_11_9_6_8 $$$$ ZINC03924411 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -8.5691 -6.1678 -2.5540 C 0 0 0 0 0 0 -7.4929 -7.0719 -2.7992 O 0 0 0 0 0 0 -6.2349 -6.6545 -2.4134 C 0 0 0 0 0 0 -5.9786 -5.5387 -1.5810 C 0 0 0 0 0 0 -4.6561 -5.1646 -1.2506 C 0 0 0 0 0 0 -3.5845 -5.9425 -1.7438 C 0 0 0 0 0 0 -3.8268 -7.0643 -2.5596 C 0 0 0 0 0 0 -5.1488 -7.4106 -2.8878 C 0 0 0 0 0 0 -5.4202 -8.4831 -3.6795 O 0 0 0 0 0 0 -4.3400 -3.9782 -0.3355 C 0 0 2 0 0 0 -4.0329 -4.4385 0.6050 H 0 0 0 0 0 0 -5.4996 -2.9952 0.0079 C 0 0 1 0 0 0 -6.3015 -3.5676 0.4671 H 0 0 0 0 0 0 -5.0217 -2.1160 1.0351 O 0 0 0 0 0 0 -3.7851 -1.5605 0.8151 C 0 0 0 0 0 0 -3.4109 -0.4144 1.5405 C 0 0 0 0 0 0 -2.1570 0.1889 1.3196 C 0 0 0 0 0 0 -1.2699 -0.3501 0.3631 C 0 0 0 0 0 0 -1.6389 -1.5120 -0.3481 C 0 0 0 0 0 0 -2.8840 -2.1259 -0.1188 C 0 0 0 0 0 0 -3.2040 -3.2589 -0.8265 O 0 0 0 0 0 0 0.0801 0.2981 0.0983 C 0 0 2 0 0 0 0.2117 0.2501 -0.9852 H 0 0 0 0 0 0 1.2516 -0.4584 0.7545 C 0 0 1 0 0 0 1.2654 -1.4766 0.3646 H 0 0 0 0 0 0 2.5797 0.1986 0.3836 C 0 0 0 0 0 0 3.6103 -0.4831 0.3839 O 0 0 0 0 0 0 2.5460 1.6644 0.1124 C 0 0 0 0 0 0 3.7220 2.4110 -0.1768 C 0 0 0 0 0 0 3.6354 3.8016 -0.3915 C 0 0 0 0 0 0 2.3961 4.4630 -0.3159 C 0 0 0 0 0 0 1.2305 3.7282 -0.0315 C 0 0 0 0 0 0 1.2950 2.3358 0.1696 C 0 0 0 0 0 0 0.1137 1.6823 0.4342 O 0 0 0 0 0 0 2.3304 5.8114 -0.5208 O 0 0 0 0 0 0 4.9609 1.8310 -0.2521 O 0 0 0 0 0 0 1.1356 -0.5414 2.1683 O 0 0 0 0 0 0 -6.0344 -2.1749 -1.1914 C 0 0 0 0 0 0 -7.2551 -1.5170 -0.8827 O 0 0 0 0 0 0 -8.6048 -2.3571 -1.2429 P 0 0 0 0 0 0 -8.5002 -2.6711 -2.7197 O 0 0 0 0 0 0 -8.3780 -5.1919 -3.0001 H 0 0 0 0 0 0 -9.4835 -6.5542 -3.0018 H 0 0 0 0 0 0 -8.7575 -6.0417 -1.4871 H 0 0 0 0 0 0 -6.8022 -4.9555 -1.2019 H 0 0 0 0 0 0 -2.5706 -5.6721 -1.4920 H 0 0 0 0 0 0 -3.0050 -7.6529 -2.9362 H 0 0 0 0 0 0 -6.3649 -8.4601 -3.7812 H 0 0 0 0 0 0 -4.1062 0.0059 2.2520 H 0 0 0 0 0 0 -1.8851 1.0717 1.8787 H 0 0 0 0 0 0 -0.9754 -1.9434 -1.0811 H 0 0 0 0 0 0 4.5297 4.3667 -0.6104 H 0 0 0 0 0 0 0.2691 4.2178 0.0276 H 0 0 0 0 0 0 1.4506 6.1542 -0.4738 H 0 0 0 0 0 0 4.9341 0.8965 -0.0708 H 0 0 0 0 0 0 1.8349 -1.0943 2.4820 H 0 0 0 0 0 0 -5.3161 -1.4221 -1.5054 H 0 0 0 0 0 0 -6.1667 -2.8223 -2.0576 H 0 0 0 0 0 0 -8.5623 -3.6079 -0.3919 O 0 5 0 0 0 0 -9.7632 -1.4480 -0.9074 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 46 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 38 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 37 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 36 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 35 54 1 0 0 0 36 55 1 0 0 0 37 56 1 0 0 0 38 39 1 0 0 0 38 57 1 0 0 0 38 58 1 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 40 59 1 0 0 0 40 60 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC03924411 > 10_R_21_12_5_11 > 12_S_14_10_38_13 > 22_R_34_24_18_23 > 24_S_37_26_22_25 > -8.95639 > 9.24529e-05 > 1 > 10_R_21_12_5_11 > 12_S_14_10_38_13 > 22_R_34_24_18_23 > 24_S_37_26_22_25 $$$$ ZINC03924493 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 11.0756 11.7368 -9.8749 C 0 0 0 0 0 0 9.7112 11.0744 -9.7655 C 0 0 0 0 0 0 9.1885 10.5408 -10.7442 O 0 0 0 0 0 0 9.2068 11.1621 -8.5162 O 0 0 0 0 0 0 7.9867 10.6198 -8.1810 C 0 0 0 0 0 0 7.9088 9.8203 -7.0225 C 0 0 0 0 0 0 6.6803 9.2662 -6.6172 C 0 0 0 0 0 0 5.5088 9.5145 -7.3612 C 0 0 0 0 0 0 5.5781 10.3128 -8.5210 C 0 0 0 0 0 0 6.8082 10.8694 -8.9250 C 0 0 0 0 0 0 4.1897 8.9046 -6.9263 C 0 0 0 0 0 0 3.9875 9.0335 -5.5339 O 0 0 0 0 0 0 2.9927 8.3652 -4.9464 C 0 0 0 0 0 0 2.0816 7.7820 -5.5465 O 0 0 0 0 0 0 3.0420 8.3986 -3.4060 C 0 0 2 0 0 0 3.3408 9.4032 -3.1051 H 0 0 0 0 0 0 4.0416 7.3777 -2.7923 C 0 0 1 0 0 0 4.0324 7.3945 -1.2788 C 0 0 0 0 0 0 4.0011 6.1327 -0.8911 C 0 0 0 0 0 0 3.9616 5.1849 -2.0262 C 0 0 2 0 0 0 4.9552 4.7573 -2.1726 H 0 0 0 0 0 0 3.5741 6.0325 -3.1140 O 0 0 0 0 0 0 2.9399 4.1794 -1.5020 C 0 0 2 0 0 0 1.9355 4.5134 -1.7676 H 0 0 0 0 0 0 3.1315 4.3065 0.0345 C 0 0 1 0 0 0 3.8049 3.5679 0.4731 H 0 0 0 0 0 0 3.5773 5.6038 0.2857 O 0 0 0 0 0 0 1.8203 4.1302 0.7152 N 0 0 0 0 0 0 1.0773 5.0493 1.4257 C 0 0 0 0 0 0 -0.0443 4.5920 1.9248 N 0 0 0 0 0 0 -0.0682 3.2660 1.5106 C 0 0 0 0 0 0 1.0927 2.9665 0.7522 C 0 0 0 0 0 0 1.3993 1.7663 0.1798 N 0 0 0 0 0 0 0.4501 0.8557 0.4254 C 0 0 0 0 0 0 -0.6844 0.9969 1.1219 N 0 0 0 0 0 0 -0.9748 2.1925 1.6769 C 0 0 0 0 0 0 -2.1157 2.3088 2.3610 N 0 0 0 0 0 0 3.1687 2.8579 -1.9592 O 0 0 0 0 0 0 5.4911 7.6201 -3.2920 C 0 0 0 0 0 0 5.9900 8.7445 -3.0642 O 0 0 0 0 0 0 1.7395 8.1248 -2.8857 O 0 0 0 0 0 0 11.0033 12.7910 -9.6100 H 0 0 0 0 0 0 11.7807 11.2528 -9.1998 H 0 0 0 0 0 0 11.4548 11.6559 -10.8932 H 0 0 0 0 0 0 8.7900 9.6272 -6.4284 H 0 0 0 0 0 0 6.6374 8.6563 -5.7218 H 0 0 0 0 0 0 4.6867 10.5039 -9.0992 H 0 0 0 0 0 0 6.8441 11.4866 -9.8102 H 0 0 0 0 0 0 4.1943 7.8488 -7.2023 H 0 0 0 0 0 0 3.3651 9.3796 -7.4588 H 0 0 0 0 0 0 3.9002 8.2884 -0.6917 H 0 0 0 0 0 0 1.3990 6.0755 1.5592 H 0 0 0 0 0 0 0.6197 -0.1261 0.0044 H 0 0 0 0 0 0 -2.3346 3.2105 2.7589 H 0 0 0 0 0 0 -2.7370 1.5214 2.4350 H 0 0 0 0 0 0 2.5829 2.2999 -1.4565 H 0 0 0 0 0 0 1.5291 7.2873 -3.2775 H 0 0 0 0 0 0 6.0808 6.6872 -3.8811 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 41 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 38 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 53 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 54 1 0 0 0 37 55 1 0 0 0 38 56 1 0 0 0 39 40 2 0 0 0 39 58 1 0 0 0 41 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03924493 > 15_S_41_13_17_16 > 17_R_22_39_15_18 > 20_R_22_19_23_21 > 23_R_38_25_20_24 > 25_R_27_28_23_26 > 36.347 > 7.29017e-05 > 1 > 15_S_41_13_17_16 > 17_R_22_39_15_18 > 20_R_22_19_23_21 > 23_R_38_25_20_24 > 25_R_27_28_23_26 $$$$ ZINC03924494 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 10.2980 -3.1055 -3.6964 C 0 0 0 0 0 0 10.8721 -1.6744 -3.6024 C 0 0 0 0 0 0 11.9886 -1.5118 -4.6547 C 0 0 0 0 0 0 11.4542 -1.4606 -2.1892 C 0 0 0 0 0 0 9.7640 -0.6265 -3.8599 C 0 0 0 0 0 0 8.6059 -0.9610 -4.1194 O 0 0 0 0 0 0 10.2300 0.6414 -3.7795 O 0 0 0 0 0 0 9.2743 1.6606 -3.8592 C 0 0 0 0 0 0 8.6912 1.9599 -2.6269 O 0 0 0 0 0 0 9.4316 2.7358 -1.7973 C 0 0 0 0 0 0 10.6272 3.0122 -1.9599 O 0 0 0 0 0 0 8.6448 3.2034 -0.5504 C 0 0 2 0 0 0 8.4024 2.3179 0.0349 H 0 0 0 0 0 0 7.3191 3.9504 -0.9112 C 0 0 2 0 0 0 6.6222 4.4887 0.3277 C 0 0 0 0 0 0 5.3417 4.1914 0.2062 C 0 0 0 0 0 0 5.0568 3.4449 -1.0262 C 0 0 1 0 0 0 4.6379 4.1381 -1.7573 H 0 0 0 0 0 0 6.3504 2.9905 -1.4314 O 0 0 0 0 0 0 4.0033 2.4490 -0.5512 C 0 0 2 0 0 0 3.2344 2.3054 -1.3115 H 0 0 0 0 0 0 3.4153 3.1719 0.6999 C 0 0 1 0 0 0 3.1126 2.5027 1.5064 H 0 0 0 0 0 0 4.3567 4.1108 1.1380 O 0 0 0 0 0 0 2.1715 3.8985 0.3293 N 0 0 0 0 0 0 1.9996 5.2318 0.0178 C 0 0 0 0 0 0 0.7705 5.5791 -0.2741 N 0 0 0 0 0 0 0.0613 4.3894 -0.1705 C 0 0 0 0 0 0 0.9282 3.3307 0.2037 C 0 0 0 0 0 0 0.5798 2.0251 0.3881 N 0 0 0 0 0 0 -0.7278 1.8387 0.1757 C 0 0 0 0 0 0 -1.6562 2.7372 -0.1746 N 0 0 0 0 0 0 -1.2926 4.0244 -0.3579 C 0 0 0 0 0 0 -2.2342 4.9013 -0.7148 N 0 0 0 0 0 0 4.5339 1.1753 -0.2089 O 0 0 0 0 0 0 7.5535 5.1239 -1.9044 C 0 0 0 0 0 0 8.5797 5.8192 -1.7201 O 0 0 0 0 0 0 9.4807 4.0420 0.2442 O 0 0 0 0 0 0 9.8772 -3.3023 -4.6835 H 0 0 0 0 0 0 11.0653 -3.8570 -3.5108 H 0 0 0 0 0 0 9.5021 -3.2628 -2.9667 H 0 0 0 0 0 0 12.4664 -0.5330 -4.5885 H 0 0 0 0 0 0 12.7690 -2.2614 -4.5238 H 0 0 0 0 0 0 11.5975 -1.6167 -5.6676 H 0 0 0 0 0 0 10.6776 -1.5306 -1.4260 H 0 0 0 0 0 0 12.2147 -2.2050 -1.9540 H 0 0 0 0 0 0 11.9192 -0.4784 -2.0862 H 0 0 0 0 0 0 8.4737 1.4063 -4.5557 H 0 0 0 0 0 0 9.7568 2.5551 -4.2594 H 0 0 0 0 0 0 7.1420 4.8941 1.1809 H 0 0 0 0 0 0 2.8219 5.9391 0.0141 H 0 0 0 0 0 0 -1.0844 0.8260 0.3028 H 0 0 0 0 0 0 -1.9472 5.8571 -0.8703 H 0 0 0 0 0 0 -3.1801 4.5922 -0.8582 H 0 0 0 0 0 0 3.8094 0.5794 -0.1095 H 0 0 0 0 0 0 9.5496 4.8297 -0.3056 H 0 0 0 0 0 0 6.7040 5.3235 -2.8019 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 8 49 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 38 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 50 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 17 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 35 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 36 37 2 0 0 0 36 57 1 0 0 0 38 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03924494 > 12_S_38_10_14_13 > 14_S_19_36_12_15 > 17_S_19_16_20_18 > 20_R_35_22_17_21 > 22_R_24_25_20_23 > 39.4853 > 8.30869e-05 > 1 > 12_S_38_10_14_13 > 14_S_19_36_12_15 > 17_S_19_16_20_18 > 20_R_35_22_17_21 > 22_R_24_25_20_23 $$$$ ZINC03924495 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 8.1501 1.4203 -5.0791 C 0 0 0 0 0 0 9.1760 1.6760 -3.9556 C 0 0 1 0 0 0 9.6236 2.6609 -4.1114 H 0 0 0 0 0 0 8.4858 1.7241 -2.7406 O 0 0 0 0 0 0 9.1528 2.2744 -1.6963 C 0 0 0 0 0 0 10.3731 2.4785 -1.6558 O 0 0 0 0 0 0 8.2270 2.5916 -0.4996 C 0 0 2 0 0 0 7.8497 1.6454 -0.1150 H 0 0 0 0 0 0 7.0161 3.4990 -0.8986 C 0 0 2 0 0 0 6.1886 3.9006 0.3114 C 0 0 0 0 0 0 4.9211 3.7451 -0.0237 C 0 0 0 0 0 0 4.7646 3.2278 -1.3894 C 0 0 1 0 0 0 4.5075 4.0622 -2.0439 H 0 0 0 0 0 0 6.0674 2.7220 -1.6904 O 0 0 0 0 0 0 3.5839 2.2749 -1.2294 C 0 0 2 0 0 0 2.9239 2.3261 -2.0963 H 0 0 0 0 0 0 2.8762 2.8456 0.0384 C 0 0 1 0 0 0 2.4151 2.0899 0.6758 H 0 0 0 0 0 0 3.8092 3.6135 0.7452 O 0 0 0 0 0 0 1.7522 3.7332 -0.3632 N 0 0 0 0 0 0 1.7190 5.1093 -0.4609 C 0 0 0 0 0 0 0.5722 5.6101 -0.8488 N 0 0 0 0 0 0 -0.2242 4.4894 -1.0454 C 0 0 0 0 0 0 0.5046 3.3094 -0.7472 C 0 0 0 0 0 0 0.0445 2.0287 -0.8370 N 0 0 0 0 0 0 -1.2280 1.9995 -1.2489 C 0 0 0 0 0 0 -2.0319 3.0239 -1.5595 N 0 0 0 0 0 0 -1.5583 4.2848 -1.4697 C 0 0 0 0 0 0 -2.3757 5.2903 -1.7919 N 0 0 0 0 0 0 3.9654 0.9189 -1.0408 O 0 0 0 0 0 0 7.4674 4.7849 -1.6484 C 0 0 0 0 0 0 8.4816 5.3685 -1.2001 O 0 0 0 0 0 0 8.9904 3.2172 0.5299 O 0 0 0 0 0 0 10.2418 0.7519 -4.0097 O 0 0 0 0 0 0 10.0131 -0.5647 -3.7373 C 0 0 0 0 0 0 8.9272 -1.0917 -3.4886 O 0 0 0 0 0 0 11.3200 -1.3915 -3.7574 C 0 0 0 0 0 0 11.0283 -2.8775 -3.4516 C 0 0 0 0 0 0 11.9750 -1.2863 -5.1505 C 0 0 0 0 0 0 12.2830 -0.8402 -2.6849 C 0 0 0 0 0 0 7.5956 0.4974 -4.9137 H 0 0 0 0 0 0 7.4342 2.2434 -5.0975 H 0 0 0 0 0 0 8.6555 1.3752 -6.0432 H 0 0 0 0 0 0 6.6077 4.1194 1.2803 H 0 0 0 0 0 0 2.5794 5.7294 -0.2341 H 0 0 0 0 0 0 -1.6677 1.0165 -1.3453 H 0 0 0 0 0 0 -2.0048 6.2283 -1.7414 H 0 0 0 0 0 0 -3.3100 5.0962 -2.1089 H 0 0 0 0 0 0 3.1913 0.3866 -1.1254 H 0 0 0 0 0 0 9.1843 4.0757 0.1395 H 0 0 0 0 0 0 10.3471 -3.3094 -4.1861 H 0 0 0 0 0 0 11.9406 -3.4737 -3.4584 H 0 0 0 0 0 0 10.5664 -2.9974 -2.4702 H 0 0 0 0 0 0 12.2585 -0.2597 -5.3873 H 0 0 0 0 0 0 12.8788 -1.8927 -5.2100 H 0 0 0 0 0 0 11.2968 -1.6274 -5.9339 H 0 0 0 0 0 0 11.8264 -0.8624 -1.6940 H 0 0 0 0 0 0 13.2034 -1.4218 -2.6366 H 0 0 0 0 0 0 12.5628 0.1958 -2.8837 H 0 0 0 0 0 0 6.7952 5.1691 -2.6321 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 33 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 28 2 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 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 60 1 0 0 0 33 50 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 40 1 0 0 0 38 51 1 0 0 0 38 52 1 0 0 0 38 53 1 0 0 0 39 54 1 0 0 0 39 55 1 0 0 0 39 56 1 0 0 0 40 57 1 0 0 0 40 58 1 0 0 0 40 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC03924495 > 2_R_4_34_1_3 > 7_S_33_5_9_8 > 9_S_14_31_7_10 > 12_S_14_11_15_13 > 15_R_30_17_12_16 > 17_R_19_20_15_18 > 43.0439 > 5.65778e-05 > 1 > 2_R_4_34_1_3 > 7_S_33_5_9_8 > 9_S_14_31_7_10 > 12_S_14_11_15_13 > 15_R_30_17_12_16 > 17_R_19_20_15_18 $$$$ ZINC03924496 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 11.9394 -3.3975 -4.5057 C 0 0 0 0 0 0 10.9268 -2.7375 -3.5620 C 0 0 0 0 0 0 11.2881 -2.9571 -2.0855 C 0 0 0 0 0 0 10.9148 -1.3453 -3.8434 O 0 0 0 0 0 0 9.7742 -0.6372 -3.7410 C 0 0 0 0 0 0 8.6711 -1.0973 -3.4391 O 0 0 0 0 0 0 10.0987 0.6503 -4.0246 O 0 0 0 0 0 0 9.0950 1.6446 -3.9941 C 0 0 1 0 0 0 9.6066 2.5952 -4.1640 H 0 0 0 0 0 0 8.0640 1.4348 -5.1230 C 0 0 0 0 0 0 8.3941 1.7502 -2.7886 O 0 0 0 0 0 0 9.0572 2.3317 -1.7598 C 0 0 0 0 0 0 10.2744 2.5530 -1.7287 O 0 0 0 0 0 0 8.1323 2.6590 -0.5647 C 0 0 2 0 0 0 7.7805 1.7141 -0.1536 H 0 0 0 0 0 0 6.8962 3.5266 -0.9744 C 0 0 2 0 0 0 6.0690 3.9353 0.2336 C 0 0 0 0 0 0 4.8030 3.7400 -0.0858 C 0 0 0 0 0 0 4.6477 3.1872 -1.4376 C 0 0 1 0 0 0 4.3632 3.9992 -2.1086 H 0 0 0 0 0 0 5.9604 2.7081 -1.7394 O 0 0 0 0 0 0 3.4931 2.2089 -1.2444 C 0 0 2 0 0 0 2.8248 2.2227 -2.1063 H 0 0 0 0 0 0 2.7819 2.7920 0.0157 C 0 0 1 0 0 0 2.3449 2.0406 0.6748 H 0 0 0 0 0 0 3.7013 3.5990 0.6961 O 0 0 0 0 0 0 1.6331 3.6420 -0.3969 N 0 0 0 0 0 0 1.5666 5.0139 -0.5310 C 0 0 0 0 0 0 0.4044 5.4773 -0.9195 N 0 0 0 0 0 0 -0.3674 4.3334 -1.0775 C 0 0 0 0 0 0 0.3919 3.1792 -0.7561 C 0 0 0 0 0 0 -0.0388 1.8861 -0.8069 N 0 0 0 0 0 0 -1.3144 1.8164 -1.2041 C 0 0 0 0 0 0 -2.1453 2.8131 -1.5330 N 0 0 0 0 0 0 -1.7006 4.0867 -1.4818 C 0 0 0 0 0 0 -2.5446 5.0640 -1.8217 N 0 0 0 0 0 0 3.9101 0.8677 -1.0267 O 0 0 0 0 0 0 7.3079 4.8065 -1.7565 C 0 0 0 0 0 0 8.3176 5.4193 -1.3377 O 0 0 0 0 0 0 8.8882 3.3268 0.4436 O 0 0 0 0 0 0 12.9398 -2.9894 -4.3589 H 0 0 0 0 0 0 11.9863 -4.4738 -4.3409 H 0 0 0 0 0 0 11.6622 -3.2325 -5.5471 H 0 0 0 0 0 0 9.9464 -3.1744 -3.7604 H 0 0 0 0 0 0 12.2600 -2.5242 -1.8471 H 0 0 0 0 0 0 10.5495 -2.4922 -1.4313 H 0 0 0 0 0 0 11.3213 -4.0188 -1.8418 H 0 0 0 0 0 0 7.3972 2.2978 -5.1575 H 0 0 0 0 0 0 8.5730 1.3479 -6.0823 H 0 0 0 0 0 0 7.4561 0.5475 -4.9499 H 0 0 0 0 0 0 6.4909 4.1875 1.1932 H 0 0 0 0 0 0 2.4146 5.6597 -0.3304 H 0 0 0 0 0 0 -1.7319 0.8212 -1.2696 H 0 0 0 0 0 0 -2.1951 6.0113 -1.8002 H 0 0 0 0 0 0 -3.4772 4.8399 -2.1234 H 0 0 0 0 0 0 3.1492 0.3143 -1.0949 H 0 0 0 0 0 0 9.0615 4.1786 0.0297 H 0 0 0 0 0 0 6.6074 5.1609 -2.7317 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 40 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 37 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 54 1 0 0 0 36 55 1 0 0 0 37 56 1 0 0 0 38 39 2 0 0 0 38 58 1 0 0 0 40 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03924496 > 8_S_7_11_10_9 > 14_S_40_12_16_15 > 16_S_21_38_14_17 > 19_S_21_18_22_20 > 22_R_37_24_19_23 > 24_R_26_27_22_25 > 38.2009 > 9.56351e-05 > 1 > 8_S_7_11_10_9 > 14_S_40_12_16_15 > 16_S_21_38_14_17 > 19_S_21_18_22_20 > 22_R_37_24_19_23 > 24_R_26_27_22_25 $$$$ ZINC03924498 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 10.9765 11.3196 -10.9093 C 0 0 0 0 0 0 9.6325 10.9131 -10.3227 C 0 0 0 0 0 0 8.8635 10.1795 -10.9393 O 0 0 0 0 0 0 9.2633 11.6028 -8.6969 S 0 0 0 0 0 0 7.7419 10.8563 -8.2033 C 0 0 0 0 0 0 7.7240 9.9692 -7.1096 C 0 0 0 0 0 0 6.5104 9.3889 -6.6949 C 0 0 0 0 0 0 5.3087 9.6970 -7.3670 C 0 0 0 0 0 0 5.3302 10.5813 -8.4661 C 0 0 0 0 0 0 6.5442 11.1656 -8.8800 C 0 0 0 0 0 0 4.0069 9.0583 -6.9220 C 0 0 0 0 0 0 3.8582 9.1001 -5.5177 O 0 0 0 0 0 0 2.8847 8.3968 -4.9355 C 0 0 0 0 0 0 1.9483 7.8546 -5.5353 O 0 0 0 0 0 0 2.9950 8.3313 -3.3993 C 0 0 2 0 0 0 3.3099 9.3140 -3.0469 H 0 0 0 0 0 0 4.0137 7.2713 -2.8927 C 0 0 1 0 0 0 4.0661 7.1923 -1.3821 C 0 0 0 0 0 0 4.0442 5.9086 -1.0738 C 0 0 0 0 0 0 3.9536 5.0346 -2.2640 C 0 0 2 0 0 0 4.9382 4.6145 -2.4776 H 0 0 0 0 0 0 3.5265 5.9503 -3.2793 O 0 0 0 0 0 0 2.9489 4.0006 -1.7629 C 0 0 2 0 0 0 1.9363 4.3533 -1.9654 H 0 0 0 0 0 0 3.2036 4.0296 -0.2306 C 0 0 1 0 0 0 3.8906 3.2631 0.1326 H 0 0 0 0 0 0 3.6659 5.3073 0.0836 O 0 0 0 0 0 0 1.9204 3.8139 0.4909 N 0 0 0 0 0 0 1.2118 4.6881 1.2879 C 0 0 0 0 0 0 0.1091 4.2030 1.8027 N 0 0 0 0 0 0 0.0615 2.9060 1.3070 C 0 0 0 0 0 0 1.1889 2.6521 0.4842 C 0 0 0 0 0 0 1.4657 1.4897 -0.1749 N 0 0 0 0 0 0 0.5227 0.5679 0.0514 C 0 0 0 0 0 0 -0.5817 0.6676 0.8014 N 0 0 0 0 0 0 -0.8431 1.8264 1.4422 C 0 0 0 0 0 0 -1.9545 1.9021 2.1786 N 0 0 0 0 0 0 3.1519 2.7100 -2.3116 O 0 0 0 0 0 0 5.4427 7.5410 -3.4352 C 0 0 0 0 0 0 5.9562 8.6477 -3.1581 O 0 0 0 0 0 0 1.7130 8.0268 -2.8461 O 0 0 0 0 0 0 11.7838 11.0033 -10.2494 H 0 0 0 0 0 0 11.1241 10.8558 -11.8845 H 0 0 0 0 0 0 11.0236 12.4016 -11.0275 H 0 0 0 0 0 0 8.6318 9.7309 -6.5751 H 0 0 0 0 0 0 6.5020 8.7121 -5.8479 H 0 0 0 0 0 0 4.4154 10.8148 -8.9896 H 0 0 0 0 0 0 6.5576 11.8437 -9.7198 H 0 0 0 0 0 0 4.0009 8.0216 -7.2630 H 0 0 0 0 0 0 3.1627 9.5635 -7.3924 H 0 0 0 0 0 0 3.9626 8.0476 -0.7347 H 0 0 0 0 0 0 1.5439 5.7029 1.4726 H 0 0 0 0 0 0 0.6699 -0.3858 -0.4374 H 0 0 0 0 0 0 -2.1523 2.7773 2.6412 H 0 0 0 0 0 0 -2.5763 1.1132 2.2281 H 0 0 0 0 0 0 2.5843 2.1229 -1.8215 H 0 0 0 0 0 0 1.4844 7.2159 -3.2812 H 0 0 0 0 0 0 6.0031 6.6457 -4.1058 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 46 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 41 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 38 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 53 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 54 1 0 0 0 37 55 1 0 0 0 38 56 1 0 0 0 39 40 2 0 0 0 39 58 1 0 0 0 41 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC03924498 > 15_S_41_13_17_16 > 17_R_22_39_15_18 > 20_R_22_19_23_21 > 23_R_38_25_20_24 > 25_R_27_28_23_26 > 32.1557 > 9.7707e-05 > 1 > 15_S_41_13_17_16 > 17_R_22_39_15_18 > 20_R_22_19_23_21 > 23_R_38_25_20_24 > 25_R_27_28_23_26 $$$$ ZINC03924575 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.5040 5.5317 5.6484 C 0 0 0 0 0 0 4.4107 4.1789 5.8836 C 0 0 0 0 0 0 3.2797 3.6009 5.2799 N 0 0 0 0 0 0 2.6535 4.4548 4.4760 C 0 0 0 0 0 0 3.2854 6.0908 4.5330 S 0 0 0 0 0 0 1.6033 4.0959 3.6690 N 0 0 0 0 0 0 5.4727 3.4604 6.6422 C 0 0 0 0 0 0 5.6425 3.7051 7.8830 N 0 0 0 0 0 0 6.6463 2.9283 8.4959 O 0 0 0 0 0 0 6.6858 3.2753 9.8830 C 0 0 0 0 0 0 7.6826 2.4274 10.6911 C 0 0 0 0 0 0 7.5339 1.1840 10.6915 O 0 0 0 0 0 0 6.3086 2.5474 5.7414 C 0 0 0 0 0 0 7.5259 2.6634 5.5811 O 0 0 0 0 0 0 5.5541 1.7407 4.9833 N 0 0 0 0 0 0 5.8507 1.4655 3.5839 C 0 0 1 0 0 0 6.8721 1.1476 3.3736 H 0 0 0 0 0 0 4.7783 0.5765 2.9494 C 0 0 2 0 0 0 5.1981 -0.1730 2.2760 H 0 0 0 0 0 0 4.2735 1.7480 2.2374 N 0 0 0 0 0 0 5.2872 2.5743 2.6793 C 0 0 0 0 0 0 5.5388 3.7474 2.5082 O 0 0 0 0 0 0 3.0786 1.9413 1.5353 C 0 0 0 0 0 0 2.0589 1.0566 1.6737 C 0 0 0 0 0 0 2.1547 -0.1923 2.5521 C 0 0 0 0 0 0 3.3753 -0.1071 3.8968 S 0 0 0 0 0 0 0.8056 1.1026 0.8593 C 0 0 0 0 0 0 -0.1143 2.3055 0.8190 C 0 0 0 0 0 0 -0.5650 1.0452 1.5052 C 0 0 0 0 0 0 3.1089 3.1632 0.5679 C 0 0 0 0 0 0 2.4267 4.1515 0.9226 O 0 0 0 0 0 0 5.2692 6.2035 6.0036 H 0 0 0 0 0 0 1.5370 3.0938 3.5947 H 0 0 0 0 0 0 1.7738 4.4231 2.7073 H 0 0 0 0 0 0 6.9509 4.3268 9.9968 H 0 0 0 0 0 0 5.7046 3.1323 10.3359 H 0 0 0 0 0 0 4.5624 1.7413 5.1924 H 0 0 0 0 0 0 1.1896 -0.4050 3.0094 H 0 0 0 0 0 0 2.3960 -1.0390 1.9099 H 0 0 0 0 0 0 0.9196 0.5488 -0.0703 H 0 0 0 0 0 0 -0.5541 2.5574 -0.1432 H 0 0 0 0 0 0 0.1196 3.1563 1.4550 H 0 0 0 0 0 0 -0.6274 1.0805 2.5912 H 0 0 0 0 0 0 -1.3297 0.4501 1.0115 H 0 0 0 0 0 0 8.5372 3.0449 11.3685 O 0 5 0 0 0 0 3.8271 3.0295 -0.4460 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 2 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 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 28 29 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 30 31 2 0 0 0 30 46 1 0 0 0 M CHG 2 45 -1 46 -1 M END > ZINC03924575 > 16_R_15_18_21_17 > 18_R_26_20_16_19 > 62.106 > 9.19295e-05 > 1 > 16_R_15_18_21_17 > 18_R_26_20_16_19 $$$$ ZINC03924576 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 7.4520 4.8729 9.9253 C 0 0 0 0 0 0 7.0728 3.3823 9.7422 C 0 0 0 0 0 0 5.7357 3.0658 10.4564 C 0 0 0 0 0 0 8.1785 2.4821 10.3812 C 0 0 0 0 0 0 7.8906 1.2858 10.6232 O 0 0 0 0 0 0 6.9551 3.0901 8.3337 O 0 0 0 0 0 0 5.9168 3.8509 7.7439 N 0 0 0 0 0 0 5.6979 3.5796 6.5178 C 0 0 0 0 0 0 4.6017 4.2777 5.7906 C 0 0 0 0 0 0 4.6886 5.6214 5.5059 C 0 0 0 0 0 0 3.4192 6.1496 4.4331 S 0 0 0 0 0 0 2.7812 4.5151 4.4588 C 0 0 0 0 0 0 3.4432 3.6845 5.2584 N 0 0 0 0 0 0 1.6927 4.1351 3.7147 N 0 0 0 0 0 0 6.4969 2.6494 5.6027 C 0 0 0 0 0 0 7.7039 2.7696 5.3807 O 0 0 0 0 0 0 5.7124 1.8191 4.9031 N 0 0 0 0 0 0 5.9431 1.5095 3.4984 C 0 0 1 0 0 0 6.9546 1.1892 3.2477 H 0 0 0 0 0 0 4.8453 0.6012 2.9391 C 0 0 2 0 0 0 5.2355 -0.1644 2.2660 H 0 0 0 0 0 0 4.3023 1.7523 2.2220 N 0 0 0 0 0 0 5.3323 2.5928 2.5936 C 0 0 0 0 0 0 5.5702 3.7619 2.3804 O 0 0 0 0 0 0 3.0744 1.9238 1.5730 C 0 0 0 0 0 0 2.0661 1.0401 1.7829 C 0 0 0 0 0 0 2.2089 -0.1851 2.6879 C 0 0 0 0 0 0 3.4918 -0.0613 3.9700 S 0 0 0 0 0 0 0.7753 1.0611 1.0283 C 0 0 0 0 0 0 -0.1506 2.2597 1.0006 C 0 0 0 0 0 0 -0.5628 1.0164 1.7401 C 0 0 0 0 0 0 3.0535 3.1198 0.5734 C 0 0 0 0 0 0 2.3845 4.1150 0.9339 O 0 0 0 0 0 0 6.6560 5.5445 9.6099 H 0 0 0 0 0 0 7.6731 5.0918 10.9700 H 0 0 0 0 0 0 8.3438 5.1097 9.3450 H 0 0 0 0 0 0 5.4003 2.0591 10.2065 H 0 0 0 0 0 0 5.8555 3.1108 11.5388 H 0 0 0 0 0 0 4.9450 3.7618 10.1829 H 0 0 0 0 0 0 5.4728 6.3003 5.8010 H 0 0 0 0 0 0 1.6222 3.1314 3.6736 H 0 0 0 0 0 0 1.8175 4.4333 2.7366 H 0 0 0 0 0 0 4.7322 1.8184 5.1602 H 0 0 0 0 0 0 1.2675 -0.3885 3.1962 H 0 0 0 0 0 0 2.4227 -1.0476 2.0572 H 0 0 0 0 0 0 0.8473 0.4835 0.1089 H 0 0 0 0 0 0 -0.6367 2.4850 0.0543 H 0 0 0 0 0 0 0.1098 3.1275 1.6025 H 0 0 0 0 0 0 -0.5735 1.0797 2.8265 H 0 0 0 0 0 0 -1.3475 0.4063 1.2989 H 0 0 0 0 0 0 9.2764 3.0061 10.6882 O 0 5 0 0 0 0 3.7229 2.9614 -0.4698 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 51 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 28 1 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 2 0 0 0 25 32 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC03924576 > 18_R_17_20_23_19 > 20_R_28_22_18_21 > 56.3813 > 0.000115867 > 1 > 18_R_17_20_23_19 > 20_R_28_22_18_21 $$$$ ZINC03924787 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 12.8600 -3.5007 -6.8990 C 0 0 0 0 0 0 12.3401 -3.7488 -5.6869 C 0 0 0 0 0 0 11.1066 -3.0776 -5.1262 C 0 0 0 0 0 0 10.1327 -4.0529 -4.8043 O 0 0 0 0 0 0 9.0074 -3.3955 -4.2841 N 0 0 0 0 0 0 8.0046 -4.1539 -4.0368 C 0 0 0 0 0 0 6.8045 -3.5378 -3.3883 C 0 0 0 0 0 0 6.9298 -2.7263 -2.3116 N 0 0 0 0 0 0 5.7405 -2.3226 -1.8781 C 0 0 0 0 0 0 4.4378 -2.9552 -2.8431 S 0 0 0 0 0 0 5.5452 -3.7599 -3.8314 N 0 0 0 0 0 0 5.6533 -1.4743 -0.7518 N 0 0 0 0 0 0 4.5399 -1.0806 -0.1218 C 0 0 0 0 0 0 3.3899 -1.4138 -0.3831 O 0 0 0 0 0 0 4.8550 -0.2403 0.8947 O 0 0 0 0 0 0 7.9034 -5.6732 -4.3010 C 0 0 0 0 0 0 8.5420 -6.2696 -5.1692 O 0 0 0 0 0 0 7.0457 -6.3209 -3.4996 N 0 0 0 0 0 0 6.6099 -7.6972 -3.6829 C 0 0 1 0 0 0 7.3974 -8.4131 -3.9225 H 0 0 0 0 0 0 5.7166 -8.1270 -2.5129 C 0 0 2 0 0 0 6.0338 -9.0606 -2.0447 H 0 0 0 0 0 0 4.6280 -8.2966 -3.4583 N 0 0 0 0 0 0 5.3366 -7.8050 -4.5330 C 0 0 0 0 0 0 4.9977 -7.4916 -5.6528 O 0 0 0 0 0 0 3.2901 -8.6025 -3.2546 C 0 0 0 0 0 0 2.6953 -8.2560 -2.0863 C 0 0 0 0 0 0 3.4224 -7.5243 -0.9506 C 0 0 0 0 0 0 5.1091 -6.9062 -1.2828 S 0 0 0 0 0 0 1.2449 -8.6168 -1.7391 C 0 0 0 0 0 0 0.9396 -10.0735 -1.8172 N 0 3 0 0 0 0 1.8232 -10.9834 -1.3202 C 0 0 0 0 0 0 1.5168 -12.3617 -1.3036 C 0 0 0 0 0 0 0.2678 -12.7924 -1.7925 C 0 0 0 0 0 0 -0.6423 -11.8365 -2.2847 C 0 0 0 0 0 0 -0.2779 -10.4722 -2.2753 C 0 0 0 0 0 0 2.6802 -9.4915 -4.3846 C 0 0 0 0 0 0 1.4332 -9.4363 -4.4444 O 0 0 0 0 0 0 12.4090 -2.7814 -7.5668 H 0 0 0 0 0 0 13.7436 -4.0191 -7.2409 H 0 0 0 0 0 0 12.8108 -4.4782 -5.0440 H 0 0 0 0 0 0 10.7077 -2.3675 -5.8535 H 0 0 0 0 0 0 11.3909 -2.5163 -4.2343 H 0 0 0 0 0 0 6.5279 -1.1311 -0.3885 H 0 0 0 0 0 0 4.0615 0.0372 1.3294 H 0 0 0 0 0 0 6.5063 -5.8040 -2.8208 H 0 0 0 0 0 0 2.8229 -6.6714 -0.6298 H 0 0 0 0 0 0 3.4883 -8.2015 -0.0990 H 0 0 0 0 0 0 0.9887 -8.3050 -0.7271 H 0 0 0 0 0 0 0.5809 -8.0870 -2.4233 H 0 0 0 0 0 0 2.7673 -10.5972 -0.9687 H 0 0 0 0 0 0 2.2421 -13.0812 -0.9469 H 0 0 0 0 0 0 0.0199 -13.8464 -1.8118 H 0 0 0 0 0 0 -1.5941 -12.1452 -2.6964 H 0 0 0 0 0 0 -0.9154 -9.6944 -2.6680 H 0 0 0 0 0 0 3.4228 -10.4177 -4.7553 O 0 5 0 0 0 0 1 2 2 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 27 2 0 0 0 26 37 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 33 52 1 0 0 0 34 35 2 0 0 0 34 53 1 0 0 0 35 36 1 0 0 0 35 54 1 0 0 0 36 55 1 0 0 0 37 38 2 0 0 0 37 56 1 0 0 0 M CHG 2 31 1 56 -1 M END > ZINC03924787 > 19_R_18_21_24_20 > 21_R_29_23_19_22 > -24.587 > 8.9927e-05 > 1 > 19_R_18_21_24_20 > 21_R_29_23_19_22 $$$$ ZINC03924793 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.9705 -1.2271 -5.3224 C 0 0 0 0 0 0 -8.4562 -1.6747 -4.1132 C 0 0 0 0 0 0 -7.5407 -2.5063 -3.4502 N 0 0 0 0 0 0 -6.3782 -2.5983 -4.0860 C 0 0 0 0 0 0 -6.3325 -1.7473 -5.6187 S 0 0 0 0 0 0 -5.3000 -3.2922 -3.5925 N 0 0 0 0 0 0 -9.8291 -1.2953 -3.6522 C 0 0 0 0 0 0 -10.7880 -1.3602 -4.5070 N 0 0 0 0 0 0 -12.0622 -0.9352 -3.9736 O 0 0 0 0 0 0 -9.9485 -0.7927 -2.1957 C 0 0 0 0 0 0 -11.0084 -0.3366 -1.7538 O 0 0 0 0 0 0 -8.8334 -0.8565 -1.4623 N 0 0 0 0 0 0 -8.6022 -0.1373 -0.2154 C 0 0 1 0 0 0 -9.4383 -0.1227 0.4841 H 0 0 0 0 0 0 -7.2732 -0.5456 0.4269 C 0 0 2 0 0 0 -7.3624 -0.8330 1.4758 H 0 0 0 0 0 0 -6.8138 0.8220 0.2485 N 0 0 0 0 0 0 -7.9267 1.2161 -0.4616 C 0 0 0 0 0 0 -8.2008 2.2001 -1.1161 O 0 0 0 0 0 0 -5.5644 1.3900 0.4870 C 0 0 0 0 0 0 -4.4676 0.5875 0.4467 C 0 0 0 0 0 0 -4.5131 -0.9230 0.1844 C 0 0 0 0 0 0 -6.0771 -1.6011 -0.4674 S 0 0 0 0 0 0 -2.8181 1.1756 0.7634 S 0 0 0 0 0 0 -2.3261 0.1056 2.0897 C 0 0 0 0 0 0 -1.4425 -0.9088 2.0055 C 0 0 0 0 0 0 -0.6634 -1.3928 0.7602 C 0 0 0 0 0 0 -1.2817 -2.1721 0.0023 O 0 0 0 0 0 0 -5.6584 2.8937 0.9399 C 0 0 0 0 0 0 -4.7488 3.6684 0.5769 O 0 0 0 0 0 0 -8.4800 -0.5978 -6.0357 H 0 0 0 0 0 0 -5.3079 -3.3856 -2.5840 H 0 0 0 0 0 0 -4.3975 -2.9759 -3.9165 H 0 0 0 0 0 0 -11.8467 -0.6226 -3.0892 H 0 0 0 0 0 0 -8.0037 -1.2844 -1.8656 H 0 0 0 0 0 0 -3.7047 -1.1949 -0.4950 H 0 0 0 0 0 0 -4.3076 -1.4348 1.1238 H 0 0 0 0 0 0 -2.8066 0.3177 3.0310 H 0 0 0 0 0 0 -1.2425 -1.4691 2.9026 H 0 0 0 0 0 0 0.5417 -1.0647 0.7107 O 0 5 0 0 0 0 -6.6536 3.1776 1.6490 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 32 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 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 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 27 28 2 0 0 0 27 40 1 0 0 0 29 30 2 0 0 0 29 41 1 0 0 0 M CHG 2 40 -1 41 -1 M END > ZINC03924793 > 13_R_12_15_18_14 > 15_R_23_17_13_16 > 34.8128 > 6.93722e-05 > 1 > 13_R_12_15_18_14 > 15_R_23_17_13_16 $$$$ ZINC03925393 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -7.6875 7.9298 3.4380 C 0 0 0 0 0 0 -7.3744 6.5704 2.8106 C 0 0 0 0 0 0 -7.7140 6.6244 1.4306 O 0 0 0 0 0 0 -7.2703 5.4924 0.7349 C 0 0 0 0 0 0 -5.8487 5.7797 0.2232 C 0 0 0 0 0 0 -4.7475 4.8951 0.4076 C 0 0 0 0 0 0 -3.5108 5.2213 -0.2279 C 0 0 0 0 0 0 -3.3548 6.3644 -0.9479 N 0 0 0 0 0 0 -4.3781 7.2122 -1.0708 C 0 0 0 0 0 0 -5.6424 6.9733 -0.5211 C 0 0 0 0 0 0 -6.6516 7.8821 -0.7053 O 0 0 0 0 0 0 -4.1000 8.4648 -1.8717 C 0 0 0 0 0 0 -2.3886 4.3405 -0.2249 N 0 0 0 0 0 0 -1.2792 4.9023 -0.0630 N 0 0 0 0 0 0 -0.0960 4.3243 -0.5985 C 0 0 0 0 0 0 1.1376 4.8158 -0.1166 C 0 0 0 0 0 0 2.3688 4.3894 -0.6659 C 0 0 0 0 0 0 2.3460 3.4441 -1.7211 C 0 0 0 0 0 0 1.1235 2.9392 -2.2339 C 0 0 0 0 0 0 -0.0942 3.3800 -1.6564 C 0 0 0 0 0 0 1.1159 1.9752 -3.3990 C 0 0 0 0 0 0 2.2015 1.5734 -3.8825 O 0 0 0 0 0 0 3.6715 4.9599 -0.1511 C 0 0 0 0 0 0 4.7604 4.5743 -0.6388 O 0 0 0 0 0 0 -4.9091 3.6100 1.2505 C 0 0 0 0 0 0 -5.5138 3.8542 2.5199 O 0 0 0 0 0 0 -6.5701 2.7488 3.1415 P 0 0 0 0 0 0 -5.7762 1.5863 3.6931 O 0 0 0 0 0 0 -8.0881 5.3244 -0.3873 O 0 0 0 0 0 0 -8.1207 3.9760 -0.8374 C 0 0 0 0 0 0 -8.8904 3.9279 -2.1585 C 0 0 0 0 0 0 -7.1026 8.7167 2.9629 H 0 0 0 0 0 0 -8.7443 8.1702 3.3307 H 0 0 0 0 0 0 -7.4460 7.9183 4.5006 H 0 0 0 0 0 0 -7.9552 5.7909 3.3043 H 0 0 0 0 0 0 -6.3180 6.3329 2.9503 H 0 0 0 0 0 0 -7.3810 4.6257 1.3723 H 0 0 0 0 0 0 -7.3869 7.5643 -0.1836 H 0 0 0 0 0 0 -4.7596 8.5010 -2.7375 H 0 0 0 0 0 0 -4.2841 9.3435 -1.2553 H 0 0 0 0 0 0 -3.0668 8.4918 -2.2184 H 0 0 0 0 0 0 1.1510 5.5527 0.6727 H 0 0 0 0 0 0 3.2788 3.1184 -2.1588 H 0 0 0 0 0 0 -1.0220 3.0083 -2.0659 H 0 0 0 0 0 0 -5.4397 2.9042 0.6148 H 0 0 0 0 0 0 -3.9226 3.1840 1.4327 H 0 0 0 0 0 0 -7.1126 3.5855 -0.9844 H 0 0 0 0 0 0 -8.6128 3.3430 -0.0975 H 0 0 0 0 0 0 -9.9082 4.2922 -2.0252 H 0 0 0 0 0 0 -8.3996 4.5443 -2.9111 H 0 0 0 0 0 0 -8.9389 2.9059 -2.5334 H 0 0 0 0 0 0 0.0201 1.6027 -3.8812 O 0 5 0 0 0 0 3.6443 5.8275 0.7553 O 0 5 0 0 0 0 -7.2954 3.5175 4.2299 O 0 5 0 0 0 0 -7.5274 2.3545 2.0335 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 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 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 42 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M CHG 4 52 -1 53 -1 54 -1 55 -1 M END > ZINC03925393 > 123.713 > 7.47165e-05 > 1 $$$$ ZINC03925462 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 7.7490 -1.9527 1.5589 C 0 0 0 0 0 0 6.6777 -2.5348 0.6036 C 0 0 0 0 0 0 5.9265 -3.7109 1.2747 C 0 0 0 0 0 0 7.3713 -3.0864 -0.6830 C 0 0 0 0 0 0 6.7143 -3.8679 -1.4109 O 0 0 0 0 0 0 5.7413 -1.4959 0.2482 O 0 0 0 0 0 0 5.0519 -1.0227 1.3904 N 0 0 0 0 0 0 4.1420 -0.1675 1.1361 C 0 0 0 0 0 0 3.3073 0.3757 2.2437 C 0 0 0 0 0 0 3.8519 1.2099 3.1932 C 0 0 0 0 0 0 2.6379 1.9008 4.2375 S 0 0 0 0 0 0 1.4285 0.9747 3.3666 C 0 0 0 0 0 0 1.9247 0.1856 2.4186 N 0 0 0 0 0 0 0.0867 1.0628 3.6448 N 0 0 0 0 0 0 3.8149 0.4845 -0.2082 C 0 0 0 0 0 0 4.6227 1.1365 -0.8735 O 0 0 0 0 0 0 2.5049 0.4557 -0.4872 N 0 0 0 0 0 0 1.7973 1.5873 -1.0721 C 0 0 1 0 0 0 2.2249 1.9841 -1.9931 H 0 0 0 0 0 0 0.2904 1.3225 -1.1441 C 0 0 2 0 0 0 -0.1566 1.6820 -2.0727 H 0 0 0 0 0 0 0.1067 2.2559 -0.0345 N 0 0 0 0 0 0 1.4371 2.6205 0.0085 C 0 0 0 0 0 0 2.0686 3.3628 0.7289 O 0 0 0 0 0 0 -0.9892 2.4690 0.8074 C 0 0 0 0 0 0 -2.0182 1.5861 0.8231 C 0 0 0 0 0 0 -2.0654 0.3368 -0.0565 C 0 0 0 0 0 0 -0.4501 -0.2685 -0.6304 S 0 0 0 0 0 0 -3.2870 1.7979 1.6430 C 0 0 0 0 0 0 -4.4273 2.3856 0.8289 C 0 0 0 0 0 0 -4.4454 3.7684 0.5379 C 0 0 0 0 0 0 -5.4995 4.3184 -0.2161 C 0 0 0 0 0 0 -6.5394 3.4938 -0.6858 C 0 0 0 0 0 0 -6.5238 2.1118 -0.4018 C 0 0 0 0 0 0 -5.4695 1.5613 0.3529 C 0 0 0 0 0 0 -5.4754 0.2292 0.6078 F 0 0 0 0 0 0 -7.5153 1.2820 -0.8445 O 0 0 0 0 0 0 -7.5466 4.0622 -1.4135 O 0 0 0 0 0 0 -5.5350 5.6439 -0.4975 F 0 0 0 0 0 0 -0.9208 3.7919 1.6259 C 0 0 0 0 0 0 -0.9714 4.8440 0.9559 O 0 0 0 0 0 0 7.3329 -1.6667 2.5228 H 0 0 0 0 0 0 8.5401 -2.6793 1.7442 H 0 0 0 0 0 0 8.2113 -1.0708 1.1152 H 0 0 0 0 0 0 5.0821 -4.0230 0.6599 H 0 0 0 0 0 0 6.5829 -4.5734 1.3897 H 0 0 0 0 0 0 5.5472 -3.4513 2.2612 H 0 0 0 0 0 0 4.8838 1.5110 3.2804 H 0 0 0 0 0 0 -0.4538 0.6555 2.9002 H 0 0 0 0 0 0 -0.2020 2.0488 3.6973 H 0 0 0 0 0 0 1.9338 -0.0999 0.1386 H 0 0 0 0 0 0 -2.6901 0.5531 -0.9230 H 0 0 0 0 0 0 -2.5439 -0.4781 0.4863 H 0 0 0 0 0 0 -3.5862 0.8504 2.0912 H 0 0 0 0 0 0 -3.1056 2.4536 2.4936 H 0 0 0 0 0 0 -3.6470 4.4106 0.8869 H 0 0 0 0 0 0 -7.3172 0.3972 -0.5756 H 0 0 0 0 0 0 -7.3595 4.9838 -1.5159 H 0 0 0 0 0 0 8.5696 -2.7824 -0.8968 O 0 5 0 0 0 0 -0.9267 3.6492 2.8694 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 2 0 0 0 4 59 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 28 1 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 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 39 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 37 57 1 0 0 0 38 58 1 0 0 0 40 41 2 0 0 0 40 60 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC03925462 > 18_R_17_20_23_19 > 20_R_28_22_18_21 > 45.7873 > 8.24134e-05 > 1 > 18_R_17_20_23_19 > 20_R_28_22_18_21 $$$$ ZINC03925467 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -11.0745 -2.8851 -5.6372 C 0 0 0 0 0 0 -9.7980 -2.6846 -6.4919 C 0 0 0 0 0 0 -9.6925 -1.2186 -6.9799 C 0 0 0 0 0 0 -9.8737 -3.6043 -7.7549 C 0 0 0 0 0 0 -10.7160 -4.5349 -7.7718 O 0 0 0 0 0 0 -8.6357 -3.0157 -5.7003 O 0 0 0 0 0 0 -8.5321 -2.1598 -4.5743 N 0 0 0 0 0 0 -7.4783 -2.3187 -3.8728 C 0 0 0 0 0 0 -7.2200 -1.4083 -2.7173 C 0 0 0 0 0 0 -7.1276 -1.8893 -1.4284 C 0 0 0 0 0 0 -6.6472 -0.6615 -0.2913 S 0 0 0 0 0 0 -6.6262 0.4866 -1.6156 C 0 0 0 0 0 0 -6.9606 -0.0295 -2.7960 N 0 0 0 0 0 0 -6.2696 1.8014 -1.4298 N 0 0 0 0 0 0 -6.3675 -3.3569 -4.0625 C 0 0 0 0 0 0 -6.5556 -4.5655 -4.2126 O 0 0 0 0 0 0 -5.1497 -2.8268 -3.8814 N 0 0 0 0 0 0 -4.0020 -3.5319 -3.3247 C 0 0 1 0 0 0 -3.6415 -4.3784 -3.9088 H 0 0 0 0 0 0 -2.9123 -2.5220 -2.9366 C 0 0 2 0 0 0 -1.9242 -2.7700 -3.3272 H 0 0 0 0 0 0 -3.0941 -2.9124 -1.5504 N 0 0 0 0 0 0 -4.1394 -3.7695 -1.8114 C 0 0 0 0 0 0 -4.9192 -4.3593 -1.0928 O 0 0 0 0 0 0 -2.5524 -2.3946 -0.3796 C 0 0 0 0 0 0 -2.2891 -1.0638 -0.3050 C 0 0 0 0 0 0 -2.4992 -0.0951 -1.4814 C 0 0 0 0 0 0 -3.2554 -0.7231 -3.0230 S 0 0 0 0 0 0 -1.6950 -0.4220 0.9560 C 0 0 0 0 0 0 -1.1452 1.0005 0.8236 C 0 0 0 0 0 0 0.1879 1.1443 0.3683 C 0 0 0 0 0 0 0.7646 2.4188 0.2198 C 0 0 0 0 0 0 -0.0099 3.5419 0.5363 C 0 0 0 0 0 0 -1.3239 3.4394 0.9890 C 0 0 0 0 0 0 -1.9216 2.1562 1.1435 C 0 0 0 0 0 0 -3.3117 2.0177 1.6207 N 0 3 0 0 0 0 -4.2172 2.0206 0.7854 O 0 0 0 0 0 0 -3.4927 1.8315 2.8232 O 0 5 0 0 0 0 0.4029 4.8210 0.4484 O 0 0 0 0 0 0 -2.1874 -3.5127 0.6684 C 0 0 0 0 0 0 -1.8488 -4.6181 0.1850 O 0 0 0 0 0 0 -11.1399 -2.1722 -4.8175 H 0 0 0 0 0 0 -11.9717 -2.7704 -6.2453 H 0 0 0 0 0 0 -11.0908 -3.8891 -5.2132 H 0 0 0 0 0 0 -8.7273 -1.0457 -7.4563 H 0 0 0 0 0 0 -10.4652 -0.9985 -7.7162 H 0 0 0 0 0 0 -9.7980 -0.5030 -6.1665 H 0 0 0 0 0 0 -7.2437 -2.9099 -1.0904 H 0 0 0 0 0 0 -5.9034 2.2551 -2.2502 H 0 0 0 0 0 0 -5.6882 1.9642 -0.6094 H 0 0 0 0 0 0 -5.0994 -1.8217 -3.7686 H 0 0 0 0 0 0 -3.1006 0.7507 -1.1531 H 0 0 0 0 0 0 -1.5249 0.3047 -1.7601 H 0 0 0 0 0 0 -0.8826 -1.0520 1.3187 H 0 0 0 0 0 0 -2.4504 -0.4623 1.7410 H 0 0 0 0 0 0 0.7684 0.2666 0.1280 H 0 0 0 0 0 0 1.7784 2.5360 -0.1284 H 0 0 0 0 0 0 -0.4789 5.1098 0.7652 H 0 0 0 0 0 0 -9.1426 -3.3211 -8.7341 O 0 5 0 0 0 0 -1.9360 4.6441 1.2554 O 0 5 0 0 0 0 -2.1693 -3.1846 1.8735 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 2 0 0 0 4 59 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 28 1 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 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 39 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 39 58 1 0 0 0 40 41 2 0 0 0 40 61 1 0 0 0 M CHG 5 36 1 38 -1 59 -1 60 -1 61 -1 M END > ZINC03925467 > 18_R_17_20_23_19 > 20_R_28_22_18_21 > 108.326 > 0.000114475 > 1 > 18_R_17_20_23_19 > 20_R_28_22_18_21 $$$$ ZINC03925610 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.3660 1.9862 7.8439 C 0 0 0 0 0 0 -1.9981 2.0902 6.5819 O 0 0 0 0 0 0 -1.2334 1.3693 5.6522 N 0 0 0 0 0 0 -1.7243 1.3224 4.4694 C 0 0 0 0 0 0 -0.9380 0.6033 3.4193 C 0 0 0 0 0 0 -0.4532 -0.6666 3.6468 C 0 0 0 0 0 0 0.3779 -1.3229 2.2615 S 0 0 0 0 0 0 0.0667 0.1854 1.4228 C 0 0 0 0 0 0 -0.5763 1.0888 2.1506 N 0 0 0 0 0 0 0.4525 0.4050 0.1224 N 0 0 0 0 0 0 -3.0968 1.8624 4.0100 C 0 0 0 0 0 0 -4.0754 1.9722 4.7520 O 0 0 0 0 0 0 -3.1647 2.1458 2.7047 N 0 0 0 0 0 0 -4.3923 2.2483 1.9304 C 0 0 1 0 0 0 -5.2617 2.6338 2.4646 H 0 0 0 0 0 0 -4.1557 2.9228 0.5756 C 0 0 2 0 0 0 -4.8445 3.7450 0.3745 H 0 0 0 0 0 0 -4.5493 1.6792 -0.0665 N 0 0 0 0 0 0 -4.6337 0.9739 1.1147 C 0 0 0 0 0 0 -4.7279 -0.2072 1.3727 O 0 0 0 0 0 0 -4.5591 1.3246 -1.4139 C 0 0 0 0 0 0 -3.7333 1.9740 -2.2751 C 0 0 0 0 0 0 -2.7690 3.0866 -1.8412 C 0 0 0 0 0 0 -2.4722 3.2759 -0.0517 S 0 0 0 0 0 0 -3.7353 1.7584 -3.7871 C 0 0 0 0 0 0 -4.3373 3.2123 -4.7013 S 0 0 0 0 0 0 -4.1869 2.8227 -6.4276 C 0 0 0 0 0 0 -4.5683 3.8370 -7.3814 C 0 0 0 0 0 0 -4.4636 3.5734 -8.6928 C 0 0 0 0 0 0 -4.0005 2.3721 -9.1798 O 0 0 0 0 0 0 -3.6164 1.3538 -8.3350 C 0 0 0 0 0 0 -3.1841 0.2874 -8.7675 O 0 0 0 0 0 0 -3.7389 1.6331 -6.8821 C 0 0 0 0 0 0 -5.6920 0.2991 -1.7624 C 0 0 0 0 0 0 -6.7837 0.4866 -1.1818 O 0 0 0 0 0 0 -0.3593 2.4062 7.8203 H 0 0 0 0 0 0 -1.3079 0.9478 8.1738 H 0 0 0 0 0 0 -1.9431 2.5400 8.5845 H 0 0 0 0 0 0 -0.5699 -1.2594 4.5411 H 0 0 0 0 0 0 -0.0519 1.1517 -0.3351 H 0 0 0 0 0 0 0.5485 -0.4206 -0.4490 H 0 0 0 0 0 0 -2.3210 2.0236 2.1517 H 0 0 0 0 0 0 -1.8050 2.9400 -2.3276 H 0 0 0 0 0 0 -3.1648 4.0345 -2.2047 H 0 0 0 0 0 0 -2.7157 1.5338 -4.0984 H 0 0 0 0 0 0 -4.3385 0.9083 -4.0905 H 0 0 0 0 0 0 -4.9419 4.7924 -7.0413 H 0 0 0 0 0 0 -4.7286 4.2615 -9.4812 H 0 0 0 0 0 0 -3.4524 0.8351 -6.2162 H 0 0 0 0 0 0 -5.4112 -0.5758 -2.6084 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 19 1 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 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 33 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 49 1 0 0 0 34 35 2 0 0 0 34 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC03925610 > 14_R_13_16_19_15 > 16_R_24_18_14_17 > 2.45678 > 8.10352e-05 > 1 > 14_R_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC03926060 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 7.8482 -1.8590 -4.5182 C 0 0 0 0 0 0 6.3594 -1.6406 -4.6818 C 0 0 0 0 0 0 5.4515 -2.1728 -3.7448 C 0 0 0 0 0 0 4.0630 -1.9368 -3.9452 C 0 0 0 0 0 0 3.6671 -1.2022 -5.0881 C 0 0 0 0 0 0 4.6661 -0.7235 -5.9506 C 0 0 0 0 0 0 5.9899 -0.9197 -5.7567 N 0 0 0 0 0 0 2.1914 -0.9091 -5.4081 C 0 0 0 0 0 0 1.4186 -2.0920 -5.5883 O 0 0 0 0 0 0 -0.0461 -2.2442 -4.8445 P 0 0 0 0 0 0 -0.5394 -0.8648 -4.4717 O 0 0 0 0 0 0 3.0294 -2.4180 -3.0165 C 0 0 0 0 0 0 3.1434 -3.4484 -2.2512 N 0 0 0 0 0 0 1.8756 -3.7950 -1.7444 N 0 0 1 0 0 0 1.3917 -3.2401 -0.1826 S 0 0 0 0 0 0 2.5465 -3.4182 0.7180 O 0 0 0 0 0 0 0.1075 -3.8667 0.1697 O 0 0 0 0 0 0 1.1340 -1.4821 -0.4229 C 0 0 0 0 0 0 0.0946 -1.0364 -1.2517 C 0 0 0 0 0 0 -0.0250 0.3327 -1.5447 C 0 0 0 0 0 0 0.8675 1.2823 -0.9916 C 0 0 0 0 0 0 1.8808 0.8209 -0.1127 C 0 0 0 0 0 0 2.0172 -0.5553 0.1642 C 0 0 0 0 0 0 0.7374 2.7559 -1.4096 C 0 0 0 0 0 0 -0.6772 3.2691 -1.0748 C 0 0 0 0 0 0 1.7540 3.6741 -0.6973 C 0 0 0 0 0 0 0.9779 2.8685 -2.9283 C 0 0 0 0 0 0 5.9194 -2.8931 -2.6758 O 0 0 0 0 0 0 8.0656 -2.9266 -4.5255 H 0 0 0 0 0 0 8.4133 -1.3834 -5.3193 H 0 0 0 0 0 0 8.1790 -1.4471 -3.5654 H 0 0 0 0 0 0 4.4042 -0.1534 -6.8298 H 0 0 0 0 0 0 1.8681 -0.2276 -4.6234 H 0 0 0 0 0 0 2.1713 -0.3354 -6.3388 H 0 0 0 0 0 0 2.1078 -1.8389 -3.0097 H 0 0 0 0 0 0 1.1191 -3.5813 -2.4692 H 0 0 0 0 0 0 -0.5623 -1.7489 -1.7333 H 0 0 0 0 0 0 -0.7807 0.6169 -2.2648 H 0 0 0 0 0 0 2.5942 1.4959 0.3302 H 0 0 0 0 0 0 2.8179 -0.9125 0.7931 H 0 0 0 0 0 0 -0.8912 3.1658 -0.0109 H 0 0 0 0 0 0 -0.7948 4.3194 -1.3401 H 0 0 0 0 0 0 -1.4461 2.7167 -1.6163 H 0 0 0 0 0 0 2.7804 3.3924 -0.9350 H 0 0 0 0 0 0 1.6300 4.7122 -1.0058 H 0 0 0 0 0 0 1.6325 3.6409 0.3856 H 0 0 0 0 0 0 0.2544 2.2837 -3.5004 H 0 0 0 0 0 0 0.9073 3.8981 -3.2771 H 0 0 0 0 0 0 1.9641 2.4897 -3.1994 H 0 0 0 0 0 0 5.1811 -3.3020 -2.2277 H 0 0 0 0 0 0 -0.9403 -2.9358 -5.8457 O 0 5 0 0 0 0 0.2112 -3.1039 -3.6116 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 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 12 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 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 51 1 0 0 0 10 52 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 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC03926060 > -53.9051 > 0.00010814 > 1 > 14_S_15_13_36 $$$$ ZINC03926314 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 3.5846 5.8307 -4.3953 C 0 0 0 0 0 0 4.7279 5.5395 -3.4358 C 0 0 0 0 0 0 4.7349 6.0235 -2.3032 O 0 0 0 0 0 0 5.8214 4.6681 -3.9484 C 0 0 0 0 0 0 6.6071 5.1686 -5.0065 C 0 0 0 0 0 0 7.7129 4.4425 -5.4859 C 0 0 0 0 0 0 8.5829 5.0027 -6.5513 C 0 0 0 0 0 0 8.7635 6.2189 -6.6405 O 0 0 0 0 0 0 9.3267 3.9694 -7.3328 C 0 0 0 0 0 0 9.6214 2.7614 -6.6456 C 0 0 0 0 0 0 10.4499 1.7866 -7.2329 C 0 0 0 0 0 0 10.9857 2.0142 -8.5067 C 0 0 0 0 0 0 10.6634 3.1716 -9.2215 C 0 0 0 0 0 0 9.7898 4.1478 -8.6734 C 0 0 0 0 0 0 9.3345 5.2890 -9.5499 C 0 0 0 0 0 0 10.0899 5.6239 -10.4951 O 0 0 0 0 0 0 11.2213 3.3015 -10.4654 O 0 0 0 0 0 0 11.8184 1.1336 -9.1200 O 0 0 0 0 0 0 9.1402 2.5038 -5.3831 O 0 0 0 0 0 0 8.0442 3.1951 -4.9139 C 0 0 0 0 0 0 7.2788 2.6761 -3.8325 C 0 0 0 0 0 0 6.1562 3.4201 -3.3462 C 0 0 0 0 0 0 5.3322 2.9257 -2.2080 C 0 0 0 0 0 0 5.8601 2.8173 -0.9701 C 0 0 0 0 0 0 5.2006 2.2936 0.1128 O 0 0 0 0 0 0 3.8277 2.2276 0.0658 C 0 0 0 0 0 0 3.1369 2.0193 1.2744 C 0 0 0 0 0 0 1.7363 1.9736 1.2668 C 0 0 0 0 0 0 1.0196 2.2044 0.0884 C 0 0 0 0 0 0 1.6930 2.4719 -1.1325 C 0 0 0 0 0 0 3.1182 2.3709 -1.1550 C 0 0 0 0 0 0 3.9521 2.4210 -2.3940 C 0 0 0 0 0 0 3.5894 1.9894 -3.4893 O 0 0 0 0 0 0 0.8872 2.9492 -2.3173 C 0 0 0 0 0 0 1.3791 3.7872 -3.1027 O 0 0 0 0 0 0 -0.3465 2.1862 0.1832 O 0 0 0 0 0 0 1.0019 1.7489 2.3874 O 0 0 0 0 0 0 7.6426 1.3386 -3.2624 C 0 0 0 0 0 0 6.8364 0.4515 -2.9881 O 0 0 0 0 0 0 9.1103 1.1040 -2.9187 C 0 0 0 0 0 0 3.2979 4.9173 -4.9178 H 0 0 0 0 0 0 2.7120 6.1775 -3.8416 H 0 0 0 0 0 0 3.8705 6.5861 -5.1250 H 0 0 0 0 0 0 6.3799 6.1307 -5.4472 H 0 0 0 0 0 0 10.6860 0.8778 -6.7016 H 0 0 0 0 0 0 10.9171 4.1835 -10.7492 H 0 0 0 0 0 0 11.9657 1.5723 -9.9555 H 0 0 0 0 0 0 6.8668 3.1132 -0.7210 H 0 0 0 0 0 0 3.6796 1.8868 2.1970 H 0 0 0 0 0 0 -0.6268 2.3356 -0.7390 H 0 0 0 0 0 0 0.1165 1.8195 2.0362 H 0 0 0 0 0 0 9.1894 0.5199 -2.0027 H 0 0 0 0 0 0 9.5975 0.5558 -3.7242 H 0 0 0 0 0 0 9.6282 2.0516 -2.7735 H 0 0 0 0 0 0 8.1917 5.7660 -9.3998 O 0 5 0 0 0 0 -0.3175 2.5979 -2.3699 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 22 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 55 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 32 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 37 1 0 0 0 29 30 2 0 0 0 29 36 1 0 0 0 30 31 1 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 36 50 1 0 0 0 37 51 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 40 52 1 0 0 0 40 53 1 0 0 0 40 54 1 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC03926314 > 17.3536 > 4.46224e-05 > 1 $$$$ ZINC03926902 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.4840 -0.1075 6.1407 C 0 0 0 0 0 0 0.7120 -0.4319 6.8915 N 0 0 0 0 0 0 1.8974 -0.9429 6.5246 C 0 0 0 0 0 0 2.6983 -1.0658 7.5751 N 0 0 0 0 0 0 1.9400 -0.5936 8.6290 N 0 0 0 0 0 0 0.7603 -0.2159 8.2297 N 0 0 0 0 0 0 2.3433 -1.4020 4.8817 S 0 0 0 0 0 0 2.5070 0.2584 4.1690 C 0 0 0 0 0 0 1.6702 0.3925 2.9174 C 0 0 0 0 0 0 0.5214 1.0875 2.8676 C 0 0 0 0 0 0 -0.3269 1.2335 1.6902 C 0 0 0 0 0 0 -1.6496 1.5350 1.8253 C 0 0 0 0 0 0 -2.4348 1.6850 0.6826 N 0 0 0 0 0 0 -2.2571 1.1711 -0.6651 C 0 0 1 0 0 0 -2.3930 0.0905 -0.7329 H 0 0 0 0 0 0 -3.4957 1.9677 -1.0857 C 0 0 1 0 0 0 -4.3632 1.3378 -1.2875 H 0 0 0 0 0 0 -3.4397 2.5593 0.3248 C 0 0 0 0 0 0 -3.9710 3.4957 0.8826 O 0 0 0 0 0 0 -3.1882 2.9668 -2.1012 N 0 0 0 0 0 0 -4.0821 3.5500 -2.9045 C 0 0 0 0 0 0 -5.2408 3.1361 -3.0105 O 0 0 0 0 0 0 -3.5928 4.7920 -3.6864 C 0 0 0 0 0 0 -4.2715 5.4309 -4.5725 N 0 0 0 0 0 0 -5.5756 4.8619 -4.8253 O 0 0 0 0 0 0 -2.2378 5.3338 -3.3283 C 0 0 0 0 0 0 -2.0043 6.6931 -3.3287 C 0 0 0 0 0 0 -0.3728 7.1000 -2.8668 S 0 0 0 0 0 0 -0.0444 5.3853 -2.7175 C 0 0 0 0 0 0 -1.0774 4.6075 -3.0120 N 0 0 0 0 0 0 1.1758 4.8933 -2.3205 N 0 0 0 0 0 0 -0.5643 1.6740 -1.1369 S 0 0 0 0 0 0 0.3241 1.0244 0.3138 C 0 0 0 0 0 0 -2.5209 1.5554 3.1429 C 0 0 0 0 0 0 -3.6365 0.9969 3.0522 O 0 0 0 0 0 0 -0.4458 -0.5411 5.1419 H 0 0 0 0 0 0 -1.3650 -0.4919 6.6537 H 0 0 0 0 0 0 -0.5751 0.9749 6.0529 H 0 0 0 0 0 0 3.5531 0.4486 3.9297 H 0 0 0 0 0 0 2.2087 1.0149 4.8967 H 0 0 0 0 0 0 2.0341 -0.1329 2.0475 H 0 0 0 0 0 0 0.2292 1.5872 3.7769 H 0 0 0 0 0 0 -2.2388 3.3306 -2.0875 H 0 0 0 0 0 0 -5.6537 4.1619 -4.1699 H 0 0 0 0 0 0 -2.7133 7.4727 -3.5654 H 0 0 0 0 0 0 1.1597 3.9395 -1.9848 H 0 0 0 0 0 0 1.7631 5.5125 -1.7842 H 0 0 0 0 0 0 0.4433 -0.0495 0.1704 H 0 0 0 0 0 0 1.3234 1.4595 0.3127 H 0 0 0 0 0 0 -1.9998 2.0350 4.1722 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 32 33 1 0 0 0 33 48 1 0 0 0 33 49 1 0 0 0 34 35 2 0 0 0 34 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC03926902 > 14_R_32_13_16_15 > 16_R_20_14_18_17 > -1.7821 > 4.55326e-05 > 1 > 14_R_32_13_16_15 > 16_R_20_14_18_17 $$$$ ZINC03927468 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.3627 -0.7246 1.6179 C 0 0 0 0 0 0 1.1844 0.0481 1.7566 O 0 0 0 0 0 0 0.0019 -0.5038 1.4386 C 0 0 0 0 0 0 -0.1247 -1.6774 1.0861 O 0 0 0 0 0 0 -1.0900 0.4696 1.6235 C 0 0 0 0 0 0 -2.3782 0.2966 1.2642 C 0 0 0 0 0 0 -3.0945 -1.1053 0.4423 S 0 0 0 0 0 0 -4.8202 -0.6749 0.4442 C 0 0 0 0 0 0 -5.3142 0.4476 -0.1363 C 0 0 0 0 0 0 -6.6883 0.7118 -0.0749 N 0 0 0 0 0 0 -7.7479 0.0600 0.6955 C 0 0 1 0 0 0 -7.7976 0.4197 1.7248 H 0 0 0 0 0 0 -8.7788 0.7359 -0.2111 C 0 0 1 0 0 0 -9.4763 1.3868 0.3164 H 0 0 0 0 0 0 -7.5690 1.4266 -0.8624 C 0 0 0 0 0 0 -7.4257 2.1941 -1.7893 O 0 0 0 0 0 0 -9.3833 -0.2194 -1.1289 N 0 0 0 0 0 0 -10.2582 0.1388 -2.0778 C 0 0 0 0 0 0 -11.0410 1.0821 -1.9426 O 0 0 0 0 0 0 -10.0226 -0.5921 -3.4028 C 0 0 0 0 0 0 -10.8926 -1.1246 -4.1698 N 0 0 0 0 0 0 -12.1984 -1.1473 -3.6393 O 0 0 0 0 0 0 -13.0445 -1.8149 -4.5798 C 0 0 0 0 0 0 -14.4876 -1.9908 -4.0774 C 0 0 0 0 0 0 -15.4044 -1.5665 -4.8190 O 0 0 0 0 0 0 -8.5946 -0.5451 -3.8269 C 0 0 0 0 0 0 -8.2004 0.2369 -4.8886 C 0 0 0 0 0 0 -6.4648 0.3204 -5.0367 S 0 0 0 0 0 0 -6.3416 -0.7696 -3.6671 C 0 0 0 0 0 0 -7.5132 -1.1852 -3.1948 N 0 0 0 0 0 0 -5.1353 -1.1556 -3.1381 N 0 0 0 0 0 0 -7.4164 -1.7388 0.6481 S 0 0 0 0 0 0 -5.6814 -1.6922 1.1841 C 0 0 0 0 0 0 -4.4869 1.5269 -0.8995 C 0 0 0 0 0 0 -3.9444 1.1421 -1.9597 O 0 0 0 0 0 0 3.2317 -0.1324 1.9035 H 0 0 0 0 0 0 2.3248 -1.6080 2.2564 H 0 0 0 0 0 0 2.4937 -1.0477 0.5842 H 0 0 0 0 0 0 -0.8257 1.4066 2.0890 H 0 0 0 0 0 0 -3.0744 1.0963 1.4737 H 0 0 0 0 0 0 -8.7756 -0.9967 -1.3622 H 0 0 0 0 0 0 -13.0678 -1.2610 -5.5187 H 0 0 0 0 0 0 -12.6576 -2.8110 -4.7947 H 0 0 0 0 0 0 -8.8323 0.8257 -5.5343 H 0 0 0 0 0 0 -5.2536 -1.5857 -2.2361 H 0 0 0 0 0 0 -4.5435 -0.3269 -2.9764 H 0 0 0 0 0 0 -5.2583 -2.6902 1.0688 H 0 0 0 0 0 0 -5.6509 -1.4501 2.2461 H 0 0 0 0 0 0 -14.6671 -2.6143 -3.0063 O 0 5 0 0 0 0 -4.4043 2.6374 -0.3320 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 49 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 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 45 1 0 0 0 31 46 1 0 0 0 32 33 1 0 0 0 33 47 1 0 0 0 33 48 1 0 0 0 34 35 2 0 0 0 34 50 1 0 0 0 M CHG 2 49 -1 50 -1 M END > ZINC03927468 > 11_R_32_10_13_12 > 13_R_17_11_15_14 > 48.4934 > 5.12546e-05 > 1 > 11_R_32_10_13_12 > 13_R_17_11_15_14 $$$$ ZINC03928498 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.7150 5.7681 0.6216 C 0 0 0 0 0 0 -0.6983 7.1739 0.5395 C 0 0 0 0 0 0 -1.5549 7.9387 1.3579 C 0 0 0 0 0 0 -2.4414 7.2919 2.2401 C 0 0 0 0 0 0 -2.4561 5.8848 2.3213 C 0 0 0 0 0 0 -1.5820 5.1117 1.5259 C 0 0 0 0 0 0 -1.6072 3.6101 1.6201 C 0 0 0 0 0 0 -2.6349 3.0210 1.9587 O 0 0 0 0 0 0 -0.4369 3.0184 1.3905 N 0 0 0 0 0 0 -0.0543 1.6313 1.5701 C 0 0 1 0 0 0 -0.7609 1.1217 2.2265 H 0 0 0 0 0 0 0.0206 0.9053 0.2028 C 0 0 0 0 0 0 -1.3326 0.7882 -0.5383 C 0 0 0 0 0 0 -1.2222 0.0798 -1.8889 C 0 0 0 0 0 0 -1.8407 -0.9996 -2.0259 O 0 0 0 0 0 0 1.3000 1.7195 2.2978 C 0 0 0 0 0 0 1.9833 2.7577 2.0978 O 0 0 0 0 0 0 -1.5377 9.7062 1.2960 S 0 0 0 0 0 0 0.1432 10.1907 0.8197 C 0 0 0 0 0 0 0.3470 11.7040 0.9708 C 0 0 0 0 0 0 1.7513 12.1680 0.5365 C 0 0 2 0 0 0 1.9607 11.8484 -0.4856 H 0 0 0 0 0 0 2.8762 11.6829 1.4956 C 0 0 0 0 0 0 3.6418 12.8742 1.8601 N 0 0 0 0 0 0 3.0554 13.9724 1.3855 C 0 0 0 0 0 0 1.9631 13.6618 0.6031 C 0 0 0 0 0 0 1.2910 14.7356 0.0112 C 0 0 0 0 0 0 1.6878 15.9993 0.2417 N 0 0 0 0 0 0 2.7361 16.1522 1.0479 C 0 0 0 0 0 0 3.4651 15.2183 1.6447 N 0 0 0 0 0 0 3.1237 17.4361 1.2752 N 0 0 0 0 0 0 0.2484 14.5749 -0.8070 N 0 0 0 0 0 0 -0.0579 5.1897 -0.0142 H 0 0 0 0 0 0 -0.0254 7.6423 -0.1600 H 0 0 0 0 0 0 -3.1062 7.8719 2.8617 H 0 0 0 0 0 0 -3.1331 5.3869 3.0009 H 0 0 0 0 0 0 0.4162 3.5695 1.3619 H 0 0 0 0 0 0 0.4188 -0.0975 0.3612 H 0 0 0 0 0 0 0.7435 1.4093 -0.4404 H 0 0 0 0 0 0 -2.0529 0.2579 0.0837 H 0 0 0 0 0 0 -1.7492 1.7760 -0.7263 H 0 0 0 0 0 0 0.8506 9.6417 1.4423 H 0 0 0 0 0 0 0.3192 9.8911 -0.2136 H 0 0 0 0 0 0 -0.4132 12.2055 0.3738 H 0 0 0 0 0 0 0.1617 11.9967 2.0053 H 0 0 0 0 0 0 2.4664 11.2352 2.4024 H 0 0 0 0 0 0 3.5155 10.9395 1.0167 H 0 0 0 0 0 0 4.2211 12.9254 2.6832 H 0 0 0 0 0 0 2.7746 18.1173 0.6235 H 0 0 0 0 0 0 4.0543 17.5504 1.6385 H 0 0 0 0 0 0 -0.2024 13.6770 -0.8800 H 0 0 0 0 0 0 -0.2894 15.3860 -1.0650 H 0 0 0 0 0 0 -0.5533 0.6421 -2.7847 O 0 5 0 0 0 0 1.6068 0.8040 3.0907 O 0 5 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 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 53 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC03928498 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > -117.245 > 0.00010929 > 1 > 10_S_9_16_12_11 > 21_S_23_26_20_22 $$$$ ZINC03928498 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.8833 7.0060 0.5576 C 0 0 0 0 0 0 -2.7804 8.0906 0.5893 C 0 0 0 0 0 0 -3.1624 8.6358 1.8307 C 0 0 0 0 0 0 -2.8004 7.9963 3.0318 C 0 0 0 0 0 0 -1.9137 6.9014 2.9951 C 0 0 0 0 0 0 -1.3831 6.4621 1.7631 C 0 0 0 0 0 0 -0.2402 5.4896 1.7500 C 0 0 0 0 0 0 -0.2069 4.5339 2.5262 O 0 0 0 0 0 0 0.7341 5.8146 0.8980 N 0 0 0 0 0 0 2.0883 5.2769 0.8518 C 0 0 1 0 0 0 2.1627 4.3677 1.4499 H 0 0 0 0 0 0 2.4662 4.9590 -0.6374 C 0 0 0 0 0 0 1.5519 5.5077 -1.7707 C 0 0 0 0 0 0 1.5713 7.0276 -1.8753 C 0 0 0 0 0 0 2.5224 7.5607 -2.4896 O 0 0 0 0 0 0 3.0258 6.3199 1.5134 C 0 0 0 0 0 0 2.6657 6.8366 2.5968 O 0 0 0 0 0 0 -3.8443 10.2563 1.8898 S 0 0 0 0 0 0 -2.5368 11.3323 1.1884 C 0 0 0 0 0 0 -1.2562 11.4479 2.0560 C 0 0 0 0 0 0 -0.2935 10.2345 2.0051 C 0 0 2 0 0 0 -0.7910 9.3610 1.6149 H 0 0 0 0 0 0 0.3406 9.8304 3.3627 C 0 0 0 0 0 0 1.7307 9.4689 3.0900 N 0 0 0 0 0 0 2.0053 9.7845 1.8282 C 0 0 0 0 0 0 0.9353 10.3077 1.1403 C 0 0 0 0 0 0 1.1094 10.4948 -0.2338 C 0 0 0 0 0 0 2.2813 10.2296 -0.8205 N 0 0 0 0 0 0 3.1713 9.5268 -0.1109 C 0 0 0 0 0 0 4.0947 8.7809 -0.7747 N 0 0 0 0 0 0 0.1229 10.8891 -1.0446 N 0 0 0 0 0 0 -1.5017 6.6594 -0.3934 H 0 0 0 0 0 0 -3.0643 8.5718 -0.3344 H 0 0 0 0 0 0 -3.1012 8.4114 3.9819 H 0 0 0 0 0 0 -1.5477 6.4671 3.9150 H 0 0 0 0 0 0 0.6032 6.6348 0.3055 H 0 0 0 0 0 0 2.4532 3.8744 -0.7322 H 0 0 0 0 0 0 3.4995 5.2207 -0.8643 H 0 0 0 0 0 0 1.8872 5.1098 -2.7279 H 0 0 0 0 0 0 0.5244 5.1660 -1.6480 H 0 0 0 0 0 0 -2.2994 10.9989 0.1798 H 0 0 0 0 0 0 -2.9742 12.3251 1.0813 H 0 0 0 0 0 0 -0.7052 12.3509 1.7911 H 0 0 0 0 0 0 -1.5821 11.6027 3.0852 H 0 0 0 0 0 0 0.3431 10.6671 4.0617 H 0 0 0 0 0 0 -0.1931 9.0036 3.8321 H 0 0 0 0 0 0 2.0044 8.4834 3.2426 H 0 0 0 0 0 0 3.6294 8.3995 -1.6184 H 0 0 0 0 0 0 4.3026 7.9462 -0.2048 H 0 0 0 0 0 0 -0.7014 10.3712 -0.7908 H 0 0 0 0 0 0 0.4061 10.5980 -1.9700 H 0 0 0 0 0 0 0.6998 7.6667 -1.2430 O 0 5 0 0 0 0 4.0513 6.7189 0.9072 O 0 5 0 0 0 0 3.1322 9.4477 1.2167 N 0 3 0 0 0 0 3.7368 8.7699 1.7058 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 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 2 0 0 0 14 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 54 2 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 54 55 1 0 0 0 M CHG 3 52 -1 53 -1 54 1 M END > ZINC03928498 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > -256.719 > 0.000134474 > 1 > 10_S_9_16_12_11 > 21_S_23_26_20_22 $$$$ ZINC03928498 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.8833 7.0060 0.5576 C 0 0 0 0 0 0 -2.7804 8.0906 0.5893 C 0 0 0 0 0 0 -3.1624 8.6358 1.8307 C 0 0 0 0 0 0 -2.8004 7.9963 3.0318 C 0 0 0 0 0 0 -1.9137 6.9014 2.9951 C 0 0 0 0 0 0 -1.3831 6.4621 1.7631 C 0 0 0 0 0 0 -0.2402 5.4896 1.7500 C 0 0 0 0 0 0 -0.2069 4.5339 2.5262 O 0 0 0 0 0 0 0.7341 5.8146 0.8980 N 0 0 0 0 0 0 2.0883 5.2769 0.8518 C 0 0 1 0 0 0 2.1627 4.3677 1.4499 H 0 0 0 0 0 0 2.4662 4.9590 -0.6374 C 0 0 0 0 0 0 1.5519 5.5077 -1.7707 C 0 0 0 0 0 0 1.5713 7.0276 -1.8753 C 0 0 0 0 0 0 2.5224 7.5607 -2.4896 O 0 0 0 0 0 0 3.0258 6.3199 1.5134 C 0 0 0 0 0 0 2.6657 6.8366 2.5968 O 0 0 0 0 0 0 -3.8443 10.2563 1.8898 S 0 0 0 0 0 0 -2.5368 11.3323 1.1884 C 0 0 0 0 0 0 -1.2562 11.4479 2.0560 C 0 0 0 0 0 0 -0.2935 10.2345 2.0051 C 0 0 2 0 0 0 -0.7910 9.3610 1.6149 H 0 0 0 0 0 0 0.3406 9.8304 3.3627 C 0 0 0 0 0 0 1.7307 9.4689 3.0900 N 0 0 0 0 0 0 2.0053 9.7845 1.8282 C 0 0 0 0 0 0 0.9353 10.3077 1.1403 C 0 0 0 0 0 0 1.1094 10.4948 -0.2338 C 0 0 0 0 0 0 2.2813 10.2296 -0.8205 N 0 0 0 0 0 0 3.1713 9.5268 -0.1109 C 0 0 0 0 0 0 4.0947 8.7809 -0.7747 N 0 0 0 0 0 0 0.1229 10.8891 -1.0446 N 0 0 0 0 0 0 -1.5017 6.6594 -0.3934 H 0 0 0 0 0 0 -3.0643 8.5718 -0.3344 H 0 0 0 0 0 0 -3.1012 8.4114 3.9819 H 0 0 0 0 0 0 -1.5477 6.4671 3.9150 H 0 0 0 0 0 0 0.6032 6.6348 0.3055 H 0 0 0 0 0 0 2.4532 3.8744 -0.7322 H 0 0 0 0 0 0 3.4995 5.2207 -0.8643 H 0 0 0 0 0 0 1.8872 5.1098 -2.7279 H 0 0 0 0 0 0 0.5244 5.1660 -1.6480 H 0 0 0 0 0 0 -2.2994 10.9989 0.1798 H 0 0 0 0 0 0 -2.9742 12.3251 1.0813 H 0 0 0 0 0 0 -0.7052 12.3509 1.7911 H 0 0 0 0 0 0 -1.5821 11.6027 3.0852 H 0 0 0 0 0 0 0.3431 10.6671 4.0617 H 0 0 0 0 0 0 -0.1931 9.0036 3.8321 H 0 0 0 0 0 0 2.0044 8.4834 3.2426 H 0 0 0 0 0 0 3.6294 8.3995 -1.6184 H 0 0 0 0 0 0 4.3026 7.9462 -0.2048 H 0 0 0 0 0 0 -0.7014 10.3712 -0.7908 H 0 0 0 0 0 0 0.4061 10.5980 -1.9700 H 0 0 0 0 0 0 0.6998 7.6667 -1.2430 O 0 5 0 0 0 0 4.0513 6.7189 0.9072 O 0 5 0 0 0 0 3.1322 9.4477 1.2167 N 0 3 0 0 0 0 3.7368 8.7699 1.7058 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 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 2 0 0 0 14 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 54 2 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 54 55 1 0 0 0 M CHG 3 52 -1 53 -1 54 1 M END > ZINC03928498 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > -256.719 > 0.000134474 > 1 > 10_S_9_16_12_11 > 21_S_23_26_20_22 $$$$ ZINC03928498 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.0187 7.1871 0.3821 C 0 0 0 0 0 0 -2.7727 8.3647 0.5492 C 0 0 0 0 0 0 -3.0591 8.8312 1.8457 C 0 0 0 0 0 0 -2.7433 8.0445 2.9694 C 0 0 0 0 0 0 -1.9925 6.8648 2.8000 C 0 0 0 0 0 0 -1.5626 6.4730 1.5134 C 0 0 0 0 0 0 -0.5624 5.3620 1.3760 C 0 0 0 0 0 0 -0.5729 4.3950 2.1402 O 0 0 0 0 0 0 0.3883 5.5932 0.4672 N 0 0 0 0 0 0 1.7732 5.1430 0.5785 C 0 0 1 0 0 0 1.8479 4.2525 1.2041 H 0 0 0 0 0 0 2.3501 4.8380 -0.8478 C 0 0 0 0 0 0 1.5658 5.3313 -2.0943 C 0 0 0 0 0 0 1.5377 6.8479 -2.2201 C 0 0 0 0 0 0 2.6221 7.4538 -2.3811 O 0 0 0 0 0 0 2.5736 6.2664 1.2931 C 0 0 0 0 0 0 1.9511 7.1196 1.9682 O 0 0 0 0 0 0 -3.6354 10.4792 2.0733 S 0 0 0 0 0 0 -2.3512 11.5459 1.3235 C 0 0 0 0 0 0 -1.0831 11.7443 2.1914 C 0 0 0 0 0 0 -0.1416 10.5296 2.4114 C 0 0 2 0 0 0 -0.7018 9.6086 2.5159 H 0 0 0 0 0 0 0.7398 10.6794 3.6808 C 0 0 0 0 0 0 2.1313 10.4679 3.2812 N 0 0 0 0 0 0 2.1712 10.1743 1.9762 C 0 0 0 0 0 0 0.9297 10.2631 1.3810 C 0 0 0 0 0 0 0.8628 9.8602 0.0458 C 0 0 0 0 0 0 1.9835 9.4869 -0.5703 N 0 3 0 0 0 0 3.1038 9.2964 0.1262 C 0 0 0 0 0 0 4.0836 8.5371 -0.4376 N 0 0 0 0 0 0 -0.2582 9.7570 -0.6602 N 0 0 0 0 0 0 -1.7178 6.8834 -0.6125 H 0 0 0 0 0 0 -3.0439 8.9502 -0.3173 H 0 0 0 0 0 0 -2.9772 8.3948 3.9633 H 0 0 0 0 0 0 -1.6571 6.3074 3.6633 H 0 0 0 0 0 0 0.2967 6.4444 -0.0749 H 0 0 0 0 0 0 2.4086 3.7539 -0.9305 H 0 0 0 0 0 0 3.3874 5.1582 -0.9453 H 0 0 0 0 0 0 2.0374 4.9420 -2.9956 H 0 0 0 0 0 0 0.5469 4.9442 -2.0950 H 0 0 0 0 0 0 -2.1112 11.1976 0.3229 H 0 0 0 0 0 0 -2.8140 12.5223 1.1794 H 0 0 0 0 0 0 -0.4985 12.5776 1.8000 H 0 0 0 0 0 0 -1.4397 12.0768 3.1669 H 0 0 0 0 0 0 0.6450 11.6709 4.1249 H 0 0 0 0 0 0 0.4538 9.9474 4.4381 H 0 0 0 0 0 0 2.6538 9.7564 3.7733 H 0 0 0 0 0 0 3.7020 8.0743 -1.2769 H 0 0 0 0 0 0 4.2611 7.7523 0.2108 H 0 0 0 0 0 0 -1.0497 9.5391 -0.0777 H 0 0 0 0 0 0 -0.1470 9.0034 -1.3568 H 0 0 0 0 0 0 0.4484 7.4310 -2.0323 O 0 5 0 0 0 0 3.8048 6.3762 1.0819 O 0 5 0 0 0 0 3.2820 9.7665 1.3633 N 0 0 0 0 0 0 1.8946 8.9944 -1.4821 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 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 2 0 0 0 14 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 54 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 55 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M CHG 3 28 1 52 -1 53 -1 M END > ZINC03928498 > 10_S_9_16_12_11 > 21_S_23_26_20_22 > -257.274 > 0.000137094 > 1 > 10_S_9_16_12_11 > 21_S_23_26_20_22 $$$$ ZINC03928499 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.0031 -9.1220 4.0160 C 0 0 0 0 0 0 3.1569 -8.3708 2.8338 C 0 0 0 0 0 0 3.8591 -7.1453 2.8455 C 0 0 0 0 0 0 4.3859 -6.6699 4.0695 C 0 0 0 0 0 0 4.2336 -7.4194 5.2518 C 0 0 0 0 0 0 3.5458 -8.6497 5.2288 C 0 0 0 0 0 0 3.4039 -9.4611 6.5006 C 0 0 0 0 0 0 4.6633 -10.2891 6.7916 C 0 0 0 0 0 0 4.5334 -11.0925 8.0519 C 0 0 0 0 0 0 5.0639 -10.7591 9.2746 C 0 0 0 0 0 0 4.7276 -11.7395 10.1958 N 0 0 0 0 0 0 4.9943 -11.7340 11.1665 H 0 0 0 0 0 0 3.9769 -12.7263 9.5967 C 0 0 0 0 0 0 3.8382 -12.3434 8.2382 C 0 0 0 0 0 0 3.0848 -13.2494 7.4584 C 0 0 0 0 0 0 2.5785 -14.3592 8.0273 N 0 0 0 0 0 0 2.8063 -14.5693 9.3171 C 0 0 0 0 0 0 3.4726 -13.8361 10.1960 N 0 0 0 0 0 0 2.2622 -15.7063 9.8203 N 0 0 0 0 0 0 2.8343 -13.0694 6.1573 N 0 0 0 0 0 0 4.0053 -6.3522 1.5745 C 0 0 0 0 0 0 3.2126 -6.5009 0.6430 O 0 0 0 0 0 0 5.0683 -5.5518 1.5203 N 0 0 0 0 0 0 5.6248 -4.8313 0.3907 C 0 0 1 0 0 0 5.3991 -5.3651 -0.5336 H 0 0 0 0 0 0 5.0816 -3.3843 0.3072 C 0 0 0 0 0 0 3.5724 -3.2972 -0.0143 C 0 0 0 0 0 0 3.0376 -1.8735 -0.2200 C 0 0 0 0 0 0 3.6863 -0.9112 0.1930 O 0 0 0 0 0 0 1.8511 -1.8172 -0.8512 N 0 0 0 0 0 0 1.0209 -0.7273 -1.1900 C 0 0 0 0 0 0 0.1414 1.1659 -1.4443 N 0 0 0 0 0 0 -0.6641 0.2448 -1.9902 N 0 0 0 0 0 0 -0.1261 -0.9732 -1.8394 N 0 0 0 0 0 0 7.1432 -4.9182 0.6079 C 0 0 0 0 0 0 7.5322 -5.1133 1.7883 O 0 0 0 0 0 0 2.4680 -10.0592 3.9818 H 0 0 0 0 0 0 2.7387 -8.7331 1.9052 H 0 0 0 0 0 0 4.9148 -5.7272 4.1066 H 0 0 0 0 0 0 4.6534 -7.0428 6.1728 H 0 0 0 0 0 0 3.2015 -8.7821 7.3298 H 0 0 0 0 0 0 2.5322 -10.1115 6.4194 H 0 0 0 0 0 0 4.8723 -10.9453 5.9461 H 0 0 0 0 0 0 5.5234 -9.6210 6.8594 H 0 0 0 0 0 0 5.6539 -9.8957 9.5559 H 0 0 0 0 0 0 1.5508 -16.1389 9.2552 H 0 0 0 0 0 0 2.1803 -15.7560 10.8210 H 0 0 0 0 0 0 3.2984 -12.3315 5.6494 H 0 0 0 0 0 0 2.4075 -13.8090 5.6235 H 0 0 0 0 0 0 5.7973 -5.6055 2.2303 H 0 0 0 0 0 0 5.6402 -2.8525 -0.4649 H 0 0 0 0 0 0 5.2962 -2.8593 1.2389 H 0 0 0 0 0 0 2.9969 -3.7434 0.7956 H 0 0 0 0 0 0 3.3659 -3.8861 -0.9083 H 0 0 0 0 0 0 1.4594 -2.6958 -1.1326 H 0 0 0 0 0 0 1.2258 0.5714 -0.9234 N 0 5 0 0 0 0 7.8819 -4.8438 -0.3948 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 45 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 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 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 35 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 34 2 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC03928499 > 24_S_23_35_26_25 > -118.776 > 5.96085e-05 > 1 > 24_S_23_35_26_25 $$$$ ZINC03928499 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.6695 -10.0727 1.6511 C 0 0 0 0 0 0 2.4084 -9.1805 0.8529 C 0 0 0 0 0 0 3.7985 -9.0524 1.0478 C 0 0 0 0 0 0 4.4721 -9.9676 1.8932 C 0 0 0 0 0 0 3.7310 -10.8601 2.6947 C 0 0 0 0 0 0 2.3214 -10.8468 2.6349 C 0 0 0 0 0 0 1.4877 -11.5788 3.6673 C 0 0 0 0 0 0 0.7975 -10.6142 4.6646 C 0 0 0 0 0 0 1.6380 -10.1445 5.8311 C 0 0 0 0 0 0 1.5049 -10.6350 7.1094 C 0 0 0 0 0 0 2.3750 -9.9696 7.9560 N 0 0 0 0 0 0 2.4369 -10.0950 8.9528 H 0 0 0 0 0 0 3.0882 -9.0208 7.2589 C 0 0 0 0 0 0 2.6518 -9.1059 5.9135 C 0 0 0 0 0 0 3.3020 -8.1719 5.0774 C 0 0 0 0 0 0 4.2951 -7.4084 5.5628 N 0 3 0 0 0 0 4.5442 -7.3528 6.8736 C 0 0 0 0 0 0 5.3800 -6.3751 7.3286 N 0 0 0 0 0 0 2.9850 -7.9612 3.8017 N 0 0 0 0 0 0 4.4970 -7.8335 0.5236 C 0 0 0 0 0 0 4.1940 -7.3134 -0.5489 O 0 0 0 0 0 0 5.2823 -7.2754 1.4455 N 0 0 0 0 0 0 6.1805 -6.1480 1.3036 C 0 0 1 0 0 0 6.0001 -5.5639 0.3998 H 0 0 0 0 0 0 6.1213 -5.3017 2.6010 C 0 0 0 0 0 0 4.7666 -4.6019 2.9050 C 0 0 0 0 0 0 4.4996 -4.4639 4.4137 C 0 0 0 0 0 0 5.4545 -4.4604 5.1978 O 0 0 0 0 0 0 3.2134 -4.4671 4.8103 N 0 0 0 0 0 0 2.7187 -4.6304 6.1257 C 0 0 0 0 0 0 2.5719 -4.7588 8.2228 N 0 0 0 0 0 0 1.5551 -5.4388 7.6798 N 0 0 0 0 0 0 1.6162 -5.3577 6.3436 N 0 0 0 0 0 0 7.5631 -6.8192 1.2683 C 0 0 0 0 0 0 7.6862 -7.8646 1.9573 O 0 0 0 0 0 0 0.5921 -10.0816 1.5701 H 0 0 0 0 0 0 1.8963 -8.5005 0.1860 H 0 0 0 0 0 0 5.5458 -9.9006 2.0215 H 0 0 0 0 0 0 4.2483 -11.4716 3.4196 H 0 0 0 0 0 0 0.7243 -12.1324 3.1189 H 0 0 0 0 0 0 2.0835 -12.3253 4.1937 H 0 0 0 0 0 0 0.3838 -9.7562 4.1324 H 0 0 0 0 0 0 -0.0763 -11.1331 5.0603 H 0 0 0 0 0 0 0.8367 -11.3990 7.4853 H 0 0 0 0 0 0 5.4759 -5.6022 6.6696 H 0 0 0 0 0 0 5.0196 -5.9773 8.1849 H 0 0 0 0 0 0 2.4604 -8.6979 3.3408 H 0 0 0 0 0 0 3.6649 -7.5499 3.1781 H 0 0 0 0 0 0 5.7184 -7.9375 2.0799 H 0 0 0 0 0 0 6.9009 -4.5393 2.5561 H 0 0 0 0 0 0 6.4120 -5.9480 3.4323 H 0 0 0 0 0 0 3.9497 -5.1750 2.4660 H 0 0 0 0 0 0 4.7398 -3.6176 2.4378 H 0 0 0 0 0 0 2.5142 -4.5970 4.1000 H 0 0 0 0 0 0 3.3253 -4.2228 7.2541 N 0 5 0 0 0 0 8.4553 -6.2784 0.5877 O 0 5 0 0 0 0 4.0251 -8.1882 7.7780 N 0 0 0 0 0 0 4.7465 -6.7319 4.9466 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 57 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 58 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 57 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 34 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 33 2 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 M CHG 3 16 1 55 -1 56 -1 M END > ZINC03928499 > 23_S_22_34_25_24 > -166.001 > 0.00011891 > 1 > 23_S_22_34_25_24 $$$$ ZINC03928499 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.2476 -8.8150 5.7179 C 0 0 0 0 0 0 0.4127 -9.0490 4.3380 C 0 0 0 0 0 0 1.2599 -8.2173 3.5785 C 0 0 0 0 0 0 1.8085 -7.0607 4.1761 C 0 0 0 0 0 0 1.6325 -6.8147 5.5499 C 0 0 0 0 0 0 0.9207 -7.7402 6.3411 C 0 0 0 0 0 0 1.0238 -7.6838 7.8618 C 0 0 0 0 0 0 2.4549 -7.9784 8.4037 C 0 0 0 0 0 0 3.3125 -8.7766 7.4512 C 0 0 0 0 0 0 3.0508 -10.0575 7.0219 C 0 0 0 0 0 0 3.8837 -10.3543 5.9556 N 0 0 0 0 0 0 3.7936 -11.1755 5.3665 H 0 0 0 0 0 0 4.7237 -9.2919 5.7003 C 0 0 0 0 0 0 4.4544 -8.3180 6.6885 C 0 0 0 0 0 0 5.2866 -7.1748 6.5937 C 0 0 0 0 0 0 6.2288 -7.1071 5.6390 N 0 0 0 0 0 0 6.2962 -8.0043 4.6545 C 0 0 0 0 0 0 7.0974 -7.7030 3.5883 N 0 0 0 0 0 0 5.1911 -6.1062 7.3914 N 0 0 0 0 0 0 1.6570 -8.6192 2.1902 C 0 0 0 0 0 0 0.8472 -9.0364 1.3644 O 0 0 0 0 0 0 2.9760 -8.5826 2.0079 N 0 0 0 0 0 0 3.7711 -9.2361 0.9795 C 0 0 1 0 0 0 3.2647 -10.1586 0.6890 H 0 0 0 0 0 0 3.9456 -8.3751 -0.3056 C 0 0 0 0 0 0 3.8501 -6.8326 -0.1824 C 0 0 0 0 0 0 4.9146 -6.1780 0.7031 C 0 0 0 0 0 0 6.0821 -6.1430 0.3176 O 0 0 0 0 0 0 4.4456 -5.6363 1.8396 N 0 0 0 0 0 0 5.1165 -5.0120 2.9076 C 0 0 0 0 0 0 6.5540 -4.2427 4.2318 N 0 0 0 0 0 0 5.3418 -4.0870 4.7792 N 0 0 0 0 0 0 4.4106 -4.6045 3.9692 N 0 0 0 0 0 0 5.0416 -9.7039 1.6953 C 0 0 0 0 0 0 6.0741 -9.0167 1.6039 O 0 0 0 0 0 0 -0.3134 -9.5257 6.3058 H 0 0 0 0 0 0 -0.0251 -9.9247 3.8803 H 0 0 0 0 0 0 2.4308 -6.3911 3.6043 H 0 0 0 0 0 0 2.1432 -5.9752 6.0006 H 0 0 0 0 0 0 0.6638 -6.7212 8.2263 H 0 0 0 0 0 0 0.3406 -8.4302 8.2677 H 0 0 0 0 0 0 2.9380 -7.0235 8.6025 H 0 0 0 0 0 0 2.3907 -8.4697 9.3749 H 0 0 0 0 0 0 2.2637 -10.7376 7.3237 H 0 0 0 0 0 0 7.1560 -6.6945 3.4273 H 0 0 0 0 0 0 6.8178 -8.1898 2.7115 H 0 0 0 0 0 0 4.2581 -5.9536 7.7303 H 0 0 0 0 0 0 5.5411 -5.2949 6.8864 H 0 0 0 0 0 0 3.5167 -8.3594 2.8282 H 0 0 0 0 0 0 3.1831 -8.6892 -1.0176 H 0 0 0 0 0 0 4.8955 -8.6324 -0.7779 H 0 0 0 0 0 0 2.8524 -6.5503 0.1544 H 0 0 0 0 0 0 3.9559 -6.3973 -1.1760 H 0 0 0 0 0 0 3.4522 -5.6804 1.9665 H 0 0 0 0 0 0 6.4417 -4.8603 3.0486 N 0 5 0 0 0 0 4.9255 -10.5515 2.6053 O 0 5 0 0 0 0 5.6006 -9.1405 4.6955 N 0 3 0 0 0 0 5.5632 -9.8113 3.8825 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 57 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 1 0 0 0 17 57 2 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 34 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 33 2 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 57 58 1 0 0 0 M CHG 3 55 -1 56 -1 57 1 M END > ZINC03928499 > 23_S_22_34_25_24 > -228.284 > 0.000150144 > 1 > 23_S_22_34_25_24 $$$$ ZINC03928499 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.2476 -8.8150 5.7179 C 0 0 0 0 0 0 0.4127 -9.0490 4.3380 C 0 0 0 0 0 0 1.2599 -8.2173 3.5785 C 0 0 0 0 0 0 1.8085 -7.0607 4.1761 C 0 0 0 0 0 0 1.6325 -6.8147 5.5499 C 0 0 0 0 0 0 0.9207 -7.7402 6.3411 C 0 0 0 0 0 0 1.0238 -7.6838 7.8618 C 0 0 0 0 0 0 2.4549 -7.9784 8.4037 C 0 0 0 0 0 0 3.3125 -8.7766 7.4512 C 0 0 0 0 0 0 3.0508 -10.0575 7.0219 C 0 0 0 0 0 0 3.8837 -10.3543 5.9556 N 0 0 0 0 0 0 3.7936 -11.1755 5.3665 H 0 0 0 0 0 0 4.7237 -9.2919 5.7003 C 0 0 0 0 0 0 4.4544 -8.3180 6.6885 C 0 0 0 0 0 0 5.2866 -7.1748 6.5937 C 0 0 0 0 0 0 6.2288 -7.1071 5.6390 N 0 0 0 0 0 0 6.2962 -8.0043 4.6545 C 0 0 0 0 0 0 7.0974 -7.7030 3.5883 N 0 0 0 0 0 0 5.1911 -6.1062 7.3914 N 0 0 0 0 0 0 1.6570 -8.6192 2.1902 C 0 0 0 0 0 0 0.8472 -9.0364 1.3644 O 0 0 0 0 0 0 2.9760 -8.5826 2.0079 N 0 0 0 0 0 0 3.7711 -9.2361 0.9795 C 0 0 1 0 0 0 3.2647 -10.1586 0.6890 H 0 0 0 0 0 0 3.9456 -8.3751 -0.3056 C 0 0 0 0 0 0 3.8501 -6.8326 -0.1824 C 0 0 0 0 0 0 4.9146 -6.1780 0.7031 C 0 0 0 0 0 0 6.0821 -6.1430 0.3176 O 0 0 0 0 0 0 4.4456 -5.6363 1.8396 N 0 0 0 0 0 0 5.1165 -5.0120 2.9076 C 0 0 0 0 0 0 6.5540 -4.2427 4.2318 N 0 0 0 0 0 0 5.3418 -4.0870 4.7792 N 0 0 0 0 0 0 4.4106 -4.6045 3.9692 N 0 0 0 0 0 0 5.0416 -9.7039 1.6953 C 0 0 0 0 0 0 6.0741 -9.0167 1.6039 O 0 0 0 0 0 0 -0.3134 -9.5257 6.3058 H 0 0 0 0 0 0 -0.0251 -9.9247 3.8803 H 0 0 0 0 0 0 2.4308 -6.3911 3.6043 H 0 0 0 0 0 0 2.1432 -5.9752 6.0006 H 0 0 0 0 0 0 0.6638 -6.7212 8.2263 H 0 0 0 0 0 0 0.3406 -8.4302 8.2677 H 0 0 0 0 0 0 2.9380 -7.0235 8.6025 H 0 0 0 0 0 0 2.3907 -8.4697 9.3749 H 0 0 0 0 0 0 2.2637 -10.7376 7.3237 H 0 0 0 0 0 0 7.1560 -6.6945 3.4273 H 0 0 0 0 0 0 6.8178 -8.1898 2.7115 H 0 0 0 0 0 0 4.2581 -5.9536 7.7303 H 0 0 0 0 0 0 5.5411 -5.2949 6.8864 H 0 0 0 0 0 0 3.5167 -8.3594 2.8282 H 0 0 0 0 0 0 3.1831 -8.6892 -1.0176 H 0 0 0 0 0 0 4.8955 -8.6324 -0.7779 H 0 0 0 0 0 0 2.8524 -6.5503 0.1544 H 0 0 0 0 0 0 3.9559 -6.3973 -1.1760 H 0 0 0 0 0 0 3.4522 -5.6804 1.9665 H 0 0 0 0 0 0 6.4417 -4.8603 3.0486 N 0 5 0 0 0 0 4.9255 -10.5515 2.6053 O 0 5 0 0 0 0 5.6006 -9.1405 4.6955 N 0 3 0 0 0 0 5.5632 -9.8113 3.8825 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 57 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 1 0 0 0 17 57 2 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 34 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 33 2 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 57 58 1 0 0 0 M CHG 3 55 -1 56 -1 57 1 M END > ZINC03928499 > 23_S_22_34_25_24 > -228.284 > 0.000150144 > 1 > 23_S_22_34_25_24 $$$$ ZINC03929031 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -2.0251 0.0480 3.3515 C 0 0 0 0 0 0 -2.2154 1.5385 3.0437 C 0 0 0 0 0 0 -1.0440 2.1294 2.2405 C 0 0 0 0 0 0 -1.2617 3.6071 1.8926 C 0 0 0 0 0 0 -0.6990 4.5937 2.7396 C 0 0 0 0 0 0 -0.8962 5.9400 2.4115 C 0 0 0 0 0 0 -1.5821 6.3505 1.3385 N 0 0 0 0 0 0 -2.1335 5.4335 0.5275 C 0 0 0 0 0 0 -2.0197 4.0547 0.7613 C 0 0 0 0 0 0 -2.6921 3.2345 -0.1820 C 0 0 0 0 0 0 -3.3643 3.7367 -1.2183 N 0 0 0 0 0 0 -3.3673 5.0452 -1.3213 C 0 0 0 0 0 0 -2.8150 5.9227 -0.5222 N 0 0 0 0 0 0 -4.0519 5.5561 -2.3829 N 0 0 0 0 0 0 -2.7580 1.8990 -0.1518 N 0 0 0 0 0 0 0.0773 4.2624 4.0066 C 0 0 0 0 0 0 1.4458 3.8479 3.7474 N 0 0 0 0 0 0 2.2445 3.1378 4.5688 C 0 0 0 0 0 0 1.8514 2.7927 5.8810 C 0 0 0 0 0 0 2.6950 2.0106 6.6933 C 0 0 0 0 0 0 3.9419 1.5573 6.2065 C 0 0 0 0 0 0 4.3452 1.9322 4.9074 C 0 0 0 0 0 0 3.5013 2.7126 4.0924 C 0 0 0 0 0 0 4.8465 0.7134 7.0620 C 0 0 0 0 0 0 6.0694 0.7649 6.9204 O 0 0 0 0 0 0 4.2143 -0.1193 7.8865 N 0 0 0 0 0 0 4.7526 -1.2029 8.6860 C 0 0 1 0 0 0 5.7498 -1.4771 8.3391 H 0 0 0 0 0 0 4.8014 -0.8022 10.1823 C 0 0 0 0 0 0 5.7658 0.3649 10.5017 C 0 0 0 0 0 0 5.7941 0.7386 11.9844 C 0 0 0 0 0 0 6.8841 0.6192 12.5878 O 0 0 0 0 0 0 3.8022 -2.3791 8.3940 C 0 0 0 0 0 0 2.6215 -2.0865 8.0701 O 0 0 0 0 0 0 -1.1162 -0.1203 3.9320 H 0 0 0 0 0 0 -2.8604 -0.3406 3.9347 H 0 0 0 0 0 0 -1.9514 -0.5443 2.4393 H 0 0 0 0 0 0 -3.1566 1.6824 2.5140 H 0 0 0 0 0 0 -2.3174 2.0849 3.9821 H 0 0 0 0 0 0 -0.1320 1.9976 2.8197 H 0 0 0 0 0 0 -0.8237 1.5505 1.3462 H 0 0 0 0 0 0 -0.4834 6.7214 3.0327 H 0 0 0 0 0 0 -4.6797 4.9327 -2.8612 H 0 0 0 0 0 0 -4.2660 6.5388 -2.3501 H 0 0 0 0 0 0 -2.4586 1.3757 0.6565 H 0 0 0 0 0 0 -3.3474 1.4265 -0.8187 H 0 0 0 0 0 0 0.0982 5.1325 4.6650 H 0 0 0 0 0 0 -0.4568 3.4854 4.5544 H 0 0 0 0 0 0 1.8166 4.0529 2.8322 H 0 0 0 0 0 0 0.9048 3.1098 6.2892 H 0 0 0 0 0 0 2.3803 1.7532 7.6957 H 0 0 0 0 0 0 5.3051 1.6022 4.5366 H 0 0 0 0 0 0 3.8305 2.9672 3.0968 H 0 0 0 0 0 0 3.2186 -0.2856 7.7730 H 0 0 0 0 0 0 3.7980 -0.5484 10.5272 H 0 0 0 0 0 0 5.1011 -1.6723 10.7675 H 0 0 0 0 0 0 6.7754 0.1112 10.1804 H 0 0 0 0 0 0 5.4769 1.2573 9.9495 H 0 0 0 0 0 0 4.7378 1.1775 12.4919 O 0 5 0 0 0 0 4.2686 -3.5378 8.4216 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 33 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC03929031 > 27_S_26_33_29_28 > -144.746 > 0.000141739 > 1 > 27_S_26_33_29_28 $$$$ ZINC03929031 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -1.3777 5.4594 7.6497 C 0 0 0 0 0 0 -1.3049 5.1278 6.1541 C 0 0 0 0 0 0 -0.0478 4.3232 5.7896 C 0 0 0 0 0 0 0.0067 3.9806 4.2973 C 0 0 0 0 0 0 0.6818 4.8635 3.4076 C 0 0 0 0 0 0 0.6994 4.5203 2.0498 C 0 0 0 0 0 0 0.1972 3.3865 1.5471 N 0 0 0 0 0 0 -0.3417 2.5101 2.4001 C 0 0 0 0 0 0 -0.5403 2.7754 3.7446 C 0 0 0 0 0 0 -1.2194 1.7438 4.4444 C 0 0 0 0 0 0 -1.5544 0.5912 3.8578 N 0 0 0 0 0 0 -1.1321 0.3743 2.6265 C 0 0 0 0 0 0 -1.2483 -0.8753 2.1027 N 0 0 0 0 0 0 -1.6834 1.8365 5.6938 N 0 0 0 0 0 0 1.5125 6.0813 3.8380 C 0 0 0 0 0 0 2.9636 5.8586 3.7893 N 0 0 0 0 0 0 3.4641 4.6087 3.8600 C 0 0 0 0 0 0 3.3650 3.8839 5.0626 C 0 0 0 0 0 0 3.5453 2.4902 5.0581 C 0 0 0 0 0 0 3.8049 1.8077 3.8506 C 0 0 0 0 0 0 4.0599 2.5546 2.6814 C 0 0 0 0 0 0 3.8978 3.9557 2.6858 C 0 0 0 0 0 0 3.7477 0.3082 3.7944 C 0 0 0 0 0 0 4.5890 -0.3369 3.1664 O 0 0 0 0 0 0 2.6968 -0.2201 4.4304 N 0 0 0 0 0 0 2.2482 -1.6091 4.4014 C 0 0 1 0 0 0 3.1179 -2.2667 4.3951 H 0 0 0 0 0 0 1.3700 -1.8888 5.6672 C 0 0 0 0 0 0 1.6335 -1.0522 6.9485 C 0 0 0 0 0 0 0.8009 0.2280 6.9879 C 0 0 0 0 0 0 -0.1704 0.2960 7.7653 O 0 0 0 0 0 0 1.4021 -1.8873 3.1333 C 0 0 0 0 0 0 1.4331 -1.0998 2.1592 O 0 0 0 0 0 0 -0.5207 6.0538 7.9671 H 0 0 0 0 0 0 -2.2824 6.0205 7.8829 H 0 0 0 0 0 0 -1.3904 4.5464 8.2476 H 0 0 0 0 0 0 -2.1920 4.5597 5.8714 H 0 0 0 0 0 0 -1.3310 6.0494 5.5730 H 0 0 0 0 0 0 0.8366 4.8769 6.0900 H 0 0 0 0 0 0 0.0390 3.4320 6.4052 H 0 0 0 0 0 0 1.2153 5.1493 1.3413 H 0 0 0 0 0 0 -1.4048 -1.5531 2.8365 H 0 0 0 0 0 0 -0.2955 -1.1632 1.8246 H 0 0 0 0 0 0 -0.8475 1.8130 6.2928 H 0 0 0 0 0 0 -2.1114 0.9643 5.9602 H 0 0 0 0 0 0 1.2776 6.8995 3.1562 H 0 0 0 0 0 0 1.2286 6.4501 4.8218 H 0 0 0 0 0 0 3.4600 6.4607 3.1484 H 0 0 0 0 0 0 3.0568 4.3663 5.9772 H 0 0 0 0 0 0 3.3856 1.9346 5.9713 H 0 0 0 0 0 0 4.2864 2.0330 1.7623 H 0 0 0 0 0 0 3.9920 4.4914 1.7541 H 0 0 0 0 0 0 2.0799 0.4167 4.9443 H 0 0 0 0 0 0 0.3115 -1.7614 5.4288 H 0 0 0 0 0 0 1.4635 -2.9471 5.9082 H 0 0 0 0 0 0 1.3558 -1.6413 7.8222 H 0 0 0 0 0 0 2.6906 -0.8150 7.0633 H 0 0 0 0 0 0 1.0736 1.1280 6.1666 O 0 5 0 0 0 0 0.5213 -2.7749 3.1672 O 0 5 0 0 0 0 -0.6985 1.3528 1.8545 N 0 3 0 0 0 0 -0.3847 1.1761 0.9046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 60 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 12 60 2 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 60 61 1 0 0 0 M CHG 3 58 -1 59 -1 60 1 M END > ZINC03929031 > 26_S_25_32_28_27 > -309.772 > 0.000124408 > 1 > 26_S_25_32_28_27 $$$$ ZINC03929031 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -1.3777 5.4594 7.6497 C 0 0 0 0 0 0 -1.3049 5.1278 6.1541 C 0 0 0 0 0 0 -0.0478 4.3232 5.7896 C 0 0 0 0 0 0 0.0067 3.9806 4.2973 C 0 0 0 0 0 0 0.6818 4.8635 3.4076 C 0 0 0 0 0 0 0.6994 4.5203 2.0498 C 0 0 0 0 0 0 0.1972 3.3865 1.5471 N 0 0 0 0 0 0 -0.3417 2.5101 2.4001 C 0 0 0 0 0 0 -0.5403 2.7754 3.7446 C 0 0 0 0 0 0 -1.2194 1.7438 4.4444 C 0 0 0 0 0 0 -1.5544 0.5912 3.8578 N 0 0 0 0 0 0 -1.1321 0.3743 2.6265 C 0 0 0 0 0 0 -1.2483 -0.8753 2.1027 N 0 0 0 0 0 0 -1.6834 1.8365 5.6938 N 0 0 0 0 0 0 1.5125 6.0813 3.8380 C 0 0 0 0 0 0 2.9636 5.8586 3.7893 N 0 0 0 0 0 0 3.4641 4.6087 3.8600 C 0 0 0 0 0 0 3.3650 3.8839 5.0626 C 0 0 0 0 0 0 3.5453 2.4902 5.0581 C 0 0 0 0 0 0 3.8049 1.8077 3.8506 C 0 0 0 0 0 0 4.0599 2.5546 2.6814 C 0 0 0 0 0 0 3.8978 3.9557 2.6858 C 0 0 0 0 0 0 3.7477 0.3082 3.7944 C 0 0 0 0 0 0 4.5890 -0.3369 3.1664 O 0 0 0 0 0 0 2.6968 -0.2201 4.4304 N 0 0 0 0 0 0 2.2482 -1.6091 4.4014 C 0 0 1 0 0 0 3.1179 -2.2667 4.3951 H 0 0 0 0 0 0 1.3700 -1.8888 5.6672 C 0 0 0 0 0 0 1.6335 -1.0522 6.9485 C 0 0 0 0 0 0 0.8009 0.2280 6.9879 C 0 0 0 0 0 0 -0.1704 0.2960 7.7653 O 0 0 0 0 0 0 1.4021 -1.8873 3.1333 C 0 0 0 0 0 0 1.4331 -1.0998 2.1592 O 0 0 0 0 0 0 -0.5207 6.0538 7.9671 H 0 0 0 0 0 0 -2.2824 6.0205 7.8829 H 0 0 0 0 0 0 -1.3904 4.5464 8.2476 H 0 0 0 0 0 0 -2.1920 4.5597 5.8714 H 0 0 0 0 0 0 -1.3310 6.0494 5.5730 H 0 0 0 0 0 0 0.8366 4.8769 6.0900 H 0 0 0 0 0 0 0.0390 3.4320 6.4052 H 0 0 0 0 0 0 1.2153 5.1493 1.3413 H 0 0 0 0 0 0 -1.4048 -1.5531 2.8365 H 0 0 0 0 0 0 -0.2955 -1.1632 1.8246 H 0 0 0 0 0 0 -0.8475 1.8130 6.2928 H 0 0 0 0 0 0 -2.1114 0.9643 5.9602 H 0 0 0 0 0 0 1.2776 6.8995 3.1562 H 0 0 0 0 0 0 1.2286 6.4501 4.8218 H 0 0 0 0 0 0 3.4600 6.4607 3.1484 H 0 0 0 0 0 0 3.0568 4.3663 5.9772 H 0 0 0 0 0 0 3.3856 1.9346 5.9713 H 0 0 0 0 0 0 4.2864 2.0330 1.7623 H 0 0 0 0 0 0 3.9920 4.4914 1.7541 H 0 0 0 0 0 0 2.0799 0.4167 4.9443 H 0 0 0 0 0 0 0.3115 -1.7614 5.4288 H 0 0 0 0 0 0 1.4635 -2.9471 5.9082 H 0 0 0 0 0 0 1.3558 -1.6413 7.8222 H 0 0 0 0 0 0 2.6906 -0.8150 7.0633 H 0 0 0 0 0 0 1.0736 1.1280 6.1666 O 0 5 0 0 0 0 0.5213 -2.7749 3.1672 O 0 5 0 0 0 0 -0.6985 1.3528 1.8545 N 0 3 0 0 0 0 -0.3847 1.1761 0.9046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 60 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 12 60 2 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 60 61 1 0 0 0 M CHG 3 58 -1 59 -1 60 1 M END > ZINC03929031 > 26_S_25_32_28_27 > -309.772 > 0.000124408 > 1 > 26_S_25_32_28_27 $$$$ ZINC03929757 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -0.8365 -15.2103 0.8652 C 0 0 0 0 0 0 -0.0908 -14.2564 1.4557 C 0 0 0 0 0 0 -0.6023 -13.3571 2.3924 N 0 0 0 0 0 0 -1.9599 -13.4478 2.7046 C 0 0 0 0 0 0 -2.7883 -14.3669 2.1674 C 0 0 0 0 0 0 -4.1969 -14.4406 2.5151 C 0 0 0 0 0 0 -4.9999 -15.3724 1.9647 C 0 0 0 0 0 0 -4.4731 -16.3498 0.9872 C 0 0 0 0 0 0 -5.2137 -17.2006 0.4926 O 0 0 0 0 0 0 -3.0396 -16.2596 0.6379 C 0 0 0 0 0 0 -2.2476 -15.3200 1.1991 C 0 0 0 0 0 0 -6.3018 -15.4788 2.2551 O 0 0 0 0 0 0 0.2189 -12.2912 2.9491 C 0 0 0 0 0 0 0.0471 -10.9871 2.2013 C 0 0 0 0 0 0 -0.1924 -9.8085 2.8042 C 0 0 0 0 0 0 -0.3694 -8.5220 2.1294 C 0 0 0 0 0 0 -0.5563 -7.3843 2.8569 C 0 0 0 0 0 0 -0.8256 -6.1894 2.1953 N 0 0 0 0 0 0 -1.4674 -5.9453 0.9173 C 0 0 1 0 0 0 -2.5241 -6.2176 0.9085 H 0 0 0 0 0 0 -1.2213 -4.4480 1.1311 C 0 0 1 0 0 0 -2.1328 -3.8907 1.3514 H 0 0 0 0 0 0 -0.4168 -4.8832 2.3587 C 0 0 0 0 0 0 0.3580 -4.3374 3.1151 O 0 0 0 0 0 0 -0.3642 -3.8776 0.0993 N 0 0 0 0 0 0 -0.2509 -2.5748 -0.1741 C 0 0 0 0 0 0 -1.0339 -1.7353 0.2811 O 0 0 0 0 0 0 0.9335 -2.1660 -1.0814 C 0 0 0 0 0 0 1.1586 -0.9807 -1.5268 N 0 0 0 0 0 0 0.1610 -0.0134 -1.1297 O 0 0 0 0 0 0 1.9396 -3.2318 -1.4099 C 0 0 0 0 0 0 3.2821 -2.9266 -1.4923 C 0 0 0 0 0 0 4.2697 -4.3143 -1.8655 S 0 0 0 0 0 0 2.8042 -5.2726 -1.9322 C 0 0 0 0 0 0 1.6939 -4.5822 -1.7098 N 0 0 0 0 0 0 2.8096 -6.6236 -2.1837 N 0 0 0 0 0 0 -0.4993 -6.9252 -0.2822 S 0 0 0 0 0 0 -0.4489 -8.5268 0.5917 C 0 0 0 0 0 0 -0.6892 -7.2229 4.4204 C 0 0 0 0 0 0 -1.6142 -6.4720 4.8039 O 0 0 0 0 0 0 -0.3849 -15.8792 0.1474 H 0 0 0 0 0 0 0.9604 -14.1320 1.2369 H 0 0 0 0 0 0 -2.3005 -12.7115 3.4206 H 0 0 0 0 0 0 -4.6080 -13.7376 3.2252 H 0 0 0 0 0 0 -2.6517 -16.9662 -0.0790 H 0 0 0 0 0 0 -6.6114 -16.2057 1.7276 H 0 0 0 0 0 0 1.2708 -12.5759 2.9122 H 0 0 0 0 0 0 -0.0238 -12.1499 4.0037 H 0 0 0 0 0 0 0.1355 -11.0596 1.1295 H 0 0 0 0 0 0 -0.2631 -9.8447 3.8804 H 0 0 0 0 0 0 0.2868 -4.5244 -0.3382 H 0 0 0 0 0 0 -0.4072 -0.5016 -0.5259 H 0 0 0 0 0 0 3.7375 -1.9593 -1.3395 H 0 0 0 0 0 0 1.9681 -7.1086 -1.9021 H 0 0 0 0 0 0 3.6628 -7.1196 -1.9792 H 0 0 0 0 0 0 0.4014 -9.0737 0.1867 H 0 0 0 0 0 0 -1.3470 -9.0796 0.3156 H 0 0 0 0 0 0 0.0926 -7.8915 5.1298 O 0 5 0 0 0 0 1 11 1 0 0 0 1 2 2 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 38 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 37 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 31 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 54 1 0 0 0 36 55 1 0 0 0 37 38 1 0 0 0 38 56 1 0 0 0 38 57 1 0 0 0 39 40 2 0 0 0 39 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC03929757 > 19_R_37_18_21_20 > 21_R_25_19_23_22 > 10.7072 > 8.27937e-05 > 1 > 19_R_37_18_21_20 > 21_R_25_19_23_22 $$$$ ZINC03929814 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.4417 10.2661 -3.9831 C 0 0 0 0 0 0 2.6346 10.4121 -3.2395 C 0 0 0 0 0 0 3.6860 10.3504 -4.0135 N 0 0 0 0 0 0 3.1171 10.1782 -5.2340 N 0 0 3 0 0 0 1.7606 10.1004 -5.2457 N 0 0 0 0 0 0 3.6664 10.0897 -6.0781 H 0 0 0 0 0 0 2.7601 10.5027 -1.4953 S 0 0 0 0 0 0 1.6557 11.8269 -0.9136 C 0 0 0 0 0 0 -0.1367 11.7268 -1.1843 S 0 0 0 0 0 0 -0.6467 10.0813 -0.7312 C 0 0 0 0 0 0 -1.6324 9.4261 -1.3979 C 0 0 0 0 0 0 -1.9434 8.1363 -0.9647 N 0 0 0 0 0 0 -1.5100 7.4615 0.2595 C 0 0 2 0 0 0 -2.1738 7.6919 1.0948 H 0 0 0 0 0 0 -0.0682 7.9214 0.5122 C 0 0 0 0 0 0 0.0330 9.4585 0.4970 C 0 0 0 0 0 0 -1.9029 6.1257 -0.3995 C 0 0 1 0 0 0 -2.7477 5.6225 0.0705 H 0 0 0 0 0 0 -2.2388 6.9689 -1.6332 C 0 0 0 0 0 0 -2.4731 6.6979 -2.7916 O 0 0 0 0 0 0 -0.7761 5.2735 -0.7397 N 0 0 0 0 0 0 0.0683 4.6360 0.0753 C 0 0 0 0 0 0 -0.1764 4.4603 1.2715 O 0 0 0 0 0 0 1.4109 4.2610 -0.6048 C 0 0 0 0 0 0 2.2386 3.3443 -0.2521 N 0 0 0 0 0 0 1.7333 2.5313 0.8149 O 0 0 0 0 0 0 1.8112 5.1575 -1.7411 C 0 0 0 0 0 0 3.0546 5.7501 -1.7709 C 0 0 0 0 0 0 3.2472 6.8304 -3.1278 S 0 0 0 0 0 0 1.6216 6.4105 -3.6344 C 0 0 0 0 0 0 1.0375 5.5015 -2.8638 N 0 0 0 0 0 0 1.0113 6.9718 -4.7301 N 0 0 0 0 0 0 -2.5491 9.9508 -2.5691 C 0 0 0 0 0 0 -3.7638 9.6644 -2.4799 O 0 0 0 0 0 0 0.4130 10.2356 -3.6479 H 0 0 0 0 0 0 1.9950 12.7581 -1.3664 H 0 0 0 0 0 0 1.8166 11.9402 0.1578 H 0 0 0 0 0 0 0.5990 7.5417 -0.2619 H 0 0 0 0 0 0 0.3000 7.5263 1.4590 H 0 0 0 0 0 0 1.0760 9.7453 0.5854 H 0 0 0 0 0 0 -0.4703 9.8598 1.3766 H 0 0 0 0 0 0 -0.4831 5.3671 -1.7106 H 0 0 0 0 0 0 2.4624 1.9595 1.0042 H 0 0 0 0 0 0 3.8491 5.6387 -1.0500 H 0 0 0 0 0 0 0.0009 6.8993 -4.7192 H 0 0 0 0 0 0 1.2965 7.9185 -4.9555 H 0 0 0 0 0 0 -1.9848 10.6103 -3.4691 O 0 5 0 0 0 0 1 35 1 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 45 1 0 0 0 32 46 1 0 0 0 33 34 2 0 0 0 33 47 1 0 0 0 M CHG 1 47 -1 M END > ZINC03929814 > 13_R_12_17_15_14 > 17_S_21_19_13_18 > 39.3197 > 0.000110467 > 1 > 13_R_12_17_15_14 > 17_S_21_19_13_18 $$$$ ZINC03929814 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.2439 10.6278 -4.2767 C 0 0 0 0 0 0 2.3894 10.2425 -3.6494 C 0 0 0 0 0 0 3.2408 9.6944 -4.6158 N 0 0 0 0 0 0 2.6699 9.7318 -5.7806 N 0 0 0 0 0 0 1.4546 10.2790 -5.5880 N 0 0 0 0 0 0 0.7750 10.3752 -6.3305 H 0 0 0 0 0 0 2.8304 10.2995 -1.9574 S 0 0 0 0 0 0 1.9543 11.7072 -1.1994 C 0 0 0 0 0 0 0.1362 11.8046 -1.2160 S 0 0 0 0 0 0 -0.4540 10.1666 -0.8581 C 0 0 0 0 0 0 -1.4839 9.5905 -1.5339 C 0 0 0 0 0 0 -1.8254 8.2924 -1.1571 N 0 0 0 0 0 0 -1.4603 7.5785 0.0653 C 0 0 2 0 0 0 -2.1202 7.8385 0.8947 H 0 0 0 0 0 0 0.0080 7.9386 0.3347 C 0 0 0 0 0 0 0.2250 9.4639 0.3272 C 0 0 0 0 0 0 -1.9165 6.2794 -0.6237 C 0 0 1 0 0 0 -2.8403 5.8622 -0.2226 H 0 0 0 0 0 0 -2.0795 7.1459 -1.8764 C 0 0 0 0 0 0 -2.2048 6.9075 -3.0589 O 0 0 0 0 0 0 -0.8372 5.3270 -0.8285 N 0 0 0 0 0 0 -0.2341 4.5774 0.0993 C 0 0 0 0 0 0 -0.7086 4.4194 1.2269 O 0 0 0 0 0 0 1.1493 4.0372 -0.3394 C 0 0 0 0 0 0 1.7647 3.0027 0.1088 N 0 0 0 0 0 0 0.9596 2.2368 1.0145 O 0 0 0 0 0 0 1.8740 4.9016 -1.3265 C 0 0 0 0 0 0 3.1572 5.3356 -1.0745 C 0 0 0 0 0 0 3.7598 6.3981 -2.3203 S 0 0 0 0 0 0 2.2447 6.1764 -3.1743 C 0 0 0 0 0 0 1.3940 5.3588 -2.5660 N 0 0 0 0 0 0 1.9647 6.8035 -4.3623 N 0 0 0 0 0 0 -2.4330 10.2001 -2.6442 C 0 0 0 0 0 0 -3.6262 9.8257 -2.6088 O 0 0 0 0 0 0 0.3168 11.0531 -3.9124 H 0 0 0 0 0 0 2.3249 12.6147 -1.6750 H 0 0 0 0 0 0 2.2725 11.7638 -0.1592 H 0 0 0 0 0 0 0.6536 7.5150 -0.4352 H 0 0 0 0 0 0 0.3403 7.5139 1.2819 H 0 0 0 0 0 0 1.2909 9.6714 0.3657 H 0 0 0 0 0 0 -0.2044 9.8895 1.2341 H 0 0 0 0 0 0 -0.3786 5.4048 -1.7333 H 0 0 0 0 0 0 1.5539 1.5580 1.2983 H 0 0 0 0 0 0 3.7647 5.1122 -0.2118 H 0 0 0 0 0 0 0.9778 6.9143 -4.5497 H 0 0 0 0 0 0 2.4799 7.6661 -4.5155 H 0 0 0 0 0 0 -1.9275 11.0156 -3.4470 O 0 5 0 0 0 0 1 35 1 0 0 0 1 2 2 0 0 0 1 5 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 45 1 0 0 0 32 46 1 0 0 0 33 34 2 0 0 0 33 47 1 0 0 0 M CHG 1 47 -1 M END > ZINC03929814 > 13_R_12_17_15_14 > 17_S_21_19_13_18 > 17.385 > 4.87222e-05 > 1 > 13_R_12_17_15_14 > 17_S_21_19_13_18 $$$$ ZINC03929814 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.7050 11.0528 -5.4886 C 0 0 0 0 0 0 2.0026 10.7200 -4.3662 C 0 0 0 0 0 0 0.7142 11.0961 -4.6801 N 0 0 0 0 0 0 0.6312 11.6371 -5.9149 N 0 0 0 0 0 0 1.8311 11.6251 -6.4130 N 0 0 0 0 0 0 -0.1443 10.9706 -4.0928 H 0 0 0 0 0 0 2.5495 9.9794 -2.8672 S 0 0 0 0 0 0 2.2643 11.2284 -1.5808 C 0 0 0 0 0 0 0.5623 11.6083 -1.0893 S 0 0 0 0 0 0 -0.1379 10.0315 -0.6690 C 0 0 0 0 0 0 -1.2264 9.5210 -1.2972 C 0 0 0 0 0 0 -1.6950 8.2883 -0.8468 N 0 0 0 0 0 0 -1.3404 7.5861 0.3860 C 0 0 2 0 0 0 -1.9298 7.9433 1.2324 H 0 0 0 0 0 0 0.1676 7.8101 0.5770 C 0 0 0 0 0 0 0.5347 9.3069 0.5027 C 0 0 0 0 0 0 -1.9626 6.3152 -0.2240 C 0 0 1 0 0 0 -2.8826 5.9887 0.2610 H 0 0 0 0 0 0 -2.1492 7.1588 -1.4894 C 0 0 0 0 0 0 -2.4137 6.8994 -2.6438 O 0 0 0 0 0 0 -0.9929 5.2681 -0.4975 N 0 0 0 0 0 0 -0.3647 4.4825 0.3820 C 0 0 0 0 0 0 -0.7457 4.3564 1.5483 O 0 0 0 0 0 0 0.9406 3.8634 -0.1729 C 0 0 0 0 0 0 1.5075 2.7708 0.1915 N 0 0 0 0 0 0 0.7083 2.0283 1.1216 O 0 0 0 0 0 0 1.6548 4.7264 -1.1680 C 0 0 0 0 0 0 2.9622 5.1073 -0.9605 C 0 0 0 0 0 0 3.5270 6.2318 -2.1690 S 0 0 0 0 0 0 1.9616 6.1056 -2.9511 C 0 0 0 0 0 0 1.1299 5.2572 -2.3593 N 0 0 0 0 0 0 1.6303 6.8312 -4.0685 N 0 0 0 0 0 0 -2.0953 10.1714 -2.4333 C 0 0 0 0 0 0 -3.3332 10.0356 -2.3315 O 0 0 0 0 0 0 3.7565 10.9357 -5.7026 H 0 0 0 0 0 0 2.7207 12.1592 -1.9163 H 0 0 0 0 0 0 2.8173 10.9285 -0.6924 H 0 0 0 0 0 0 0.7291 7.3022 -0.2064 H 0 0 0 0 0 0 0.5035 7.3836 1.5221 H 0 0 0 0 0 0 1.6164 9.4102 0.4527 H 0 0 0 0 0 0 0.2117 9.8047 1.4170 H 0 0 0 0 0 0 -0.6040 5.3080 -1.4368 H 0 0 0 0 0 0 1.2617 1.2897 1.3286 H 0 0 0 0 0 0 3.6029 4.8216 -0.1411 H 0 0 0 0 0 0 0.6346 6.8999 -4.2359 H 0 0 0 0 0 0 2.0660 7.7436 -4.1144 H 0 0 0 0 0 0 -1.4637 10.7719 -3.3334 O 0 5 0 0 0 0 1 35 1 0 0 0 1 2 2 0 0 0 1 5 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 6 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 45 1 0 0 0 32 46 1 0 0 0 33 34 2 0 0 0 33 47 1 0 0 0 M CHG 1 47 -1 M END > ZINC03929814 > 13_R_12_17_15_14 > 17_S_21_19_13_18 > 15.8363 > 6.21691e-05 > 1 > 13_R_12_17_15_14 > 17_S_21_19_13_18 $$$$ ZINC03929860 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 2.3122 -0.8151 -1.4475 C 0 0 0 0 0 0 1.0408 -0.3400 -1.0232 C 0 0 0 0 0 0 0.9548 0.6354 -0.0505 C 0 0 0 0 0 0 2.1308 1.1157 0.4985 N 0 0 0 0 0 0 2.2127 2.0724 1.4934 C 0 0 0 0 0 0 3.5729 2.2547 1.6212 C 0 0 0 0 0 0 4.2295 1.3807 0.7518 N 0 3 0 0 0 0 3.3097 0.6712 0.0826 C 0 0 0 0 0 0 3.4656 -0.3188 -0.8793 C 0 0 0 0 0 0 5.6682 1.2899 0.4425 C 0 0 0 0 0 0 6.0444 1.5706 -1.0177 C 0 0 0 0 0 0 5.3995 2.4166 -1.8578 C 0 0 0 0 0 0 5.7427 2.3368 -3.1968 N 0 0 0 0 0 0 5.8670 1.1630 -4.0518 C 0 0 1 0 0 0 4.8958 0.7954 -4.3890 H 0 0 0 0 0 0 6.5402 2.0591 -5.0966 C 0 0 1 0 0 0 5.9674 2.1433 -6.0213 H 0 0 0 0 0 0 6.3299 3.1983 -4.0881 C 0 0 0 0 0 0 6.6422 4.3656 -4.0067 O 0 0 0 0 0 0 7.9445 1.7091 -5.2637 N 0 0 0 0 0 0 8.7246 2.1719 -6.2492 C 0 0 0 0 0 0 8.2614 2.8256 -7.1861 O 0 0 0 0 0 0 10.2245 1.8431 -6.0959 C 0 0 0 0 0 0 11.0841 1.6673 -7.0340 N 0 0 0 0 0 0 10.4796 1.6571 -8.3353 O 0 0 0 0 0 0 10.7081 1.7924 -4.6843 C 0 0 0 0 0 0 10.3257 0.8155 -3.8254 N 0 0 0 0 0 0 10.9073 0.9870 -2.6514 C 0 0 0 0 0 0 11.9479 2.3709 -2.5963 S 0 0 0 0 0 0 11.5881 2.7057 -4.2129 N 0 0 0 0 0 0 10.6703 0.1374 -1.6503 N 0 0 0 0 0 0 6.7632 -0.1479 -3.0933 S 0 0 0 0 0 0 7.2110 0.7470 -1.5605 C 0 0 0 0 0 0 4.1529 3.3066 -1.6071 C 0 0 0 0 0 0 3.1395 2.9551 -2.2493 O 0 0 0 0 0 0 -0.2389 1.1209 0.3519 N 0 0 0 0 0 0 2.3798 -1.5569 -2.2388 H 0 0 0 0 0 0 0.1425 -0.7306 -1.4915 H 0 0 0 0 0 0 1.3642 2.5659 1.9342 H 0 0 0 0 0 0 4.1462 2.9755 2.1901 H 0 0 0 0 0 0 4.4593 -0.6107 -1.2015 H 0 0 0 0 0 0 6.2032 1.9947 1.0798 H 0 0 0 0 0 0 5.9864 0.2882 0.7322 H 0 0 0 0 0 0 8.3610 1.1620 -4.5191 H 0 0 0 0 0 0 11.2200 1.7875 -8.9110 H 0 0 0 0 0 0 11.3141 0.1312 -0.8726 H 0 0 0 0 0 0 10.2797 -0.7609 -1.8942 H 0 0 0 0 0 0 8.0348 1.4286 -1.7760 H 0 0 0 0 0 0 7.5844 0.0340 -0.8260 H 0 0 0 0 0 0 -1.0467 0.9431 -0.2280 H 0 0 0 0 0 0 -0.2380 2.0577 0.7313 H 0 0 0 0 0 0 4.2065 4.0405 -0.5996 O 0 5 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 32 33 1 0 0 0 33 48 1 0 0 0 33 49 1 0 0 0 34 35 2 0 0 0 34 52 1 0 0 0 36 50 1 0 0 0 36 51 1 0 0 0 M CHG 2 7 1 52 -1 M END > ZINC03929860 > 14_R_32_13_16_15 > 16_R_20_14_18_17 > 28.1074 > 7.09481e-05 > 1 > 14_R_32_13_16_15 > 16_R_20_14_18_17 $$$$ ZINC03929895 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 7.5312 3.7576 3.0652 C 0 0 0 0 0 0 6.3457 3.0932 2.7053 C 0 0 0 0 0 0 5.9278 1.9696 3.4580 C 0 0 0 0 0 0 6.7404 1.5901 4.5481 C 0 0 0 0 0 0 7.8783 2.2227 4.8980 N 0 0 0 0 0 0 8.2622 3.2825 4.1638 C 0 0 0 0 0 0 4.7237 1.2513 3.1588 N 0 0 0 0 0 0 3.9993 0.5077 4.1954 C 0 0 0 0 0 0 2.7672 -0.0716 3.5064 C 0 0 0 0 0 0 2.9097 0.4280 2.0965 C 0 0 0 0 0 0 2.0086 0.3383 1.0948 C 0 0 0 0 0 0 0.7365 -0.3761 1.1530 C 0 0 0 0 0 0 -0.3668 0.1548 0.5597 C 0 0 0 0 0 0 -1.5727 -0.5616 0.5280 N 0 0 0 0 0 0 -1.9395 -1.8377 1.1411 C 0 0 1 0 0 0 -2.2614 -1.7248 2.1780 H 0 0 0 0 0 0 -3.1145 -1.9319 0.1679 C 0 0 1 0 0 0 -4.0905 -2.0022 0.6486 H 0 0 0 0 0 0 -2.6834 -0.5340 -0.2948 C 0 0 0 0 0 0 -3.0734 0.2139 -1.1648 O 0 0 0 0 0 0 -2.8534 -2.8979 -0.8894 N 0 0 0 0 0 0 -3.7264 -3.1612 -1.8679 C 0 0 0 0 0 0 -4.9455 -3.1934 -1.6808 O 0 0 0 0 0 0 -3.0696 -3.2795 -3.2567 C 0 0 0 0 0 0 -3.4115 -4.0513 -4.2225 N 0 0 0 0 0 0 -4.4374 -4.9754 -3.8341 O 0 0 0 0 0 0 -1.9905 -2.2726 -3.4820 C 0 0 0 0 0 0 -2.1449 -1.2753 -4.4175 C 0 0 0 0 0 0 -0.8615 -0.0979 -4.3424 S 0 0 0 0 0 0 -0.1261 -1.0503 -3.0664 C 0 0 0 0 0 0 -0.7772 -2.1747 -2.7796 N 0 0 0 0 0 0 1.0178 -0.6550 -2.4222 N 0 0 0 0 0 0 -0.4738 -2.9203 1.0256 S 0 0 0 0 0 0 0.7060 -1.7701 1.7825 C 0 0 0 0 0 0 -0.4585 1.5698 -0.1019 C 0 0 0 0 0 0 -1.2541 2.3673 0.4368 O 0 0 0 0 0 0 4.1529 1.1509 1.9367 C 0 0 0 0 0 0 4.6449 1.5657 0.8879 O 0 0 0 0 0 0 7.8693 4.6171 2.5062 H 0 0 0 0 0 0 5.7712 3.4715 1.8731 H 0 0 0 0 0 0 6.4873 0.7459 5.1708 H 0 0 0 0 0 0 9.1771 3.7705 4.4658 H 0 0 0 0 0 0 3.7153 1.1732 5.0120 H 0 0 0 0 0 0 4.6098 -0.2993 4.6015 H 0 0 0 0 0 0 1.8389 0.2922 3.9491 H 0 0 0 0 0 0 2.7788 -1.1605 3.5382 H 0 0 0 0 0 0 2.2684 0.7997 0.1493 H 0 0 0 0 0 0 -1.8753 -2.9134 -1.1647 H 0 0 0 0 0 0 -4.6844 -5.3656 -4.6596 H 0 0 0 0 0 0 -2.9762 -1.1239 -5.0865 H 0 0 0 0 0 0 1.1442 -1.1467 -1.5535 H 0 0 0 0 0 0 0.9351 0.3433 -2.1771 H 0 0 0 0 0 0 0.4536 -1.6656 2.8373 H 0 0 0 0 0 0 1.6955 -2.2230 1.7231 H 0 0 0 0 0 0 0.2799 1.7442 -1.0978 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 6 42 1 0 0 0 7 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 36 2 0 0 0 35 55 1 0 0 0 37 38 2 0 0 0 M CHG 1 55 -1 M END > ZINC03929895 > 15_R_33_14_17_16 > 17_R_21_15_19_18 > 5.77798 > 6.0193e-05 > 1 > 15_R_33_14_17_16 > 17_R_21_15_19_18 $$$$ ZINC03929896 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.4545 -4.3417 -3.1099 C 0 0 0 0 0 0 -4.6442 -4.0670 -2.0764 C 0 0 0 0 0 0 -3.2680 -4.6711 -1.8783 C 0 0 0 0 0 0 -2.2491 -3.6321 -1.7525 N 0 0 0 0 0 0 -1.5173 -3.1920 -2.9352 C 0 0 0 0 0 0 -0.5086 -2.1723 -2.4058 C 0 0 0 0 0 0 -0.8971 -2.0318 -0.9553 C 0 0 0 0 0 0 -0.4628 -1.1105 -0.0685 C 0 0 0 0 0 0 0.5838 -0.1200 -0.3093 C 0 0 0 0 0 0 0.4707 1.1295 0.2177 C 0 0 0 0 0 0 1.5086 2.0621 0.0696 N 0 0 0 0 0 0 2.7580 1.9853 -0.6863 C 0 0 1 0 0 0 2.6273 2.2541 -1.7362 H 0 0 0 0 0 0 3.3010 3.1412 0.1536 C 0 0 1 0 0 0 3.5983 4.0157 -0.4257 H 0 0 0 0 0 0 1.9003 3.1831 0.7779 C 0 0 0 0 0 0 1.4029 3.8387 1.6673 O 0 0 0 0 0 0 4.2622 2.6746 1.1424 N 0 0 0 0 0 0 4.8784 3.4925 2.0028 C 0 0 0 0 0 0 5.2447 4.6294 1.6936 O 0 0 0 0 0 0 4.9556 2.9271 3.4341 C 0 0 0 0 0 0 5.8973 3.0867 4.2903 N 0 0 0 0 0 0 7.0306 3.7585 3.7232 O 0 0 0 0 0 0 3.7099 2.2182 3.8521 C 0 0 0 0 0 0 2.9140 2.7276 4.8524 C 0 0 0 0 0 0 1.4125 1.8555 5.0074 S 0 0 0 0 0 0 1.9574 0.7840 3.7302 C 0 0 0 0 0 0 3.1831 1.0460 3.2833 N 0 0 0 0 0 0 1.1746 -0.2281 3.2378 N 0 0 0 0 0 0 3.3702 0.2736 -0.5207 S 0 0 0 0 0 0 1.8479 -0.5545 -1.0543 C 0 0 0 0 0 0 -0.7704 1.6899 0.9880 C 0 0 0 0 0 0 -1.3545 2.6507 0.4448 O 0 0 0 0 0 0 -1.9279 -2.9897 -0.6150 C 0 0 0 0 0 0 -2.4305 -3.2196 0.4843 O 0 0 0 0 0 0 -6.4262 -3.8761 -3.1887 H 0 0 0 0 0 0 -5.1618 -5.0304 -3.8886 H 0 0 0 0 0 0 -4.9715 -3.3736 -1.3124 H 0 0 0 0 0 0 -3.0218 -5.3370 -2.7058 H 0 0 0 0 0 0 -3.2815 -5.2855 -0.9761 H 0 0 0 0 0 0 -1.0223 -4.0307 -3.4256 H 0 0 0 0 0 0 -2.2078 -2.7328 -3.6441 H 0 0 0 0 0 0 -0.5792 -1.2151 -2.9242 H 0 0 0 0 0 0 0.5077 -2.5551 -2.4934 H 0 0 0 0 0 0 -0.8931 -1.1387 0.9257 H 0 0 0 0 0 0 4.0218 1.7586 1.5109 H 0 0 0 0 0 0 7.5655 3.9344 4.4833 H 0 0 0 0 0 0 3.0887 3.6089 5.4477 H 0 0 0 0 0 0 1.5044 -0.5520 2.3441 H 0 0 0 0 0 0 0.2227 0.1349 3.0766 H 0 0 0 0 0 0 1.9970 -1.6270 -0.9322 H 0 0 0 0 0 0 1.7059 -0.3592 -2.1168 H 0 0 0 0 0 0 -1.0359 1.1125 2.0667 O 0 5 0 0 0 0 1 2 2 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 34 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 34 35 2 0 0 0 M CHG 1 53 -1 M END > ZINC03929896 > 12_R_30_11_14_13 > 14_R_18_12_16_15 > 31.3012 > 6.07245e-05 > 1 > 12_R_30_11_14_13 > 14_R_18_12_16_15 $$$$ ZINC03929897 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.6892 2.9371 -5.2900 C 0 0 0 0 0 0 4.6606 3.8128 -4.2289 C 0 0 0 0 0 0 3.4189 3.8270 -3.5706 N 0 0 0 0 0 0 2.6079 2.8722 -4.0188 C 0 0 0 0 0 0 3.2308 1.9882 -5.3996 S 0 0 0 0 0 0 1.3917 2.5883 -3.4531 N 0 0 0 0 0 0 5.8773 4.5907 -3.8497 C 0 0 0 0 0 0 6.3779 5.4161 -4.6943 N 0 0 0 0 0 0 7.5185 6.1040 -4.1621 O 0 0 0 0 0 0 6.4437 4.1962 -2.4719 C 0 0 0 0 0 0 7.6420 4.0028 -2.2512 O 0 0 0 0 0 0 5.4967 3.9612 -1.5570 N 0 0 0 0 0 0 5.5493 2.8404 -0.6293 C 0 0 1 0 0 0 6.5001 2.6874 -0.1184 H 0 0 0 0 0 0 4.3294 2.8206 0.2916 C 0 0 2 0 0 0 4.5786 2.5293 1.3137 H 0 0 0 0 0 0 3.7927 1.7088 -0.4914 N 0 0 0 0 0 0 4.9217 1.6027 -1.2832 C 0 0 0 0 0 0 5.2215 0.9128 -2.2330 O 0 0 0 0 0 0 2.4891 1.1961 -0.5777 C 0 0 0 0 0 0 1.4561 1.8202 0.0518 C 0 0 0 0 0 0 1.6772 3.1119 0.8428 C 0 0 0 0 0 0 3.0627 4.1340 0.2746 S 0 0 0 0 0 0 0.0909 1.3249 -0.1218 C 0 0 0 0 0 0 -0.8912 1.3482 0.8056 C 0 0 0 0 0 0 -0.7958 1.7696 2.2525 C 0 0 0 0 0 0 -2.1607 1.3778 2.8203 C 0 0 0 0 0 0 -2.9158 0.9254 1.6579 N 0 0 0 0 0 0 -2.2246 0.8667 0.5126 C 0 0 0 0 0 0 -2.7034 0.5070 -0.5599 O 0 0 0 0 0 0 -4.3156 0.5429 1.7748 C 0 0 0 0 0 0 -4.4889 -0.9044 1.9618 C 0 0 0 0 0 0 -4.6320 -2.0413 2.1208 N 0 0 0 0 0 0 2.3917 -0.1234 -1.4125 C 0 0 0 0 0 0 3.0269 -1.0975 -0.9584 O 0 0 0 0 0 0 5.5112 2.7403 -5.9586 H 0 0 0 0 0 0 1.3188 2.9688 -2.5245 H 0 0 0 0 0 0 1.3048 1.5660 -3.3485 H 0 0 0 0 0 0 7.8631 6.5479 -4.9231 H 0 0 0 0 0 0 4.5475 4.1717 -1.8526 H 0 0 0 0 0 0 0.7821 3.7308 0.7927 H 0 0 0 0 0 0 1.8463 2.8530 1.8876 H 0 0 0 0 0 0 -0.1733 0.9532 -1.1049 H 0 0 0 0 0 0 0.0240 1.2540 2.7548 H 0 0 0 0 0 0 -0.6456 2.8455 2.3329 H 0 0 0 0 0 0 -2.6518 2.2218 3.3060 H 0 0 0 0 0 0 -2.0685 0.5647 3.5421 H 0 0 0 0 0 0 -4.7760 1.0477 2.6232 H 0 0 0 0 0 0 -4.8740 0.8362 0.8846 H 0 0 0 0 0 0 1.6898 -0.0496 -2.4466 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 33 3 0 0 0 34 35 2 0 0 0 34 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC03929897 > 13_R_12_15_18_14 > 15_R_23_17_13_16 > 13.8323 > 5.67685e-05 > 1 > 13_R_12_15_18_14 > 15_R_23_17_13_16 $$$$ ZINC03929898 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 7.3772 -2.0664 -5.9173 C 0 0 0 0 0 0 6.2120 -1.8299 -6.1944 C 0 0 0 0 0 0 4.8020 -1.5282 -6.4958 C 0 0 0 0 0 0 4.0046 -1.3055 -5.2907 N 0 0 0 0 0 0 3.3666 -2.4372 -4.6246 C 0 0 0 0 0 0 2.5694 -1.8112 -3.4805 C 0 0 0 0 0 0 2.9766 -0.3603 -3.5368 C 0 0 0 0 0 0 2.7247 0.6043 -2.6258 C 0 0 0 0 0 0 1.8858 0.4588 -1.4385 C 0 0 0 0 0 0 2.2354 1.0794 -0.2790 C 0 0 0 0 0 0 1.3937 1.0213 0.8422 N 0 0 0 0 0 0 0.1514 0.2823 1.0638 C 0 0 1 0 0 0 0.3294 -0.7455 1.3854 H 0 0 0 0 0 0 -0.1605 1.2181 2.2315 C 0 0 1 0 0 0 -0.2867 0.7133 3.1895 H 0 0 0 0 0 0 1.2236 1.8207 1.9575 C 0 0 0 0 0 0 1.8379 2.7498 2.4345 O 0 0 0 0 0 0 -1.1915 2.1835 1.8787 N 0 0 0 0 0 0 -1.6397 3.1145 2.7280 C 0 0 0 0 0 0 -1.7837 2.9002 3.9345 O 0 0 0 0 0 0 -1.8210 4.4990 2.0762 C 0 0 0 0 0 0 -2.7139 5.3804 2.3434 N 0 0 0 0 0 0 -3.6993 4.8858 3.2607 O 0 0 0 0 0 0 -0.7325 4.8402 1.1131 C 0 0 0 0 0 0 0.1475 5.8635 1.3816 C 0 0 0 0 0 0 1.4557 5.9256 0.2310 S 0 0 0 0 0 0 0.7145 4.5788 -0.6134 C 0 0 0 0 0 0 -0.4396 4.1740 -0.0892 N 0 0 0 0 0 0 1.2894 3.9969 -1.7136 N 0 0 0 0 0 0 -0.7751 0.3246 -0.5083 S 0 0 0 0 0 0 0.5611 -0.2970 -1.5647 C 0 0 0 0 0 0 3.5613 1.8706 -0.0272 C 0 0 0 0 0 0 4.3168 1.3943 0.8457 O 0 0 0 0 0 0 3.8037 -0.1136 -4.6992 C 0 0 0 0 0 0 4.2383 0.9589 -5.1173 O 0 0 0 0 0 0 8.3946 -2.2520 -5.6558 H 0 0 0 0 0 0 4.3898 -2.3570 -7.0710 H 0 0 0 0 0 0 4.7745 -0.6481 -7.1408 H 0 0 0 0 0 0 2.7212 -2.9844 -5.3124 H 0 0 0 0 0 0 4.1285 -3.1197 -4.2455 H 0 0 0 0 0 0 2.8207 -2.2505 -2.5142 H 0 0 0 0 0 0 1.4989 -1.9143 -3.6554 H 0 0 0 0 0 0 3.1405 1.5868 -2.8164 H 0 0 0 0 0 0 -1.1290 2.4762 0.9076 H 0 0 0 0 0 0 -4.1899 5.6659 3.4740 H 0 0 0 0 0 0 0.1449 6.5277 2.2303 H 0 0 0 0 0 0 0.9027 3.0864 -1.8978 H 0 0 0 0 0 0 2.2927 3.8485 -1.5264 H 0 0 0 0 0 0 0.2111 -0.2568 -2.5959 H 0 0 0 0 0 0 0.7362 -1.3431 -1.3155 H 0 0 0 0 0 0 3.7125 2.8975 -0.7272 O 0 5 0 0 0 0 1 2 3 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 34 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 33 2 0 0 0 32 51 1 0 0 0 34 35 2 0 0 0 M CHG 1 51 -1 M END > ZINC03929898 > 12_R_30_11_14_13 > 14_R_18_12_16_15 > 27.242 > 8.45378e-05 > 1 > 12_R_30_11_14_13 > 14_R_18_12_16_15 $$$$ ZINC03929900 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 8.4288 2.9376 4.0043 C 0 0 0 0 0 0 7.3807 2.9902 4.9451 C 0 0 0 0 0 0 6.1597 2.4757 4.6792 N 0 0 0 0 0 0 5.9561 1.9170 3.4541 C 0 0 0 0 0 0 7.0347 1.8661 2.5222 C 0 0 0 0 0 0 8.2649 2.3663 2.7928 N 0 0 0 0 0 0 4.6831 1.3469 3.1435 N 0 0 0 0 0 0 3.7795 0.9438 4.2240 C 0 0 0 0 0 0 2.5886 0.2840 3.5375 C 0 0 0 0 0 0 2.8319 0.6037 2.0888 C 0 0 0 0 0 0 1.9733 0.4532 1.0568 C 0 0 0 0 0 0 0.6563 -0.1769 1.1222 C 0 0 0 0 0 0 -0.3667 0.3089 0.3677 C 0 0 0 0 0 0 -1.6111 -0.3394 0.3514 N 0 0 0 0 0 0 -2.1024 -1.4787 1.1253 C 0 0 1 0 0 0 -2.4859 -1.1839 2.1039 H 0 0 0 0 0 0 -3.2118 -1.6640 0.0902 C 0 0 1 0 0 0 -4.2210 -1.6024 0.4981 H 0 0 0 0 0 0 -2.6581 -0.3847 -0.5507 C 0 0 0 0 0 0 -2.9369 0.2329 -1.5551 O 0 0 0 0 0 0 -2.9437 -2.8007 -0.7790 N 0 0 0 0 0 0 -3.7620 -3.1696 -1.7705 C 0 0 0 0 0 0 -4.9906 -3.1044 -1.6779 O 0 0 0 0 0 0 -3.0193 -3.5460 -3.0672 C 0 0 0 0 0 0 -3.3446 -4.4428 -3.9247 N 0 0 0 0 0 0 -4.4552 -5.2338 -3.4796 O 0 0 0 0 0 0 -1.8612 -2.6505 -3.3604 C 0 0 0 0 0 0 -1.8796 -1.8133 -4.4524 C 0 0 0 0 0 0 -0.5283 -0.7118 -4.4603 S 0 0 0 0 0 0 0.0465 -1.4807 -2.9925 C 0 0 0 0 0 0 -0.6978 -2.5058 -2.5854 N 0 0 0 0 0 0 1.1636 -1.0475 -2.3261 N 0 0 0 0 0 0 -0.7066 -2.6428 1.2929 S 0 0 0 0 0 0 0.4920 -1.4526 1.9519 C 0 0 0 0 0 0 -0.3226 1.6017 -0.5124 C 0 0 0 0 0 0 -1.0998 2.5163 -0.1679 O 0 0 0 0 0 0 4.1315 1.2209 1.9150 C 0 0 0 0 0 0 4.6547 1.5608 0.8549 O 0 0 0 0 0 0 9.4023 3.3481 4.2286 H 0 0 0 0 0 0 7.5240 3.4422 5.9154 H 0 0 0 0 0 0 6.9460 1.3914 1.5573 H 0 0 0 0 0 0 3.4626 1.8273 4.7808 H 0 0 0 0 0 0 4.2752 0.2634 4.9174 H 0 0 0 0 0 0 1.6357 0.6894 3.8805 H 0 0 0 0 0 0 2.6015 -0.7939 3.6961 H 0 0 0 0 0 0 2.3100 0.7824 0.0807 H 0 0 0 0 0 0 -1.9521 -2.9138 -0.9704 H 0 0 0 0 0 0 -4.6723 -5.7346 -4.2521 H 0 0 0 0 0 0 -2.6481 -1.7282 -5.2032 H 0 0 0 0 0 0 1.1882 -1.3927 -1.3813 H 0 0 0 0 0 0 1.1298 -0.0193 -2.2534 H 0 0 0 0 0 0 0.1795 -1.1725 2.9575 H 0 0 0 0 0 0 1.4502 -1.9649 2.0336 H 0 0 0 0 0 0 0.4875 1.5712 -1.4665 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 7 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 36 2 0 0 0 35 54 1 0 0 0 37 38 2 0 0 0 M CHG 1 54 -1 M END > ZINC03929900 > 15_R_33_14_17_16 > 17_R_21_15_19_18 > 56.3831 > 0.000103211 > 1 > 15_R_33_14_17_16 > 17_R_21_15_19_18 $$$$ ZINC03930104 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 3.1921 -2.1556 -2.2251 C 0 0 0 0 0 0 2.6321 -2.0746 -0.7909 C 0 0 2 0 0 0 2.4335 -1.0216 -0.5885 H 0 0 0 0 0 0 3.6663 -2.4846 0.2781 C 0 0 0 0 0 0 4.8610 -1.5884 0.3170 C 0 0 0 0 0 0 4.8656 -0.2484 0.6102 C 0 0 0 0 0 0 6.1520 0.3464 0.4976 C 0 0 0 0 0 0 7.1215 -0.5504 0.1282 C 0 0 0 0 0 0 6.4585 -2.1452 -0.1138 S 0 0 0 0 0 0 1.2880 -2.8316 -0.6230 C 0 0 1 0 0 0 1.0000 -2.7793 0.4271 H 0 0 0 0 0 0 0.1221 -2.2008 -1.3989 C 0 0 0 0 0 0 -0.6396 -2.8899 -2.2692 C 0 0 0 0 0 0 -0.1515 -0.7210 -1.1509 C 0 0 0 0 0 0 -0.4534 -0.3750 0.3234 C 0 0 0 0 0 0 -0.4080 1.1477 0.5354 C 0 0 1 0 0 0 -0.7353 1.5789 1.9631 C 0 0 1 0 0 0 -0.3267 0.8314 2.6439 H 0 0 0 0 0 0 0.0488 2.8877 2.0903 C 0 0 2 0 0 0 -0.6265 3.7360 2.1437 H 0 0 0 0 0 0 0.9493 2.9362 0.7801 C 0 0 1 0 0 0 0.8854 1.5688 0.3540 O 0 0 0 0 0 0 0.2495 3.7142 -0.4178 C 0 0 1 0 0 0 -1.2255 3.1568 -0.5709 C 0 0 2 0 0 0 -1.8213 3.5891 0.2323 H 0 0 0 0 0 0 -1.2989 1.7326 -0.3633 O 0 0 0 0 0 0 -2.0405 3.5065 -1.8500 C 0 0 0 0 0 0 -2.1088 2.6511 -2.7710 O 0 0 0 0 0 0 0.2253 5.2465 -0.1383 C 0 0 0 0 0 0 -0.4163 5.7109 0.8324 O 0 0 0 0 0 0 1.0009 3.6668 -1.6257 O 0 0 0 0 0 0 2.4549 3.2880 1.0751 C 0 0 0 0 0 0 2.7243 3.9483 2.1136 O 0 0 0 0 0 0 0.7351 2.8611 3.3426 O 0 0 0 0 0 0 -2.1372 1.6880 2.1496 O 0 0 0 0 0 0 1.4805 -4.1976 -1.0009 O 0 0 0 0 0 0 1.5054 -5.1799 -0.0917 C 0 0 0 0 0 0 1.3964 -5.0658 1.1277 O 0 0 0 0 0 0 1.7056 -6.5423 -0.7352 C 0 0 0 0 0 0 4.0682 -1.5161 -2.3372 H 0 0 0 0 0 0 3.4789 -3.1724 -2.4888 H 0 0 0 0 0 0 2.4542 -1.8108 -2.9498 H 0 0 0 0 0 0 3.1916 -2.4656 1.2600 H 0 0 0 0 0 0 3.9829 -3.5141 0.1159 H 0 0 0 0 0 0 3.9939 0.3433 0.8682 H 0 0 0 0 0 0 6.2854 1.4056 0.6767 H 0 0 0 0 0 0 8.1669 -0.3548 -0.0401 H 0 0 0 0 0 0 -0.4771 -3.9353 -2.4753 H 0 0 0 0 0 0 -1.4465 -2.3987 -2.7940 H 0 0 0 0 0 0 -0.9887 -0.3840 -1.7651 H 0 0 0 0 0 0 0.6920 -0.1318 -1.5130 H 0 0 0 0 0 0 0.2767 -0.8132 1.0014 H 0 0 0 0 0 0 -1.4400 -0.7387 0.6094 H 0 0 0 0 0 0 1.1709 4.6255 -1.6564 H 0 0 0 0 0 0 1.5558 3.3354 3.1125 H 0 0 0 0 0 0 -2.4293 2.0968 1.3399 H 0 0 0 0 0 0 2.6430 -6.5571 -1.2902 H 0 0 0 0 0 0 1.7355 -7.3194 0.0276 H 0 0 0 0 0 0 0.8867 -6.7535 -1.4218 H 0 0 0 0 0 0 -2.7922 4.5113 -1.8206 O 0 5 0 0 0 0 0.8843 5.9605 -0.9455 O 0 5 0 0 0 0 3.3652 2.7260 0.4159 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 22 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 32 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 31 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 27 28 2 0 0 0 27 60 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 62 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 36 37 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 57 1 0 0 0 39 58 1 0 0 0 39 59 1 0 0 0 M CHG 3 60 -1 61 -1 62 -1 M END > ZINC03930104 > 2_R_10_4_1_3 > 10_S_36_12_2_11 > 16_S_22_26_17_15 > 17_R_35_16_19_18 > 19_R_34_21_17_20 > 21_R_22_32_23_19 > 23_S_31_29_21_24 > 24_S_26_27_23_25 > 196.403 > 5.66651e-05 > 1 > 2_R_10_4_1_3 > 10_S_36_12_2_11 > 16_S_22_26_17_15 > 17_R_35_16_19_18 > 19_R_34_21_17_20 > 21_R_22_32_23_19 > 23_S_31_29_21_24 > 24_S_26_27_23_25 $$$$ ZINC03930351 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 0.3183 -1.4790 -0.6825 C 0 0 0 0 0 0 0.6574 -0.0065 -0.4294 C 0 0 0 0 0 0 -0.3614 0.8777 0.0220 C 0 0 0 0 0 0 -0.0428 2.2147 0.3316 C 0 0 0 0 0 0 1.2648 2.7025 0.1434 C 0 0 0 0 0 0 1.6053 4.1212 0.4270 C 0 0 0 0 0 0 0.7636 5.0141 0.3130 O 0 0 0 0 0 0 3.0629 4.3525 0.6774 C 0 0 0 0 0 0 3.9573 3.4650 0.0223 C 0 0 0 0 0 0 5.3465 3.6888 0.0550 C 0 0 0 0 0 0 5.8484 4.7957 0.7507 C 0 0 0 0 0 0 4.9909 5.6445 1.4567 C 0 0 0 0 0 0 3.5903 5.4113 1.4788 C 0 0 0 0 0 0 2.7325 6.2306 2.4098 C 0 0 0 0 0 0 3.1542 7.3701 2.7255 O 0 0 0 0 0 0 5.5727 6.6853 2.1299 O 0 0 0 0 0 0 7.1736 5.0888 0.8042 O 0 0 0 0 0 0 3.5064 2.3699 -0.6737 O 0 0 0 0 0 0 2.2666 1.8516 -0.3713 C 0 0 0 0 0 0 1.9812 0.4856 -0.6332 C 0 0 0 0 0 0 3.0651 -0.3904 -1.1752 C 0 0 0 0 0 0 2.9212 -1.1739 -2.1147 O 0 0 0 0 0 0 4.4138 -0.3457 -0.4645 C 0 0 0 0 0 0 -1.7540 0.4266 0.1994 C 0 0 0 0 0 0 -2.6020 0.1786 -0.8363 C 0 0 0 0 0 0 -2.2378 0.4267 -2.2949 C 0 0 0 0 0 0 -2.6490 -0.6402 -3.1400 O 0 0 0 0 0 0 -3.9997 -0.8779 -3.0956 C 0 0 0 0 0 0 -4.6283 -1.3390 -4.2672 C 0 0 0 0 0 0 -6.0106 -1.5666 -4.2602 C 0 0 0 0 0 0 -6.7744 -1.2903 -3.1221 C 0 0 0 0 0 0 -6.1672 -0.7943 -1.9376 C 0 0 0 0 0 0 -4.7422 -0.6821 -1.9000 C 0 0 0 0 0 0 -3.9480 -0.4355 -0.6504 C 0 0 0 0 0 0 -4.2897 -0.8783 0.4513 O 0 0 0 0 0 0 -7.0530 -0.3377 -0.8029 C 0 0 0 0 0 0 -8.1977 -0.8482 -0.7246 O 0 0 0 0 0 0 -8.1227 -1.5108 -3.2182 O 0 0 0 0 0 0 -6.6854 -2.0271 -5.3457 O 0 0 0 0 0 0 -2.0591 0.1923 1.4871 O 0 0 0 0 0 0 0.1435 -1.6476 -1.7455 H 0 0 0 0 0 0 1.1224 -2.1384 -0.3577 H 0 0 0 0 0 0 -0.5666 -1.8094 -0.1398 H 0 0 0 0 0 0 -0.8107 2.8787 0.7063 H 0 0 0 0 0 0 6.0204 3.0238 -0.4624 H 0 0 0 0 0 0 4.8052 7.1616 2.4983 H 0 0 0 0 0 0 7.1664 5.8657 1.3599 H 0 0 0 0 0 0 4.2992 0.0295 0.5525 H 0 0 0 0 0 0 4.8468 -1.3441 -0.4196 H 0 0 0 0 0 0 5.0982 0.3083 -1.0035 H 0 0 0 0 0 0 -2.7132 1.3532 -2.6220 H 0 0 0 0 0 0 -1.1677 0.5700 -2.4331 H 0 0 0 0 0 0 -4.0532 -1.5167 -5.1626 H 0 0 0 0 0 0 -8.4389 -1.3088 -2.3178 H 0 0 0 0 0 0 -7.5799 -2.0363 -5.0113 H 0 0 0 0 0 0 -2.9611 -0.1203 1.5090 H 0 0 0 0 0 0 1.7341 5.7069 2.9431 O 0 5 0 0 0 0 -6.6878 0.6111 -0.0786 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 20 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 44 1 0 0 0 5 19 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 57 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 34 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 39 1 0 0 0 31 32 2 0 0 0 31 38 1 0 0 0 32 33 1 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 36 37 2 0 0 0 36 58 1 0 0 0 38 54 1 0 0 0 39 55 1 0 0 0 40 56 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC03930351 > 2.08595 > 0.000106839 > 1 $$$$ ZINC03930351 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 0.0316 -1.6949 0.6367 C 0 0 0 0 0 0 0.4075 -0.2300 0.3759 C 0 0 0 0 0 0 -0.5741 0.8033 0.4691 C 0 0 0 0 0 0 -0.1792 2.1487 0.3049 C 0 0 0 0 0 0 1.1464 2.4798 -0.0236 C 0 0 0 0 0 0 1.5504 3.8919 -0.2347 C 0 0 0 0 0 0 0.7555 4.7215 -0.6820 O 0 0 0 0 0 0 3.0056 4.1367 -0.0024 C 0 0 0 0 0 0 3.8714 3.0465 -0.2831 C 0 0 0 0 0 0 5.2686 3.2153 -0.2534 C 0 0 0 0 0 0 5.8028 4.4697 0.0701 C 0 0 0 0 0 0 4.9669 5.5358 0.4179 C 0 0 0 0 0 0 3.5562 5.3774 0.4411 C 0 0 0 0 0 0 2.7059 6.4849 1.0129 C 0 0 0 0 0 0 3.1767 7.6479 0.9778 O 0 0 0 0 0 0 5.5776 6.7156 0.7493 O 0 0 0 0 0 0 7.1389 4.7127 0.0954 O 0 0 0 0 0 0 3.3811 1.8004 -0.5976 O 0 0 0 0 0 0 2.1101 1.4639 -0.1824 C 0 0 0 0 0 0 1.7579 0.1075 0.0462 C 0 0 0 0 0 0 2.8164 -0.9399 -0.1040 C 0 0 0 0 0 0 2.6825 -1.9887 -0.7338 O 0 0 0 0 0 0 4.1292 -0.6996 0.6343 C 0 0 0 0 0 0 -1.9963 0.5506 0.8641 C 0 0 0 0 0 0 -3.1232 0.7046 -0.1786 C 0 0 1 0 0 0 -3.0434 1.9608 -1.0591 C 0 0 0 0 0 0 -4.2015 2.1150 -1.8804 O 0 0 0 0 0 0 -4.7632 0.9798 -2.4335 C 0 0 0 0 0 0 -5.7613 1.1786 -3.4067 C 0 0 0 0 0 0 -6.3917 0.0728 -3.9932 C 0 0 0 0 0 0 -6.0867 -1.2276 -3.5802 C 0 0 0 0 0 0 -5.1258 -1.4607 -2.5620 C 0 0 0 0 0 0 -4.4048 -0.3426 -2.0415 C 0 0 0 0 0 0 -3.2226 -0.4706 -1.1465 C 0 0 0 0 0 0 -2.3181 -1.2959 -1.2908 O 0 0 0 0 0 0 -4.9742 -2.8572 -2.0046 C 0 0 0 0 0 0 -5.3215 -3.8133 -2.7404 O 0 0 0 0 0 0 -6.7743 -2.2449 -4.1868 O 0 0 0 0 0 0 -7.3414 0.1939 -4.9572 O 0 0 0 0 0 0 -2.2970 0.2769 2.0280 O 0 0 0 0 0 0 0.0310 -2.2523 -0.3012 H 0 0 0 0 0 0 0.7441 -2.1681 1.3117 H 0 0 0 0 0 0 -0.9489 -1.8375 1.0877 H 0 0 0 0 0 0 -0.8875 2.9538 0.4435 H 0 0 0 0 0 0 5.9242 2.3914 -0.4888 H 0 0 0 0 0 0 4.8246 7.3147 0.9070 H 0 0 0 0 0 0 7.1548 5.6279 0.3676 H 0 0 0 0 0 0 3.9868 0.0095 1.4495 H 0 0 0 0 0 0 4.5013 -1.6357 1.0484 H 0 0 0 0 0 0 4.8747 -0.2999 -0.0520 H 0 0 0 0 0 0 -2.9674 2.8531 -0.4381 H 0 0 0 0 0 0 -2.1614 1.9422 -1.7023 H 0 0 0 0 0 0 -6.0309 2.1781 -3.7114 H 0 0 0 0 0 0 -6.3824 -3.0416 -3.7831 H 0 0 0 0 0 0 -7.5633 -0.7222 -5.1094 H 0 0 0 0 0 0 -4.0571 0.7316 0.3818 H 0 0 0 0 0 0 1.6521 6.2013 1.6186 O 0 5 0 0 0 0 -4.6518 -3.0129 -0.8081 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 20 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 44 1 0 0 0 5 19 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 57 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 40 2 0 0 0 25 56 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 39 1 0 0 0 31 32 2 0 0 0 31 38 1 0 0 0 32 33 1 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 36 37 2 0 0 0 36 58 1 0 0 0 38 54 1 0 0 0 39 55 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC03930351 > 25_R_34_24_26_56 > 16.5795 > 0.000126312 > 1 > 25_R_34_24_26_56 $$$$ ZINC03930351 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -0.3762 -0.9297 -0.7178 C 0 0 0 0 0 0 0.1636 0.4801 -0.4408 C 0 0 0 0 0 0 -0.6859 1.4818 0.1223 C 0 0 0 0 0 0 -0.1439 2.7367 0.4751 C 0 0 0 0 0 0 1.2077 3.0374 0.2232 C 0 0 0 0 0 0 1.7701 4.3759 0.5422 C 0 0 0 0 0 0 1.0649 5.3864 0.5120 O 0 0 0 0 0 0 3.2554 4.3772 0.7171 C 0 0 0 0 0 0 3.9710 3.4035 -0.0288 C 0 0 0 0 0 0 5.3781 3.4174 -0.0652 C 0 0 0 0 0 0 6.0748 4.3988 0.6513 C 0 0 0 0 0 0 5.3911 5.3265 1.4430 C 0 0 0 0 0 0 3.9743 5.3027 1.5342 C 0 0 0 0 0 0 3.2951 6.1910 2.5463 C 0 0 0 0 0 0 3.8988 7.2367 2.8897 O 0 0 0 0 0 0 6.1553 6.2326 2.1286 O 0 0 0 0 0 0 7.4299 4.4892 0.6423 O 0 0 0 0 0 0 3.3243 2.4269 -0.7480 O 0 0 0 0 0 0 2.0380 2.0802 -0.3960 C 0 0 0 0 0 0 1.5336 0.7899 -0.7073 C 0 0 0 0 0 0 2.4472 -0.1942 -1.3677 C 0 0 0 0 0 0 2.1457 -0.8687 -2.3526 O 0 0 0 0 0 0 3.8146 -0.4084 -0.7271 C 0 0 0 0 0 0 -2.1553 1.2999 0.3496 C 0 0 0 0 0 0 -2.9790 0.7983 -0.7807 C 0 0 0 0 0 0 -2.6742 1.3110 -2.1781 C 0 0 0 0 0 0 -2.7247 0.2488 -3.1334 O 0 0 0 0 0 0 -3.8483 -0.5490 -3.0684 C 0 0 0 0 0 0 -4.2591 -1.1944 -4.2484 C 0 0 0 0 0 0 -5.4212 -1.9751 -4.2346 C 0 0 0 0 0 0 -6.2049 -2.0712 -3.0811 C 0 0 0 0 0 0 -5.8306 -1.4046 -1.8821 C 0 0 0 0 0 0 -4.5683 -0.7261 -1.8514 C 0 0 0 0 0 0 -3.9158 -0.1635 -0.6404 C 0 0 0 0 0 0 -4.0964 -0.8368 0.5095 O 0 0 0 0 0 0 -6.8144 -1.3869 -0.7307 C 0 0 0 0 0 0 -7.6631 -2.3134 -0.6826 O 0 0 0 0 0 0 -7.3476 -2.8214 -3.1813 O 0 0 0 0 0 0 -5.8734 -2.6390 -5.3303 O 0 0 0 0 0 0 -2.6621 1.5708 1.4393 O 0 0 0 0 0 0 0.3736 -1.6995 -0.5394 H 0 0 0 0 0 0 -1.2094 -1.1972 -0.0688 H 0 0 0 0 0 0 -0.7075 -1.0156 -1.7534 H 0 0 0 0 0 0 -0.7747 3.4933 0.9255 H 0 0 0 0 0 0 5.9177 2.6890 -0.6502 H 0 0 0 0 0 0 5.4883 6.7975 2.5610 H 0 0 0 0 0 0 7.5690 5.2272 1.2324 H 0 0 0 0 0 0 3.8047 -0.0886 0.3148 H 0 0 0 0 0 0 4.0841 -1.4630 -0.7645 H 0 0 0 0 0 0 4.5709 0.1648 -1.2620 H 0 0 0 0 0 0 -3.4094 2.0728 -2.4406 H 0 0 0 0 0 0 -1.6962 1.7854 -2.2503 H 0 0 0 0 0 0 -3.6874 -1.0861 -5.1567 H 0 0 0 0 0 0 -7.7040 -2.7882 -2.2731 H 0 0 0 0 0 0 -6.6752 -3.0266 -4.9851 H 0 0 0 0 0 0 -4.0104 -0.2170 1.2210 H 0 0 0 0 0 0 2.2519 5.7980 3.1060 O 0 5 0 0 0 0 -6.8533 -0.4159 0.0557 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 20 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 44 1 0 0 0 5 19 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 57 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 40 2 0 0 0 25 26 1 0 0 0 25 34 2 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 39 1 0 0 0 31 32 2 0 0 0 31 38 1 0 0 0 32 33 1 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 56 1 0 0 0 36 37 2 0 0 0 36 58 1 0 0 0 38 54 1 0 0 0 39 55 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC03930351 > 50.2077 > 9.02477e-05 > 1 $$$$ ZINC03930351 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -2.5020 -0.5372 1.8439 C 0 0 0 0 0 0 -2.5288 -2.0526 1.6347 C 0 0 0 0 0 0 -2.3118 -2.5919 0.3348 C 0 0 0 0 0 0 -2.3117 -3.9894 0.1538 C 0 0 0 0 0 0 -2.5378 -4.8605 1.2315 C 0 0 0 0 0 0 -2.5264 -6.3315 1.0381 C 0 0 0 0 0 0 -2.8707 -6.8446 -0.0293 O 0 0 0 0 0 0 -2.1995 -7.0924 2.2826 C 0 0 0 0 0 0 -2.5955 -6.4849 3.5040 C 0 0 0 0 0 0 -2.4842 -7.1830 4.7213 C 0 0 0 0 0 0 -1.9645 -8.4841 4.7226 C 0 0 0 0 0 0 -1.5041 -9.0719 3.5401 C 0 0 0 0 0 0 -1.5612 -8.3703 2.3070 C 0 0 0 0 0 0 -0.8708 -8.9595 1.1012 C 0 0 0 0 0 0 -0.7278 -10.2066 1.0729 O 0 0 0 0 0 0 -0.9840 -10.3347 3.6414 O 0 0 0 0 0 0 -1.8488 -9.2273 5.8537 O 0 0 0 0 0 0 -3.1026 -5.2071 3.5415 O 0 0 0 0 0 0 -2.7897 -4.3392 2.5168 C 0 0 0 0 0 0 -2.7589 -2.9351 2.7366 C 0 0 0 0 0 0 -2.9927 -2.4204 4.1228 C 0 0 0 0 0 0 -3.7133 -1.4683 4.4162 O 0 0 0 0 0 0 -2.2066 -3.0925 5.2445 C 0 0 0 0 0 0 -1.9712 -1.7880 -0.8596 C 0 0 0 0 0 0 -2.7578 -0.9197 -1.5546 C 0 0 0 0 0 0 -2.2721 -0.2018 -2.8112 C 0 0 0 0 0 0 -3.2699 -0.1291 -3.8237 O 0 0 0 0 0 0 -4.3919 0.5396 -3.4075 C 0 0 0 0 0 0 -5.0995 1.3231 -4.3389 C 0 0 0 0 0 0 -6.2011 2.0736 -3.9038 C 0 0 0 0 0 0 -6.5560 2.1028 -2.5508 C 0 0 0 0 0 0 -5.8334 1.3426 -1.5944 C 0 0 0 0 0 0 -4.8194 0.4538 -2.0585 C 0 0 0 0 0 0 -4.1821 -0.6140 -1.2189 C 0 0 0 0 0 0 -4.8432 -1.2952 -0.4336 O 0 0 0 0 0 0 -6.0739 1.5896 -0.1269 C 0 0 0 0 0 0 -7.1935 2.0521 0.2036 O 0 0 0 0 0 0 -7.6011 2.9155 -2.2014 O 0 0 0 0 0 0 -6.9401 2.8480 -4.7402 O 0 0 0 0 0 0 -0.6892 -1.9902 -1.2145 O 0 0 0 0 0 0 -3.5203 -0.1667 1.9768 H 0 0 0 0 0 0 -1.9236 -0.2640 2.7253 H 0 0 0 0 0 0 -2.0669 0.0078 1.0094 H 0 0 0 0 0 0 -2.1177 -4.4052 -0.8252 H 0 0 0 0 0 0 -2.8073 -6.7264 5.6439 H 0 0 0 0 0 0 -0.7772 -10.5581 2.7149 H 0 0 0 0 0 0 -1.4512 -10.0238 5.5082 H 0 0 0 0 0 0 -1.3202 -3.5880 4.8491 H 0 0 0 0 0 0 -1.8930 -2.3493 5.9763 H 0 0 0 0 0 0 -2.8306 -3.8326 5.7437 H 0 0 0 0 0 0 -1.9470 0.8050 -2.5422 H 0 0 0 0 0 0 -1.4093 -0.7037 -3.2466 H 0 0 0 0 0 0 -4.7942 1.3548 -5.3731 H 0 0 0 0 0 0 -7.6784 2.7645 -1.2408 H 0 0 0 0 0 0 -7.5632 3.2313 -4.1263 H 0 0 0 0 0 0 -0.5127 -1.4871 -1.9901 H 0 0 0 0 0 0 -0.3400 -8.2026 0.2628 O 0 5 0 0 0 0 -5.1128 1.4999 0.6661 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 20 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 44 1 0 0 0 5 19 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 57 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 34 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 39 1 0 0 0 31 32 2 0 0 0 31 38 1 0 0 0 32 33 1 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 36 37 2 0 0 0 36 58 1 0 0 0 38 54 1 0 0 0 39 55 1 0 0 0 40 56 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC03930351 > 13.0611 > 9.72787e-05 > 1 $$$$ ZINC03930543 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.9772 -0.0361 0.4190 C 0 0 0 0 0 0 -4.1507 1.1960 0.5537 N 0 3 0 0 0 0 -3.5838 1.5552 1.7122 C 0 0 0 0 0 0 -2.7246 2.5558 1.8307 N 0 0 0 0 0 0 -2.6813 3.3140 0.7576 C 0 0 0 0 0 0 -3.2804 3.1659 -0.3950 N 0 0 0 0 0 0 -4.0806 2.1117 -0.4216 C 0 0 0 0 0 0 -5.1781 2.0151 -1.8213 S 0 0 0 0 0 0 -6.4289 3.2064 -1.2412 C 0 0 0 0 0 0 -7.5415 2.5538 -0.4272 C 0 0 0 0 0 0 -7.5807 2.4592 0.9251 C 0 0 0 0 0 0 -8.6499 1.7606 1.4612 N 0 0 0 0 0 0 -9.1810 0.4480 1.1218 C 0 0 1 0 0 0 -8.5882 -0.3616 1.5520 H 0 0 0 0 0 0 -10.4104 0.7794 1.9744 C 0 0 1 0 0 0 -10.5303 0.1157 2.8317 H 0 0 0 0 0 0 -9.7051 2.1127 2.2640 C 0 0 0 0 0 0 -9.9598 3.1370 2.8592 O 0 0 0 0 0 0 -11.5918 0.9418 1.1407 N 0 0 0 0 0 0 -12.8474 0.9805 1.6006 C 0 0 0 0 0 0 -13.1127 0.7266 2.7774 O 0 0 0 0 0 0 -13.9053 1.3689 0.5444 C 0 0 0 0 0 0 -15.1122 0.9359 0.5020 N 0 0 0 0 0 0 -15.4289 -0.0367 1.4625 O 0 0 0 0 0 0 -16.8188 -0.2951 1.3856 C 0 0 0 0 0 0 -13.4626 2.3345 -0.5248 C 0 0 0 0 0 0 -14.2072 2.5056 -1.6758 C 0 0 0 0 0 0 -13.5268 3.6877 -2.7615 S 0 0 0 0 0 0 -12.2367 3.9303 -1.6036 C 0 0 0 0 0 0 -12.3321 3.1730 -0.5190 N 0 0 0 0 0 0 -11.2140 4.8256 -1.8105 N 0 0 0 0 0 0 -9.2225 0.3087 -0.7206 S 0 0 0 0 0 0 -8.6822 1.9730 -1.2638 C 0 0 0 0 0 0 -6.5069 2.8216 1.9927 C 0 0 0 0 0 0 -6.3480 1.9711 2.9030 O 0 0 0 0 0 0 -1.8245 4.3743 0.8314 N 0 0 0 0 0 0 -3.9178 0.9119 2.8703 N 0 0 0 0 0 0 -6.0183 0.2021 0.6376 H 0 0 0 0 0 0 -4.8907 -0.4259 -0.5962 H 0 0 0 0 0 0 -4.6195 -0.8089 1.1004 H 0 0 0 0 0 0 -5.9476 4.0147 -0.6942 H 0 0 0 0 0 0 -6.8733 3.6884 -2.1113 H 0 0 0 0 0 0 -11.4168 1.2430 0.1915 H 0 0 0 0 0 0 -17.0889 -1.0483 2.1258 H 0 0 0 0 0 0 -17.4015 0.6031 1.5968 H 0 0 0 0 0 0 -17.1005 -0.6756 0.4026 H 0 0 0 0 0 0 -15.1253 2.0019 -1.9406 H 0 0 0 0 0 0 -10.6911 5.1047 -0.9922 H 0 0 0 0 0 0 -11.3604 5.5550 -2.4916 H 0 0 0 0 0 0 -9.5261 2.6597 -1.2149 H 0 0 0 0 0 0 -8.3921 1.9024 -2.3123 H 0 0 0 0 0 0 -2.0013 5.0950 0.1500 H 0 0 0 0 0 0 -1.6276 4.6932 1.7656 H 0 0 0 0 0 0 -4.9439 0.9910 2.9547 H 0 0 0 0 0 0 -3.5463 1.3986 3.6655 H 0 0 0 0 0 0 -5.6364 3.6541 1.6650 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 33 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 36 52 1 0 0 0 36 53 1 0 0 0 37 54 1 0 0 0 37 55 1 0 0 0 M CHG 2 2 1 56 -1 M END > ZINC03930543 > 13_R_32_12_15_14 > 15_R_19_13_17_16 > -285.148 > 8.07766e-05 > 1 > 13_R_32_12_15_14 > 15_R_19_13_17_16 $$$$ ZINC03930609 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -6.5523 -3.7777 1.2122 C 0 0 0 0 0 0 -6.2817 -3.3441 -0.2443 C 0 0 1 0 0 0 -5.9091 -4.1916 -0.8209 H 0 0 0 0 0 0 -7.6218 -2.9314 -0.8855 C 0 0 0 0 0 0 -7.8276 -1.7129 -1.0839 O 0 0 0 0 0 0 -5.3290 -2.2758 -0.3044 O 0 0 0 0 0 0 -4.0975 -2.7001 0.2263 N 0 0 0 0 0 0 -3.2812 -1.7537 0.5049 C 0 0 0 0 0 0 -2.0273 -2.0996 1.2376 C 0 0 0 0 0 0 -2.0363 -3.0829 2.2059 C 0 0 0 0 0 0 -0.4638 -3.3600 2.9003 S 0 0 0 0 0 0 0.1713 -2.1389 1.8143 C 0 0 0 0 0 0 -0.7343 -1.5914 1.0154 N 0 0 0 0 0 0 1.5053 -1.8008 1.7903 N 0 0 0 0 0 0 -3.4425 -0.2577 0.2101 C 0 0 0 0 0 0 -2.9734 0.6248 0.9378 O 0 0 0 0 0 0 -4.1110 0.0196 -0.9183 N 0 0 0 0 0 0 -4.3325 1.3683 -1.4300 C 0 0 1 0 0 0 -5.0309 1.9506 -0.8286 H 0 0 0 0 0 0 -3.0377 2.1431 -1.7517 C 0 0 2 0 0 0 -2.9608 3.0746 -1.1895 H 0 0 0 0 0 0 -3.5386 2.3248 -3.1051 N 0 0 0 0 0 0 -4.5945 1.4545 -2.9417 C 0 0 0 0 0 0 -5.3655 0.9744 -3.7425 O 0 0 0 0 0 0 -2.9586 2.9555 -4.1998 C 0 0 0 0 0 0 -1.6103 3.1048 -4.2468 C 0 0 0 0 0 0 -0.6609 2.5380 -3.1870 C 0 0 0 0 0 0 -1.3854 1.3752 -1.9888 S 0 0 0 0 0 0 -0.9044 3.9834 -5.2817 C 0 0 0 0 0 0 -1.5306 5.3040 -5.4725 N 0 3 0 0 0 0 -2.0250 5.8230 -6.6797 C 0 0 0 0 0 0 -2.6450 7.0080 -6.4552 N 0 0 0 0 0 0 -2.5890 7.1028 -5.0884 N 0 0 0 0 0 0 -1.9055 6.1049 -4.4959 C 0 0 0 0 0 0 -1.8387 6.2297 -2.7396 S 0 0 0 0 0 0 -2.8096 7.7311 -2.9065 C 0 0 0 0 0 0 -3.1185 8.0305 -4.2754 C 0 0 0 0 0 0 -3.9935 3.6191 -5.1553 C 0 0 0 0 0 0 -4.5606 4.5931 -4.6138 O 0 0 0 0 0 0 -6.8510 -2.9191 1.8131 H 0 0 0 0 0 0 -7.3618 -4.5074 1.2536 H 0 0 0 0 0 0 -5.6785 -4.2352 1.6712 H 0 0 0 0 0 0 -2.8919 -3.6517 2.5389 H 0 0 0 0 0 0 1.8119 -1.2669 0.9918 H 0 0 0 0 0 0 2.1695 -2.4528 2.1743 H 0 0 0 0 0 0 -4.6225 -0.7490 -1.3475 H 0 0 0 0 0 0 0.1703 2.0320 -3.6782 H 0 0 0 0 0 0 -0.2425 3.3715 -2.6235 H 0 0 0 0 0 0 0.1360 4.1515 -5.0033 H 0 0 0 0 0 0 -0.9062 3.4583 -6.2380 H 0 0 0 0 0 0 -1.9974 5.2994 -7.6255 H 0 0 0 0 0 0 -3.1200 8.2916 -2.0334 H 0 0 0 0 0 0 -3.6962 8.8361 -4.7116 H 0 0 0 0 0 0 -8.4381 -3.8514 -1.1198 O 0 5 0 0 0 0 -3.6896 3.5244 -6.3650 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 54 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 28 1 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 2 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 34 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 33 37 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 52 1 0 0 0 37 53 1 0 0 0 38 39 2 0 0 0 38 55 1 0 0 0 M CHG 3 30 1 54 -1 55 -1 M END > ZINC03930609 > 2_S_6_4_1_3 > 18_R_17_20_23_19 > 20_R_28_22_18_21 > -5.20685 > 9.44854e-05 > 1 > 2_S_6_4_1_3 > 18_R_17_20_23_19 > 20_R_28_22_18_21 $$$$ ZINC03930611 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -7.1851 -2.4097 -8.6115 C 0 0 0 0 0 0 -6.6172 -1.9638 -7.2495 C 0 0 0 0 0 0 -7.3068 -0.6750 -6.7471 C 0 0 0 0 0 0 -5.1025 -1.6420 -7.3850 C 0 0 0 0 0 0 -4.7077 -1.0831 -8.4336 O 0 0 0 0 0 0 -6.7620 -3.0521 -6.3241 O 0 0 0 0 0 0 -8.0873 -3.2173 -5.8665 N 0 0 0 0 0 0 -8.1761 -3.6137 -4.6460 C 0 0 0 0 0 0 -9.5171 -4.0047 -4.1252 C 0 0 0 0 0 0 -10.3885 -4.7259 -4.9152 C 0 0 0 0 0 0 -11.9002 -5.0582 -4.1167 S 0 0 0 0 0 0 -11.3057 -4.1595 -2.7330 C 0 0 0 0 0 0 -10.0871 -3.6606 -2.8870 N 0 0 0 0 0 0 -12.0538 -3.9886 -1.5909 N 0 0 0 0 0 0 -7.0366 -3.7746 -3.6225 C 0 0 0 0 0 0 -7.0606 -4.6035 -2.7100 O 0 0 0 0 0 0 -6.0079 -2.9538 -3.8501 N 0 0 0 0 0 0 -4.6816 -2.9512 -3.2578 C 0 0 1 0 0 0 -4.0206 -3.7135 -3.6694 H 0 0 0 0 0 0 -4.0767 -1.5480 -3.3706 C 0 0 2 0 0 0 -3.1847 -1.5190 -3.9987 H 0 0 0 0 0 0 -3.8010 -1.5988 -1.9437 N 0 0 0 0 0 0 -4.5483 -2.7364 -1.7355 C 0 0 0 0 0 0 -4.8978 -3.2910 -0.7148 O 0 0 0 0 0 0 -3.1708 -0.6587 -1.1395 C 0 0 0 0 0 0 -3.1674 0.6392 -1.5393 C 0 0 0 0 0 0 -3.9491 1.1614 -2.7513 C 0 0 0 0 0 0 -5.0789 -0.0201 -3.5465 S 0 0 0 0 0 0 -2.2141 1.6720 -0.9448 C 0 0 0 0 0 0 -0.8195 1.1952 -0.9075 N 0 3 0 0 0 0 -0.0116 1.0834 0.2344 C 0 0 0 0 0 0 1.1589 0.4765 -0.0834 N 0 0 0 0 0 0 0.9607 0.1497 -1.4008 N 0 0 0 0 0 0 -0.2055 0.5935 -1.9076 C 0 0 0 0 0 0 -0.4554 0.1657 -3.5989 S 0 0 0 0 0 0 1.1405 -0.6523 -3.5290 C 0 0 0 0 0 0 1.7497 -0.5471 -2.2345 C 0 0 0 0 0 0 -2.2815 -1.2842 -0.0224 C 0 0 0 0 0 0 -1.3731 -2.0097 -0.4806 O 0 0 0 0 0 0 -8.2405 -2.6662 -8.5426 H 0 0 0 0 0 0 -7.0803 -1.6215 -9.3574 H 0 0 0 0 0 0 -6.6475 -3.2833 -8.9797 H 0 0 0 0 0 0 -6.9825 -0.4324 -5.7363 H 0 0 0 0 0 0 -7.0499 0.1725 -7.3835 H 0 0 0 0 0 0 -8.3919 -0.7614 -6.7449 H 0 0 0 0 0 0 -10.2072 -5.0797 -5.9188 H 0 0 0 0 0 0 -11.5273 -3.6868 -0.7844 H 0 0 0 0 0 0 -12.7717 -4.6697 -1.4056 H 0 0 0 0 0 0 -6.0594 -2.4429 -4.7316 H 0 0 0 0 0 0 -4.5252 2.0409 -2.4644 H 0 0 0 0 0 0 -3.2364 1.4792 -3.5119 H 0 0 0 0 0 0 -2.5327 1.9016 0.0731 H 0 0 0 0 0 0 -2.2354 2.6011 -1.5145 H 0 0 0 0 0 0 -0.3281 1.3526 1.2328 H 0 0 0 0 0 0 1.5331 -1.1709 -4.3953 H 0 0 0 0 0 0 2.6856 -0.9414 -1.8587 H 0 0 0 0 0 0 -4.3681 -1.9171 -6.4061 O 0 5 0 0 0 0 -2.2195 -0.6001 1.0240 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 2 0 0 0 4 57 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 28 1 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 2 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 34 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 37 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 55 1 0 0 0 37 56 1 0 0 0 38 39 2 0 0 0 38 58 1 0 0 0 M CHG 3 30 1 57 -1 58 -1 M END > ZINC03930611 > 18_R_17_20_23_19 > 20_R_28_22_18_21 > -21.5972 > 7.29033e-05 > 1 > 18_R_17_20_23_19 > 20_R_28_22_18_21 $$$$ ZINC03930708 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.0757 -10.0849 1.4877 C 0 0 0 0 0 0 -0.1366 -8.8660 1.4481 C 0 0 0 0 0 0 -0.2051 -7.3956 1.3827 C 0 0 0 0 0 0 1.0467 -6.7141 0.7883 C 0 0 1 0 0 0 1.8991 -6.9990 1.4066 H 0 0 0 0 0 0 1.3769 -7.1771 -0.6584 C 0 0 0 0 0 0 2.3841 -6.2937 -1.3814 C 0 0 0 0 0 0 3.7498 -6.3272 -1.0428 C 0 0 0 0 0 0 4.6590 -5.5187 -1.6099 N 0 0 0 0 0 0 4.2007 -4.6234 -2.5202 C 0 0 0 0 0 0 2.8061 -4.6044 -2.8600 C 0 0 0 0 0 0 1.9013 -5.4489 -2.3069 N 0 0 0 0 0 0 2.4591 -3.6271 -3.8191 C 0 0 0 0 0 0 3.3399 -2.8163 -4.4090 N 0 0 0 0 0 0 4.5890 -2.9406 -3.9855 C 0 0 0 0 0 0 5.0858 -3.7895 -3.0914 N 0 0 0 0 0 0 5.4616 -2.1055 -4.5328 N 0 0 0 0 0 0 1.1855 -3.4987 -4.2115 N 0 0 0 0 0 0 0.9411 -5.1982 0.8936 C 0 0 0 0 0 0 1.8609 -4.4679 1.6775 C 0 0 0 0 0 0 1.8389 -3.0590 1.6664 C 0 0 0 0 0 0 0.8968 -2.3641 0.8784 C 0 0 0 0 0 0 -0.0424 -3.1003 0.1207 C 0 0 0 0 0 0 -0.0299 -4.5057 0.1401 C 0 0 0 0 0 0 0.9669 -0.8677 0.7572 C 0 0 0 0 0 0 2.0366 -0.2740 0.9103 O 0 0 0 0 0 0 -0.1913 -0.2734 0.4779 N 0 0 0 0 0 0 -0.4428 1.0971 0.0755 C 0 0 1 0 0 0 0.3985 1.7368 0.3451 H 0 0 0 0 0 0 -0.6783 1.1441 -1.4583 C 0 0 0 0 0 0 0.5435 0.7475 -2.3281 C 0 0 0 0 0 0 0.1590 0.3026 -3.7383 C 0 0 0 0 0 0 -0.1386 1.1940 -4.5629 O 0 0 0 0 0 0 -1.6651 1.5379 0.8974 C 0 0 0 0 0 0 -2.5140 0.6512 1.1674 O 0 0 0 0 0 0 -0.0309 -11.1502 1.5200 H 0 0 0 0 0 0 -0.3733 -7.0354 2.3983 H 0 0 0 0 0 0 -1.0936 -7.1311 0.8084 H 0 0 0 0 0 0 1.7347 -8.2063 -0.6642 H 0 0 0 0 0 0 0.4595 -7.1753 -1.2491 H 0 0 0 0 0 0 4.1208 -7.0013 -0.2864 H 0 0 0 0 0 0 6.2674 -1.9132 -3.9650 H 0 0 0 0 0 0 5.0061 -1.3063 -4.9488 H 0 0 0 0 0 0 0.5572 -3.9177 -3.5467 H 0 0 0 0 0 0 0.9048 -2.5046 -4.3228 H 0 0 0 0 0 0 2.6172 -4.9745 2.2571 H 0 0 0 0 0 0 2.5716 -2.4989 2.2297 H 0 0 0 0 0 0 -0.7461 -2.5882 -0.5228 H 0 0 0 0 0 0 -0.7283 -5.0412 -0.4855 H 0 0 0 0 0 0 -1.0683 -0.7570 0.6208 H 0 0 0 0 0 0 -1.5232 0.4981 -1.7031 H 0 0 0 0 0 0 -0.9936 2.1486 -1.7417 H 0 0 0 0 0 0 1.2435 1.5788 -2.3945 H 0 0 0 0 0 0 1.0937 -0.0780 -1.8832 H 0 0 0 0 0 0 0.1953 -0.9256 -3.9844 O 0 5 0 0 0 0 -1.7161 2.7235 1.2905 O 0 5 0 0 0 0 1 2 3 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 34 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC03930708 > 4_S_19_6_3_5 > 28_S_27_34_30_29 > -59.4955 > 0.000106826 > 1 > 4_S_19_6_3_5 > 28_S_27_34_30_29 $$$$ ZINC03930708 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.4074 -10.1934 1.6228 C 0 0 0 0 0 0 -0.3899 -8.9796 1.4913 C 0 0 0 0 0 0 -0.3644 -7.5166 1.3186 C 0 0 0 0 0 0 0.9590 -6.9627 0.7463 C 0 0 1 0 0 0 1.7524 -7.2642 1.4320 H 0 0 0 0 0 0 1.3362 -7.5571 -0.6528 C 0 0 0 0 0 0 2.2534 -6.6479 -1.4614 C 0 0 0 0 0 0 3.6168 -6.5214 -1.1267 C 0 0 0 0 0 0 4.3596 -5.4707 -1.5166 N 0 0 0 0 0 0 3.7222 -4.4969 -2.2063 C 0 0 0 0 0 0 2.3676 -4.7011 -2.6345 C 0 0 0 0 0 0 1.6480 -5.7982 -2.3081 N 0 0 0 0 0 0 1.8130 -3.6207 -3.3492 C 0 0 0 0 0 0 2.4553 -2.4909 -3.5992 N 0 3 0 0 0 0 3.6639 -2.3812 -3.0597 C 0 0 0 0 0 0 4.2367 -1.1813 -3.1224 N 0 0 0 0 0 0 0.5415 -3.6632 -3.7781 N 0 0 0 0 0 0 0.9907 -5.4310 0.7474 C 0 0 0 0 0 0 2.1368 -4.7579 1.2273 C 0 0 0 0 0 0 2.3189 -3.3872 0.9628 C 0 0 0 0 0 0 1.3444 -2.6625 0.2465 C 0 0 0 0 0 0 0.1466 -3.3092 -0.1328 C 0 0 0 0 0 0 -0.0319 -4.6839 0.1199 C 0 0 0 0 0 0 1.6375 -1.2608 -0.2049 C 0 0 0 0 0 0 2.7872 -0.9498 -0.5336 O 0 0 0 0 0 0 0.5916 -0.4433 -0.2388 N 0 0 0 0 0 0 0.5861 0.9942 -0.4276 C 0 0 1 0 0 0 1.5884 1.4153 -0.5200 H 0 0 0 0 0 0 -0.3154 1.3574 -1.6385 C 0 0 0 0 0 0 0.4163 1.5629 -2.9849 C 0 0 0 0 0 0 1.0564 0.3084 -3.5613 C 0 0 0 0 0 0 0.3621 -0.7156 -3.7485 O 0 0 0 0 0 0 -0.0533 1.4909 0.8802 C 0 0 0 0 0 0 -0.9384 0.7571 1.3883 O 0 0 0 0 0 0 -0.4327 -11.2533 1.7440 H 0 0 0 0 0 0 -0.5584 -7.0741 2.2966 H 0 0 0 0 0 0 -1.2076 -7.2505 0.6814 H 0 0 0 0 0 0 1.7791 -8.5478 -0.5502 H 0 0 0 0 0 0 0.4256 -7.6930 -1.2383 H 0 0 0 0 0 0 4.0867 -7.1985 -0.4291 H 0 0 0 0 0 0 4.5765 -0.9033 -2.2164 H 0 0 0 0 0 0 3.5147 -0.4819 -3.4204 H 0 0 0 0 0 0 -0.0356 -4.3107 -3.2633 H 0 0 0 0 0 0 0.1394 -2.7196 -3.8597 H 0 0 0 0 0 0 2.9310 -5.3015 1.7173 H 0 0 0 0 0 0 3.2336 -2.8955 1.2640 H 0 0 0 0 0 0 -0.6090 -2.7656 -0.6847 H 0 0 0 0 0 0 -0.9162 -5.1715 -0.2616 H 0 0 0 0 0 0 -0.2327 -0.6926 0.3012 H 0 0 0 0 0 0 -1.1115 0.6207 -1.7540 H 0 0 0 0 0 0 -0.8295 2.2941 -1.4182 H 0 0 0 0 0 0 -0.2896 1.9345 -3.7262 H 0 0 0 0 0 0 1.1799 2.3324 -2.8726 H 0 0 0 0 0 0 2.2844 0.3322 -3.8124 O 0 5 0 0 0 0 0.3662 2.5626 1.3619 O 0 5 0 0 0 0 4.3662 -3.3415 -2.4414 N 0 0 0 0 0 0 1.9729 -1.6880 -4.0215 H 0 0 0 0 0 0 1 2 3 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 56 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 57 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 56 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 33 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 M CHG 3 14 1 54 -1 55 -1 M END > ZINC03930708 > 4_S_18_6_3_5 > 27_S_26_33_29_28 > -173.244 > 0.000111568 > 1 > 4_S_18_6_3_5 > 27_S_26_33_29_28 $$$$ ZINC03930708 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.6256 -10.1611 1.3631 C 0 0 0 0 0 0 -0.5679 -8.9506 1.2144 C 0 0 0 0 0 0 -0.4933 -7.4917 1.0209 C 0 0 0 0 0 0 0.9255 -6.9555 0.7306 C 0 0 1 0 0 0 1.5499 -7.2446 1.5775 H 0 0 0 0 0 0 1.5925 -7.5934 -0.5394 C 0 0 0 0 0 0 2.4894 -6.6320 -1.3103 C 0 0 0 0 0 0 3.6724 -6.1411 -0.7213 C 0 0 0 0 0 0 4.2294 -4.9766 -1.0950 N 0 0 0 0 0 0 3.5926 -4.2815 -2.0681 C 0 0 0 0 0 0 2.5118 -4.8952 -2.7820 C 0 0 0 0 0 0 1.9638 -6.0777 -2.4171 N 0 0 0 0 0 0 2.0352 -4.1293 -3.8618 C 0 0 0 0 0 0 2.4855 -2.9221 -4.1768 N 0 0 0 0 0 0 3.3318 -2.3854 -3.2907 C 0 0 0 0 0 0 3.6136 -1.0930 -3.4212 N 0 0 0 0 0 0 1.0611 -4.5949 -4.6494 N 0 0 0 0 0 0 0.9610 -5.4224 0.7167 C 0 0 0 0 0 0 1.9330 -4.7355 1.4814 C 0 0 0 0 0 0 2.1779 -3.3659 1.2577 C 0 0 0 0 0 0 1.4185 -2.6582 0.3058 C 0 0 0 0 0 0 0.3687 -3.3131 -0.3719 C 0 0 0 0 0 0 0.1393 -4.6880 -0.1681 C 0 0 0 0 0 0 1.7696 -1.2476 -0.0537 C 0 0 0 0 0 0 2.9042 -0.9741 -0.4678 O 0 0 0 0 0 0 0.7615 -0.3935 0.0559 N 0 0 0 0 0 0 0.7435 1.0264 -0.2295 C 0 0 1 0 0 0 1.7126 1.4060 -0.5558 H 0 0 0 0 0 0 -0.3732 1.3002 -1.2749 C 0 0 0 0 0 0 0.0812 1.4253 -2.7496 C 0 0 0 0 0 0 0.7800 0.2098 -3.3523 C 0 0 0 0 0 0 1.6845 0.4236 -4.1909 O 0 0 0 0 0 0 0.3836 1.6482 1.1287 C 0 0 0 0 0 0 -0.4872 1.0513 1.8087 O 0 0 0 0 0 0 -0.6880 -11.2180 1.4969 H 0 0 0 0 0 0 -0.8861 -7.0276 1.9266 H 0 0 0 0 0 0 -1.1796 -7.2329 0.2144 H 0 0 0 0 0 0 2.1471 -8.4934 -0.2735 H 0 0 0 0 0 0 0.8106 -7.9193 -1.2272 H 0 0 0 0 0 0 4.0729 -6.5864 0.1775 H 0 0 0 0 0 0 3.6376 -0.6376 -2.5180 H 0 0 0 0 0 0 2.8300 -0.5987 -3.9081 H 0 0 0 0 0 0 0.5173 -5.3182 -4.2023 H 0 0 0 0 0 0 0.5073 -3.8439 -5.0407 H 0 0 0 0 0 0 2.5634 -5.2677 2.1782 H 0 0 0 0 0 0 2.9702 -2.8577 1.7893 H 0 0 0 0 0 0 -0.2126 -2.7656 -1.1051 H 0 0 0 0 0 0 -0.6100 -5.1843 -0.7667 H 0 0 0 0 0 0 -0.0410 -0.6491 0.6160 H 0 0 0 0 0 0 -1.1582 0.5473 -1.1966 H 0 0 0 0 0 0 -0.8636 2.2408 -1.0199 H 0 0 0 0 0 0 -0.7822 1.6446 -3.3758 H 0 0 0 0 0 0 0.7510 2.2800 -2.8416 H 0 0 0 0 0 0 0.5131 -0.9444 -2.9573 O 0 5 0 0 0 0 1.0037 2.6728 1.4813 O 0 5 0 0 0 0 3.9875 -3.0298 -2.3196 N 0 3 0 0 0 0 4.6764 -2.5747 -1.7316 H 0 0 0 0 0 0 1 2 3 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 56 1 0 0 0 11 12 1 0 0 0 11 13 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 15 56 2 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 33 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 56 57 1 0 0 0 M CHG 3 54 -1 55 -1 56 1 M END > ZINC03930708 > 4_S_18_6_3_5 > 27_S_26_33_29_28 > -169.339 > 0.000111748 > 1 > 4_S_18_6_3_5 > 27_S_26_33_29_28 $$$$ ZINC03930992 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 3.1705 -0.4322 0.7815 C 0 0 0 0 0 0 3.7979 0.7766 1.1690 O 0 0 0 0 0 0 2.8790 1.8218 0.9924 N 0 0 0 0 0 0 3.3256 2.9880 1.2807 C 0 0 0 0 0 0 2.3739 4.1461 1.1593 C 0 0 0 0 0 0 1.4139 4.1555 0.1679 C 0 0 0 0 0 0 0.4075 5.5776 0.2079 S 0 0 0 0 0 0 1.3119 6.1137 1.6083 C 0 0 0 0 0 0 2.2699 5.2794 1.9906 N 0 0 0 0 0 0 1.0539 7.3060 2.2434 N 0 0 0 0 0 0 4.7786 3.3341 1.6763 C 0 0 0 0 0 0 5.7664 2.7208 1.2671 O 0 0 0 0 0 0 4.9024 4.4052 2.4661 N 0 0 0 0 0 0 6.1635 5.0455 2.8072 C 0 0 1 0 0 0 6.9551 4.3670 3.1281 H 0 0 0 0 0 0 6.6162 6.0522 1.7366 C 0 0 2 0 0 0 7.6673 5.9180 1.4736 H 0 0 0 0 0 0 6.4202 7.1084 2.7227 N 0 0 0 0 0 0 5.9532 6.2691 3.7025 C 0 0 0 0 0 0 5.4273 6.4902 4.7717 O 0 0 0 0 0 0 6.3750 8.4817 2.5542 C 0 0 0 0 0 0 5.5509 8.9448 1.5872 C 0 0 0 0 0 0 4.6726 7.9600 0.8172 C 0 0 0 0 0 0 5.6239 6.5124 0.2328 S 0 0 0 0 0 0 5.4189 10.4172 1.1984 C 0 0 0 0 0 0 6.7032 10.9976 0.7215 N 0 3 0 0 0 0 7.4864 10.2829 -0.1506 C 0 0 0 0 0 0 8.6866 10.8150 -0.6838 C 0 0 0 0 0 0 9.0212 12.1165 -0.2856 C 0 0 0 0 0 0 8.2074 12.8351 0.5913 C 0 0 0 0 0 0 7.0229 12.2728 1.0895 C 0 0 0 0 0 0 8.7672 14.0369 0.8027 N 0 0 0 0 0 0 9.9567 14.0727 0.0938 C 0 0 0 0 0 0 10.8494 15.0935 0.1241 C 0 0 0 0 0 0 12.1037 15.1572 -0.5967 N 0 3 0 0 0 0 12.4564 14.2101 -1.2971 O 0 0 0 0 0 0 12.7736 16.1773 -0.4780 O 0 5 0 0 0 0 10.0643 12.8840 -0.6050 N 0 0 0 0 0 0 7.4025 9.2663 3.4262 C 0 0 0 0 0 0 8.3434 8.6045 3.8969 O 0 0 0 0 0 0 2.2901 -0.6381 1.3924 H 0 0 0 0 0 0 2.8740 -0.4079 -0.2682 H 0 0 0 0 0 0 3.8678 -1.2601 0.9114 H 0 0 0 0 0 0 1.2512 3.4000 -0.5870 H 0 0 0 0 0 0 0.1357 7.7027 2.1094 H 0 0 0 0 0 0 1.4098 7.3906 3.1854 H 0 0 0 0 0 0 4.0575 4.8978 2.7358 H 0 0 0 0 0 0 3.8735 7.6215 1.4774 H 0 0 0 0 0 0 4.1935 8.4238 -0.0444 H 0 0 0 0 0 0 4.6917 10.5679 0.4017 H 0 0 0 0 0 0 5.0809 10.9819 2.0683 H 0 0 0 0 0 0 7.1461 9.2879 -0.3972 H 0 0 0 0 0 0 9.3167 10.2437 -1.3509 H 0 0 0 0 0 0 6.3635 12.7647 1.7869 H 0 0 0 0 0 0 8.5510 14.6432 1.5857 H 0 0 0 0 0 0 10.6907 15.9887 0.7090 H 0 0 0 0 0 0 10.8978 12.6038 -1.1166 H 0 0 0 0 0 0 7.2979 10.5092 3.3342 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 19 1 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 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 38 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 38 57 1 0 0 0 39 40 2 0 0 0 39 58 1 0 0 0 M CHG 4 26 1 35 1 37 -1 58 -1 M END > ZINC03930992 > 14_R_13_16_19_15 > 16_R_24_18_14_17 > 8.0943 > 6.96465e-05 > 1 > 14_R_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC03930994 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 7.5937 -4.1581 -2.6231 C 0 0 0 0 0 0 6.5636 -3.4262 -1.9839 O 0 0 0 0 0 0 6.3643 -2.2378 -2.7050 N 0 0 0 0 0 0 5.5177 -1.4323 -2.1817 C 0 0 0 0 0 0 5.1939 -0.1695 -2.9081 C 0 0 0 0 0 0 6.1514 0.7467 -3.1828 N 0 0 0 0 0 0 5.6322 1.7725 -3.8341 C 0 0 0 0 0 0 3.9340 1.6054 -4.1339 S 0 0 0 0 0 0 3.9457 0.1019 -3.3636 N 0 0 0 0 0 0 6.3962 2.8042 -4.1965 N 0 0 0 0 0 0 4.8243 -1.5940 -0.8172 C 0 0 0 0 0 0 5.3746 -2.0771 0.1755 O 0 0 0 0 0 0 3.5739 -1.1158 -0.7555 N 0 0 0 0 0 0 2.8242 -0.9739 0.4841 C 0 0 1 0 0 0 2.7946 -1.8673 1.1097 H 0 0 0 0 0 0 3.1979 0.3010 1.2566 C 0 0 2 0 0 0 3.4766 0.1034 2.2931 H 0 0 0 0 0 0 1.8202 0.7434 1.0998 N 0 0 0 0 0 0 1.4718 -0.2958 0.2664 C 0 0 0 0 0 0 0.5008 -0.4939 -0.4301 O 0 0 0 0 0 0 1.2062 1.9396 1.4485 C 0 0 0 0 0 0 1.9574 3.0586 1.6098 C 0 0 0 0 0 0 3.4725 3.0939 1.3744 C 0 0 0 0 0 0 4.2022 1.6525 0.5307 S 0 0 0 0 0 0 1.3955 4.3910 2.1264 C 0 0 0 0 0 0 0.5807 4.2836 3.3725 N 0 3 0 0 0 0 -0.5015 5.1134 3.5156 C 0 0 0 0 0 0 -1.2918 5.1151 4.6920 C 0 0 0 0 0 0 -0.8986 4.2315 5.7063 C 0 0 0 0 0 0 0.2112 3.4005 5.5498 C 0 0 0 0 0 0 0.9741 3.4409 4.3735 C 0 0 0 0 0 0 0.3491 2.6566 6.6588 N 0 0 0 0 0 0 -0.7023 2.9772 7.5022 C 0 0 0 0 0 0 -0.9704 2.3564 8.6780 C 0 0 0 0 0 0 -2.0672 2.6554 9.5751 N 0 3 0 0 0 0 -2.8863 3.5219 9.2742 O 0 0 0 0 0 0 -2.1321 2.0200 10.6218 O 0 5 0 0 0 0 -1.4260 3.9950 6.9079 N 0 0 0 0 0 0 -0.3018 1.7785 1.8055 C 0 0 0 0 0 0 -0.9495 2.8356 1.6492 O 0 0 0 0 0 0 7.7696 -5.0874 -2.0810 H 0 0 0 0 0 0 7.3232 -4.4148 -3.6486 H 0 0 0 0 0 0 8.5297 -3.5972 -2.6360 H 0 0 0 0 0 0 6.0585 3.4606 -4.8841 H 0 0 0 0 0 0 7.3982 2.7003 -4.1335 H 0 0 0 0 0 0 3.1421 -0.7289 -1.5854 H 0 0 0 0 0 0 3.7300 3.9761 0.7871 H 0 0 0 0 0 0 3.9683 3.1977 2.3398 H 0 0 0 0 0 0 2.1950 5.0978 2.3469 H 0 0 0 0 0 0 0.7736 4.8257 1.3427 H 0 0 0 0 0 0 -0.7385 5.7317 2.6630 H 0 0 0 0 0 0 -2.1659 5.7421 4.7910 H 0 0 0 0 0 0 1.8364 2.8187 4.1954 H 0 0 0 0 0 0 0.8137 1.7554 6.6729 H 0 0 0 0 0 0 -0.3573 1.5552 9.0664 H 0 0 0 0 0 0 -2.3282 4.3153 7.2513 H 0 0 0 0 0 0 -0.4936 0.8989 2.6633 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 2 0 0 0 5 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 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 19 1 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 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 38 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 38 56 1 0 0 0 39 40 2 0 0 0 39 57 1 0 0 0 M CHG 4 26 1 35 1 37 -1 57 -1 M END > ZINC03930994 > 14_R_13_16_19_15 > 16_R_24_18_14_17 > 33.3426 > 9.07605e-05 > 1 > 14_R_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC03930998 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 10.2947 2.9327 4.8495 C 0 0 0 0 0 0 9.3062 2.5649 3.9050 O 0 0 0 0 0 0 8.2869 1.8813 4.5831 N 0 0 0 0 0 0 7.2855 1.5430 3.8589 C 0 0 0 0 0 0 6.1944 0.7656 4.5276 C 0 0 0 0 0 0 5.7070 1.1615 5.7550 C 0 0 0 0 0 0 4.4742 0.0936 6.3680 S 0 0 0 0 0 0 4.6860 -0.8894 4.9331 C 0 0 0 0 0 0 5.5953 -0.4283 4.0832 N 0 0 0 0 0 0 3.9716 -2.0452 4.7173 N 0 0 0 0 0 0 7.0473 1.9081 2.3755 C 0 0 0 0 0 0 7.5651 2.8750 1.8152 O 0 0 0 0 0 0 6.1868 1.1121 1.7282 N 0 0 0 0 0 0 5.6512 1.4002 0.4030 C 0 0 1 0 0 0 6.3674 1.8164 -0.3074 H 0 0 0 0 0 0 4.8673 0.2099 -0.1629 C 0 0 2 0 0 0 5.1408 -0.0042 -1.1981 H 0 0 0 0 0 0 3.6608 1.0211 -0.0676 N 0 0 0 0 0 0 4.2947 2.1183 0.4592 C 0 0 0 0 0 0 3.8575 3.1488 0.9226 O 0 0 0 0 0 0 2.3312 0.6468 -0.1553 C 0 0 0 0 0 0 1.9451 -0.3987 0.6112 C 0 0 0 0 0 0 2.9489 -1.0220 1.5797 C 0 0 0 0 0 0 4.5529 -1.3642 0.7681 S 0 0 0 0 0 0 0.5505 -1.0281 0.5809 C 0 0 0 0 0 0 0.1279 -1.4566 -0.7814 N 0 3 0 0 0 0 -1.1965 -1.3431 -1.1201 C 0 0 0 0 0 0 -1.6857 -1.7597 -2.3843 C 0 0 0 0 0 0 -0.7425 -2.3121 -3.2648 C 0 0 0 0 0 0 0.5917 -2.4388 -2.9009 C 0 0 0 0 0 0 1.0359 -2.0218 -1.6352 C 0 0 0 0 0 0 1.2383 -3.0062 -3.9285 N 0 0 0 0 0 0 2.2430 -3.0957 -3.9940 H 0 0 0 0 0 0 0.3621 -3.2553 -4.9683 C 0 0 0 0 0 0 0.7036 -3.7928 -6.0890 N 0 0 0 0 0 0 -0.2741 -3.9724 -6.9690 C 0 0 0 0 0 0 -1.1741 -4.1097 -7.6805 N 0 0 0 0 0 0 -0.8695 -2.8062 -4.4973 N 0 0 0 0 0 0 -1.7262 -2.7725 -5.0370 H 0 0 0 0 0 0 1.5367 1.3850 -1.2727 C 0 0 0 0 0 0 2.2137 1.7404 -2.2521 O 0 0 0 0 0 0 9.8865 3.5945 5.6150 H 0 0 0 0 0 0 10.7284 2.0569 5.3347 H 0 0 0 0 0 0 11.0989 3.4665 4.3428 H 0 0 0 0 0 0 6.0112 2.0250 6.3289 H 0 0 0 0 0 0 3.5742 -2.4717 5.5415 H 0 0 0 0 0 0 4.4133 -2.6990 4.0877 H 0 0 0 0 0 0 5.7832 0.3279 2.2291 H 0 0 0 0 0 0 2.5791 -1.9498 2.0151 H 0 0 0 0 0 0 3.1065 -0.3291 2.4078 H 0 0 0 0 0 0 0.4853 -1.9096 1.2173 H 0 0 0 0 0 0 -0.1660 -0.2928 0.9496 H 0 0 0 0 0 0 -1.8318 -0.8728 -0.3843 H 0 0 0 0 0 0 -2.7240 -1.6317 -2.6573 H 0 0 0 0 0 0 2.0592 -2.0982 -1.3010 H 0 0 0 0 0 0 0.3035 1.1849 -1.2202 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 19 1 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 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 38 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 2 0 0 0 34 38 1 0 0 0 35 36 1 0 0 0 36 37 3 0 0 0 38 39 1 0 0 0 40 41 2 0 0 0 40 56 1 0 0 0 M CHG 2 26 1 56 -1 M END > ZINC03930998 > 14_R_13_16_19_15 > 16_R_24_18_14_17 > -55.6705 > 8.38361e-05 > 1 > 14_R_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC03931005 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 1.5194 1.0009 1.0947 C 0 0 0 0 0 0 2.6705 0.2455 0.7513 C 0 0 0 0 0 0 3.0209 0.0082 -0.5547 N 0 3 0 0 0 0 2.2484 0.4535 -1.5932 C 0 0 0 0 0 0 1.1018 1.2051 -1.2868 C 0 0 0 0 0 0 0.7499 1.4683 0.0185 C 0 0 0 0 0 0 -0.4203 2.2259 -0.0336 N 0 0 0 0 0 0 -0.9048 2.6090 0.7622 H 0 0 0 0 0 0 -0.7779 2.4298 -1.3131 C 0 0 0 0 0 0 -1.7640 3.0452 -1.6933 O 0 0 0 0 0 0 0.1282 1.8127 -2.0903 N 0 0 0 0 0 0 0.1408 1.8468 -3.0991 H 0 0 0 0 0 0 4.2036 -0.8482 -0.8469 C 0 0 0 0 0 0 5.1065 -0.2250 -1.9094 C 0 0 0 0 0 0 5.5646 1.0480 -1.8147 C 0 0 0 0 0 0 6.1518 1.6389 -2.9264 N 0 0 0 0 0 0 6.0259 1.2836 -4.3331 C 0 0 1 0 0 0 5.0258 1.4429 -4.7412 H 0 0 0 0 0 0 6.9842 2.4326 -4.6713 C 0 0 1 0 0 0 6.4525 3.2565 -5.1467 H 0 0 0 0 0 0 7.1317 2.5842 -3.1414 C 0 0 0 0 0 0 7.7844 3.2563 -2.3705 O 0 0 0 0 0 0 8.0916 1.9378 -5.4883 N 0 0 0 0 0 0 9.3075 1.4701 -5.1787 C 0 0 0 0 0 0 9.8356 1.6230 -4.0752 O 0 0 0 0 0 0 9.9712 0.6552 -6.3087 C 0 0 0 0 0 0 9.5209 0.3518 -7.4777 N 0 0 0 0 0 0 8.2929 0.9438 -7.8352 O 0 0 0 0 0 0 7.3359 -0.0732 -8.1455 C 0 0 0 0 0 0 5.8993 0.4470 -7.9811 C 0 0 0 0 0 0 5.7401 1.5215 -7.3548 O 0 0 0 0 0 0 11.3010 0.1214 -5.9169 C 0 0 0 0 0 0 11.4957 -1.2015 -5.6948 N 0 0 0 0 0 0 12.7547 -1.4268 -5.3674 C 0 0 0 0 0 0 13.7317 0.0039 -5.3654 S 0 0 0 0 0 0 12.3915 0.9214 -5.8260 N 0 0 0 0 0 0 13.1697 -2.6625 -5.0797 N 0 0 0 0 0 0 6.4844 -0.4935 -4.3762 S 0 0 0 0 0 0 5.3105 -1.1158 -3.1404 C 0 0 0 0 0 0 5.2610 2.0262 -0.6446 C 0 0 0 0 0 0 4.3774 2.8427 -0.9672 O 0 0 0 0 0 0 1.2796 1.2299 2.1230 H 0 0 0 0 0 0 3.3604 -0.1245 1.4952 H 0 0 0 0 0 0 2.5809 0.2291 -2.5952 H 0 0 0 0 0 0 4.7731 -1.0038 0.0697 H 0 0 0 0 0 0 3.8170 -1.8145 -1.1692 H 0 0 0 0 0 0 7.7907 1.6929 -6.4375 H 0 0 0 0 0 0 7.4807 -0.4304 -9.1646 H 0 0 0 0 0 0 7.4300 -0.9296 -7.4761 H 0 0 0 0 0 0 14.0177 -2.7723 -4.5465 H 0 0 0 0 0 0 12.4498 -3.3488 -4.9105 H 0 0 0 0 0 0 5.6519 -2.1033 -2.8297 H 0 0 0 0 0 0 4.3521 -1.2477 -3.6427 H 0 0 0 0 0 0 4.9754 -0.2661 -8.4287 O 0 5 0 0 0 0 5.3409 1.4585 0.4667 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 2 3 2 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 39 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 32 36 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 37 1 0 0 0 35 36 1 0 0 0 37 50 1 0 0 0 37 51 1 0 0 0 38 39 1 0 0 0 39 52 1 0 0 0 39 53 1 0 0 0 40 41 2 0 0 0 40 55 1 0 0 0 M CHG 3 3 1 54 -1 55 -1 M END > ZINC03931005 > 17_R_38_16_19_18 > 19_R_23_17_21_20 > -22.4439 > 6.81842e-05 > 1 > 17_R_38_16_19_18 > 19_R_23_17_21_20 $$$$ ZINC03931250 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 6.5528 9.1575 -2.2609 C 0 0 0 0 0 0 6.2774 8.7850 -3.5919 C 0 0 0 0 0 0 5.2024 7.9193 -3.8584 C 0 0 0 0 0 0 4.4092 7.4185 -2.8148 C 0 0 0 0 0 0 4.6768 7.7966 -1.4850 C 0 0 0 0 0 0 5.7520 8.6704 -1.2037 C 0 0 0 0 0 0 6.0408 9.1020 0.2299 C 0 0 0 0 0 0 6.7600 8.0354 1.0823 C 0 0 1 0 0 0 7.7105 7.7859 0.6090 H 0 0 0 0 0 0 7.0575 8.6004 2.4914 C 0 0 0 0 0 0 6.6797 7.9410 3.4907 O 0 0 0 0 0 0 5.9291 6.8812 1.1579 O 0 0 0 0 0 0 6.4554 5.6795 1.4331 C 0 0 0 0 0 0 7.6546 5.3905 1.4042 O 0 0 0 0 0 0 5.3612 4.6660 1.7959 C 0 0 2 0 0 0 4.4709 5.2702 1.9674 H 0 0 0 0 0 0 5.6719 4.0151 3.1442 C 0 0 0 0 0 0 6.0119 2.6428 3.2136 C 0 0 0 0 0 0 6.3224 2.0520 4.4572 C 0 0 0 0 0 0 6.2824 2.8154 5.6393 C 0 0 0 0 0 0 5.9143 4.1688 5.5692 C 0 0 0 0 0 0 5.6094 4.7733 4.3401 C 0 0 0 0 0 0 5.2065 6.0832 4.3861 O 0 0 0 0 0 0 5.8229 4.9514 6.6757 O 0 0 0 0 0 0 5.9860 1.8141 2.0077 C 0 0 0 0 0 0 5.5418 2.2472 0.8158 C 0 0 0 0 0 0 5.0624 3.6872 0.6098 C 0 0 1 0 0 0 5.6292 4.0442 -0.2528 H 0 0 0 0 0 0 3.5929 3.7516 0.1933 C 0 0 0 0 0 0 2.5562 3.6845 1.1529 C 0 0 0 0 0 0 1.2065 3.7535 0.7501 C 0 0 0 0 0 0 0.8993 3.8677 -0.6176 C 0 0 0 0 0 0 1.9220 3.9057 -1.5768 C 0 0 0 0 0 0 3.2673 3.8552 -1.1752 C 0 0 0 0 0 0 1.5849 3.9916 -2.8971 O 0 0 0 0 0 0 -0.3777 3.9357 -1.0771 O 0 0 0 0 0 0 5.5730 1.3149 -0.4474 C 0 0 0 0 0 0 5.4805 0.0856 -0.2278 O 0 0 0 0 0 0 3.3852 6.5704 -3.1327 O 0 0 0 0 0 0 4.8824 7.5281 -5.1192 O 0 0 0 0 0 0 7.3810 9.8189 -2.0512 H 0 0 0 0 0 0 6.8876 9.1564 -4.4007 H 0 0 0 0 0 0 4.0718 7.4172 -0.6736 H 0 0 0 0 0 0 5.1024 9.3745 0.7138 H 0 0 0 0 0 0 6.6377 10.0148 0.2107 H 0 0 0 0 0 0 6.5797 1.0047 4.5038 H 0 0 0 0 0 0 6.5143 2.3654 6.5916 H 0 0 0 0 0 0 5.8248 6.7454 3.9991 H 0 0 0 0 0 0 5.5858 5.7942 6.2938 H 0 0 0 0 0 0 6.3435 0.7972 2.0854 H 0 0 0 0 0 0 2.8008 3.5774 2.2004 H 0 0 0 0 0 0 0.4176 3.7089 1.4849 H 0 0 0 0 0 0 4.0653 3.8631 -1.9057 H 0 0 0 0 0 0 2.3426 3.7905 -3.4313 H 0 0 0 0 0 0 -0.2634 3.9696 -2.0204 H 0 0 0 0 0 0 2.9951 6.1790 -2.3611 H 0 0 0 0 0 0 4.1610 6.9244 -4.9766 H 0 0 0 0 0 0 7.6223 9.7148 2.5559 O 0 5 0 0 0 0 5.7112 1.8693 -1.5617 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 10 58 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 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 25 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 37 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 36 55 1 0 0 0 37 38 2 0 0 0 37 59 1 0 0 0 39 56 1 0 0 0 40 57 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC03931250 > 8_S_12_10_7_9 > 15_S_13_17_27_16 > 27_R_26_29_15_28 > -33.5981 > 9.53619e-05 > 1 > 8_S_12_10_7_9 > 15_S_13_17_27_16 > 27_R_26_29_15_28 $$$$ ZINC03931514 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.3557 -1.7043 -0.5924 C 0 0 0 0 0 0 0.8860 -0.3762 -0.6207 C 0 0 0 0 0 0 -0.3586 -0.0378 -0.0403 C 0 0 0 0 0 0 -1.1229 -1.0591 0.5703 C 0 0 0 0 0 0 -0.6548 -2.3878 0.5997 C 0 0 0 0 0 0 0.5908 -2.7169 0.0213 C 0 0 0 0 0 0 1.1077 -4.1478 0.0331 C 0 0 0 0 0 0 0.7553 -4.8664 1.2435 N 0 0 0 0 0 0 0.8008 -6.1914 1.3982 C 0 0 0 0 0 0 1.1597 -6.9559 0.5020 O 0 0 0 0 0 0 0.3751 -6.6116 2.7693 C 0 0 0 0 0 0 0.3394 -7.8841 3.3163 C 0 0 0 0 0 0 -0.1170 -7.7490 4.6277 N 0 0 0 0 0 0 -0.3304 -6.4356 4.7927 C 0 0 0 0 0 0 -0.0620 -5.6864 3.7259 N 0 0 0 0 0 0 -0.3578 -8.8374 5.6244 C 0 0 1 0 0 0 -1.1228 -9.4827 5.1917 H 0 0 0 0 0 0 0.9466 -9.5570 5.9648 C 0 0 1 0 0 0 1.8017 -8.8886 5.8540 H 0 0 0 0 0 0 0.7347 -9.9388 7.4306 C 0 0 1 0 0 0 1.6345 -9.7410 8.0145 H 0 0 0 0 0 0 -0.4657 -9.0884 7.9079 C 0 0 2 0 0 0 -1.3387 -9.7189 8.0872 H 0 0 0 0 0 0 -0.8009 -8.2487 6.8031 O 0 0 0 0 0 0 -0.2251 -8.1913 9.1403 C 0 0 0 0 0 0 -0.5762 -8.8062 10.3694 O 0 0 0 0 0 0 0.3985 -10.0200 10.8418 P 0 0 0 0 0 0 -0.0227 -11.2059 9.9947 O 0 0 0 0 0 0 0.4130 -11.3252 7.5327 O 0 0 0 0 0 0 1.0933 -10.7747 5.2637 O 0 0 0 0 0 0 0.6673 -9.1429 2.8172 N 0 0 0 0 0 0 -0.8523 1.3544 -0.0775 N 0 3 0 0 0 0 -0.1478 2.2054 -0.6129 O 0 0 0 0 0 0 -1.9476 1.5972 0.4196 O 0 5 0 0 0 0 2.3091 -1.9419 -1.0427 H 0 0 0 0 0 0 1.4868 0.3877 -1.0927 H 0 0 0 0 0 0 -2.0775 -0.8255 1.0199 H 0 0 0 0 0 0 -1.2626 -3.1516 1.0654 H 0 0 0 0 0 0 0.7023 -4.6679 -0.8369 H 0 0 0 0 0 0 2.1939 -4.1568 -0.0701 H 0 0 0 0 0 0 0.4608 -4.3652 2.0720 H 0 0 0 0 0 0 -0.6986 -6.0198 5.7199 H 0 0 0 0 0 0 0.7939 -7.8054 9.1634 H 0 0 0 0 0 0 -0.8693 -7.3182 9.0692 H 0 0 0 0 0 0 0.2304 -11.4124 8.5127 H 0 0 0 0 0 0 0.8578 -11.3732 5.9928 H 0 0 0 0 0 0 1.1146 -9.2932 1.9248 H 0 0 0 0 0 0 0.7847 -9.9159 3.4825 H 0 0 0 0 0 0 1.8005 -9.5610 10.5101 O 0 5 0 0 0 0 0.1507 -10.2089 12.3171 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 32 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 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 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 13 16 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 30 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 29 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 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 27 28 2 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 M CHG 4 32 1 34 -1 49 -1 50 -1 M END > ZINC03931514 > 16_R_24_13_18_17 > 18_R_30_16_20_19 > 20_R_29_18_22_21 > 22_R_24_20_25_23 > -31.814 > 0.000102159 > 1 > 16_R_24_13_18_17 > 18_R_30_16_20_19 > 20_R_29_18_22_21 > 22_R_24_20_25_23 $$$$ ZINC03931514 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.6467 -3.5171 3.3624 C 0 0 0 0 0 0 1.7401 -3.2403 2.5199 C 0 0 0 0 0 0 1.6064 -2.3339 1.4428 C 0 0 0 0 0 0 0.3542 -1.7100 1.2287 C 0 0 0 0 0 0 -0.7417 -1.9867 2.0702 C 0 0 0 0 0 0 -0.5988 -2.8942 3.1386 C 0 0 0 0 0 0 -1.7739 -3.2154 4.0531 C 0 0 0 0 0 0 -2.1058 -4.6285 4.1395 N 0 0 0 0 0 0 -2.1310 -5.5203 3.1372 C 0 0 0 0 0 0 -2.2034 -5.2170 1.9431 O 0 0 0 0 0 0 -1.9893 -6.9512 3.5639 C 0 0 0 0 0 0 -1.0905 -7.8877 3.0680 C 0 0 0 0 0 0 -0.8420 -8.7922 4.0777 N 0 0 0 0 0 0 -1.8307 -8.5378 4.9634 C 0 0 0 0 0 0 0.2969 -9.7326 4.3182 C 0 0 1 0 0 0 0.1108 -10.5466 3.6188 H 0 0 0 0 0 0 1.6421 -9.0035 4.0979 C 0 0 1 0 0 0 1.5163 -8.0282 3.6297 H 0 0 0 0 0 0 2.2450 -8.8173 5.4912 C 0 0 1 0 0 0 2.3976 -7.7613 5.7162 H 0 0 0 0 0 0 1.2330 -9.4555 6.4556 C 0 0 2 0 0 0 1.7565 -10.2445 6.9973 H 0 0 0 0 0 0 0.2612 -10.1514 5.6611 O 0 0 0 0 0 0 0.6432 -8.5441 7.5651 C 0 0 0 0 0 0 -0.4988 -7.7878 7.1951 O 0 0 0 0 0 0 -0.2327 -6.2739 6.7012 P 0 0 0 0 0 0 0.5921 -5.5652 7.7251 O 0 0 0 0 0 0 3.5251 -9.4602 5.5768 O 0 0 0 0 0 0 2.5431 -9.7792 3.3324 O 0 0 0 0 0 0 -0.4085 -7.8597 1.9005 N 0 0 0 0 0 0 2.7510 -2.0434 0.5554 N 0 3 0 0 0 0 3.8159 -2.6164 0.7648 O 0 0 0 0 0 0 2.5878 -1.2372 -0.3571 O 0 5 0 0 0 0 0.7609 -4.2191 4.1816 H 0 0 0 0 0 0 2.6824 -3.7340 2.7094 H 0 0 0 0 0 0 0.2292 -1.0173 0.4098 H 0 0 0 0 0 0 -1.6940 -1.5113 1.8872 H 0 0 0 0 0 0 -1.5297 -2.8735 5.0602 H 0 0 0 0 0 0 -2.6615 -2.6667 3.7389 H 0 0 0 0 0 0 -1.9314 -5.0237 5.0896 H 0 0 0 0 0 0 -1.8640 -9.0383 5.9148 H 0 0 0 0 0 0 0.3201 -9.1687 8.3958 H 0 0 0 0 0 0 1.4232 -7.9009 7.9771 H 0 0 0 0 0 0 3.9318 -9.1276 6.3652 H 0 0 0 0 0 0 3.2416 -9.9063 3.9812 H 0 0 0 0 0 0 -0.4552 -6.9719 1.4124 H 0 0 0 0 0 0 0.5212 -8.2600 1.9015 H 0 0 0 0 0 0 0.4256 -6.4635 5.3627 O 0 5 0 0 0 0 -1.6436 -5.7448 6.4861 O 0 5 0 0 0 0 -2.4645 -7.3941 4.7691 N 0 3 0 0 0 0 -2.4689 -6.7024 5.5573 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 14 50 2 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 29 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 28 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 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 26 27 2 0 0 0 26 48 1 0 0 0 26 49 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 31 32 2 0 0 0 31 33 1 0 0 0 50 51 1 0 0 0 M CHG 5 31 1 33 -1 48 -1 49 -1 50 1 M END > ZINC03931514 > 15_R_23_13_17_16 > 17_R_29_15_19_18 > 19_R_28_17_21_20 > 21_R_23_19_24_22 > -189.517 > 0.000124939 > 1 > 15_R_23_13_17_16 > 17_R_29_15_19_18 > 19_R_28_17_21_20 > 21_R_23_19_24_22 $$$$ ZINC03931909 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.7000 -0.9698 -1.4097 C 0 0 0 0 0 0 -1.3970 -0.3003 -1.2014 N 0 3 0 0 0 0 -0.8476 0.3674 -2.2528 C 0 0 0 0 0 0 0.3316 1.1289 -2.1027 C 0 0 0 0 0 0 0.9365 1.2095 -0.8339 C 0 0 0 0 0 0 0.3518 0.5228 0.2480 C 0 0 0 0 0 0 -0.8228 -0.2328 0.0409 C 0 0 0 0 0 0 -1.5378 -1.1114 1.4106 S 0 0 0 0 0 0 -0.5939 -2.6694 1.4700 C 0 0 0 0 0 0 -1.1920 -3.7375 0.5635 C 0 0 0 0 0 0 -0.8927 -3.9069 -0.7468 C 0 0 0 0 0 0 -1.6784 -4.8141 -1.4417 N 0 0 0 0 0 0 -3.1313 -4.9219 -1.5240 C 0 0 1 0 0 0 -3.5636 -4.1988 -2.2177 H 0 0 0 0 0 0 -2.9374 -6.2935 -2.1934 C 0 0 1 0 0 0 -3.2666 -6.3129 -3.2332 H 0 0 0 0 0 0 -1.4388 -6.0460 -1.9942 C 0 0 0 0 0 0 -0.4158 -6.6785 -2.1441 O 0 0 0 0 0 0 -3.4390 -7.3915 -1.3824 N 0 0 0 0 0 0 -4.7360 -7.7030 -1.2724 C 0 0 0 0 0 0 -5.5990 -7.1127 -1.9256 O 0 0 0 0 0 0 -5.0473 -8.7626 -0.2031 C 0 0 0 0 0 0 -5.9286 -9.6807 -0.2859 N 0 0 0 0 0 0 -6.5297 -9.7936 -1.5563 O 0 0 0 0 0 0 -7.4630 -10.8062 -1.6820 C 0 0 0 0 0 0 -7.9992 -11.4398 -0.6148 C 0 0 0 0 0 0 -7.8894 -11.2086 -3.1455 C 0 0 0 0 0 0 -7.0858 -10.9249 -4.0612 O 0 0 0 0 0 0 -4.2877 -8.6378 1.0850 C 0 0 0 0 0 0 -4.9075 -8.9217 2.2848 C 0 0 0 0 0 0 -3.8521 -8.7338 3.6577 S 0 0 0 0 0 0 -2.5704 -8.3010 2.5446 C 0 0 0 0 0 0 -2.9291 -8.3082 1.2677 N 0 0 0 0 0 0 -1.3010 -7.9825 2.9692 N 0 0 0 0 0 0 -3.8040 -4.6469 0.1836 S 0 0 0 0 0 0 -2.2838 -4.5957 1.1998 C 0 0 0 0 0 0 -0.0046 -3.0342 -1.6771 C 0 0 0 0 0 0 -0.5962 -2.6620 -2.7150 O 0 0 0 0 0 0 -3.4813 -0.3301 -1.0026 H 0 0 0 0 0 0 -2.8617 -1.1417 -2.4736 H 0 0 0 0 0 0 -2.7084 -1.9335 -0.9094 H 0 0 0 0 0 0 -1.3428 0.2461 -3.2040 H 0 0 0 0 0 0 0.7835 1.6110 -2.9590 H 0 0 0 0 0 0 1.8566 1.7624 -0.6976 H 0 0 0 0 0 0 0.8189 0.5353 1.2219 H 0 0 0 0 0 0 0.4535 -2.4823 1.2389 H 0 0 0 0 0 0 -0.5915 -3.0408 2.4949 H 0 0 0 0 0 0 -2.7845 -7.8485 -0.7599 H 0 0 0 0 0 0 -8.7226 -12.2251 -0.7795 H 0 0 0 0 0 0 -7.7500 -11.2049 0.4050 H 0 0 0 0 0 0 -5.9342 -9.2306 2.4208 H 0 0 0 0 0 0 -0.5736 -8.0061 2.2694 H 0 0 0 0 0 0 -1.0252 -8.2917 3.8880 H 0 0 0 0 0 0 -1.8998 -5.6080 1.3251 H 0 0 0 0 0 0 -2.5466 -4.2302 2.1923 H 0 0 0 0 0 0 -8.9655 -11.8425 -3.2542 O 0 5 0 0 0 0 0.9067 -2.3975 -1.1177 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 36 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 35 36 1 0 0 0 36 54 1 0 0 0 36 55 1 0 0 0 37 38 2 0 0 0 37 57 1 0 0 0 M CHG 3 2 1 56 -1 57 -1 M END > ZINC03931909 > 13_R_35_12_15_14 > 15_R_19_13_17_16 > -43.4729 > 7.66706e-05 > 1 > 13_R_35_12_15_14 > 15_R_19_13_17_16 $$$$ ZINC03932049 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 3.7207 0.6892 3.7473 C 0 0 0 0 0 0 4.5636 -0.0361 2.8824 C 0 0 0 0 0 0 4.4716 0.1730 1.4891 C 0 0 0 0 0 0 3.5446 1.1208 1.0050 C 0 0 0 0 0 0 2.7593 1.8315 1.8503 N 0 3 0 0 0 0 2.8110 1.6158 3.1953 C 0 0 0 0 0 0 1.7627 2.7743 1.2726 C 0 0 0 0 0 0 1.5303 4.0166 2.1351 C 0 0 0 0 0 0 2.4969 4.8948 2.4874 C 0 0 0 0 0 0 2.1168 5.9362 3.3165 N 0 0 0 0 0 0 1.3746 5.9080 4.5689 C 0 0 1 0 0 0 2.0053 5.6381 5.4184 H 0 0 0 0 0 0 1.1968 7.4256 4.4414 C 0 0 1 0 0 0 1.6936 7.9885 5.2329 H 0 0 0 0 0 0 1.9861 7.2900 3.1299 C 0 0 0 0 0 0 2.2756 8.0096 2.1988 O 0 0 0 0 0 0 -0.1995 7.7651 4.2118 N 0 0 0 0 0 0 -0.6987 9.0043 4.2669 C 0 0 0 0 0 0 -0.0623 9.9506 4.7346 O 0 0 0 0 0 0 -2.1219 9.1393 3.6846 C 0 0 0 0 0 0 -3.0758 9.8409 4.1850 N 0 0 0 0 0 0 -2.7277 10.4075 5.4564 O 0 0 0 0 0 0 -2.3827 8.3886 2.4013 C 0 0 0 0 0 0 -3.6333 8.4024 1.8146 C 0 0 0 0 0 0 -3.7042 7.4919 0.3288 S 0 0 0 0 0 0 -2.0100 7.1099 0.5457 C 0 0 0 0 0 0 -1.4775 7.6188 1.6471 N 0 0 0 0 0 0 -1.2965 6.3468 -0.3491 N 0 0 0 0 0 0 -0.0111 4.6896 4.3670 S 0 0 0 0 0 0 0.0921 4.2605 2.5906 C 0 0 0 0 0 0 4.0306 4.8237 2.2140 C 0 0 0 0 0 0 4.7586 5.3973 3.0434 O 0 0 0 0 0 0 5.3208 -0.5644 0.5553 C 0 0 0 0 0 0 6.5478 -1.1404 0.7849 C 0 0 0 0 0 0 7.1935 -1.9309 -0.6276 S 0 0 0 0 0 0 5.7491 -1.4484 -1.4935 C 0 0 0 0 0 0 4.8806 -0.7597 -0.7601 N 0 0 0 0 0 0 5.5463 -1.7636 -2.8172 N 0 0 0 0 0 0 3.7821 0.5523 4.8189 H 0 0 0 0 0 0 5.2712 -0.7479 3.2861 H 0 0 0 0 0 0 3.4422 1.3507 -0.0447 H 0 0 0 0 0 0 2.1448 2.2039 3.8089 H 0 0 0 0 0 0 2.1220 3.0958 0.2940 H 0 0 0 0 0 0 0.8479 2.2036 1.1197 H 0 0 0 0 0 0 -0.7482 7.0568 3.7463 H 0 0 0 0 0 0 -3.3505 11.1144 5.5510 H 0 0 0 0 0 0 -4.5149 8.9119 2.1750 H 0 0 0 0 0 0 -0.2998 6.5172 -0.3273 H 0 0 0 0 0 0 -1.6759 6.3053 -1.2831 H 0 0 0 0 0 0 -0.3234 5.0758 1.9990 H 0 0 0 0 0 0 -0.5423 3.3920 2.4159 H 0 0 0 0 0 0 7.1244 -1.1339 1.6966 H 0 0 0 0 0 0 4.8347 -1.2550 -3.3183 H 0 0 0 0 0 0 6.3381 -2.0643 -3.3653 H 0 0 0 0 0 0 4.3521 3.9686 1.3602 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 30 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 34 52 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 38 1 0 0 0 38 53 1 0 0 0 38 54 1 0 0 0 M CHG 2 5 1 55 -1 M END > ZINC03932049 > 11_R_29_10_13_12 > 13_R_17_11_15_14 > -78.6575 > 8.46208e-05 > 1 > 11_R_29_10_13_12 > 13_R_17_11_15_14 $$$$ ZINC03932052 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.2061 -13.4731 0.5567 C 0 0 0 0 0 0 -1.9591 -13.1890 -0.5986 C 0 0 0 0 0 0 -1.9779 -11.8726 -1.0995 C 0 0 0 0 0 0 -1.2424 -10.8719 -0.4309 C 0 0 0 0 0 0 -0.5314 -11.1610 0.6952 N 0 3 0 0 0 0 -0.4860 -12.4315 1.1803 C 0 0 0 0 0 0 0.3062 -10.1101 1.3324 C 0 0 0 0 0 0 -0.4086 -8.7615 1.4115 C 0 0 0 0 0 0 -1.5435 -8.5411 2.1124 C 0 0 0 0 0 0 -2.0854 -7.2701 2.0282 N 0 0 0 0 0 0 -2.3922 -6.4627 0.8537 C 0 0 1 0 0 0 -3.3347 -6.7516 0.3846 H 0 0 0 0 0 0 -2.5689 -5.2601 1.7956 C 0 0 1 0 0 0 -3.5960 -4.8966 1.8485 H 0 0 0 0 0 0 -2.1625 -6.2241 2.9128 C 0 0 0 0 0 0 -1.8605 -6.1214 4.0819 O 0 0 0 0 0 0 -1.5613 -4.2337 1.5770 N 0 0 0 0 0 0 -1.6355 -3.2751 0.6492 C 0 0 0 0 0 0 -2.6535 -3.1098 -0.0267 O 0 0 0 0 0 0 -0.3364 -2.4543 0.4634 C 0 0 0 0 0 0 -0.2469 -1.2363 0.0634 N 0 0 0 0 0 0 -1.5279 -0.6057 -0.0679 O 0 0 0 0 0 0 0.9503 -3.1969 0.7009 C 0 0 0 0 0 0 2.0445 -2.9630 -0.1062 C 0 0 0 0 0 0 3.4366 -3.9096 0.3435 S 0 0 0 0 0 0 2.4892 -4.5825 1.6538 C 0 0 0 0 0 0 1.2489 -4.1171 1.7253 N 0 0 0 0 0 0 2.9921 -5.5230 2.5224 N 0 0 0 0 0 0 -0.9821 -6.6698 -0.3401 S 0 0 0 0 0 0 0.2383 -7.6062 0.6490 C 0 0 0 0 0 0 -2.4161 -9.5587 2.9101 C 0 0 0 0 0 0 -3.5922 -9.2229 3.1350 O 0 0 0 0 0 0 -2.6758 -11.5886 -2.2099 N 0 0 0 0 0 0 -1.2001 -14.4704 0.9744 H 0 0 0 0 0 0 -2.5195 -13.9778 -1.0835 H 0 0 0 0 0 0 -1.2063 -9.8486 -0.7720 H 0 0 0 0 0 0 0.0859 -12.5749 2.0852 H 0 0 0 0 0 0 1.2290 -10.0520 0.7569 H 0 0 0 0 0 0 0.5655 -10.4339 2.3411 H 0 0 0 0 0 0 -0.6818 -4.3501 2.0691 H 0 0 0 0 0 0 -1.3130 0.2338 -0.4486 H 0 0 0 0 0 0 2.0982 -2.2839 -0.9442 H 0 0 0 0 0 0 2.4912 -5.6338 3.3929 H 0 0 0 0 0 0 3.9962 -5.5718 2.6100 H 0 0 0 0 0 0 1.0267 -7.9489 -0.0203 H 0 0 0 0 0 0 0.7061 -6.9360 1.3706 H 0 0 0 0 0 0 -2.9272 -10.6307 -2.4232 H 0 0 0 0 0 0 -3.3472 -12.2628 -2.5561 H 0 0 0 0 0 0 -1.8929 -10.6877 3.0335 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 30 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 33 47 1 0 0 0 33 48 1 0 0 0 M CHG 2 5 1 49 -1 M END > ZINC03932052 > 11_R_29_10_13_12 > 13_R_17_11_15_14 > -37.1127 > 0.000127445 > 1 > 11_R_29_10_13_12 > 13_R_17_11_15_14 $$$$ ZINC03932057 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 1.4515 2.9303 0.5820 C 0 0 0 0 0 0 0.0009 2.6020 0.2554 C 0 0 0 0 0 0 -0.5588 3.2139 -0.6484 O 0 0 0 0 0 0 -0.5471 1.6154 0.9818 N 0 0 0 0 0 0 -1.8743 1.1129 0.9517 C 0 0 0 0 0 0 -2.0612 -0.2212 1.3568 C 0 0 0 0 0 0 -3.3503 -0.7758 1.4105 C 0 0 0 0 0 0 -4.4939 -0.0097 1.0802 C 0 0 0 0 0 0 -4.3055 1.3497 0.6886 C 0 0 0 0 0 0 -3.0017 1.8942 0.6152 C 0 0 0 0 0 0 -5.6917 2.4524 0.2811 S 0 0 0 0 0 0 -5.0826 3.7797 0.0904 O 0 0 0 0 0 0 -6.2581 1.8728 -0.9472 O 0 0 0 0 0 0 -5.8348 -0.6260 1.1914 C 0 0 0 0 0 0 -6.1423 -1.7649 1.8528 C 0 0 0 0 0 0 -7.4832 -2.3812 1.9640 C 0 0 0 0 0 0 -8.6268 -1.6151 1.6335 C 0 0 0 0 0 0 -9.9159 -2.1700 1.6865 C 0 0 0 0 0 0 -10.1026 -3.5043 2.0905 C 0 0 0 0 0 0 -8.9753 -4.2856 2.4276 C 0 0 0 0 0 0 -7.6716 -3.7408 2.3549 C 0 0 0 0 0 0 -6.2854 -4.8435 2.7624 S 0 0 0 0 0 0 -6.8944 -6.1709 2.9527 O 0 0 0 0 0 0 -5.3977 -4.7675 1.5913 O 0 0 0 0 0 0 -11.4298 -4.0068 2.0607 N 0 0 0 0 0 0 -11.9770 -4.9951 2.7854 C 0 0 0 0 0 0 -11.4184 -5.6053 3.6910 O 0 0 0 0 0 0 -13.4276 -5.3235 2.4587 C 0 0 0 0 0 0 1.5532 3.2028 1.6323 H 0 0 0 0 0 0 2.0923 2.0746 0.3714 H 0 0 0 0 0 0 1.7927 3.7709 -0.0227 H 0 0 0 0 0 0 0.0718 1.1351 1.6117 H 0 0 0 0 0 0 -1.2213 -0.8432 1.6255 H 0 0 0 0 0 0 -3.4454 -1.8110 1.7037 H 0 0 0 0 0 0 -2.8911 2.9265 0.3191 H 0 0 0 0 0 0 -6.6159 -0.1027 0.6637 H 0 0 0 0 0 0 -5.3612 -2.2882 2.3805 H 0 0 0 0 0 0 -8.5317 -0.5798 1.3407 H 0 0 0 0 0 0 -10.7558 -1.5479 1.4179 H 0 0 0 0 0 0 -9.0859 -5.3179 2.7235 H 0 0 0 0 0 0 -12.0489 -3.5264 1.4311 H 0 0 0 0 0 0 -13.5301 -5.5913 1.4073 H 0 0 0 0 0 0 -13.7673 -6.1673 3.0598 H 0 0 0 0 0 0 -14.0691 -4.4696 2.6740 H 0 0 0 0 0 0 -6.5792 2.3767 1.4524 O 0 5 0 0 0 0 -5.7193 -4.2641 3.9909 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 45 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 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 46 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M CHG 2 45 -1 46 -1 M END > ZINC03932057 > 63.2084 > 0.000144554 > 1 $$$$ ZINC03932325 3D Structure written by MMmdl. 72 74 0 0 1 0 999 V2000 6.2877 -2.9554 2.4871 C 0 0 0 0 0 0 5.4091 -1.7288 2.7073 C 0 0 0 0 0 0 4.7562 -1.1185 1.6150 C 0 0 0 0 0 0 3.8714 -0.0265 1.8215 C 0 0 0 0 0 0 3.7802 0.5845 3.1134 C 0 0 0 0 0 0 4.4240 -0.0636 4.2146 C 0 0 0 0 0 0 5.2311 -1.2041 4.0001 C 0 0 0 0 0 0 5.8911 -1.7739 5.0527 O 0 0 0 0 0 0 4.3058 0.4627 5.6475 C 0 0 0 0 0 0 3.1286 1.9731 3.3638 C 0 0 2 0 0 0 2.4443 1.8315 4.1973 H 0 0 0 0 0 0 2.2208 2.5913 2.2745 C 0 0 0 0 0 0 1.5714 3.9282 2.6913 C 0 0 0 0 0 0 0.6000 4.5095 1.6535 C 0 0 0 0 0 0 0.0207 5.8563 2.1232 C 0 0 0 0 0 0 -0.9314 6.5125 1.1029 C 0 0 0 0 0 0 -1.4496 7.8800 1.5641 C 0 0 0 0 0 0 -1.1942 8.2552 2.7304 O 0 0 0 0 0 0 4.1942 2.9870 3.7893 C 0 0 0 0 0 0 5.3646 3.1538 3.0168 C 0 0 0 0 0 0 6.3448 4.0887 3.4017 C 0 0 0 0 0 0 6.1587 4.8683 4.5594 C 0 0 0 0 0 0 4.9918 4.7119 5.3317 C 0 0 0 0 0 0 4.0135 3.7740 4.9488 C 0 0 0 0 0 0 3.1549 0.4330 0.7379 O 0 0 0 0 0 0 1.9670 -0.2711 0.4550 C 0 0 1 0 0 0 1.3063 -0.2445 1.3239 H 0 0 0 0 0 0 1.3350 0.3931 -0.7874 C 0 0 1 0 0 0 2.0440 0.3107 -1.6137 H 0 0 0 0 0 0 0.0175 -0.3285 -1.1135 C 0 0 2 0 0 0 -0.6903 -0.2037 -0.2921 H 0 0 0 0 0 0 0.2747 -1.8212 -1.3562 C 0 0 1 0 0 0 0.8722 -1.9587 -2.2588 H 0 0 0 0 0 0 1.0598 -2.4023 -0.1450 C 0 0 2 0 0 0 0.4268 -2.3797 0.7433 H 0 0 0 0 0 0 2.2163 -1.5992 0.1165 O 0 0 0 0 0 0 1.4398 -3.8857 -0.3657 C 0 0 0 0 0 0 2.5648 -4.2801 0.0125 O 0 0 0 0 0 0 -0.9574 -2.5057 -1.5232 O 0 0 0 0 0 0 -0.4836 0.3346 -2.2607 O 0 0 0 0 0 0 1.0074 1.7560 -0.5703 O 0 0 0 0 0 0 5.0348 -1.6360 0.2065 C 0 0 0 0 0 0 7.2340 -2.6649 2.0332 H 0 0 0 0 0 0 6.5049 -3.4884 3.4114 H 0 0 0 0 0 0 5.7880 -3.6682 1.8301 H 0 0 0 0 0 0 5.7156 -1.3120 5.8537 H 0 0 0 0 0 0 5.1013 1.1810 5.8471 H 0 0 0 0 0 0 3.3508 0.9390 5.8521 H 0 0 0 0 0 0 4.3752 -0.3365 6.3835 H 0 0 0 0 0 0 2.7988 2.7631 1.3672 H 0 0 0 0 0 0 1.4189 1.8940 2.0450 H 0 0 0 0 0 0 1.0420 3.7963 3.6356 H 0 0 0 0 0 0 2.3460 4.6729 2.8764 H 0 0 0 0 0 0 1.1156 4.6500 0.7029 H 0 0 0 0 0 0 -0.2125 3.8063 1.4651 H 0 0 0 0 0 0 -0.5118 5.7197 3.0655 H 0 0 0 0 0 0 0.8346 6.5508 2.3371 H 0 0 0 0 0 0 -0.4250 6.6529 0.1487 H 0 0 0 0 0 0 -1.7923 5.8716 0.9178 H 0 0 0 0 0 0 5.5092 2.5588 2.1257 H 0 0 0 0 0 0 7.2354 4.2090 2.8029 H 0 0 0 0 0 0 6.9060 5.5920 4.8492 H 0 0 0 0 0 0 4.8401 5.3184 6.2124 H 0 0 0 0 0 0 3.1146 3.6705 5.5389 H 0 0 0 0 0 0 -0.6952 -3.4321 -1.4345 H 0 0 0 0 0 0 -0.3613 1.2537 -2.0526 H 0 0 0 0 0 0 1.7816 2.1643 -0.2071 H 0 0 0 0 0 0 6.1048 -1.7423 0.0364 H 0 0 0 0 0 0 4.5680 -2.6110 0.0624 H 0 0 0 0 0 0 4.6568 -0.9693 -0.5667 H 0 0 0 0 0 0 -2.1042 8.5352 0.7255 O 0 5 0 0 0 0 0.5767 -4.6174 -0.9077 O 0 5 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 46 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 9 49 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 56 1 0 0 0 15 57 1 0 0 0 16 17 1 0 0 0 16 58 1 0 0 0 16 59 1 0 0 0 17 18 2 0 0 0 17 71 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 60 1 0 0 0 21 22 1 0 0 0 21 61 1 0 0 0 22 23 2 0 0 0 22 62 1 0 0 0 23 24 1 0 0 0 23 63 1 0 0 0 24 64 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 36 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 41 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 40 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 39 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 37 1 0 0 0 37 38 2 0 0 0 37 72 1 0 0 0 39 65 1 0 0 0 40 66 1 0 0 0 41 67 1 0 0 0 42 68 1 0 0 0 42 69 1 0 0 0 42 70 1 0 0 0 M CHG 2 71 -1 72 -1 M END > ZINC03932325 > 10_R_5_19_12_11 > 26_S_25_36_28_27 > 28_R_41_26_30_29 > 30_S_40_28_32_31 > 32_S_39_34_30_33 > 34_S_36_37_32_35 > 59.4723 > 9.62663e-05 > 1 > 10_R_5_19_12_11 > 26_S_25_36_28_27 > 28_R_41_26_30_29 > 30_S_40_28_32_31 > 32_S_39_34_30_33 > 34_S_36_37_32_35 $$$$ ZINC03932450 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 1.4448 4.7929 -0.6405 C 0 0 0 0 0 0 1.5397 4.0538 0.7105 C 0 0 1 0 0 0 1.6266 2.9891 0.4915 H 0 0 0 0 0 0 2.8256 4.4107 1.4863 C 0 0 0 0 0 0 4.0915 3.9860 0.7621 C 0 0 0 0 0 0 4.3684 2.6128 0.5994 C 0 0 0 0 0 0 5.5198 2.1961 -0.0902 C 0 0 0 0 0 0 6.4108 3.1522 -0.6147 C 0 0 0 0 0 0 6.1446 4.5266 -0.4486 C 0 0 0 0 0 0 4.9857 4.9440 0.2379 C 0 0 0 0 0 0 0.2647 4.2220 1.5787 C 0 0 2 0 0 0 0.4419 3.7520 2.5479 H 0 0 0 0 0 0 -0.9542 3.4952 0.9985 C 0 0 0 0 0 0 -2.0841 4.1186 0.6164 C 0 0 0 0 0 0 -0.8369 1.9840 0.8874 C 0 0 0 0 0 0 -0.5898 1.5134 -0.5618 C 0 0 0 0 0 0 -0.1537 0.0402 -0.5877 C 0 0 1 0 0 0 0.1312 -0.4878 -1.9940 C 0 0 1 0 0 0 0.5825 0.3212 -2.5697 H 0 0 0 0 0 0 1.1755 -1.5775 -1.7273 C 0 0 2 0 0 0 0.7720 -2.5664 -1.9246 H 0 0 0 0 0 0 1.5479 -1.3928 -0.1924 C 0 0 1 0 0 0 1.0562 -0.0672 0.0497 O 0 0 0 0 0 0 0.6521 -2.2864 0.7713 C 0 0 1 0 0 0 -0.8568 -2.0797 0.3652 C 0 0 2 0 0 0 -0.9770 -2.6078 -0.5790 H 0 0 0 0 0 0 -1.1548 -0.7120 0.0285 O 0 0 0 0 0 0 -1.9829 -2.5912 1.2563 C 0 0 0 0 0 0 -3.6042 -2.6070 2.6334 N 0 0 0 0 0 0 -3.6732 -3.7146 1.8906 N 0 0 0 0 0 0 -2.6735 -3.7210 0.9959 N 0 0 0 0 0 0 1.0509 -3.7844 0.6733 C 0 0 0 0 0 0 0.8849 -4.4148 -0.3962 O 0 0 0 0 0 0 0.8792 -2.0062 2.1458 O 0 0 0 0 0 0 3.0964 -1.3969 0.0785 C 0 0 0 0 0 0 3.8491 -1.9706 -0.7530 O 0 0 0 0 0 0 2.2312 -1.4032 -2.6720 O 0 0 0 0 0 0 -1.0612 -0.9166 -2.6334 O 0 0 0 0 0 0 -0.0122 5.6141 1.7559 O 0 0 0 0 0 0 0.2773 6.2477 2.8991 C 0 0 0 0 0 0 0.8423 5.7790 3.8845 O 0 0 0 0 0 0 -0.1599 7.7031 2.8668 C 0 0 0 0 0 0 0.5370 4.5171 -1.1767 H 0 0 0 0 0 0 1.4393 5.8734 -0.5046 H 0 0 0 0 0 0 2.2874 4.5375 -1.2836 H 0 0 0 0 0 0 2.8611 5.4781 1.7002 H 0 0 0 0 0 0 2.8172 3.9047 2.4534 H 0 0 0 0 0 0 3.6952 1.8556 0.9865 H 0 0 0 0 0 0 5.6908 1.1327 -0.2106 H 0 0 0 0 0 0 7.2895 2.8207 -1.1464 H 0 0 0 0 0 0 6.8256 5.2581 -0.8543 H 0 0 0 0 0 0 4.7793 5.9966 0.3542 H 0 0 0 0 0 0 -2.2031 5.1879 0.6859 H 0 0 0 0 0 0 -2.9119 3.5459 0.2240 H 0 0 0 0 0 0 -1.7459 1.5145 1.2679 H 0 0 0 0 0 0 -0.0413 1.6306 1.5468 H 0 0 0 0 0 0 0.1915 2.0983 -1.0435 H 0 0 0 0 0 0 -1.4946 1.6177 -1.1600 H 0 0 0 0 0 0 1.2326 -2.8862 2.3603 H 0 0 0 0 0 0 3.0052 -1.6585 -2.1353 H 0 0 0 0 0 0 -1.5396 -1.3685 -1.9460 H 0 0 0 0 0 0 -1.2398 7.7638 2.7373 H 0 0 0 0 0 0 0.1109 8.1984 3.7986 H 0 0 0 0 0 0 0.3244 8.2199 2.0392 H 0 0 0 0 0 0 -2.5584 -1.8645 2.2396 N 0 5 0 0 0 0 1.5187 -4.2959 1.7276 O 0 5 0 0 0 0 3.5690 -0.6582 0.9772 O 0 5 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 11 1 0 0 0 4 5 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 48 1 0 0 0 7 8 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 51 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 53 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 55 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 57 1 0 0 0 16 58 1 0 0 0 17 23 1 0 0 0 17 27 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 35 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 24 34 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 31 2 0 0 0 28 65 1 0 0 0 29 30 2 0 0 0 29 65 1 0 0 0 30 31 1 0 0 0 32 33 2 0 0 0 32 66 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 67 1 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 39 40 1 0 0 0 40 41 2 0 0 0 40 42 1 0 0 0 42 62 1 0 0 0 42 63 1 0 0 0 42 64 1 0 0 0 M CHG 3 65 -1 66 -1 67 -1 M END > ZINC03932450 > 2_S_11_4_1_3 > 11_R_39_13_2_12 > 17_S_23_27_18_16 > 18_R_38_17_20_19 > 20_R_37_22_18_21 > 22_R_23_35_24_20 > 24_S_34_32_22_25 > 25_R_27_24_28_26 > 193.446 > 5.11086e-05 > 1 > 2_S_11_4_1_3 > 11_R_39_13_2_12 > 17_S_23_27_18_16 > 18_R_38_17_20_19 > 20_R_37_22_18_21 > 22_R_23_35_24_20 > 24_S_34_32_22_25 > 25_R_27_24_28_26 $$$$ ZINC03933999 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.1608 7.1719 2.6201 C 0 0 0 0 0 0 -0.4108 7.6786 1.4363 C 0 0 0 0 0 0 -0.6465 6.7999 0.3561 C 0 0 0 0 0 0 -0.3491 5.4754 0.4492 N 0 3 0 0 0 0 0.2224 4.9743 1.5799 C 0 0 0 0 0 0 0.4820 5.8022 2.6937 C 0 0 0 0 0 0 -0.5270 4.6063 -0.7450 C 0 0 0 0 0 0 -1.0580 3.2136 -0.4029 C 0 0 0 0 0 0 -2.2088 3.0063 0.2840 C 0 0 0 0 0 0 -2.5489 1.7120 0.6556 N 0 0 0 0 0 0 -1.7079 0.5540 0.9187 C 0 0 1 0 0 0 -1.0892 0.6524 1.8115 H 0 0 0 0 0 0 -2.9849 -0.2587 1.1658 C 0 0 1 0 0 0 -3.1569 -0.4608 2.2230 H 0 0 0 0 0 0 -3.7191 0.9835 0.6279 C 0 0 0 0 0 0 -4.8403 1.2864 0.2777 O 0 0 0 0 0 0 -3.0274 -1.4457 0.3262 N 0 0 0 0 0 0 -4.0691 -2.2704 0.2098 C 0 0 0 0 0 0 -5.1465 -2.0197 0.7521 O 0 0 0 0 0 0 -3.7931 -3.4630 -0.6017 C 0 0 0 0 0 0 -2.6530 -4.1915 -0.5152 C 0 0 0 0 0 0 -1.4304 -3.9913 0.3963 C 0 0 0 0 0 0 -0.7566 -2.9634 0.1727 O 0 0 0 0 0 0 -4.8936 -3.9146 -1.4735 C 0 0 0 0 0 0 -5.2692 -5.2316 -1.5857 C 0 0 0 0 0 0 -6.5698 -5.4349 -2.7261 S 0 0 0 0 0 0 -6.5051 -3.7044 -3.0359 C 0 0 0 0 0 0 -5.5779 -3.0550 -2.3436 N 0 0 0 0 0 0 -7.3535 -3.0861 -3.9274 N 0 0 0 0 0 0 -0.6872 0.3826 -0.5952 S 0 0 0 0 0 0 -0.1061 2.0895 -0.8270 C 0 0 0 0 0 0 -3.1392 4.1042 0.8952 C 0 0 0 0 0 0 -3.1059 5.1897 0.2728 O 0 0 0 0 0 0 0.3268 7.8202 3.4711 H 0 0 0 0 0 0 -0.7011 8.7180 1.3665 H 0 0 0 0 0 0 -1.1148 7.1155 -0.5641 H 0 0 0 0 0 0 0.4364 3.9162 1.5847 H 0 0 0 0 0 0 0.8931 5.3807 3.6016 H 0 0 0 0 0 0 0.4439 4.5537 -1.2364 H 0 0 0 0 0 0 -1.2201 5.0906 -1.4337 H 0 0 0 0 0 0 -2.1309 -1.7985 -0.0230 H 0 0 0 0 0 0 -2.5695 -5.0536 -1.1546 H 0 0 0 0 0 0 -4.8589 -6.0698 -1.0450 H 0 0 0 0 0 0 -7.3907 -2.0851 -3.8064 H 0 0 0 0 0 0 -8.2462 -3.5293 -4.0643 H 0 0 0 0 0 0 0.8216 2.1912 -0.2644 H 0 0 0 0 0 0 0.1458 2.2028 -1.8817 H 0 0 0 0 0 0 -1.2473 -4.8704 1.2606 O 0 5 0 0 0 0 -3.4032 3.9397 2.1000 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 31 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 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 21 42 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 32 33 2 0 0 0 32 49 1 0 0 0 M CHG 3 4 1 48 -1 49 -1 M END > ZINC03933999 > 11_R_30_10_13_12 > 13_R_17_11_15_14 > -131.282 > 6.32176e-05 > 1 > 11_R_30_10_13_12 > 13_R_17_11_15_14 $$$$ ZINC03934000 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.0206 -0.3202 -1.1204 C 0 0 0 0 0 0 1.8961 0.2157 -0.3817 N 0 0 0 0 0 0 1.8239 0.9527 0.7362 C 0 0 0 0 0 0 0.5557 1.1681 1.0719 N 0 0 0 0 0 0 -0.1645 0.5223 0.0846 N 0 0 0 0 0 0 0.6245 -0.0562 -0.7742 N 0 0 0 0 0 0 3.2057 1.4643 1.7020 S 0 0 0 0 0 0 3.3067 3.1726 1.0948 C 0 0 0 0 0 0 4.7394 3.5721 0.7661 C 0 0 0 0 0 0 5.3188 3.3633 -0.4440 C 0 0 0 0 0 0 6.6709 3.6618 -0.5971 N 0 0 0 0 0 0 7.7533 3.6450 0.3752 C 0 0 1 0 0 0 7.9843 2.6477 0.7516 H 0 0 0 0 0 0 8.7011 4.1010 -0.7416 C 0 0 1 0 0 0 9.3365 3.2939 -1.1056 H 0 0 0 0 0 0 7.4128 4.3093 -1.5619 C 0 0 0 0 0 0 7.0988 4.8354 -2.6097 O 0 0 0 0 0 0 9.4334 5.3106 -0.3819 N 0 0 0 0 0 0 10.1952 6.0221 -1.2172 C 0 0 0 0 0 0 10.3272 5.7042 -2.4002 O 0 0 0 0 0 0 10.8308 7.1878 -0.5911 C 0 0 0 0 0 0 11.4867 7.1391 0.5934 C 0 0 0 0 0 0 11.7371 5.9380 1.5174 C 0 0 0 0 0 0 10.7249 5.4741 2.0814 O 0 0 0 0 0 0 10.8144 8.4380 -1.3768 C 0 0 0 0 0 0 11.8867 9.2961 -1.4410 C 0 0 0 0 0 0 11.5185 10.7232 -2.3689 S 0 0 0 0 0 0 9.8905 10.0975 -2.5952 C 0 0 0 0 0 0 9.6663 8.9257 -2.0156 N 0 0 0 0 0 0 8.9309 10.7867 -3.3034 N 0 0 0 0 0 0 7.1787 4.7528 1.7160 S 0 0 0 0 0 0 5.5055 4.0813 1.9936 C 0 0 0 0 0 0 4.7115 2.6023 -1.6757 C 0 0 0 0 0 0 5.4807 1.8071 -2.2598 O 0 0 0 0 0 0 3.0197 0.0891 -2.1311 H 0 0 0 0 0 0 3.9592 -0.0449 -0.6400 H 0 0 0 0 0 0 2.9498 -1.4052 -1.1702 H 0 0 0 0 0 0 2.6427 3.3222 0.2467 H 0 0 0 0 0 0 2.9095 3.8353 1.8626 H 0 0 0 0 0 0 9.5043 5.5350 0.6121 H 0 0 0 0 0 0 11.9211 8.0529 0.9594 H 0 0 0 0 0 0 12.8588 9.1471 -0.9989 H 0 0 0 0 0 0 7.9978 10.4157 -3.1998 H 0 0 0 0 0 0 9.0078 11.7881 -3.3385 H 0 0 0 0 0 0 4.9218 4.8536 2.4932 H 0 0 0 0 0 0 5.5956 3.2495 2.6919 H 0 0 0 0 0 0 12.9293 5.5894 1.6361 O 0 5 0 0 0 0 3.4792 2.7062 -1.8592 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 32 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 43 1 0 0 0 30 44 1 0 0 0 31 32 1 0 0 0 32 45 1 0 0 0 32 46 1 0 0 0 33 34 2 0 0 0 33 48 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC03934000 > 12_R_31_11_14_13 > 14_R_18_12_16_15 > -73.5945 > 6.68879e-05 > 1 > 12_R_31_11_14_13 > 14_R_18_12_16_15 $$$$ ZINC03934170 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -0.1340 -5.6812 -3.0721 C 0 0 0 0 0 0 0.2847 -5.1440 -1.6903 C 0 0 0 0 0 0 1.8273 -5.1293 -1.5424 C 0 0 0 0 0 0 -0.2394 -6.0673 -0.5601 C 0 0 0 0 0 0 -0.3817 -5.5386 0.5677 O 0 0 0 0 0 0 -0.3326 -3.8513 -1.5325 O 0 0 0 0 0 0 0.4264 -2.8195 -2.1215 N 0 0 0 0 0 0 0.8246 -1.9197 -1.2960 C 0 0 0 0 0 0 1.7124 -0.8442 -1.8013 C 0 0 0 0 0 0 1.2588 0.4123 -2.0302 N 0 0 0 0 0 0 2.2327 1.1677 -2.5034 C 0 0 0 0 0 0 3.7306 0.3185 -2.6954 S 0 0 0 0 0 0 3.0045 -1.0946 -2.1250 N 0 0 0 0 0 0 2.0136 2.4515 -2.7968 N 0 0 0 0 0 0 0.5453 -1.7975 0.2097 C 0 0 0 0 0 0 1.2853 -1.1644 0.9718 O 0 0 0 0 0 0 -0.5615 -2.4249 0.6297 N 0 0 0 0 0 0 -1.0004 -2.5772 2.0115 C 0 0 1 0 0 0 -0.4250 -3.3197 2.5654 H 0 0 0 0 0 0 -1.1961 -1.2589 2.7870 C 0 0 2 0 0 0 -0.5706 -1.2099 3.6790 H 0 0 0 0 0 0 -2.5637 -1.6783 3.0609 N 0 0 0 0 0 0 -2.5215 -2.7341 2.1734 C 0 0 0 0 0 0 -3.4094 -3.4169 1.7104 O 0 0 0 0 0 0 -3.5926 -1.0243 3.7344 C 0 0 0 0 0 0 -3.5504 0.3273 3.8687 C 0 0 0 0 0 0 -2.4546 1.2011 3.2531 C 0 0 0 0 0 0 -1.3850 0.4012 2.0193 S 0 0 0 0 0 0 -4.5203 1.1166 4.7488 C 0 0 0 0 0 0 -4.7178 0.5169 6.0804 N 0 3 0 0 0 0 -3.8167 -0.1042 6.9247 C 0 0 0 0 0 0 -4.5761 -0.6695 7.9668 C 0 0 0 0 0 0 -5.8982 -0.3474 7.7197 C 0 0 0 0 0 0 -5.9473 0.3533 6.6059 N 0 0 0 0 0 0 -7.2727 0.6383 6.1222 C 0 0 0 0 0 0 -8.0734 -0.1607 7.1968 C 0 0 0 0 0 0 -7.1081 -0.6229 8.2143 N 0 0 0 0 0 0 -4.5966 -2.0008 4.4282 C 0 0 0 0 0 0 -4.0606 -2.6816 5.3287 O 0 0 0 0 0 0 0.1916 -5.0187 -3.8718 H 0 0 0 0 0 0 0.2903 -6.6685 -3.2556 H 0 0 0 0 0 0 -1.2184 -5.7747 -3.1304 H 0 0 0 0 0 0 2.1205 -4.6718 -0.5972 H 0 0 0 0 0 0 2.2201 -6.1468 -1.5423 H 0 0 0 0 0 0 2.3190 -4.5959 -2.3542 H 0 0 0 0 0 0 2.6710 2.9572 -3.3688 H 0 0 0 0 0 0 1.0586 2.7768 -2.8007 H 0 0 0 0 0 0 -0.9528 -3.0958 -0.0329 H 0 0 0 0 0 0 -1.8182 1.5689 4.0575 H 0 0 0 0 0 0 -2.9086 2.0706 2.7776 H 0 0 0 0 0 0 -4.1643 2.1353 4.9022 H 0 0 0 0 0 0 -5.4726 1.1801 4.2226 H 0 0 0 0 0 0 -2.7718 -0.2028 6.6657 H 0 0 0 0 0 0 -4.2029 -1.3118 8.7486 H 0 0 0 0 0 0 -7.4460 1.7135 6.1548 H 0 0 0 0 0 0 -7.4033 0.2425 5.1139 H 0 0 0 0 0 0 -8.5541 -1.0274 6.7385 H 0 0 0 0 0 0 -8.8531 0.4522 7.6506 H 0 0 0 0 0 0 -7.2244 -1.5583 8.5820 H 0 0 0 0 0 0 -0.4060 -7.2819 -0.8151 O 0 5 0 0 0 0 -5.7893 -1.6251 4.3963 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 5 2 0 0 0 4 60 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 28 1 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 2 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 37 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 36 37 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 38 39 2 0 0 0 38 61 1 0 0 0 M CHG 3 30 1 60 -1 61 -1 M END > ZINC03934170 > 18_R_17_20_23_19 > 20_R_28_22_18_21 > 32.8686 > 5.58455e-05 > 1 > 18_R_17_20_23_19 > 20_R_28_22_18_21 $$$$ ZINC03935089 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 6.7693 5.0424 -2.5315 C 0 0 0 0 0 0 7.4368 5.5552 -1.2519 C 0 0 0 0 0 0 6.8252 5.3048 0.0042 C 0 0 0 0 0 0 7.4404 5.8384 1.1542 C 0 0 0 0 0 0 8.5747 6.5514 1.1177 N 0 0 0 0 0 0 9.1808 6.7750 -0.0594 C 0 0 0 0 0 0 8.6615 6.2962 -1.2696 C 0 0 0 0 0 0 9.4346 6.6105 -2.4164 C 0 0 0 0 0 0 10.5606 7.3214 -2.3497 N 0 0 0 0 0 0 10.9226 7.7091 -1.1483 C 0 0 0 0 0 0 10.3172 7.4911 -0.0081 N 0 0 0 0 0 0 12.0727 8.4366 -1.0810 N 0 0 0 0 0 0 9.1530 6.2381 -3.6709 N 0 0 0 0 0 0 6.8512 5.6612 2.5426 C 0 0 0 0 0 0 5.5521 4.4702 0.1346 C 0 0 0 0 0 0 4.3502 5.2161 -0.1945 N 0 0 0 0 0 0 3.1013 4.7251 -0.3157 C 0 0 0 0 0 0 2.0530 5.6073 -0.6469 C 0 0 0 0 0 0 0.7373 5.1259 -0.7956 C 0 0 0 0 0 0 0.4468 3.7574 -0.6087 C 0 0 0 0 0 0 1.5018 2.8737 -0.2846 C 0 0 0 0 0 0 2.8173 3.3536 -0.1333 C 0 0 0 0 0 0 -0.9582 3.2531 -0.8021 C 0 0 0 0 0 0 -1.7433 3.8593 -1.5333 O 0 0 0 0 0 0 -1.2759 2.1795 -0.0815 N 0 0 0 0 0 0 -2.5607 1.5259 0.0804 C 0 0 1 0 0 0 -3.3691 2.2084 -0.1853 H 0 0 0 0 0 0 -2.6404 0.2475 -0.7933 C 0 0 0 0 0 0 -2.5820 0.5032 -2.3184 C 0 0 0 0 0 0 -2.6599 -0.7775 -3.1504 C 0 0 0 0 0 0 -3.6437 -0.9109 -3.9125 O 0 0 0 0 0 0 -2.6469 1.2530 1.5931 C 0 0 0 0 0 0 -1.5561 1.1123 2.2052 O 0 0 0 0 0 0 6.6233 5.8590 -3.2382 H 0 0 0 0 0 0 7.3747 4.2628 -2.9937 H 0 0 0 0 0 0 5.7770 4.6220 -2.3855 H 0 0 0 0 0 0 12.2293 8.9400 -0.2237 H 0 0 0 0 0 0 12.4032 8.8335 -1.9439 H 0 0 0 0 0 0 9.8422 6.4087 -4.3862 H 0 0 0 0 0 0 8.4417 5.5538 -3.8672 H 0 0 0 0 0 0 6.9336 4.6222 2.8607 H 0 0 0 0 0 0 7.3679 6.2792 3.2778 H 0 0 0 0 0 0 5.7989 5.9469 2.5515 H 0 0 0 0 0 0 5.4465 4.0693 1.1424 H 0 0 0 0 0 0 5.6328 3.5897 -0.5040 H 0 0 0 0 0 0 4.4579 6.2105 -0.3233 H 0 0 0 0 0 0 2.2421 6.6591 -0.7965 H 0 0 0 0 0 0 -0.0617 5.8046 -1.0576 H 0 0 0 0 0 0 1.3045 1.8180 -0.1563 H 0 0 0 0 0 0 3.5919 2.6463 0.1180 H 0 0 0 0 0 0 -0.6741 1.8714 0.6766 H 0 0 0 0 0 0 -1.8412 -0.4391 -0.5106 H 0 0 0 0 0 0 -3.5698 -0.2746 -0.5632 H 0 0 0 0 0 0 -3.3912 1.1696 -2.6151 H 0 0 0 0 0 0 -1.6522 1.0025 -2.5843 H 0 0 0 0 0 0 -1.7158 -1.5926 -3.0488 O 0 5 0 0 0 0 -3.7738 1.2591 2.1326 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC03935089 > 26_S_25_32_28_27 > -139.826 > 0.000120288 > 1 > 26_S_25_32_28_27 $$$$ ZINC03935094 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 8.0256 4.0611 5.5846 C 0 0 0 0 0 0 7.8795 3.0727 4.5934 C 0 0 0 0 0 0 7.8861 3.4353 3.2320 C 0 0 0 0 0 0 8.0281 4.7858 2.8409 C 0 0 0 0 0 0 8.1852 5.7646 3.8473 C 0 0 0 0 0 0 8.1825 5.4089 5.2107 C 0 0 0 0 0 0 8.0204 5.1707 1.4157 C 0 0 0 0 0 0 6.9667 4.8565 0.5276 C 0 0 0 0 0 0 7.1195 5.2291 -0.8175 C 0 0 0 0 0 0 8.2797 5.9241 -1.2072 C 0 0 0 0 0 0 8.5154 6.3426 -2.5260 C 0 0 0 0 0 0 9.6214 7.0084 -2.8618 N 0 0 0 0 0 0 10.4640 7.2459 -1.8761 C 0 0 0 0 0 0 10.3632 6.8992 -0.6111 N 0 0 0 0 0 0 9.2524 6.2261 -0.2597 C 0 0 0 0 0 0 9.1177 5.8513 1.0246 N 0 0 0 0 0 0 11.5941 7.9275 -2.2150 N 0 0 0 0 0 0 7.6664 6.1127 -3.5368 N 0 0 0 0 0 0 5.7172 4.1049 0.9730 C 0 0 0 0 0 0 4.5013 4.5254 0.2911 N 0 0 0 0 0 0 3.3407 3.8431 0.2118 C 0 0 0 0 0 0 2.2194 4.4877 -0.3493 C 0 0 0 0 0 0 0.9878 3.8124 -0.4573 C 0 0 0 0 0 0 0.8534 2.4845 0.0006 C 0 0 0 0 0 0 1.9815 1.8363 0.5534 C 0 0 0 0 0 0 3.2134 2.5104 0.6637 C 0 0 0 0 0 0 -0.4622 1.7679 -0.1458 C 0 0 0 0 0 0 -1.2588 2.1006 -1.0250 O 0 0 0 0 0 0 -0.7011 0.8348 0.7736 N 0 0 0 0 0 0 -1.9116 0.0744 1.0201 C 0 0 1 0 0 0 -2.7728 0.5799 0.5812 H 0 0 0 0 0 0 -1.7886 -1.3582 0.4403 C 0 0 0 0 0 0 -1.6617 -1.4214 -1.1008 C 0 0 0 0 0 0 -1.5531 -2.8473 -1.6428 C 0 0 0 0 0 0 -2.4441 -3.2327 -2.4329 O 0 0 0 0 0 0 -2.0661 0.1158 2.5513 C 0 0 0 0 0 0 -1.0096 0.2458 3.2229 O 0 0 0 0 0 0 8.0164 3.7847 6.6290 H 0 0 0 0 0 0 7.7582 2.0365 4.8752 H 0 0 0 0 0 0 7.7761 2.6706 2.4768 H 0 0 0 0 0 0 8.3077 6.7990 3.5603 H 0 0 0 0 0 0 8.2978 6.1708 5.9675 H 0 0 0 0 0 0 6.3487 4.9815 -1.5323 H 0 0 0 0 0 0 11.8123 7.9781 -3.1956 H 0 0 0 0 0 0 12.3481 7.9028 -1.5489 H 0 0 0 0 0 0 6.8519 5.5262 -3.4454 H 0 0 0 0 0 0 7.9312 6.3878 -4.4698 H 0 0 0 0 0 0 5.5559 4.2311 2.0445 H 0 0 0 0 0 0 5.8977 3.0440 0.7978 H 0 0 0 0 0 0 4.4043 5.5201 0.1556 H 0 0 0 0 0 0 2.2871 5.5027 -0.7090 H 0 0 0 0 0 0 0.1336 4.3093 -0.8947 H 0 0 0 0 0 0 1.9054 0.8121 0.8929 H 0 0 0 0 0 0 4.0431 1.9765 1.0985 H 0 0 0 0 0 0 -0.1224 0.7724 1.6062 H 0 0 0 0 0 0 -0.9366 -1.8654 0.8951 H 0 0 0 0 0 0 -2.6656 -1.9324 0.7412 H 0 0 0 0 0 0 -2.5163 -0.9297 -1.5643 H 0 0 0 0 0 0 -0.7747 -0.8839 -1.4306 H 0 0 0 0 0 0 -0.5602 -3.5256 -1.2964 O 0 5 0 0 0 0 -3.2196 0.0928 3.0308 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 42 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 15 2 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 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 36 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 M CHG 2 60 -1 61 -1 M END > ZINC03935094 > 30_S_29_36_32_31 > -148.287 > 5.39338e-05 > 1 > 30_S_29_36_32_31 $$$$ ZINC03935095 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 5.4539 5.0732 7.3275 C 0 0 0 0 0 0 6.7982 5.0611 6.8681 O 0 0 0 0 0 0 7.0132 5.1320 5.5093 C 0 0 0 0 0 0 8.3314 4.9332 5.0564 C 0 0 0 0 0 0 8.6346 4.9741 3.6813 C 0 0 0 0 0 0 7.6288 5.2191 2.7210 C 0 0 0 0 0 0 6.3130 5.4447 3.1823 C 0 0 0 0 0 0 6.0012 5.3951 4.5550 C 0 0 0 0 0 0 7.9546 5.2456 1.2783 C 0 0 0 0 0 0 7.2358 4.5296 0.2926 C 0 0 0 0 0 0 7.6395 4.6680 -1.0430 C 0 0 0 0 0 0 8.7310 5.5040 -1.3425 C 0 0 0 0 0 0 9.2065 5.7075 -2.6474 C 0 0 0 0 0 0 10.2530 6.4958 -2.8965 N 0 0 0 0 0 0 10.7970 7.0698 -1.8415 C 0 0 0 0 0 0 10.4494 6.9567 -0.5779 N 0 0 0 0 0 0 9.3942 6.1651 -0.3132 C 0 0 0 0 0 0 9.0090 6.0292 0.9679 N 0 0 0 0 0 0 11.8654 7.8772 -2.0923 N 0 0 0 0 0 0 8.6632 5.1341 -3.7298 N 0 0 0 0 0 0 6.0833 3.5916 0.6130 C 0 0 0 0 0 0 4.7944 4.1415 0.2294 N 0 0 0 0 0 0 3.5897 3.5601 0.3897 C 0 0 0 0 0 0 2.4383 4.2619 -0.0216 C 0 0 0 0 0 0 1.1618 3.6854 0.1283 C 0 0 0 0 0 0 1.0185 2.3957 0.6815 C 0 0 0 0 0 0 2.1726 1.6998 1.1090 C 0 0 0 0 0 0 3.4495 2.2756 0.9603 C 0 0 0 0 0 0 -0.3510 1.7981 0.8478 C 0 0 0 0 0 0 -1.3245 2.5184 1.0759 O 0 0 0 0 0 0 -0.4035 0.4775 0.6914 N 0 0 0 0 0 0 -1.4348 -0.4274 1.1619 C 0 0 1 0 0 0 -2.2354 0.1036 1.6786 H 0 0 0 0 0 0 -1.9930 -1.2478 -0.0283 C 0 0 0 0 0 0 -2.7392 -0.3859 -1.0785 C 0 0 0 0 0 0 -3.3487 -1.1627 -2.2502 C 0 0 0 0 0 0 -3.0585 -2.3712 -2.3936 O 0 0 0 0 0 0 -0.6835 -1.3191 2.1718 C 0 0 0 0 0 0 0.5524 -1.4752 1.9852 O 0 0 0 0 0 0 4.9717 6.0295 7.1215 H 0 0 0 0 0 0 4.8695 4.2695 6.8768 H 0 0 0 0 0 0 5.4407 4.9238 8.4070 H 0 0 0 0 0 0 9.1159 4.7387 5.7723 H 0 0 0 0 0 0 9.6510 4.8151 3.3520 H 0 0 0 0 0 0 5.5250 5.6442 2.4706 H 0 0 0 0 0 0 4.9749 5.5598 4.8459 H 0 0 0 0 0 0 7.1121 4.1298 -1.8165 H 0 0 0 0 0 0 12.2993 7.7875 -2.9953 H 0 0 0 0 0 0 12.4318 8.1328 -1.3007 H 0 0 0 0 0 0 7.7928 4.6279 -3.7010 H 0 0 0 0 0 0 9.0078 5.3983 -4.6399 H 0 0 0 0 0 0 6.0771 3.3191 1.6688 H 0 0 0 0 0 0 6.2381 2.6582 0.0689 H 0 0 0 0 0 0 4.7910 5.0666 -0.1712 H 0 0 0 0 0 0 2.5154 5.2465 -0.4563 H 0 0 0 0 0 0 0.2802 4.2254 -0.1867 H 0 0 0 0 0 0 2.0803 0.7188 1.5593 H 0 0 0 0 0 0 4.3053 1.7097 1.2940 H 0 0 0 0 0 0 0.4723 -0.0342 0.6914 H 0 0 0 0 0 0 -1.1867 -1.7995 -0.5138 H 0 0 0 0 0 0 -2.6772 -2.0061 0.3545 H 0 0 0 0 0 0 -3.5420 0.1668 -0.5925 H 0 0 0 0 0 0 -2.0632 0.3557 -1.5009 H 0 0 0 0 0 0 -4.1024 -0.5177 -3.0137 O 0 5 0 0 0 0 -1.3162 -1.7573 3.1558 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 46 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 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 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 38 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 64 1 0 0 0 38 39 2 0 0 0 38 65 1 0 0 0 M CHG 2 64 -1 65 -1 M END > ZINC03935095 > 32_S_31_38_34_33 > -150.905 > 0.000148887 > 1 > 32_S_31_38_34_33 $$$$ ZINC03935098 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 7.2174 4.0883 4.9296 C 0 0 0 0 0 0 5.9603 4.6434 5.2335 C 0 0 0 0 0 0 5.2778 5.4023 4.2639 C 0 0 0 0 0 0 5.8450 5.6010 2.9902 C 0 0 0 0 0 0 7.0996 5.0314 2.6668 C 0 0 0 0 0 0 7.7813 4.2852 3.6534 C 0 0 0 0 0 0 7.6915 5.1962 1.3276 C 0 0 0 0 0 0 7.1324 4.6189 0.1674 C 0 0 0 0 0 0 7.7542 4.8811 -1.0607 C 0 0 0 0 0 0 8.9120 5.6823 -1.0773 C 0 0 0 0 0 0 9.6022 6.0063 -2.2555 C 0 0 0 0 0 0 10.7049 6.7566 -2.2376 N 0 0 0 0 0 0 11.0972 7.1629 -1.0462 C 0 0 0 0 0 0 10.5356 6.9379 0.1219 N 0 0 0 0 0 0 9.4212 6.1841 0.1174 C 0 0 0 0 0 0 8.8208 5.9352 1.2957 N 0 0 0 0 0 0 12.2248 7.9274 -1.0236 N 0 0 0 0 0 0 9.2182 5.5977 -3.4725 N 0 0 0 0 0 0 5.9122 3.7136 0.2062 C 0 0 0 0 0 0 4.6847 4.4024 -0.1463 N 0 0 0 0 0 0 3.4719 3.8334 -0.2934 C 0 0 0 0 0 0 2.3388 4.6675 -0.3786 C 0 0 0 0 0 0 1.0521 4.1100 -0.5166 C 0 0 0 0 0 0 0.8766 2.7105 -0.5622 C 0 0 0 0 0 0 2.0159 1.8766 -0.4947 C 0 0 0 0 0 0 3.3028 2.4322 -0.3572 C 0 0 0 0 0 0 -0.5022 2.1290 -0.7208 C 0 0 0 0 0 0 -1.3893 2.7699 -1.2870 O 0 0 0 0 0 0 -0.6795 0.9419 -0.1440 N 0 0 0 0 0 0 -1.9028 0.1850 0.0433 C 0 0 1 0 0 0 -2.7726 0.8344 -0.0645 H 0 0 0 0 0 0 -1.9849 -0.9824 -0.9733 C 0 0 0 0 0 0 -2.0829 -0.5415 -2.4533 C 0 0 0 0 0 0 -2.1676 -1.7147 -3.4307 C 0 0 0 0 0 0 -3.2001 -1.8070 -4.1321 O 0 0 0 0 0 0 -1.8302 -0.2751 1.5108 C 0 0 0 0 0 0 -0.6807 -0.4147 2.0040 O 0 0 0 0 0 0 5.1757 6.3519 2.0805 F 0 0 0 0 0 0 7.7457 3.5060 5.6709 H 0 0 0 0 0 0 5.5171 4.4874 6.2065 H 0 0 0 0 0 0 4.3127 5.8316 4.4895 H 0 0 0 0 0 0 8.7441 3.8568 3.4162 H 0 0 0 0 0 0 7.3400 4.4642 -1.9666 H 0 0 0 0 0 0 12.5224 8.3181 -1.9013 H 0 0 0 0 0 0 12.3995 8.4424 -0.1767 H 0 0 0 0 0 0 8.3251 5.1631 -3.6412 H 0 0 0 0 0 0 9.7185 5.9416 -4.2773 H 0 0 0 0 0 0 5.8012 3.2558 1.1904 H 0 0 0 0 0 0 6.0771 2.8934 -0.4941 H 0 0 0 0 0 0 4.6542 5.3809 0.1080 H 0 0 0 0 0 0 2.4400 5.7412 -0.3381 H 0 0 0 0 0 0 0.1867 4.7536 -0.5834 H 0 0 0 0 0 0 1.9040 0.8022 -0.5494 H 0 0 0 0 0 0 4.1433 1.7588 -0.3011 H 0 0 0 0 0 0 0.0103 0.5830 0.5095 H 0 0 0 0 0 0 -1.1229 -1.6391 -0.8473 H 0 0 0 0 0 0 -2.8559 -1.5933 -0.7333 H 0 0 0 0 0 0 -2.9521 0.1004 -2.5930 H 0 0 0 0 0 0 -1.2112 0.0477 -2.7320 H 0 0 0 0 0 0 -1.1843 -2.4857 -3.4976 O 0 5 0 0 0 0 -2.8998 -0.4117 2.1422 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 42 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 15 2 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 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 36 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 M CHG 2 60 -1 61 -1 M END > ZINC03935098 > 30_S_29_36_32_31 > -139.371 > 7.2106e-05 > 1 > 30_S_29_36_32_31 $$$$ ZINC03935099 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 8.0651 5.9796 3.8714 C 0 0 0 0 0 0 8.0969 5.7166 5.2555 C 0 0 0 0 0 0 7.9676 4.3948 5.7398 C 0 0 0 0 0 0 7.8008 3.3464 4.8061 C 0 0 0 0 0 0 7.7705 3.6154 3.4224 C 0 0 0 0 0 0 7.8989 4.9351 2.9367 C 0 0 0 0 0 0 7.8837 5.2232 1.4888 C 0 0 0 0 0 0 6.8289 4.8534 0.6249 C 0 0 0 0 0 0 6.9802 5.1399 -0.7416 C 0 0 0 0 0 0 8.1409 5.8069 -1.1763 C 0 0 0 0 0 0 8.3750 6.1412 -2.5194 C 0 0 0 0 0 0 9.4818 6.7825 -2.8975 N 0 0 0 0 0 0 10.3271 7.0795 -1.9303 C 0 0 0 0 0 0 10.2275 6.8132 -0.6456 N 0 0 0 0 0 0 9.1158 6.1663 -0.2520 C 0 0 0 0 0 0 8.9816 5.8743 1.0542 N 0 0 0 0 0 0 11.4575 7.7365 -2.3133 N 0 0 0 0 0 0 7.5236 5.8503 -3.5122 N 0 0 0 0 0 0 5.5778 4.1333 1.1134 C 0 0 0 0 0 0 4.3623 4.5540 0.4319 N 0 0 0 0 0 0 3.2140 3.8594 0.2995 C 0 0 0 0 0 0 2.1044 4.5045 -0.2838 C 0 0 0 0 0 0 0.8879 3.8159 -0.4569 C 0 0 0 0 0 0 0.7571 2.4733 -0.0434 C 0 0 0 0 0 0 1.8728 1.8258 0.5349 C 0 0 0 0 0 0 3.0894 2.5135 0.7110 C 0 0 0 0 0 0 -0.5392 1.7410 -0.2654 C 0 0 0 0 0 0 -1.3072 2.0913 -1.1630 O 0 0 0 0 0 0 -0.7951 0.7707 0.6095 N 0 0 0 0 0 0 -1.9944 -0.0278 0.7753 C 0 0 1 0 0 0 -2.8495 0.4735 0.3199 H 0 0 0 0 0 0 -1.8094 -1.4328 0.1465 C 0 0 0 0 0 0 -1.6159 -1.4320 -1.3889 C 0 0 0 0 0 0 -1.4279 -2.8312 -1.9764 C 0 0 0 0 0 0 -2.2936 -3.2386 -2.7832 O 0 0 0 0 0 0 -2.2123 -0.0498 2.2991 C 0 0 0 0 0 0 -1.1875 0.0796 3.0185 O 0 0 0 0 0 0 8.0183 4.1157 7.1901 N 0 3 0 0 0 0 7.9659 2.9469 7.5591 O 0 0 0 0 0 0 8.1276 5.0662 7.9595 O 0 5 0 0 0 0 8.1770 6.9931 3.5130 H 0 0 0 0 0 0 8.2282 6.5359 5.9474 H 0 0 0 0 0 0 7.6984 2.3269 5.1503 H 0 0 0 0 0 0 7.6522 2.7998 2.7232 H 0 0 0 0 0 0 6.2071 4.8494 -1.4380 H 0 0 0 0 0 0 11.6725 7.7281 -3.2961 H 0 0 0 0 0 0 12.2137 7.7532 -1.6496 H 0 0 0 0 0 0 6.7056 5.2756 -3.3839 H 0 0 0 0 0 0 7.7860 6.0672 -4.4613 H 0 0 0 0 0 0 5.4312 4.2960 2.1818 H 0 0 0 0 0 0 5.7439 3.0654 0.9708 H 0 0 0 0 0 0 4.2661 5.5477 0.2868 H 0 0 0 0 0 0 2.1703 5.5298 -0.6136 H 0 0 0 0 0 0 0.0436 4.3128 -0.9131 H 0 0 0 0 0 0 1.7998 0.7909 0.8413 H 0 0 0 0 0 0 3.9093 1.9775 1.1610 H 0 0 0 0 0 0 -0.2495 0.6881 1.4624 H 0 0 0 0 0 0 -0.9639 -1.9360 0.6178 H 0 0 0 0 0 0 -2.6827 -2.0403 0.3870 H 0 0 0 0 0 0 -2.4686 -0.9554 -1.8712 H 0 0 0 0 0 0 -0.7373 -0.8500 -1.6606 H 0 0 0 0 0 0 -0.4003 -3.4645 -1.6465 O 0 5 0 0 0 0 -3.3834 -0.1190 2.7287 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 36 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 33 61 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 38 39 2 0 0 0 38 40 1 0 0 0 M CHG 4 38 1 40 -1 62 -1 63 -1 M END > ZINC03935099 > 30_S_29_36_32_31 > -141.77 > 7.27738e-05 > 1 > 30_S_29_36_32_31 $$$$ ZINC03935101 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 4.9638 1.6818 -1.4929 C 0 0 0 0 0 0 3.5241 2.1554 -1.2654 C 0 0 0 0 0 0 3.2581 3.5379 -1.0827 C 0 0 0 0 0 0 1.9172 3.9388 -0.8849 C 0 0 0 0 0 0 0.9008 3.0639 -0.8485 N 0 0 0 0 0 0 1.1342 1.7559 -1.0150 C 0 0 0 0 0 0 2.4207 1.2463 -1.2274 C 0 0 0 0 0 0 2.4877 -0.1625 -1.3838 C 0 0 0 0 0 0 1.4064 -0.9409 -1.3362 N 0 0 0 0 0 0 0.2659 -0.3253 -1.1259 C 0 0 0 0 0 0 0.0540 0.9570 -0.9675 N 0 0 0 0 0 0 -0.8387 -1.1213 -1.0755 N 0 0 0 0 0 0 3.6036 -0.8716 -1.5923 N 0 0 0 0 0 0 1.4846 5.3414 -0.7075 C 0 0 0 0 0 0 0.7345 5.7210 0.4284 C 0 0 0 0 0 0 0.3224 7.0558 0.6135 C 0 0 0 0 0 0 0.6552 8.0326 -0.3435 C 0 0 0 0 0 0 1.3922 7.6693 -1.4859 C 0 0 0 0 0 0 1.7962 6.3319 -1.6664 C 0 0 0 0 0 0 4.3828 4.5731 -1.0485 C 0 0 0 0 0 0 4.9311 4.8624 -2.3644 N 0 0 0 0 0 0 6.0355 5.5828 -2.6403 C 0 0 0 0 0 0 6.7941 6.2064 -1.6252 C 0 0 0 0 0 0 7.9604 6.9261 -1.9509 C 0 0 0 0 0 0 8.3893 7.0289 -3.2939 C 0 0 0 0 0 0 7.6129 6.4269 -4.3067 C 0 0 0 0 0 0 6.4474 5.7051 -3.9827 C 0 0 0 0 0 0 9.6335 7.7934 -3.6553 C 0 0 0 0 0 0 9.7338 8.3390 -4.7555 O 0 0 0 0 0 0 10.6028 7.7466 -2.7437 N 0 0 0 0 0 0 11.9819 8.1834 -2.8499 C 0 0 1 0 0 0 12.2636 8.3090 -3.8963 H 0 0 0 0 0 0 12.1952 9.5119 -2.0808 C 0 0 0 0 0 0 11.4165 10.7183 -2.6578 C 0 0 0 0 0 0 11.6603 12.0208 -1.8940 C 0 0 0 0 0 0 12.1317 12.9855 -2.5371 O 0 0 0 0 0 0 12.7855 7.0007 -2.2781 C 0 0 0 0 0 0 12.2003 6.2742 -1.4330 O 0 0 0 0 0 0 5.0445 1.1580 -2.4453 H 0 0 0 0 0 0 5.7061 2.4749 -1.5391 H 0 0 0 0 0 0 5.2799 1.0216 -0.6854 H 0 0 0 0 0 0 -1.7268 -0.6556 -1.1613 H 0 0 0 0 0 0 -0.7400 -2.0508 -1.4467 H 0 0 0 0 0 0 4.5193 -0.4565 -1.5437 H 0 0 0 0 0 0 3.5470 -1.8778 -1.6025 H 0 0 0 0 0 0 0.4765 4.9715 1.1624 H 0 0 0 0 0 0 -0.2452 7.3290 1.4908 H 0 0 0 0 0 0 0.3490 9.0591 -0.2021 H 0 0 0 0 0 0 1.6561 8.4152 -2.2219 H 0 0 0 0 0 0 2.3678 6.0631 -2.5430 H 0 0 0 0 0 0 4.0500 5.5044 -0.5903 H 0 0 0 0 0 0 5.1732 4.2143 -0.3880 H 0 0 0 0 0 0 4.4589 4.4486 -3.1530 H 0 0 0 0 0 0 6.5048 6.1445 -0.5878 H 0 0 0 0 0 0 8.5307 7.4002 -1.1635 H 0 0 0 0 0 0 7.9275 6.5162 -5.3366 H 0 0 0 0 0 0 5.8829 5.2447 -4.7788 H 0 0 0 0 0 0 10.5484 7.0825 -1.9767 H 0 0 0 0 0 0 11.9286 9.3758 -1.0317 H 0 0 0 0 0 0 13.2595 9.7500 -2.0840 H 0 0 0 0 0 0 11.6835 10.8660 -3.7037 H 0 0 0 0 0 0 10.3457 10.5248 -2.6328 H 0 0 0 0 0 0 11.3366 12.0548 -0.6858 O 0 5 0 0 0 0 13.9288 6.7864 -2.7342 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 37 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 M CHG 2 63 -1 64 -1 M END > ZINC03935101 > 31_S_30_37_33_32 > -130.697 > 8.77148e-05 > 1 > 31_S_30_37_33_32 $$$$ ZINC03935106 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 7.3341 4.7416 -2.7645 C 0 0 0 0 0 0 7.5833 5.5880 -1.5126 C 0 0 0 0 0 0 6.8449 5.3249 -0.3309 C 0 0 0 0 0 0 7.0860 6.1336 0.8013 C 0 0 0 0 0 0 7.9552 7.1557 0.7891 N 0 0 0 0 0 0 8.6738 7.4085 -0.3127 C 0 0 0 0 0 0 8.5362 6.6544 -1.4856 C 0 0 0 0 0 0 9.3830 7.0492 -2.5532 C 0 0 0 0 0 0 10.2322 8.0718 -2.4549 N 0 0 0 0 0 0 10.2483 8.6933 -1.2980 C 0 0 0 0 0 0 9.5326 8.4397 -0.2315 N 0 0 0 0 0 0 11.1147 9.7401 -1.1979 N 0 0 0 0 0 0 9.4442 6.4641 -3.7554 N 0 0 0 0 0 0 6.3606 5.9714 2.0749 C 0 0 0 0 0 0 5.0034 6.3542 2.1615 C 0 0 0 0 0 0 4.2759 6.1812 3.3551 C 0 0 0 0 0 0 4.9052 5.6265 4.4846 C 0 0 0 0 0 0 6.2584 5.2450 4.4137 C 0 0 0 0 0 0 6.9822 5.4127 3.2166 C 0 0 0 0 0 0 8.2763 5.0114 3.1706 F 0 0 0 0 0 0 5.8232 4.1911 -0.2438 C 0 0 0 0 0 0 4.5698 4.5085 -0.9086 N 0 0 0 0 0 0 3.4637 3.7413 -0.9574 C 0 0 0 0 0 0 2.3261 4.2338 -1.6281 C 0 0 0 0 0 0 1.1502 3.4613 -1.6965 C 0 0 0 0 0 0 1.0898 2.1892 -1.0885 C 0 0 0 0 0 0 2.2370 1.6918 -0.4288 C 0 0 0 0 0 0 3.4138 2.4629 -0.3594 C 0 0 0 0 0 0 -0.1681 1.3690 -1.1861 C 0 0 0 0 0 0 -0.9420 1.5245 -2.1322 O 0 0 0 0 0 0 -0.3899 0.5552 -0.1560 N 0 0 0 0 0 0 -1.5643 -0.2392 0.1506 C 0 0 1 0 0 0 -2.4313 0.1396 -0.3923 H 0 0 0 0 0 0 -1.3275 -1.7289 -0.2070 C 0 0 0 0 0 0 -1.1204 -2.0033 -1.7159 C 0 0 0 0 0 0 -0.8967 -3.4812 -2.0389 C 0 0 0 0 0 0 -1.7300 -4.0399 -2.7872 O 0 0 0 0 0 0 -1.7971 0.0120 1.6517 C 0 0 0 0 0 0 -0.7854 0.3081 2.3394 O 0 0 0 0 0 0 7.0761 5.3792 -3.6100 H 0 0 0 0 0 0 8.2176 4.1521 -3.0086 H 0 0 0 0 0 0 6.5097 4.0377 -2.6785 H 0 0 0 0 0 0 10.9730 10.3626 -0.4197 H 0 0 0 0 0 0 11.4744 10.1125 -2.0600 H 0 0 0 0 0 0 10.1909 6.7418 -4.3729 H 0 0 0 0 0 0 9.0353 5.5578 -3.9100 H 0 0 0 0 0 0 4.5133 6.7636 1.2904 H 0 0 0 0 0 0 3.2323 6.4605 3.3978 H 0 0 0 0 0 0 4.3471 5.4821 5.3985 H 0 0 0 0 0 0 6.7442 4.8088 5.2735 H 0 0 0 0 0 0 5.6130 3.9340 0.7947 H 0 0 0 0 0 0 6.2490 3.2824 -0.6711 H 0 0 0 0 0 0 4.5043 5.4146 -1.3452 H 0 0 0 0 0 0 2.3379 5.2050 -2.0980 H 0 0 0 0 0 0 0.2813 3.8407 -2.2149 H 0 0 0 0 0 0 2.2171 0.7106 0.0260 H 0 0 0 0 0 0 4.2654 2.0499 0.1584 H 0 0 0 0 0 0 0.1521 0.6486 0.6981 H 0 0 0 0 0 0 -0.4703 -2.1079 0.3513 H 0 0 0 0 0 0 -2.1826 -2.3108 0.1388 H 0 0 0 0 0 0 -1.9797 -1.6428 -2.2803 H 0 0 0 0 0 0 -0.2532 -1.4588 -2.0848 H 0 0 0 0 0 0 0.1260 -4.0288 -1.5698 O 0 5 0 0 0 0 -2.9697 -0.0179 2.0820 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 38 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 38 39 2 0 0 0 38 64 1 0 0 0 M CHG 2 63 -1 64 -1 M END > ZINC03935106 > 32_S_31_38_34_33 > -121.338 > 0.000115893 > 1 > 32_S_31_38_34_33 $$$$ ZINC03935108 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -2.4488 -2.0914 2.2180 C 0 0 0 0 0 0 -2.0041 -3.0044 1.0698 C 0 0 0 0 0 0 -2.5267 -2.8023 -0.2351 C 0 0 0 0 0 0 -2.0919 -3.6630 -1.2669 C 0 0 0 0 0 0 -1.2246 -4.6635 -1.0562 N 0 0 0 0 0 0 -0.7201 -4.8679 0.1680 C 0 0 0 0 0 0 -1.0709 -4.0708 1.2635 C 0 0 0 0 0 0 -0.4448 -4.4268 2.4865 C 0 0 0 0 0 0 0.4111 -5.4445 2.5824 N 0 0 0 0 0 0 0.6485 -6.1020 1.4710 C 0 0 0 0 0 0 0.1421 -5.8925 0.2815 N 0 0 0 0 0 0 1.5238 -7.1412 1.5706 N 0 0 0 0 0 0 -0.6268 -3.8148 3.6627 N 0 0 0 0 0 0 -2.5197 -3.5594 -2.6782 C 0 0 0 0 0 0 -3.0928 -4.6705 -3.3344 C 0 0 0 0 0 0 -3.4860 -4.5930 -4.6856 C 0 0 0 0 0 0 -3.3104 -3.3973 -5.4186 C 0 0 0 0 0 0 -2.7384 -2.2821 -4.7648 C 0 0 0 0 0 0 -2.3451 -2.3665 -3.4138 C 0 0 0 0 0 0 -3.7059 -3.3202 -6.8403 N 0 3 0 0 0 0 -3.4689 -2.2851 -7.4546 O 0 0 0 0 0 0 -4.2378 -4.3036 -7.3476 O 0 5 0 0 0 0 -3.5687 -1.7217 -0.5209 C 0 0 0 0 0 0 -3.0052 -0.3808 -0.5385 N 0 0 0 0 0 0 -3.6769 0.7797 -0.4076 C 0 0 0 0 0 0 -5.0874 0.8256 -0.3467 C 0 0 0 0 0 0 -5.7496 2.0531 -0.1518 C 0 0 0 0 0 0 -5.0134 3.2514 -0.0134 C 0 0 0 0 0 0 -3.6071 3.2061 -0.1149 C 0 0 0 0 0 0 -2.9427 1.9786 -0.3048 C 0 0 0 0 0 0 -5.7089 4.5649 0.2145 C 0 0 0 0 0 0 -5.2229 5.6131 -0.2134 O 0 0 0 0 0 0 -6.8023 4.4885 0.9701 N 0 0 0 0 0 0 -7.5661 5.5595 1.5805 C 0 0 1 0 0 0 -7.0095 6.4973 1.5526 H 0 0 0 0 0 0 -8.9296 5.7250 0.8636 C 0 0 0 0 0 0 -8.8226 6.1831 -0.6104 C 0 0 0 0 0 0 -10.1804 6.3305 -1.2977 C 0 0 0 0 0 0 -10.5026 7.4719 -1.6975 O 0 0 0 0 0 0 -7.6990 5.1192 3.0505 C 0 0 0 0 0 0 -7.6717 3.8811 3.2761 O 0 0 0 0 0 0 -2.9377 -2.6724 3.0002 H 0 0 0 0 0 0 -1.5916 -1.5651 2.6375 H 0 0 0 0 0 0 -3.1560 -1.3135 1.9407 H 0 0 0 0 0 0 1.7273 -7.4739 2.4978 H 0 0 0 0 0 0 1.5365 -7.7932 0.8041 H 0 0 0 0 0 0 -1.1735 -2.9745 3.7559 H 0 0 0 0 0 0 -0.0798 -4.1059 4.4578 H 0 0 0 0 0 0 -3.2206 -5.5946 -2.7890 H 0 0 0 0 0 0 -3.9184 -5.4610 -5.1619 H 0 0 0 0 0 0 -2.5979 -1.3536 -5.2999 H 0 0 0 0 0 0 -1.9082 -1.5036 -2.9313 H 0 0 0 0 0 0 -4.3562 -1.7909 0.2305 H 0 0 0 0 0 0 -4.0798 -1.9016 -1.4664 H 0 0 0 0 0 0 -1.9996 -0.3128 -0.5155 H 0 0 0 0 0 0 -5.6857 -0.0676 -0.4356 H 0 0 0 0 0 0 -6.8300 2.0747 -0.1004 H 0 0 0 0 0 0 -3.0417 4.1228 -0.0266 H 0 0 0 0 0 0 -1.8649 1.9742 -0.3564 H 0 0 0 0 0 0 -6.9936 3.6381 1.4916 H 0 0 0 0 0 0 -9.4876 4.7888 0.9135 H 0 0 0 0 0 0 -9.5280 6.4530 1.4127 H 0 0 0 0 0 0 -8.2912 7.1324 -0.6669 H 0 0 0 0 0 0 -8.2436 5.4657 -1.1891 H 0 0 0 0 0 0 -10.8666 5.2957 -1.4528 O 0 5 0 0 0 0 -7.7486 6.0043 3.9309 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 60 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 40 1 0 0 0 36 37 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 37 38 1 0 0 0 37 63 1 0 0 0 37 64 1 0 0 0 38 39 2 0 0 0 38 65 1 0 0 0 40 41 2 0 0 0 40 66 1 0 0 0 M CHG 4 20 1 22 -1 65 -1 66 -1 M END > ZINC03935108 > 34_S_33_40_36_35 > -124.379 > 9.31128e-05 > 1 > 34_S_33_40_36_35 $$$$ ZINC03935265 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.8293 -1.3015 2.9628 C 0 0 0 0 0 0 -4.1057 -0.1288 3.2861 O 0 0 0 0 0 0 -3.4226 0.2888 2.1326 N 0 0 0 0 0 0 -2.7704 1.3802 2.2731 C 0 0 0 0 0 0 -1.9864 1.9191 1.1247 C 0 0 0 0 0 0 -2.6186 2.3254 -0.0284 C 0 0 0 0 0 0 -1.5284 3.1217 -1.1312 S 0 0 0 0 0 0 -0.2292 2.8186 0.0073 C 0 0 0 0 0 0 -0.5975 2.1314 1.0860 N 0 0 0 0 0 0 1.0500 3.2640 -0.2067 N 0 0 0 0 0 0 -2.7680 2.3064 3.4993 C 0 0 0 0 0 0 -3.7815 2.6121 4.1322 O 0 0 0 0 0 0 -1.5741 2.8601 3.7408 N 0 0 0 0 0 0 -1.4070 4.2620 4.0981 C 0 0 1 0 0 0 -2.0638 4.6373 4.8832 H 0 0 0 0 0 0 0.0683 4.6161 4.2868 C 0 0 2 0 0 0 0.2344 5.3083 5.1145 H 0 0 0 0 0 0 0.0414 5.2902 2.9897 N 0 0 0 0 0 0 -1.3188 5.1068 2.8212 C 0 0 0 0 0 0 -2.0967 5.3602 1.9272 O 0 0 0 0 0 0 1.0848 5.6791 2.1355 C 0 0 0 0 0 0 2.3699 5.3066 2.3987 C 0 0 0 0 0 0 2.7138 4.4602 3.6299 C 0 0 0 0 0 0 1.3898 3.3621 4.2036 S 0 0 0 0 0 0 3.4450 5.6830 1.4795 C 0 0 0 0 0 0 4.7659 5.5917 1.7366 C 0 0 0 0 0 0 5.8592 5.9491 0.8124 C 0 0 0 0 0 0 5.6229 6.4427 -0.4948 C 0 0 0 0 0 0 6.6955 6.7721 -1.3472 C 0 0 0 0 0 0 8.0185 6.6099 -0.8981 C 0 0 0 0 0 0 8.2617 6.1217 0.3939 C 0 0 0 0 0 0 7.1943 5.7915 1.2483 C 0 0 0 0 0 0 9.5599 5.9859 0.7725 O 0 0 0 0 0 0 9.0878 6.9172 -1.6920 O 0 0 0 0 0 0 0.6021 6.5674 0.9368 C 0 0 0 0 0 0 0.0624 7.6499 1.2454 O 0 0 0 0 0 0 -5.5594 -1.1116 2.1743 H 0 0 0 0 0 0 -5.3705 -1.6485 3.8429 H 0 0 0 0 0 0 -4.1631 -2.1033 2.6403 H 0 0 0 0 0 0 -3.6712 2.2758 -0.2559 H 0 0 0 0 0 0 1.5922 3.2588 0.6416 H 0 0 0 0 0 0 1.0135 4.2474 -0.5141 H 0 0 0 0 0 0 -0.8083 2.5169 3.1684 H 0 0 0 0 0 0 2.9924 5.1326 4.4412 H 0 0 0 0 0 0 3.5717 3.8214 3.4249 H 0 0 0 0 0 0 3.1556 6.0515 0.5099 H 0 0 0 0 0 0 5.0862 5.2332 2.7021 H 0 0 0 0 0 0 4.6183 6.5779 -0.8680 H 0 0 0 0 0 0 6.4830 7.1460 -2.3373 H 0 0 0 0 0 0 7.4063 5.4174 2.2386 H 0 0 0 0 0 0 10.0574 6.2752 0.0163 H 0 0 0 0 0 0 8.8167 7.2370 -2.5389 H 0 0 0 0 0 0 0.8255 6.0984 -0.2035 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 34 52 1 0 0 0 35 36 2 0 0 0 35 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC03935265 > 14_R_13_16_19_15 > 16_R_24_18_14_17 > -11.3818 > 0.000158965 > 1 > 14_R_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC03935274 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.1261 -2.5165 0.5435 C 0 0 0 0 0 0 -0.2888 -1.5103 0.0206 S 0 0 0 0 0 0 0.4551 0.0064 -0.5270 C 0 0 0 0 0 0 1.4050 0.1184 -1.4866 C 0 0 0 0 0 0 1.9397 1.3884 -1.6583 N 0 0 0 0 0 0 2.4460 2.3326 -0.6681 C 0 0 1 0 0 0 3.4531 2.0742 -0.3355 H 0 0 0 0 0 0 2.4606 3.4035 -1.7659 C 0 0 1 0 0 0 3.4569 3.7911 -1.9809 H 0 0 0 0 0 0 1.9664 2.2829 -2.6991 C 0 0 0 0 0 0 1.6052 2.2073 -3.8549 O 0 0 0 0 0 0 1.4347 4.4137 -1.5430 N 0 0 0 0 0 0 1.2585 5.4762 -2.3392 C 0 0 0 0 0 0 2.1402 5.9120 -3.0831 O 0 0 0 0 0 0 -0.1852 5.9823 -2.3625 C 0 0 0 0 0 0 -0.5896 7.1739 -2.1423 N 0 0 0 0 0 0 0.4097 8.0656 -1.7064 O 0 0 0 0 0 0 -0.2079 9.3380 -1.4912 C 0 0 0 0 0 0 0.7555 10.3945 -0.9265 C 0 0 0 0 0 0 1.3192 10.1525 0.1649 O 0 0 0 0 0 0 -1.1794 4.9512 -2.7938 C 0 0 0 0 0 0 -2.1988 5.2716 -3.6654 C 0 0 0 0 0 0 -3.1832 3.8932 -4.0823 S 0 0 0 0 0 0 -2.1899 2.9224 -3.0112 C 0 0 0 0 0 0 -1.2438 3.6079 -2.3858 N 0 0 0 0 0 0 -2.3849 1.5720 -2.8363 N 0 0 0 0 0 0 1.2803 2.3524 0.7707 S 0 0 0 0 0 0 -0.0592 1.2456 0.1985 C 0 0 0 0 0 0 2.1253 -0.9722 -2.3533 C 0 0 0 0 0 0 1.4613 -1.9862 -2.6576 O 0 0 0 0 0 0 1.6716 -2.9070 -0.3140 H 0 0 0 0 0 0 1.8110 -1.9194 1.1449 H 0 0 0 0 0 0 0.7836 -3.3631 1.1362 H 0 0 0 0 0 0 0.6398 4.0993 -1.0043 H 0 0 0 0 0 0 -0.6240 9.7135 -2.4266 H 0 0 0 0 0 0 -1.0287 9.2440 -0.7800 H 0 0 0 0 0 0 -2.3918 6.2395 -4.1028 H 0 0 0 0 0 0 -1.5693 1.0801 -2.4886 H 0 0 0 0 0 0 -2.8151 1.0889 -3.6079 H 0 0 0 0 0 0 -0.6715 0.9647 1.0550 H 0 0 0 0 0 0 -0.7068 1.7960 -0.4805 H 0 0 0 0 0 0 0.8474 11.4737 -1.5566 O 0 5 0 0 0 0 3.3291 -0.7498 -2.6167 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 28 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 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 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 29 30 2 0 0 0 29 43 1 0 0 0 M CHG 2 42 -1 43 -1 M END > ZINC03935274 > 6_R_27_5_8_7 > 8_R_12_6_10_9 > 52.9357 > 5.28207e-05 > 1 > 6_R_27_5_8_7 > 8_R_12_6_10_9 $$$$ ZINC03935281 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.3774 -1.0482 0.0474 C 0 0 0 0 0 0 -3.6979 -0.8434 0.5371 C 0 0 0 0 0 0 -4.0338 0.3448 0.9775 N 0 0 0 0 0 0 -2.6915 1.3491 0.7981 S 0 0 0 0 0 0 -1.6637 0.1133 0.1278 C 0 0 0 0 0 0 0.0104 0.3972 -0.3374 S 0 0 0 0 0 0 0.3488 2.1529 -0.0022 C 0 0 0 0 0 0 1.7242 2.5993 -0.4902 C 0 0 0 0 0 0 1.9087 3.5547 -1.4359 C 0 0 0 0 0 0 3.2008 3.8776 -1.8662 N 0 0 0 0 0 0 4.4770 3.1994 -1.6459 C 0 0 1 0 0 0 4.6297 2.3607 -2.3275 H 0 0 0 0 0 0 5.1953 4.4728 -2.1020 C 0 0 1 0 0 0 5.8330 4.3378 -2.9758 H 0 0 0 0 0 0 3.7852 5.0226 -2.3704 C 0 0 0 0 0 0 3.3459 6.0917 -2.7355 O 0 0 0 0 0 0 5.8091 5.1641 -0.9752 N 0 0 0 0 0 0 6.3944 6.3637 -1.0896 C 0 0 0 0 0 0 6.9801 6.7282 -2.1117 O 0 0 0 0 0 0 6.0580 7.2958 0.0773 C 0 0 0 0 0 0 6.8580 8.0232 0.7549 N 0 0 0 0 0 0 8.2208 7.8162 0.4605 O 0 0 0 0 0 0 8.9905 8.6532 1.3282 C 0 0 0 0 0 0 10.5074 8.4480 1.1788 C 0 0 0 0 0 0 10.9671 7.2972 1.3593 O 0 0 0 0 0 0 4.5911 7.3824 0.3260 C 0 0 0 0 0 0 3.8879 8.5228 0.0107 C 0 0 0 0 0 0 2.1651 8.3000 0.1675 S 0 0 0 0 0 0 2.4741 6.6621 0.7155 C 0 0 0 0 0 0 3.7639 6.3554 0.8155 N 0 0 0 0 0 0 1.4664 5.7774 1.0122 N 0 0 0 0 0 0 4.4938 2.6446 0.0967 S 0 0 0 0 0 0 2.8744 1.8212 0.1491 C 0 0 0 0 0 0 0.7776 4.3598 -2.1465 C 0 0 0 0 0 0 0.7185 4.2455 -3.3883 O 0 0 0 0 0 0 -4.6468 -1.8169 0.5869 O 0 0 0 0 0 0 -2.0141 -1.9903 -0.3307 H 0 0 0 0 0 0 -0.4506 2.7338 -0.4569 H 0 0 0 0 0 0 0.2833 2.3347 1.0704 H 0 0 0 0 0 0 5.3460 4.9839 -0.0921 H 0 0 0 0 0 0 8.7601 9.7014 1.1355 H 0 0 0 0 0 0 8.7422 8.4476 2.3695 H 0 0 0 0 0 0 4.2863 9.4466 -0.3779 H 0 0 0 0 0 0 1.8282 4.8392 1.0541 H 0 0 0 0 0 0 0.7599 5.7750 0.2652 H 0 0 0 0 0 0 2.6406 1.6190 1.1942 H 0 0 0 0 0 0 2.9558 0.8572 -0.3528 H 0 0 0 0 0 0 -5.4220 -1.3905 0.9170 H 0 0 0 0 0 0 11.2015 9.4691 0.9645 O 0 5 0 0 0 0 0.0226 5.0003 -1.3788 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 33 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 44 1 0 0 0 31 45 1 0 0 0 32 33 1 0 0 0 33 46 1 0 0 0 33 47 1 0 0 0 34 35 2 0 0 0 34 50 1 0 0 0 36 48 1 0 0 0 M CHG 2 49 -1 50 -1 M END > ZINC03935281 > 11_R_32_10_13_12 > 13_R_17_11_15_14 > 28.9404 > 7.68055e-05 > 1 > 11_R_32_10_13_12 > 13_R_17_11_15_14 $$$$ ZINC03935379 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.7804 -5.0828 0.0695 C 0 0 0 0 0 0 3.8675 -4.0382 -0.1661 C 0 0 0 0 0 0 5.0119 -4.4310 -0.4041 O 0 0 0 0 0 0 3.4880 -2.5903 -0.0961 C 0 0 0 0 0 0 2.1503 -2.2222 0.1890 C 0 0 0 0 0 0 1.7651 -0.8706 0.2607 C 0 0 0 0 0 0 2.7122 0.1583 0.0474 C 0 0 0 0 0 0 4.0431 -0.2023 -0.2363 C 0 0 0 0 0 0 4.4389 -1.5531 -0.3093 C 0 0 0 0 0 0 5.7534 -1.8123 -0.5890 O 0 0 0 0 0 0 2.4187 1.5043 0.0982 O 0 0 0 0 0 0 1.0760 1.8775 0.4019 C 0 0 0 0 0 0 0.8725 3.3881 0.4417 C 0 0 0 0 0 0 -0.3676 3.9304 0.5227 C 0 0 0 0 0 0 -0.5084 5.3117 0.4656 N 0 0 0 0 0 0 0.3225 6.3072 -0.1885 C 0 0 1 0 0 0 0.2863 6.2463 -1.2774 H 0 0 0 0 0 0 -0.5982 7.3863 0.3934 C 0 0 1 0 0 0 -1.2308 7.8611 -0.3577 H 0 0 0 0 0 0 -1.2564 6.2355 1.1612 C 0 0 0 0 0 0 -2.0353 6.1537 2.0872 O 0 0 0 0 0 0 0.1138 8.2943 1.2843 N 0 0 0 0 0 0 -0.3512 9.4727 1.7095 C 0 0 0 0 0 0 -1.3454 10.0075 1.2090 O 0 0 0 0 0 0 0.4125 10.1278 2.8845 C 0 0 0 0 0 0 0.1652 11.2875 3.3825 N 0 0 0 0 0 0 -0.9084 11.9876 2.7150 O 0 0 0 0 0 0 1.4872 9.3084 3.5389 C 0 0 0 0 0 0 1.6748 9.3598 4.9043 C 0 0 0 0 0 0 2.9616 8.3172 5.4495 S 0 0 0 0 0 0 3.2304 7.8634 3.7783 C 0 0 0 0 0 0 2.4262 8.4703 2.9156 N 0 0 0 0 0 0 4.1852 6.9504 3.4001 N 0 0 0 0 0 0 2.0173 6.0286 0.4523 S 0 0 0 0 0 0 2.1546 4.2132 0.2746 C 0 0 0 0 0 0 -1.7349 3.1551 0.5059 C 0 0 0 0 0 0 -2.6764 3.7296 -0.0832 O 0 0 0 0 0 0 1.9866 -4.9782 -0.6697 H 0 0 0 0 0 0 3.1983 -6.0855 -0.0159 H 0 0 0 0 0 0 2.3565 -4.9716 1.0671 H 0 0 0 0 0 0 1.3839 -2.9624 0.3600 H 0 0 0 0 0 0 0.7299 -0.6482 0.4812 H 0 0 0 0 0 0 4.7732 0.5764 -0.4009 H 0 0 0 0 0 0 5.9264 -2.7485 -0.6188 H 0 0 0 0 0 0 0.4114 1.4574 -0.3548 H 0 0 0 0 0 0 0.7961 1.4757 1.3771 H 0 0 0 0 0 0 0.9602 7.9223 1.7070 H 0 0 0 0 0 0 -1.2451 11.3456 2.0823 H 0 0 0 0 0 0 1.1126 9.9482 5.6142 H 0 0 0 0 0 0 4.0421 6.5442 2.4847 H 0 0 0 0 0 0 4.4873 6.2917 4.1005 H 0 0 0 0 0 0 2.9003 3.8632 0.9884 H 0 0 0 0 0 0 2.5478 4.0061 -0.7208 H 0 0 0 0 0 0 -1.7280 2.0002 0.9846 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 35 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 34 35 1 0 0 0 35 52 1 0 0 0 35 53 1 0 0 0 36 37 2 0 0 0 36 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC03935379 > 16_R_34_15_18_17 > 18_R_22_16_20_19 > 14.3545 > 0.000128418 > 1 > 16_R_34_15_18_17 > 18_R_22_16_20_19 $$$$ ZINC03935382 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.7706 1.8756 -0.5201 C 0 0 0 0 0 0 3.1199 1.5452 -0.7485 C 0 0 0 0 0 0 4.0857 2.5671 -0.8437 C 0 0 0 0 0 0 3.6966 3.9153 -0.7098 C 0 0 0 0 0 0 2.3493 4.2591 -0.4805 C 0 0 0 0 0 0 1.3851 3.2236 -0.3865 C 0 0 0 0 0 0 2.0613 5.6010 -0.3627 O 0 0 0 0 0 0 0.7052 5.9708 -0.1203 C 0 0 0 0 0 0 0.5169 7.4798 -0.0002 C 0 0 0 0 0 0 -0.7187 8.0383 0.0132 C 0 0 0 0 0 0 -0.8397 9.4237 0.0297 N 0 0 0 0 0 0 0.0637 10.4472 -0.4684 C 0 0 1 0 0 0 0.1286 10.4680 -1.5575 H 0 0 0 0 0 0 -0.8890 11.5020 0.1057 C 0 0 1 0 0 0 -1.4331 12.0595 -0.6577 H 0 0 0 0 0 0 -1.6425 10.3122 0.7108 C 0 0 0 0 0 0 -2.5107 10.1790 1.5473 O 0 0 0 0 0 0 -0.2507 12.3025 1.1403 N 0 0 0 0 0 0 -0.7494 13.4314 1.6560 C 0 0 0 0 0 0 -1.6446 14.0651 1.0918 O 0 0 0 0 0 0 -0.1587 13.8179 3.0345 C 0 0 0 0 0 0 -0.1291 14.9819 3.5782 N 0 0 0 0 0 0 -0.5837 16.0136 2.6929 O 0 0 0 0 0 0 0.3483 12.6686 3.8481 C 0 0 0 0 0 0 -0.0930 12.4683 5.1379 C 0 0 0 0 0 0 0.5927 11.0389 5.8642 S 0 0 0 0 0 0 1.4972 10.7820 4.3839 C 0 0 0 0 0 0 1.3042 11.7145 3.4608 N 0 0 0 0 0 0 2.3272 9.7025 4.1981 N 0 0 0 0 0 0 1.6873 10.0873 0.3039 S 0 0 0 0 0 0 1.8178 8.2915 -0.0102 C 0 0 0 0 0 0 -2.0868 7.2849 -0.1568 C 0 0 0 0 0 0 -2.9656 7.8950 -0.8036 O 0 0 0 0 0 0 5.4802 2.2320 -1.0794 C 0 0 0 0 0 0 6.5904 1.9633 -1.2669 N 0 0 0 0 0 0 1.0246 1.0976 -0.4470 H 0 0 0 0 0 0 3.4096 0.5089 -0.8505 H 0 0 0 0 0 0 4.4338 4.7019 -0.7827 H 0 0 0 0 0 0 0.3395 3.4388 -0.2129 H 0 0 0 0 0 0 0.0860 5.6047 -0.9409 H 0 0 0 0 0 0 0.3607 5.5141 0.8090 H 0 0 0 0 0 0 0.4799 11.8268 1.6624 H 0 0 0 0 0 0 -0.6501 16.7644 3.2640 H 0 0 0 0 0 0 -0.8056 13.0683 5.6823 H 0 0 0 0 0 0 2.5241 9.5003 3.2273 H 0 0 0 0 0 0 2.1060 8.8819 4.7405 H 0 0 0 0 0 0 2.5063 7.8748 0.7248 H 0 0 0 0 0 0 2.2791 8.1573 -0.9887 H 0 0 0 0 0 0 -2.1333 6.1125 0.2749 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 33 2 0 0 0 32 49 1 0 0 0 34 35 3 0 0 0 M CHG 1 49 -1 M END > ZINC03935382 > 12_R_30_11_14_13 > 14_R_18_12_16_15 > 8.9038 > 4.52452e-05 > 1 > 12_R_30_11_14_13 > 14_R_18_12_16_15 $$$$ ZINC03935389 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.9204 3.8930 2.6463 C 0 0 0 0 0 0 -1.5786 2.6161 2.3028 C 0 0 0 0 0 0 -0.1836 2.5477 2.5861 C 0 0 0 0 0 0 0.3000 3.6888 3.0610 N 0 0 0 0 0 0 -0.7721 4.5033 3.0943 N 0 0 0 0 0 0 -0.7064 5.4574 3.4205 H 0 0 0 0 0 0 -2.4608 1.5272 1.7565 C 0 0 0 0 0 0 -3.3294 0.7259 3.1376 S 0 0 0 0 0 0 -4.9474 0.2966 2.5241 C 0 0 0 0 0 0 -5.2002 -0.2582 1.3091 C 0 0 0 0 0 0 -6.5208 -0.5590 0.9483 N 0 0 0 0 0 0 -7.7868 -0.2457 1.6125 C 0 0 1 0 0 0 -8.1504 0.7538 1.3664 H 0 0 0 0 0 0 -8.4559 -1.3373 0.7764 C 0 0 1 0 0 0 -9.2880 -0.9880 0.1648 H 0 0 0 0 0 0 -7.0973 -1.4599 0.0735 C 0 0 0 0 0 0 -6.6658 -2.1857 -0.7955 O 0 0 0 0 0 0 -8.7047 -2.5333 1.5684 N 0 0 0 0 0 0 -9.2636 -3.6387 1.0639 C 0 0 0 0 0 0 -10.1619 -3.6042 0.2190 O 0 0 0 0 0 0 -8.5810 -4.9364 1.5355 C 0 0 0 0 0 0 -9.1321 -6.0695 1.7749 N 0 0 0 0 0 0 -10.5630 -5.9951 1.7091 O 0 0 0 0 0 0 -7.0931 -4.8285 1.5888 C 0 0 0 0 0 0 -6.3068 -5.5471 0.7176 C 0 0 0 0 0 0 -4.6264 -5.0956 0.8220 S 0 0 0 0 0 0 -5.0548 -3.9752 2.1016 C 0 0 0 0 0 0 -6.3430 -3.9943 2.4355 N 0 0 0 0 0 0 -4.1300 -3.1537 2.6935 N 0 0 0 0 0 0 -7.5161 -0.4175 3.4120 S 0 0 0 0 0 0 -6.0390 0.6289 3.5356 C 0 0 0 0 0 0 -4.1530 -0.6328 0.2161 C 0 0 0 0 0 0 -3.2914 -1.4723 0.5600 O 0 0 0 0 0 0 -2.8730 4.4011 2.6072 H 0 0 0 0 0 0 0.4843 1.7073 2.4599 H 0 0 0 0 0 0 -3.1921 1.9329 1.0567 H 0 0 0 0 0 0 -1.8868 0.7762 1.2122 H 0 0 0 0 0 0 -7.9852 -2.6896 2.2688 H 0 0 0 0 0 0 -10.8179 -6.9042 1.7660 H 0 0 0 0 0 0 -6.6291 -6.2550 -0.0284 H 0 0 0 0 0 0 -4.5627 -2.3966 3.1966 H 0 0 0 0 0 0 -3.5542 -2.7138 1.9603 H 0 0 0 0 0 0 -5.6462 0.5481 4.5494 H 0 0 0 0 0 0 -6.3327 1.6677 3.3868 H 0 0 0 0 0 0 -4.2292 0.0227 -0.8436 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 41 1 0 0 0 29 42 1 0 0 0 30 31 1 0 0 0 31 43 1 0 0 0 31 44 1 0 0 0 32 33 2 0 0 0 32 45 1 0 0 0 M CHG 1 45 -1 M END > ZINC03935389 > 12_R_30_11_14_13 > 14_R_18_12_16_15 > 13.3409 > 0.000141415 > 1 > 12_R_30_11_14_13 > 14_R_18_12_16_15 $$$$ ZINC03939226 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 8.3245 6.1353 -1.8374 C 0 0 0 0 0 0 7.0552 5.5726 -1.5596 O 0 0 0 0 0 0 7.1577 4.8268 -0.3748 N 0 0 0 0 0 0 6.0433 4.3769 0.0714 C 0 0 0 0 0 0 6.0556 3.4866 1.2883 C 0 0 0 0 0 0 7.2399 3.1696 1.9256 C 0 0 0 0 0 0 7.0145 2.1487 3.3219 S 0 0 0 0 0 0 5.2947 2.1763 2.9980 C 0 0 0 0 0 0 4.9584 2.8779 1.9258 N 0 0 0 0 0 0 4.3746 1.5278 3.7884 N 0 0 0 0 0 0 4.6585 4.6879 -0.5244 C 0 0 0 0 0 0 4.3025 5.8164 -0.8680 O 0 0 0 0 0 0 3.8549 3.6231 -0.6213 N 0 0 0 0 0 0 2.4236 3.6893 -0.8757 C 0 0 1 0 0 0 2.1081 4.4473 -1.5941 H 0 0 0 0 0 0 1.8589 2.2949 -1.1715 C 0 0 2 0 0 0 1.2000 2.2938 -2.0423 H 0 0 0 0 0 0 1.1208 2.3786 0.0808 N 0 0 0 0 0 0 1.5997 3.6199 0.4199 C 0 0 0 0 0 0 1.5014 4.2668 1.4401 O 0 0 0 0 0 0 0.4661 1.3878 0.7921 C 0 0 0 0 0 0 1.1650 0.2570 1.0410 C 0 0 0 0 0 0 2.6255 0.1619 0.6019 C 0 0 0 0 0 0 2.8766 0.7435 -1.1153 S 0 0 0 0 0 0 0.6002 -0.9596 1.7753 C 0 0 0 0 0 0 -0.5574 -1.5772 1.0691 N 0 3 0 0 0 0 -0.5398 -1.7010 -0.2900 C 0 0 0 0 0 0 -1.5916 -2.3404 -0.9896 C 0 0 0 0 0 0 -2.6858 -2.8846 -0.2718 C 0 0 0 0 0 0 -2.6582 -2.7539 1.1303 C 0 0 0 0 0 0 -1.5925 -2.1238 1.7696 C 0 0 0 0 0 0 -1.7858 -2.0961 3.2677 C 0 0 0 0 0 0 -3.0345 -2.9808 3.4984 C 0 0 0 0 0 0 -3.6958 -3.2195 2.1201 C 0 0 0 0 0 0 -3.8013 -3.5032 -0.8915 N 0 0 0 0 0 0 -3.8430 -4.1283 -2.0792 C 0 0 0 0 0 0 -2.8724 -4.3086 -2.8112 O 0 0 0 0 0 0 -1.0371 1.6920 1.0774 C 0 0 0 0 0 0 -1.5940 0.8521 1.8173 O 0 0 0 0 0 0 8.2683 6.7214 -2.7549 H 0 0 0 0 0 0 8.6465 6.8024 -1.0361 H 0 0 0 0 0 0 9.0816 5.3627 -1.9795 H 0 0 0 0 0 0 8.2340 3.4939 1.6547 H 0 0 0 0 0 0 4.6783 1.3300 4.7299 H 0 0 0 0 0 0 3.4477 1.9299 3.7427 H 0 0 0 0 0 0 4.1885 2.7434 -0.2551 H 0 0 0 0 0 0 3.2299 0.7650 1.2790 H 0 0 0 0 0 0 3.0022 -0.8583 0.6691 H 0 0 0 0 0 0 1.3435 -1.7449 1.9041 H 0 0 0 0 0 0 0.2824 -0.6372 2.7656 H 0 0 0 0 0 0 0.3077 -1.2747 -0.8048 H 0 0 0 0 0 0 -1.5520 -2.3880 -2.0703 H 0 0 0 0 0 0 -0.9149 -2.4731 3.8046 H 0 0 0 0 0 0 -1.9766 -1.0694 3.5870 H 0 0 0 0 0 0 -2.7100 -3.9430 3.8974 H 0 0 0 0 0 0 -3.7239 -2.5528 4.2279 H 0 0 0 0 0 0 -3.9596 -4.2669 1.9675 H 0 0 0 0 0 0 -4.5957 -2.6123 2.0095 H 0 0 0 0 0 0 -4.6646 -3.5002 -0.3700 H 0 0 0 0 0 0 -4.8631 -4.4791 -2.2988 H 0 0 0 0 0 0 -1.5665 2.5666 0.3694 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 19 1 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 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 35 1 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 38 39 2 0 0 0 38 61 1 0 0 0 M CHG 2 26 1 61 -1 M END > ZINC03939226 > 14_R_13_16_19_15 > 16_R_24_18_14_17 > -31.7007 > 5.35915e-05 > 1 > 14_R_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC03939711 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.3500 1.7480 -0.6209 C 0 0 0 0 0 0 -0.1397 1.0320 -0.6607 C 0 0 0 0 0 0 1.1084 1.6664 -0.4274 C 0 0 0 0 0 0 1.0873 3.0753 -0.1960 C 0 0 0 0 0 0 -0.1269 3.7868 -0.1457 C 0 0 0 0 0 0 -1.3564 3.1296 -0.3413 C 0 0 0 0 0 0 -2.6418 3.9070 -0.3099 C 0 0 0 0 0 0 -2.6620 5.0977 -0.6233 O 0 0 0 0 0 0 -3.6961 3.2221 0.1317 N 0 0 0 0 0 0 -4.9858 3.7522 0.5339 C 0 0 1 0 0 0 -5.0671 4.8256 0.3561 H 0 0 0 0 0 0 -6.1121 2.9708 -0.1851 C 0 0 0 0 0 0 -6.1086 3.0844 -1.7278 C 0 0 0 0 0 0 -7.2827 2.3149 -2.3771 C 0 0 0 0 0 0 -7.2666 2.3176 -3.9109 C 0 0 0 0 0 0 -6.2822 2.8056 -4.5084 O 0 0 0 0 0 0 -5.0484 3.4604 2.0434 C 0 0 0 0 0 0 -4.4563 2.4248 2.4420 O 0 0 0 0 0 0 2.5794 3.9952 -0.0066 S 0 0 0 0 0 0 3.6995 2.9438 -0.9316 C 0 0 0 0 0 0 3.6142 1.5222 -0.3792 C 0 0 0 0 0 0 2.2674 0.9292 -0.4304 N 0 0 0 0 0 0 2.2287 -0.5424 -0.3942 C 0 0 0 0 0 0 3.4626 -1.2662 0.1318 C 0 0 0 0 0 0 3.7168 -1.3549 1.5152 C 0 0 0 0 0 0 4.7982 -1.9801 2.0158 N 0 0 0 0 0 0 5.6555 -2.5305 1.1255 C 0 0 0 0 0 0 5.3829 -2.4254 -0.2798 C 0 0 0 0 0 0 4.2916 -1.8004 -0.7816 N 0 0 0 0 0 0 6.3502 -3.0341 -1.1032 C 0 0 0 0 0 0 7.4322 -3.6754 -0.6616 N 0 0 0 0 0 0 7.5537 -3.6935 0.6639 C 0 0 0 0 0 0 6.7482 -3.1687 1.5793 N 0 0 0 0 0 0 8.6223 -4.3213 1.1364 N 0 0 0 0 0 0 6.2133 -2.9981 -2.4367 N 0 0 0 0 0 0 -2.2806 1.2311 -0.8133 H 0 0 0 0 0 0 -0.2142 -0.0185 -0.8888 H 0 0 0 0 0 0 -0.1210 4.8523 0.0339 H 0 0 0 0 0 0 -3.5154 2.3754 0.6576 H 0 0 0 0 0 0 -6.0613 1.9180 0.0971 H 0 0 0 0 0 0 -7.0696 3.3317 0.1927 H 0 0 0 0 0 0 -6.1540 4.1326 -2.0247 H 0 0 0 0 0 0 -5.1675 2.7008 -2.1234 H 0 0 0 0 0 0 -7.2689 1.2746 -2.0552 H 0 0 0 0 0 0 -8.2323 2.7360 -2.0497 H 0 0 0 0 0 0 4.7140 3.3335 -0.8494 H 0 0 0 0 0 0 3.4234 2.9643 -1.9866 H 0 0 0 0 0 0 3.9622 1.5161 0.6547 H 0 0 0 0 0 0 4.3119 0.9116 -0.9532 H 0 0 0 0 0 0 1.4068 -0.8677 0.2449 H 0 0 0 0 0 0 2.0050 -0.9088 -1.3973 H 0 0 0 0 0 0 3.0428 -0.9072 2.2318 H 0 0 0 0 0 0 8.7909 -4.3545 2.1284 H 0 0 0 0 0 0 9.2982 -4.7242 0.5093 H 0 0 0 0 0 0 6.7662 -3.6029 -3.0202 H 0 0 0 0 0 0 5.3379 -2.6456 -2.8001 H 0 0 0 0 0 0 -8.2599 1.8045 -4.4725 O 0 5 0 0 0 0 -5.6617 4.2656 2.7748 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 22 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 38 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 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 57 1 0 0 0 17 18 2 0 0 0 17 58 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 33 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 2 0 0 0 30 31 1 0 0 0 30 35 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC03939711 > 10_S_9_17_12_11 > -43.9213 > 0.000118107 > 1 > 10_S_9_17_12_11 $$$$ ZINC03939711 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.3258 1.9643 1.2326 C 0 0 0 0 0 0 0.6768 1.6608 2.1725 C 0 0 0 0 0 0 1.9685 2.2240 2.0548 C 0 0 0 0 0 0 2.1921 3.2187 1.0609 C 0 0 0 0 0 0 1.1816 3.5291 0.1344 C 0 0 0 0 0 0 -0.0568 2.8585 0.1742 C 0 0 0 0 0 0 -0.9901 2.9676 -0.9926 C 0 0 0 0 0 0 -0.5286 3.0930 -2.1285 O 0 0 0 0 0 0 -2.2863 2.8594 -0.7192 N 0 0 0 0 0 0 -3.4059 2.8684 -1.6427 C 0 0 1 0 0 0 -3.1699 3.4937 -2.5050 H 0 0 0 0 0 0 -3.7730 1.4379 -2.1105 C 0 0 0 0 0 0 -2.6356 0.6536 -2.8008 C 0 0 0 0 0 0 -3.0735 -0.7243 -3.3369 C 0 0 0 0 0 0 -1.8805 -1.6650 -3.4243 C 0 0 0 0 0 0 -1.6532 -2.4576 -2.4872 O 0 0 0 0 0 0 -4.5367 3.5504 -0.8627 C 0 0 0 0 0 0 -4.4550 3.5062 0.3912 O 0 0 0 0 0 0 3.7675 4.0048 0.8625 S 0 0 0 0 0 0 4.8796 2.9877 1.8551 C 0 0 0 0 0 0 4.1542 2.5156 3.1160 C 0 0 0 0 0 0 2.9949 1.6944 2.7742 N 0 0 0 0 0 0 3.1995 0.2360 2.8710 C 0 0 0 0 0 0 2.9176 -0.6403 1.6350 C 0 0 0 0 0 0 2.8502 -2.0428 1.7628 C 0 0 0 0 0 0 2.5122 -2.8553 0.7439 N 0 0 0 0 0 0 2.1631 -2.2671 -0.4231 C 0 0 0 0 0 0 2.2541 -0.8446 -0.5517 C 0 0 0 0 0 0 2.6893 -0.0466 0.4479 N 0 0 0 0 0 0 1.8098 -0.3298 -1.7882 C 0 0 0 0 0 0 1.3342 -1.0748 -2.7837 N 0 3 0 0 0 0 1.2989 -2.3891 -2.5327 C 0 0 0 0 0 0 0.8110 -3.1765 -3.4874 N 0 0 0 0 0 0 1.8612 0.9976 -1.9981 N 0 0 0 0 0 0 -1.2739 1.4455 1.2798 H 0 0 0 0 0 0 0.4702 0.9174 2.9267 H 0 0 0 0 0 0 1.3879 4.2207 -0.6702 H 0 0 0 0 0 0 -2.6536 2.9600 0.2255 H 0 0 0 0 0 0 -4.1366 0.8682 -1.2542 H 0 0 0 0 0 0 -4.6204 1.5160 -2.7931 H 0 0 0 0 0 0 -2.2179 1.2433 -3.6175 H 0 0 0 0 0 0 -1.8277 0.5122 -2.0829 H 0 0 0 0 0 0 -3.8045 -1.1770 -2.6668 H 0 0 0 0 0 0 -3.5484 -0.6310 -4.3130 H 0 0 0 0 0 0 5.7665 3.5690 2.1074 H 0 0 0 0 0 0 5.2055 2.1337 1.2603 H 0 0 0 0 0 0 3.8151 3.3797 3.6901 H 0 0 0 0 0 0 4.8432 1.9751 3.7656 H 0 0 0 0 0 0 4.2241 0.0212 3.1752 H 0 0 0 0 0 0 2.5698 -0.1276 3.6838 H 0 0 0 0 0 0 3.0455 -2.5255 2.7089 H 0 0 0 0 0 0 0.3082 -3.9283 -3.0453 H 0 0 0 0 0 0 0.0680 -2.6192 -3.9623 H 0 0 0 0 0 0 1.1015 1.4303 -2.5171 H 0 0 0 0 0 0 2.0703 1.5159 -1.1516 H 0 0 0 0 0 0 -1.0661 -1.5687 -4.3711 O 0 5 0 0 0 0 -5.4426 4.1041 -1.5168 O 0 5 0 0 0 0 1.7399 -3.0299 -1.4411 N 0 0 0 0 0 0 0.9568 -0.6840 -3.6453 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 22 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 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 56 1 0 0 0 17 18 2 0 0 0 17 57 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 58 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 2 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 59 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M CHG 3 31 1 56 -1 57 -1 M END > ZINC03939711 > 10_S_9_17_12_11 > -151.19 > 0.000165251 > 1 > 10_S_9_17_12_11 $$$$ ZINC03939711 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.0445 2.4586 -1.0961 C 0 0 0 0 0 0 0.8803 2.5355 -2.1561 C 0 0 0 0 0 0 2.2411 2.8575 -1.9233 C 0 0 0 0 0 0 2.6070 3.2476 -0.6032 C 0 0 0 0 0 0 1.6800 3.1732 0.4530 C 0 0 0 0 0 0 0.3629 2.7275 0.2261 C 0 0 0 0 0 0 -0.5885 2.6120 1.3824 C 0 0 0 0 0 0 -0.5411 3.4453 2.2871 O 0 0 0 0 0 0 -1.4253 1.5669 1.3709 N 0 0 0 0 0 0 -2.3193 1.2233 2.4819 C 0 0 1 0 0 0 -2.6703 2.1282 2.9807 H 0 0 0 0 0 0 -3.5299 0.3813 1.9881 C 0 0 0 0 0 0 -4.1265 0.7582 0.6055 C 0 0 0 0 0 0 -4.0835 -0.3890 -0.4331 C 0 0 0 0 0 0 -2.6806 -0.9596 -0.6161 C 0 0 0 0 0 0 -1.7312 -0.1764 -0.8320 O 0 0 0 0 0 0 -1.5410 0.3463 3.4801 C 0 0 0 0 0 0 -0.8524 -0.5919 3.0065 O 0 0 0 0 0 0 4.2360 3.8143 -0.2411 S 0 0 0 0 0 0 4.7433 4.3422 -1.8827 C 0 0 0 0 0 0 4.5414 3.1829 -2.8599 C 0 0 0 0 0 0 3.1661 2.6732 -2.9223 N 0 0 0 0 0 0 3.0874 1.4790 -3.7890 C 0 0 0 0 0 0 2.5869 0.2110 -3.0938 C 0 0 0 0 0 0 1.5414 -0.5511 -3.6517 C 0 0 0 0 0 0 0.8352 -1.4395 -2.9320 N 0 0 0 0 0 0 1.0932 -1.4923 -1.6004 C 0 0 0 0 0 0 2.2302 -0.7878 -1.0825 C 0 0 0 0 0 0 3.0274 -0.0046 -1.8418 N 0 0 0 0 0 0 2.4029 -0.9073 0.3077 C 0 0 0 0 0 0 1.5634 -1.5433 1.1131 N 0 0 0 0 0 0 0.4786 -2.0523 0.5107 C 0 0 0 0 0 0 -0.4944 -2.4874 1.3045 N 0 0 0 0 0 0 3.4348 -0.3123 0.9167 N 0 0 0 0 0 0 -1.0649 2.1619 -1.2965 H 0 0 0 0 0 0 0.5377 2.2724 -3.1442 H 0 0 0 0 0 0 1.9834 3.4370 1.4562 H 0 0 0 0 0 0 -1.4041 0.9064 0.5925 H 0 0 0 0 0 0 -3.2907 -0.6835 2.0035 H 0 0 0 0 0 0 -4.3110 0.4722 2.7436 H 0 0 0 0 0 0 -5.1670 1.0478 0.7470 H 0 0 0 0 0 0 -3.6489 1.6439 0.1877 H 0 0 0 0 0 0 -4.7481 -1.1952 -0.1224 H 0 0 0 0 0 0 -4.4419 -0.0383 -1.3999 H 0 0 0 0 0 0 5.7876 4.6531 -1.8570 H 0 0 0 0 0 0 4.1500 5.2070 -2.1819 H 0 0 0 0 0 0 5.2054 2.3655 -2.5721 H 0 0 0 0 0 0 4.8475 3.4999 -3.8576 H 0 0 0 0 0 0 2.4238 1.7113 -4.6226 H 0 0 0 0 0 0 4.0570 1.2491 -4.2328 H 0 0 0 0 0 0 1.1893 -0.3721 -4.6566 H 0 0 0 0 0 0 -1.3823 -2.4473 0.7790 H 0 0 0 0 0 0 -0.5879 -1.8189 2.1032 H 0 0 0 0 0 0 3.2533 -0.0756 1.8819 H 0 0 0 0 0 0 3.8358 0.4377 0.3688 H 0 0 0 0 0 0 -2.5052 -2.1851 -0.4281 O 0 5 0 0 0 0 -1.7004 0.5642 4.6969 O 0 5 0 0 0 0 0.2850 -2.1905 -0.8030 N 0 3 0 0 0 0 -0.5850 -2.5805 -1.1617 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 22 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 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 56 1 0 0 0 17 18 2 0 0 0 17 57 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 58 2 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 58 59 1 0 0 0 M CHG 3 56 -1 57 -1 58 1 M END > ZINC03939711 > 10_S_9_17_12_11 > -184.391 > 0.000108083 > 1 > 10_S_9_17_12_11 $$$$ ZINC03939711 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.0445 2.4586 -1.0961 C 0 0 0 0 0 0 0.8803 2.5355 -2.1561 C 0 0 0 0 0 0 2.2411 2.8575 -1.9233 C 0 0 0 0 0 0 2.6070 3.2476 -0.6032 C 0 0 0 0 0 0 1.6800 3.1732 0.4530 C 0 0 0 0 0 0 0.3629 2.7275 0.2261 C 0 0 0 0 0 0 -0.5885 2.6120 1.3824 C 0 0 0 0 0 0 -0.5411 3.4453 2.2871 O 0 0 0 0 0 0 -1.4253 1.5669 1.3709 N 0 0 0 0 0 0 -2.3193 1.2233 2.4819 C 0 0 1 0 0 0 -2.6703 2.1282 2.9807 H 0 0 0 0 0 0 -3.5299 0.3813 1.9881 C 0 0 0 0 0 0 -4.1265 0.7582 0.6055 C 0 0 0 0 0 0 -4.0835 -0.3890 -0.4331 C 0 0 0 0 0 0 -2.6806 -0.9596 -0.6161 C 0 0 0 0 0 0 -1.7312 -0.1764 -0.8320 O 0 0 0 0 0 0 -1.5410 0.3463 3.4801 C 0 0 0 0 0 0 -0.8524 -0.5919 3.0065 O 0 0 0 0 0 0 4.2360 3.8143 -0.2411 S 0 0 0 0 0 0 4.7433 4.3422 -1.8827 C 0 0 0 0 0 0 4.5414 3.1829 -2.8599 C 0 0 0 0 0 0 3.1661 2.6732 -2.9223 N 0 0 0 0 0 0 3.0874 1.4790 -3.7890 C 0 0 0 0 0 0 2.5869 0.2110 -3.0938 C 0 0 0 0 0 0 1.5414 -0.5511 -3.6517 C 0 0 0 0 0 0 0.8352 -1.4395 -2.9320 N 0 0 0 0 0 0 1.0932 -1.4923 -1.6004 C 0 0 0 0 0 0 2.2302 -0.7878 -1.0825 C 0 0 0 0 0 0 3.0274 -0.0046 -1.8418 N 0 0 0 0 0 0 2.4029 -0.9073 0.3077 C 0 0 0 0 0 0 1.5634 -1.5433 1.1131 N 0 0 0 0 0 0 0.4786 -2.0523 0.5107 C 0 0 0 0 0 0 -0.4944 -2.4874 1.3045 N 0 0 0 0 0 0 3.4348 -0.3123 0.9167 N 0 0 0 0 0 0 -1.0649 2.1619 -1.2965 H 0 0 0 0 0 0 0.5377 2.2724 -3.1442 H 0 0 0 0 0 0 1.9834 3.4370 1.4562 H 0 0 0 0 0 0 -1.4041 0.9064 0.5925 H 0 0 0 0 0 0 -3.2907 -0.6835 2.0035 H 0 0 0 0 0 0 -4.3110 0.4722 2.7436 H 0 0 0 0 0 0 -5.1670 1.0478 0.7470 H 0 0 0 0 0 0 -3.6489 1.6439 0.1877 H 0 0 0 0 0 0 -4.7481 -1.1952 -0.1224 H 0 0 0 0 0 0 -4.4419 -0.0383 -1.3999 H 0 0 0 0 0 0 5.7876 4.6531 -1.8570 H 0 0 0 0 0 0 4.1500 5.2070 -2.1819 H 0 0 0 0 0 0 5.2054 2.3655 -2.5721 H 0 0 0 0 0 0 4.8475 3.4999 -3.8576 H 0 0 0 0 0 0 2.4238 1.7113 -4.6226 H 0 0 0 0 0 0 4.0570 1.2491 -4.2328 H 0 0 0 0 0 0 1.1893 -0.3721 -4.6566 H 0 0 0 0 0 0 -1.3823 -2.4473 0.7790 H 0 0 0 0 0 0 -0.5879 -1.8189 2.1032 H 0 0 0 0 0 0 3.2533 -0.0756 1.8819 H 0 0 0 0 0 0 3.8358 0.4377 0.3688 H 0 0 0 0 0 0 -2.5052 -2.1851 -0.4281 O 0 5 0 0 0 0 -1.7004 0.5642 4.6969 O 0 5 0 0 0 0 0.2850 -2.1905 -0.8030 N 0 3 0 0 0 0 -0.5850 -2.5805 -1.1617 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 22 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 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 56 1 0 0 0 17 18 2 0 0 0 17 57 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 58 2 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 58 59 1 0 0 0 M CHG 3 56 -1 57 -1 58 1 M END > ZINC03939711 > 10_S_9_17_12_11 > -184.391 > 0.000108083 > 1 > 10_S_9_17_12_11 $$$$ ZINC03941276 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -7.8630 13.7012 -3.8645 C 0 0 0 0 0 0 -7.8049 12.2797 -4.4234 C 0 0 0 0 0 0 -6.7507 11.5965 -3.7718 O 0 0 0 0 0 0 -6.6955 10.2889 -4.2809 N 0 0 0 0 0 0 -5.8532 9.5218 -3.6941 C 0 0 0 0 0 0 -5.6807 8.1305 -4.2064 C 0 0 0 0 0 0 -6.6771 7.1938 -4.1208 N 0 0 0 0 0 0 -6.0550 6.1604 -4.6542 C 0 0 0 0 0 0 -4.8016 6.3871 -5.0993 O 0 0 0 0 0 0 -4.5559 7.7372 -4.8101 N 0 0 0 0 0 0 -6.5138 4.8790 -4.8167 N 0 0 0 0 0 0 -5.0173 9.8551 -2.4437 C 0 0 0 0 0 0 -5.4215 10.5789 -1.5294 O 0 0 0 0 0 0 -3.8259 9.2436 -2.3778 N 0 0 0 0 0 0 -3.0269 9.1442 -1.1640 C 0 0 1 0 0 0 -2.8958 10.0755 -0.6116 H 0 0 0 0 0 0 -3.4542 7.9612 -0.2850 C 0 0 2 0 0 0 -3.6844 8.2475 0.7426 H 0 0 0 0 0 0 -2.1145 7.4167 -0.4449 N 0 0 0 0 0 0 -1.7456 8.3445 -1.3954 C 0 0 0 0 0 0 -0.8244 8.4122 -2.1807 O 0 0 0 0 0 0 -1.5639 6.2064 -0.0241 C 0 0 0 0 0 0 -2.3969 5.1545 0.2230 C 0 0 0 0 0 0 -3.9201 5.2641 0.1075 C 0 0 0 0 0 0 -4.5707 6.6398 -0.8911 S 0 0 0 0 0 0 -1.8890 3.8627 0.6484 C 0 0 0 0 0 0 -1.0970 3.1071 -0.1255 C 0 0 0 0 0 0 -0.3697 1.5905 0.4002 S 0 0 0 0 0 0 1.2702 1.8093 -0.2060 C 0 0 0 0 0 0 1.8277 3.0161 -0.3457 N 0 0 0 0 0 0 1.3980 3.9498 -0.1662 H 0 0 0 0 0 0 3.0406 2.7346 -0.8190 C 0 0 0 0 0 0 3.2697 1.4276 -0.9736 N 0 0 0 0 0 0 2.0922 0.8138 -0.5660 N 0 0 0 0 0 0 -0.0131 6.3350 0.2607 C 0 0 0 0 0 0 0.3532 7.4208 0.7594 O 0 0 0 0 0 0 -8.6641 14.2742 -4.3305 H 0 0 0 0 0 0 -8.0389 13.6858 -2.7886 H 0 0 0 0 0 0 -6.9238 14.2256 -4.0408 H 0 0 0 0 0 0 -7.6344 12.3072 -5.5013 H 0 0 0 0 0 0 -8.7543 11.7700 -4.2477 H 0 0 0 0 0 0 -7.2791 4.6117 -4.2200 H 0 0 0 0 0 0 -5.8002 4.1805 -4.9538 H 0 0 0 0 0 0 -3.5007 8.6720 -3.1489 H 0 0 0 0 0 0 -4.3204 4.3317 -0.2908 H 0 0 0 0 0 0 -4.3153 5.3698 1.1178 H 0 0 0 0 0 0 -2.1378 3.5125 1.6387 H 0 0 0 0 0 0 -0.8262 3.4436 -1.1170 H 0 0 0 0 0 0 3.7662 3.4982 -1.0589 H 0 0 0 0 0 0 0.7149 5.3473 0.0085 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 49 1 0 0 0 33 34 1 0 0 0 35 36 2 0 0 0 35 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC03941276 > 15_R_14_17_20_16 > 17_R_25_19_15_18 > -18.7385 > 9.94754e-05 > 1 > 15_R_14_17_20_16 > 17_R_25_19_15_18 $$$$ ZINC03942274 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 2.1692 8.2066 -2.4447 C 0 0 0 0 0 0 2.0369 7.5681 -1.1959 C 0 0 0 0 0 0 1.6008 6.2307 -1.1337 C 0 0 0 0 0 0 1.2999 5.5313 -2.3192 C 0 0 0 0 0 0 1.4172 6.1714 -3.5743 C 0 0 0 0 0 0 1.8593 7.5088 -3.6292 C 0 0 0 0 0 0 1.0817 5.4228 -4.7895 C 0 0 0 0 0 0 2.0920 4.8142 -5.5626 C 0 0 0 0 0 0 1.7557 3.9189 -6.5964 C 0 0 0 0 0 0 0.3997 3.6270 -6.8681 C 0 0 0 0 0 0 -0.6085 4.3150 -6.1631 C 0 0 0 0 0 0 -0.2688 5.2015 -5.1258 C 0 0 0 0 0 0 0.0104 2.5343 -7.8203 C 0 0 0 0 0 0 -1.0571 2.5759 -8.4339 O 0 0 0 0 0 0 0.8197 1.4751 -7.7882 N 0 0 0 0 0 0 0.3368 0.1381 -7.4991 C 0 0 1 0 0 0 -0.7387 0.0265 -7.6480 H 0 0 0 0 0 0 1.1429 -0.9017 -8.3153 C 0 0 0 0 0 0 0.8691 -0.8241 -9.8356 C 0 0 0 0 0 0 1.6010 -1.8941 -10.6469 C 0 0 0 0 0 0 1.4450 -3.0884 -10.3095 O 0 0 0 0 0 0 0.6927 0.0430 -6.0024 C 0 0 0 0 0 0 1.8575 0.3713 -5.6730 O 0 0 0 0 0 0 0.8893 4.2226 -2.2619 O 0 0 0 0 0 0 1.9280 3.2893 -2.2568 C 0 0 2 0 0 0 2.7835 3.6922 -2.8038 H 0 0 0 0 0 0 1.4662 1.9863 -2.9674 C 0 0 2 0 0 0 1.0020 2.2786 -3.9113 H 0 0 0 0 0 0 0.4345 1.2485 -2.0945 C 0 0 2 0 0 0 -0.4706 1.8575 -2.0586 H 0 0 0 0 0 0 0.9928 1.0571 -0.6863 C 0 0 1 0 0 0 1.8664 0.4035 -0.7283 H 0 0 0 0 0 0 1.3824 2.4234 -0.0922 C 0 0 2 0 0 0 0.5036 3.0659 -0.0087 H 0 0 0 0 0 0 2.3569 3.0229 -0.9465 O 0 0 0 0 0 0 2.0676 2.2957 1.2723 C 0 0 0 0 0 0 2.4237 3.5987 1.6941 O 0 0 0 0 0 0 -0.0360 0.4050 0.0264 O 0 0 0 0 0 0 0.0715 -0.0461 -2.5634 O 0 0 0 0 0 0 2.5710 1.1697 -3.2984 O 0 0 0 0 0 0 2.5056 9.2316 -2.4960 H 0 0 0 0 0 0 2.2705 8.1000 -0.2855 H 0 0 0 0 0 0 1.4979 5.7336 -0.1799 H 0 0 0 0 0 0 1.9556 7.9971 -4.5879 H 0 0 0 0 0 0 3.1313 4.9669 -5.3126 H 0 0 0 0 0 0 2.5418 3.4020 -7.1291 H 0 0 0 0 0 0 -1.6466 4.0926 -6.3666 H 0 0 0 0 0 0 -1.0519 5.6540 -4.5361 H 0 0 0 0 0 0 1.6245 1.5867 -7.1792 H 0 0 0 0 0 0 2.2126 -0.7900 -8.1325 H 0 0 0 0 0 0 0.8864 -1.9020 -7.9633 H 0 0 0 0 0 0 -0.1968 -0.9374 -10.0270 H 0 0 0 0 0 0 1.1528 0.1564 -10.2169 H 0 0 0 0 0 0 1.3990 1.8355 2.0008 H 0 0 0 0 0 0 2.9584 1.6706 1.1983 H 0 0 0 0 0 0 2.8192 3.9939 0.9268 H 0 0 0 0 0 0 -0.3758 -0.1803 -0.6517 H 0 0 0 0 0 0 0.0136 -0.0327 -3.5407 H 0 0 0 0 0 0 2.3320 0.7405 -4.1431 H 0 0 0 0 0 0 2.2795 -1.5066 -11.6245 O 0 5 0 0 0 0 -0.2188 -0.1098 -5.1635 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 44 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 60 1 0 0 0 22 23 2 0 0 0 22 61 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 35 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 40 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 39 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 38 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 36 37 1 0 0 0 36 54 1 0 0 0 36 55 1 0 0 0 37 56 1 0 0 0 38 57 1 0 0 0 39 58 1 0 0 0 40 59 1 0 0 0 M CHG 2 60 -1 61 -1 M END > ZINC03942274 > 16_S_15_22_18_17 > 25_R_24_35_27_26 > 27_S_40_25_29_28 > 29_S_39_27_31_30 > 31_R_38_29_33_32 > 33_R_35_31_36_34 > 18.7669 > 4.85498e-05 > 1 > 16_S_15_22_18_17 > 25_R_24_35_27_26 > 27_S_40_25_29_28 > 29_S_39_27_31_30 > 31_R_38_29_33_32 > 33_R_35_31_36_34 $$$$ ZINC03943307 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.0345 -3.0003 2.6141 C 0 0 0 0 0 0 -0.0386 -4.4011 2.4857 C 0 0 0 0 0 0 0.6360 -5.1966 3.4275 C 0 0 0 0 0 0 1.3127 -4.6139 4.4918 C 0 0 0 0 0 0 1.3911 -3.2167 4.6434 C 0 0 0 0 0 0 0.7582 -2.3968 3.6778 C 0 0 0 0 0 0 0.9834 -0.9108 3.6819 C 0 0 0 0 0 0 2.0294 -0.4347 4.1275 O 0 0 0 0 0 0 0.0021 -0.1910 3.1387 N 0 0 0 0 0 0 0.0916 1.1501 2.5867 C 0 0 1 0 0 0 1.0111 1.6391 2.9120 H 0 0 0 0 0 0 0.0543 1.0626 1.0364 C 0 0 0 0 0 0 1.1206 0.1408 0.3879 C 0 0 0 0 0 0 0.9512 -0.0229 -1.1420 C 0 0 0 0 0 0 1.6109 -1.2952 -1.6901 C 0 0 0 0 0 0 1.4436 -2.3689 -1.0682 O 0 0 0 0 0 0 -1.1015 1.9350 3.1476 C 0 0 0 0 0 0 -2.1699 1.2961 3.3100 O 0 0 0 0 0 0 1.9906 -5.6620 5.3191 C 0 0 0 0 0 0 1.6367 -6.9464 4.5373 C 0 0 0 0 0 0 0.8148 -6.5303 3.3981 N 0 0 0 0 0 0 0.8364 -7.3075 2.1584 C 0 0 0 0 0 0 1.6328 -6.6739 1.0213 C 0 0 0 0 0 0 3.0018 -6.3738 1.1671 C 0 0 0 0 0 0 3.7231 -5.7635 0.2122 N 0 0 0 0 0 0 3.0542 -5.3660 -0.9002 C 0 0 0 0 0 0 1.6638 -5.6991 -1.0395 C 0 0 0 0 0 0 0.9533 -6.3707 -0.0968 N 0 0 0 0 0 0 1.1002 -5.2685 -2.2564 C 0 0 0 0 0 0 1.7532 -4.6323 -3.2240 N 0 0 0 0 0 0 3.0077 -4.3094 -2.9012 C 0 0 0 0 0 0 3.7351 -4.7284 -1.8659 N 0 0 0 0 0 0 3.6412 -3.5078 -3.7427 N 0 0 0 0 0 0 -0.1945 -5.5096 -2.5144 N 0 0 0 0 0 0 -0.4101 -2.3919 1.8382 H 0 0 0 0 0 0 -0.5458 -4.8343 1.6372 H 0 0 0 0 0 0 1.9756 -2.7704 5.4343 H 0 0 0 0 0 0 -0.9284 -0.5707 3.0502 H 0 0 0 0 0 0 0.1502 2.0693 0.6287 H 0 0 0 0 0 0 -0.9363 0.7173 0.7367 H 0 0 0 0 0 0 1.0697 -0.8441 0.8471 H 0 0 0 0 0 0 2.1209 0.5130 0.6074 H 0 0 0 0 0 0 -0.1058 -0.0973 -1.3931 H 0 0 0 0 0 0 1.3402 0.8497 -1.6653 H 0 0 0 0 0 0 1.5874 -5.6696 6.3316 H 0 0 0 0 0 0 3.0655 -5.4837 5.3552 H 0 0 0 0 0 0 1.0747 -7.6400 5.1635 H 0 0 0 0 0 0 2.5409 -7.4534 4.1991 H 0 0 0 0 0 0 1.2408 -8.3013 2.3501 H 0 0 0 0 0 0 -0.1935 -7.4540 1.8303 H 0 0 0 0 0 0 3.5246 -6.6056 2.0814 H 0 0 0 0 0 0 4.4508 -3.1677 -3.2569 H 0 0 0 0 0 0 3.0063 -2.7036 -3.8023 H 0 0 0 0 0 0 -0.5433 -4.7324 -3.0532 H 0 0 0 0 0 0 -0.6636 -5.6124 -1.6273 H 0 0 0 0 0 0 2.2445 -1.1961 -2.7659 O 0 5 0 0 0 0 -0.9385 3.1473 3.4040 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 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 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 56 1 0 0 0 17 18 2 0 0 0 17 57 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 32 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC03943307 > 10_S_9_17_12_11 > -47.5818 > 9.07775e-05 > 1 > 10_S_9_17_12_11 $$$$ ZINC03943307 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.8645 -3.4653 3.1460 C 0 0 0 0 0 0 -0.7424 -4.8676 3.1632 C 0 0 0 0 0 0 0.4062 -5.4268 3.7454 C 0 0 0 0 0 0 1.3367 -4.6254 4.3970 C 0 0 0 0 0 0 1.2383 -3.2205 4.3860 C 0 0 0 0 0 0 0.1614 -2.6362 3.6783 C 0 0 0 0 0 0 0.1896 -1.1752 3.3298 C 0 0 0 0 0 0 0.6368 -0.3088 4.0797 O 0 0 0 0 0 0 -0.1750 -0.9973 2.0654 N 0 0 0 0 0 0 0.0464 -0.0262 1.0155 C 0 0 1 0 0 0 -0.6590 0.8006 1.0914 H 0 0 0 0 0 0 1.5167 0.4731 0.9308 C 0 0 0 0 0 0 2.6361 -0.5894 1.0781 C 0 0 0 0 0 0 3.9442 -0.2462 0.3256 C 0 0 0 0 0 0 3.9666 -0.8938 -1.0547 C 0 0 0 0 0 0 3.2594 -0.4085 -1.9617 O 0 0 0 0 0 0 -0.2960 -0.8883 -0.2226 C 0 0 0 0 0 0 -0.4579 -2.1267 -0.0513 O 0 0 0 0 0 0 2.4805 -5.4549 4.8901 C 0 0 0 0 0 0 2.0569 -6.8615 4.4110 C 0 0 0 0 0 0 0.8459 -6.6901 3.5975 N 0 0 0 0 0 0 0.8214 -7.3029 2.2609 C 0 0 0 0 0 0 1.2258 -6.3547 1.1266 C 0 0 0 0 0 0 2.4611 -5.6792 1.1664 C 0 0 0 0 0 0 2.7899 -4.7099 0.3010 N 0 0 0 0 0 0 1.8644 -4.3589 -0.6235 C 0 0 0 0 0 0 0.6386 -5.1030 -0.6962 C 0 0 0 0 0 0 0.3168 -6.1063 0.1645 N 0 0 0 0 0 0 -0.2113 -4.6811 -1.7383 C 0 0 0 0 0 0 0.0367 -3.6740 -2.5731 N 0 0 0 0 0 0 1.1578 -2.9839 -2.2916 C 0 0 0 0 0 0 1.2955 -1.8198 -2.9285 N 0 0 0 0 0 0 -1.3718 -5.3155 -1.9489 N 0 0 0 0 0 0 -1.6949 -3.0288 2.6087 H 0 0 0 0 0 0 -1.4630 -5.4822 2.6452 H 0 0 0 0 0 0 2.0279 -2.6008 4.7866 H 0 0 0 0 0 0 -0.4335 -1.8401 1.5378 H 0 0 0 0 0 0 1.6734 1.2480 1.6806 H 0 0 0 0 0 0 1.6338 0.9782 -0.0302 H 0 0 0 0 0 0 2.2782 -1.5660 0.7518 H 0 0 0 0 0 0 2.8603 -0.7153 2.1367 H 0 0 0 0 0 0 4.0855 0.8301 0.2328 H 0 0 0 0 0 0 4.7999 -0.6296 0.8811 H 0 0 0 0 0 0 2.5750 -5.3941 5.9743 H 0 0 0 0 0 0 3.4100 -5.1250 4.4251 H 0 0 0 0 0 0 1.8126 -7.4928 5.2662 H 0 0 0 0 0 0 2.8631 -7.3500 3.8624 H 0 0 0 0 0 0 1.4749 -8.1751 2.2353 H 0 0 0 0 0 0 -0.1868 -7.6730 2.0706 H 0 0 0 0 0 0 3.1774 -5.8724 1.9493 H 0 0 0 0 0 0 2.1338 -1.2909 -2.6064 H 0 0 0 0 0 0 0.5327 -1.2231 -2.5723 H 0 0 0 0 0 0 -2.0743 -4.6905 -2.3120 H 0 0 0 0 0 0 -1.6540 -5.8188 -1.1204 H 0 0 0 0 0 0 4.5239 -2.0034 -1.1655 O 0 5 0 0 0 0 -0.3286 -0.3710 -1.3582 O 0 5 0 0 0 0 2.1260 -3.3456 -1.4490 N 0 3 0 0 0 0 2.9963 -2.8078 -1.3462 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 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 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 55 1 0 0 0 17 18 2 0 0 0 17 56 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 57 2 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 57 58 1 0 0 0 M CHG 3 55 -1 56 -1 57 1 M END > ZINC03943307 > 10_S_9_17_12_11 > -184.818 > 0.000105505 > 1 > 10_S_9_17_12_11 $$$$ ZINC03943307 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.4883 -3.4309 3.4854 C 0 0 0 0 0 0 -0.4202 -4.8305 3.6501 C 0 0 0 0 0 0 0.8387 -5.4176 3.8765 C 0 0 0 0 0 0 1.9676 -4.6269 4.0512 C 0 0 0 0 0 0 1.9203 -3.2290 3.9075 C 0 0 0 0 0 0 0.6858 -2.6363 3.5551 C 0 0 0 0 0 0 0.6403 -1.1902 3.1671 C 0 0 0 0 0 0 1.2480 -0.3280 3.8001 O 0 0 0 0 0 0 -0.0232 -0.9818 2.0321 N 0 0 0 0 0 0 -0.3121 0.2510 1.3286 C 0 0 1 0 0 0 -0.3008 1.1000 2.0139 H 0 0 0 0 0 0 0.6737 0.4620 0.1585 C 0 0 0 0 0 0 2.1713 0.5082 0.5344 C 0 0 0 0 0 0 3.1109 0.6338 -0.6840 C 0 0 0 0 0 0 3.0537 -0.6123 -1.5586 C 0 0 0 0 0 0 3.5342 -1.6866 -1.1414 O 0 0 0 0 0 0 -1.7344 0.0189 0.8120 C 0 0 0 0 0 0 -1.9475 -1.1128 0.3044 O 0 0 0 0 0 0 3.1804 -5.4805 4.2412 C 0 0 0 0 0 0 2.5589 -6.8914 4.1817 C 0 0 0 0 0 0 1.1517 -6.7255 3.7951 N 0 0 0 0 0 0 0.6836 -7.5068 2.6448 C 0 0 0 0 0 0 1.0527 -6.8900 1.2942 C 0 0 0 0 0 0 2.1984 -7.2972 0.5830 C 0 0 0 0 0 0 2.6269 -6.6653 -0.5255 N 0 0 0 0 0 0 1.9456 -5.5578 -0.9027 C 0 0 0 0 0 0 0.7736 -5.1650 -0.1828 C 0 0 0 0 0 0 0.2959 -5.8636 0.8725 N 0 0 0 0 0 0 0.1665 -3.9742 -0.6389 C 0 0 0 0 0 0 0.6294 -3.2265 -1.6432 N 0 3 0 0 0 0 1.7312 -3.7146 -2.2318 C 0 0 0 0 0 0 2.2314 -3.0570 -3.2735 N 0 0 0 0 0 0 -0.9731 -3.5846 -0.0441 N 0 0 0 0 0 0 -1.4351 -2.9708 3.2365 H 0 0 0 0 0 0 -1.3011 -5.4382 3.5111 H 0 0 0 0 0 0 2.8172 -2.6283 3.9626 H 0 0 0 0 0 0 -0.5622 -1.7330 1.6208 H 0 0 0 0 0 0 0.4065 1.3877 -0.3526 H 0 0 0 0 0 0 0.5060 -0.3280 -0.5740 H 0 0 0 0 0 0 2.4470 -0.3927 1.0828 H 0 0 0 0 0 0 2.3442 1.3391 1.2176 H 0 0 0 0 0 0 2.8533 1.5090 -1.2803 H 0 0 0 0 0 0 4.1396 0.7652 -0.3504 H 0 0 0 0 0 0 3.6673 -5.2758 5.1948 H 0 0 0 0 0 0 3.8853 -5.3095 3.4270 H 0 0 0 0 0 0 2.5914 -7.3570 5.1676 H 0 0 0 0 0 0 3.1103 -7.5350 3.4956 H 0 0 0 0 0 0 1.0821 -8.5200 2.7022 H 0 0 0 0 0 0 -0.4015 -7.6039 2.7000 H 0 0 0 0 0 0 2.8078 -8.1179 0.9300 H 0 0 0 0 0 0 3.2092 -3.2752 -3.3427 H 0 0 0 0 0 0 2.2167 -2.0297 -3.0673 H 0 0 0 0 0 0 -1.3437 -2.6109 -0.0841 H 0 0 0 0 0 0 -1.2233 -4.0709 0.8040 H 0 0 0 0 0 0 2.4401 -0.5712 -2.6481 O 0 5 0 0 0 0 -2.5823 0.9176 0.9678 O 0 5 0 0 0 0 2.3705 -4.8624 -1.9652 N 0 0 0 0 0 0 0.1923 -2.3512 -1.9214 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 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 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 55 1 0 0 0 17 18 2 0 0 0 17 56 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 57 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 33 1 0 0 0 29 30 1 0 0 0 30 58 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M CHG 3 30 1 55 -1 56 -1 M END > ZINC03943307 > 10_S_9_17_12_11 > -159.287 > 9.68761e-05 > 1 > 10_S_9_17_12_11 $$$$ ZINC03943309 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.1796 6.2022 -0.0133 C 0 0 0 0 0 0 -0.2842 7.6067 0.0274 C 0 0 0 0 0 0 -0.3387 8.3125 -1.1868 C 0 0 0 0 0 0 -0.3685 7.6335 -2.3979 C 0 0 0 0 0 0 -0.2828 6.2303 -2.4618 C 0 0 0 0 0 0 -0.1604 5.5049 -1.2517 C 0 0 0 0 0 0 0.1372 4.0313 -1.2825 C 0 0 0 0 0 0 0.6915 3.5222 -2.2586 O 0 0 0 0 0 0 -0.2073 3.3675 -0.1825 N 0 0 0 0 0 0 0.2185 2.0574 0.2673 C 0 0 1 0 0 0 0.5832 1.4632 -0.5716 H 0 0 0 0 0 0 1.3428 2.2421 1.3222 C 0 0 0 0 0 0 2.6500 2.8829 0.7839 C 0 0 0 0 0 0 3.6800 3.5726 2.1039 S 0 0 0 0 0 0 2.8726 4.6929 2.6131 O 0 0 0 0 0 0 3.8459 2.4527 3.0385 O 0 0 0 0 0 0 -1.0517 1.3813 0.8139 C 0 0 0 0 0 0 -1.9082 2.1331 1.3437 O 0 0 0 0 0 0 -0.3755 8.6000 -3.5400 C 0 0 0 0 0 0 -0.3476 9.9512 -2.7930 C 0 0 0 0 0 0 -0.2444 9.6447 -1.3624 N 0 0 0 0 0 0 0.6429 10.4566 -0.5264 C 0 0 0 0 0 0 2.0384 9.8625 -0.3545 C 0 0 0 0 0 0 2.9798 9.8997 -1.4013 C 0 0 0 0 0 0 4.1659 9.2713 -1.3394 N 0 0 0 0 0 0 4.4104 8.5327 -0.2277 C 0 0 0 0 0 0 3.4533 8.5319 0.8432 C 0 0 0 0 0 0 2.2844 9.2169 0.7970 N 0 0 0 0 0 0 3.8232 7.7252 1.9384 C 0 0 0 0 0 0 4.9655 7.0532 2.0220 N 0 0 0 0 0 0 5.7124 7.0785 0.9266 C 0 0 0 0 0 0 5.5420 7.8113 -0.1736 N 0 0 0 0 0 0 6.7411 6.2464 0.9178 N 0 0 0 0 0 0 2.9872 7.5561 2.9696 N 0 0 0 0 0 0 -0.0443 5.6681 0.9182 H 0 0 0 0 0 0 -0.2412 8.1215 0.9750 H 0 0 0 0 0 0 -0.2368 5.7150 -3.4101 H 0 0 0 0 0 0 -0.8791 3.7515 0.4688 H 0 0 0 0 0 0 0.9581 2.8568 2.1379 H 0 0 0 0 0 0 1.5820 1.2819 1.7804 H 0 0 0 0 0 0 3.2587 2.1503 0.2667 H 0 0 0 0 0 0 2.4734 3.7149 0.1148 H 0 0 0 0 0 0 0.5101 8.4545 -4.1591 H 0 0 0 0 0 0 -1.2713 8.4783 -4.1488 H 0 0 0 0 0 0 0.4818 10.5695 -3.1369 H 0 0 0 0 0 0 -1.2711 10.5033 -2.9706 H 0 0 0 0 0 0 0.7340 11.4597 -0.9429 H 0 0 0 0 0 0 0.1843 10.5740 0.4565 H 0 0 0 0 0 0 2.7598 10.4073 -2.3270 H 0 0 0 0 0 0 6.9943 6.0094 -0.0232 H 0 0 0 0 0 0 6.4156 5.4139 1.4156 H 0 0 0 0 0 0 3.0100 6.5515 3.1847 H 0 0 0 0 0 0 2.0554 7.8104 2.6878 H 0 0 0 0 0 0 4.9049 3.9663 1.3893 O 0 5 0 0 0 0 -1.1830 0.1494 0.6463 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 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 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 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 2 0 0 0 14 16 2 0 0 0 14 54 1 0 0 0 17 18 2 0 0 0 17 55 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 32 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC03943309 > 10_S_9_17_12_11 > -87.6104 > 8.38188e-05 > 1 > 10_S_9_17_12_11 $$$$ ZINC03943309 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.0022 6.4554 -0.2337 C 0 0 0 0 0 0 -1.0414 7.8419 -0.4979 C 0 0 0 0 0 0 -0.3418 8.3319 -1.6176 C 0 0 0 0 0 0 0.2744 7.4564 -2.5034 C 0 0 0 0 0 0 0.3062 6.0701 -2.2729 C 0 0 0 0 0 0 -0.2945 5.5777 -1.0926 C 0 0 0 0 0 0 -0.0976 4.1481 -0.7029 C 0 0 0 0 0 0 -0.4966 3.2248 -1.4120 O 0 0 0 0 0 0 0.5793 4.0044 0.4352 N 0 0 0 0 0 0 0.9250 2.7840 1.1376 C 0 0 1 0 0 0 0.2637 1.9770 0.8172 H 0 0 0 0 0 0 2.4030 2.3917 0.8875 C 0 0 0 0 0 0 2.9605 2.5874 -0.5464 C 0 0 0 0 0 0 4.0265 4.0409 -0.6775 S 0 0 0 0 0 0 5.0415 3.8099 0.3642 O 0 0 0 0 0 0 4.5311 4.0063 -2.0508 O 0 0 0 0 0 0 0.6637 3.0778 2.6213 C 0 0 0 0 0 0 1.0976 4.1754 3.0551 O 0 0 0 0 0 0 0.9904 8.2122 -3.5752 C 0 0 0 0 0 0 0.6352 9.6644 -3.1952 C 0 0 0 0 0 0 -0.0343 9.6172 -1.8881 N 0 0 0 0 0 0 0.5340 10.4589 -0.8281 C 0 0 0 0 0 0 1.7236 9.8141 -0.1164 C 0 0 0 0 0 0 3.0481 10.0156 -0.5539 C 0 0 0 0 0 0 4.0865 9.3036 -0.0772 N 0 0 0 0 0 0 3.7927 8.2974 0.7800 C 0 0 0 0 0 0 2.4471 8.1284 1.2392 C 0 0 0 0 0 0 1.4312 8.9312 0.8517 N 0 0 0 0 0 0 2.2527 7.0262 2.0964 C 0 0 0 0 0 0 3.2053 6.1658 2.4529 N 0 3 0 0 0 0 4.4075 6.4366 1.9344 C 0 0 0 0 0 0 5.3971 5.5849 2.1845 N 0 0 0 0 0 0 1.0345 6.8112 2.6166 N 0 0 0 0 0 0 -1.4651 6.0642 0.6613 H 0 0 0 0 0 0 -1.5146 8.5164 0.1988 H 0 0 0 0 0 0 0.8655 5.4064 -2.9173 H 0 0 0 0 0 0 0.8820 4.8274 0.9296 H 0 0 0 0 0 0 3.0423 2.9252 1.5915 H 0 0 0 0 0 0 2.5096 1.3435 1.1652 H 0 0 0 0 0 0 3.5972 1.7547 -0.8266 H 0 0 0 0 0 0 2.1878 2.6721 -1.3046 H 0 0 0 0 0 0 2.0617 8.0201 -3.5047 H 0 0 0 0 0 0 0.6346 7.9358 -4.5677 H 0 0 0 0 0 0 1.5222 10.2985 -3.1944 H 0 0 0 0 0 0 -0.0647 10.0792 -3.9216 H 0 0 0 0 0 0 0.8365 11.4217 -1.2407 H 0 0 0 0 0 0 -0.2422 10.6727 -0.0922 H 0 0 0 0 0 0 3.2744 10.7203 -1.3393 H 0 0 0 0 0 0 6.2137 5.9076 1.6970 H 0 0 0 0 0 0 5.1701 4.7046 1.6844 H 0 0 0 0 0 0 0.8808 5.8207 2.8972 H 0 0 0 0 0 0 0.2845 7.2063 2.0698 H 0 0 0 0 0 0 3.1849 5.1970 -0.3426 O 0 5 0 0 0 0 0.0417 2.2368 3.2974 O 0 5 0 0 0 0 4.7828 7.4998 1.2133 N 0 0 0 0 0 0 2.9868 5.3396 3.0098 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 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 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 53 1 0 0 0 17 18 2 0 0 0 17 54 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 55 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 29 33 1 0 0 0 29 30 1 0 0 0 30 56 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 M CHG 3 30 1 53 -1 54 -1 M END > ZINC03943309 > 10_S_9_17_12_11 > -193.28 > 0.000110897 > 1 > 10_S_9_17_12_11 $$$$ ZINC03943309 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.0886 6.3129 -0.0413 C 0 0 0 0 0 0 -0.2526 7.7106 0.0288 C 0 0 0 0 0 0 -0.3507 8.4364 -1.1714 C 0 0 0 0 0 0 -0.3871 7.7790 -2.3936 C 0 0 0 0 0 0 -0.2435 6.3827 -2.4851 C 0 0 0 0 0 0 -0.0527 5.6412 -1.2932 C 0 0 0 0 0 0 0.3115 4.1822 -1.3682 C 0 0 0 0 0 0 0.7408 3.6945 -2.4166 O 0 0 0 0 0 0 0.1337 3.4890 -0.2462 N 0 0 0 0 0 0 0.4553 2.1090 0.0459 C 0 0 1 0 0 0 0.4637 1.5214 -0.8731 H 0 0 0 0 0 0 1.8282 2.0198 0.7545 C 0 0 0 0 0 0 3.0504 2.5044 -0.0687 C 0 0 0 0 0 0 3.8405 3.9547 0.6528 S 0 0 0 0 0 0 2.9109 5.0849 0.5683 O 0 0 0 0 0 0 4.1929 3.6155 2.0351 O 0 0 0 0 0 0 -0.7028 1.5999 0.9191 C 0 0 0 0 0 0 -1.3270 2.4620 1.5873 O 0 0 0 0 0 0 -0.4493 8.7639 -3.5182 C 0 0 0 0 0 0 -0.4205 10.1015 -2.7477 C 0 0 0 0 0 0 -0.2491 9.7716 -1.3277 N 0 0 0 0 0 0 0.7135 10.5495 -0.5403 C 0 0 0 0 0 0 2.0179 9.8035 -0.2574 C 0 0 0 0 0 0 2.8129 9.3107 -1.3129 C 0 0 0 0 0 0 3.8436 8.4691 -1.1185 N 0 0 0 0 0 0 4.0545 8.0448 0.1500 C 0 0 0 0 0 0 3.2735 8.6003 1.2187 C 0 0 0 0 0 0 2.2772 9.4982 1.0262 N 0 0 0 0 0 0 3.6206 8.1184 2.4945 C 0 0 0 0 0 0 4.5804 7.2281 2.7348 N 0 0 0 0 0 0 5.1787 6.7474 1.6387 C 0 0 0 0 0 0 6.0393 5.7523 1.8566 N 0 0 0 0 0 0 2.9854 8.5731 3.5807 N 0 0 0 0 0 0 0.0841 5.7670 0.8760 H 0 0 0 0 0 0 -0.2119 8.2101 0.9844 H 0 0 0 0 0 0 -0.2000 5.8888 -3.4450 H 0 0 0 0 0 0 -0.4205 3.8661 0.5146 H 0 0 0 0 0 0 1.7762 2.5663 1.6981 H 0 0 0 0 0 0 1.9901 0.9808 1.0423 H 0 0 0 0 0 0 3.8124 1.7334 -0.0986 H 0 0 0 0 0 0 2.7859 2.7550 -1.0919 H 0 0 0 0 0 0 0.4153 8.6452 -4.1714 H 0 0 0 0 0 0 -1.3638 8.6371 -4.0980 H 0 0 0 0 0 0 0.3758 10.7474 -3.1190 H 0 0 0 0 0 0 -1.3649 10.6325 -2.8743 H 0 0 0 0 0 0 0.9468 11.4879 -1.0436 H 0 0 0 0 0 0 0.2421 10.8185 0.4060 H 0 0 0 0 0 0 2.5665 9.5339 -2.3402 H 0 0 0 0 0 0 5.9977 5.1065 1.0577 H 0 0 0 0 0 0 5.7104 5.2095 2.6473 H 0 0 0 0 0 0 2.9341 7.9202 4.3478 H 0 0 0 0 0 0 2.1072 9.0217 3.3549 H 0 0 0 0 0 0 5.0657 4.2005 -0.1241 O 0 5 0 0 0 0 -0.9471 0.3755 0.9042 O 0 5 0 0 0 0 5.0296 7.1557 0.3748 N 0 3 0 0 0 0 5.5242 6.7279 -0.4013 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 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 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 53 1 0 0 0 17 18 2 0 0 0 17 54 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 55 2 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 55 56 1 0 0 0 M CHG 3 53 -1 54 -1 55 1 M END > ZINC03943309 > 10_S_9_17_12_11 > -191.923 > 0.000132646 > 1 > 10_S_9_17_12_11 $$$$ ZINC03943584 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 10.1629 4.0359 -1.5757 C 0 0 0 0 0 0 8.8315 3.9358 -0.8170 C 0 0 0 0 0 0 8.6034 5.0668 0.2062 C 0 0 1 0 0 0 9.4853 5.1023 0.8466 H 0 0 0 0 0 0 8.4936 6.4595 -0.4669 C 0 0 0 0 0 0 7.9447 7.5563 0.4347 C 0 0 0 0 0 0 8.6246 7.9459 1.6044 C 0 0 0 0 0 0 8.1480 8.8765 2.4467 N 0 0 0 0 0 0 6.9519 9.4334 2.1317 C 0 0 0 0 0 0 6.2751 9.0341 0.9307 C 0 0 0 0 0 0 6.7712 8.1028 0.0804 N 0 0 0 0 0 0 5.0497 9.7004 0.7091 C 0 0 0 0 0 0 4.5631 10.6502 1.5112 N 0 0 0 0 0 0 5.2869 10.8976 2.5926 C 0 0 0 0 0 0 6.4480 10.3643 2.9593 N 0 0 0 0 0 0 4.7835 11.8038 3.4196 N 0 0 0 0 0 0 4.3254 9.4201 -0.3809 N 0 0 0 0 0 0 7.4457 4.7607 1.1071 C 0 0 0 0 0 0 7.4655 4.5339 2.4609 C 0 0 0 0 0 0 6.1658 4.3443 3.0173 C 0 0 0 0 0 0 5.1641 4.4170 2.0865 C 0 0 0 0 0 0 5.8128 4.6962 0.4868 S 0 0 0 0 0 0 3.6977 4.3561 2.2608 C 0 0 0 0 0 0 3.2172 4.4291 3.3931 O 0 0 0 0 0 0 2.9724 4.2062 1.1519 N 0 0 0 0 0 0 1.5317 4.1532 0.9883 C 0 0 1 0 0 0 1.0532 3.8980 1.9346 H 0 0 0 0 0 0 1.0034 5.5213 0.4808 C 0 0 0 0 0 0 1.2555 6.7156 1.4336 C 0 0 0 0 0 0 0.8626 8.0594 0.8237 C 0 0 0 0 0 0 -0.2989 8.4732 1.0326 O 0 0 0 0 0 0 1.2927 2.9947 0.0025 C 0 0 0 0 0 0 2.2010 2.7708 -0.8389 O 0 0 0 0 0 0 10.2025 4.9287 -2.1997 H 0 0 0 0 0 0 11.0095 4.0614 -0.8896 H 0 0 0 0 0 0 10.2936 3.1751 -2.2320 H 0 0 0 0 0 0 8.8126 2.9799 -0.2911 H 0 0 0 0 0 0 8.0012 3.8995 -1.5245 H 0 0 0 0 0 0 9.4578 6.7759 -0.8629 H 0 0 0 0 0 0 7.8263 6.3800 -1.3272 H 0 0 0 0 0 0 9.5621 7.4901 1.8825 H 0 0 0 0 0 0 5.0839 11.7166 4.3737 H 0 0 0 0 0 0 3.7952 11.9446 3.2689 H 0 0 0 0 0 0 4.6005 8.5401 -0.7861 H 0 0 0 0 0 0 3.3095 9.3520 -0.1705 H 0 0 0 0 0 0 8.3529 4.5233 3.0751 H 0 0 0 0 0 0 5.9893 4.1860 4.0707 H 0 0 0 0 0 0 3.4071 3.9300 0.2782 H 0 0 0 0 0 0 1.4497 5.7391 -0.4906 H 0 0 0 0 0 0 -0.0687 5.4396 0.2987 H 0 0 0 0 0 0 0.7100 6.5738 2.3655 H 0 0 0 0 0 0 2.3093 6.7823 1.6971 H 0 0 0 0 0 0 1.7435 8.6775 0.1826 O 0 5 0 0 0 0 0.2531 2.3123 0.1298 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 18 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 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 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC03943584 > 3_S_18_5_2_4 > 26_S_25_32_28_27 > -58.0957 > 7.61489e-05 > 1 > 3_S_18_5_2_4 > 26_S_25_32_28_27 $$$$ ZINC03943584 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 9.9338 3.8654 -2.0146 C 0 0 0 0 0 0 8.6582 4.0635 -1.1825 C 0 0 0 0 0 0 8.8236 5.0623 -0.0198 C 0 0 1 0 0 0 9.7046 4.7402 0.5369 H 0 0 0 0 0 0 9.1410 6.5160 -0.5118 C 0 0 0 0 0 0 8.4327 7.6093 0.2775 C 0 0 0 0 0 0 8.8321 7.9321 1.5906 C 0 0 0 0 0 0 8.0213 8.5701 2.4530 N 0 0 0 0 0 0 6.7704 8.8486 2.0196 C 0 0 0 0 0 0 6.4329 8.6298 0.6419 C 0 0 0 0 0 0 7.2774 8.0540 -0.2424 N 0 0 0 0 0 0 5.1084 8.9698 0.3036 C 0 0 0 0 0 0 4.2134 9.4094 1.1738 N 0 3 0 0 0 0 4.6075 9.4366 2.4417 C 0 0 0 0 0 0 3.6566 9.6094 3.3567 N 0 0 0 0 0 0 4.6547 8.7940 -0.9472 N 0 0 0 0 0 0 7.6802 4.9796 0.9613 C 0 0 0 0 0 0 7.7748 4.8683 2.3272 C 0 0 0 0 0 0 6.5394 5.1125 2.9965 C 0 0 0 0 0 0 5.5044 5.3649 2.1372 C 0 0 0 0 0 0 6.0050 5.1654 0.4748 S 0 0 0 0 0 0 4.1396 5.8512 2.4142 C 0 0 0 0 0 0 3.9561 6.6370 3.3481 O 0 0 0 0 0 0 3.1689 5.3934 1.6280 N 0 0 0 0 0 0 1.7670 5.2601 1.9858 C 0 0 1 0 0 0 1.5258 5.6838 2.9620 H 0 0 0 0 0 0 0.8651 5.8244 0.8538 C 0 0 0 0 0 0 0.2808 7.2324 1.1128 C 0 0 0 0 0 0 1.3016 8.3553 1.0246 C 0 0 0 0 0 0 1.9243 8.5309 -0.0461 O 0 0 0 0 0 0 1.6119 3.7265 2.0393 C 0 0 0 0 0 0 2.3246 3.0576 1.2471 O 0 0 0 0 0 0 10.2430 4.7883 -2.5051 H 0 0 0 0 0 0 10.7606 3.5174 -1.3949 H 0 0 0 0 0 0 9.7702 3.1202 -2.7937 H 0 0 0 0 0 0 8.3677 3.0938 -0.7745 H 0 0 0 0 0 0 7.8344 4.3721 -1.8282 H 0 0 0 0 0 0 10.2163 6.6944 -0.5078 H 0 0 0 0 0 0 8.8304 6.6222 -1.5524 H 0 0 0 0 0 0 9.7562 7.5550 2.0024 H 0 0 0 0 0 0 3.7625 8.9304 4.0934 H 0 0 0 0 0 0 2.7269 9.4374 2.9041 H 0 0 0 0 0 0 5.1689 8.1037 -1.4732 H 0 0 0 0 0 0 3.6355 8.6372 -0.9531 H 0 0 0 0 0 0 8.6922 4.7138 2.8752 H 0 0 0 0 0 0 6.4511 5.1520 4.0723 H 0 0 0 0 0 0 3.3891 4.5761 1.0586 H 0 0 0 0 0 0 1.3914 5.8043 -0.1014 H 0 0 0 0 0 0 0.0117 5.1584 0.7168 H 0 0 0 0 0 0 -0.4909 7.4437 0.3739 H 0 0 0 0 0 0 -0.2073 7.2612 2.0868 H 0 0 0 0 0 0 1.5192 9.0531 2.0437 O 0 5 0 0 0 0 0.8251 3.2496 2.8819 O 0 5 0 0 0 0 5.8556 9.2754 2.9054 N 0 0 0 0 0 0 3.2277 9.5124 0.9038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 54 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 55 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 M CHG 3 13 1 52 -1 53 -1 M END > ZINC03943584 > 3_S_17_5_2_4 > 25_S_24_31_27_26 > -168.272 > 9.99315e-05 > 1 > 3_S_17_5_2_4 > 25_S_24_31_27_26 $$$$ ZINC03943584 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 9.8968 4.2182 -1.8760 C 0 0 0 0 0 0 8.6427 4.2922 -0.9906 C 0 0 0 0 0 0 8.8706 4.9402 0.3937 C 0 0 1 0 0 0 9.7940 4.4957 0.7670 H 0 0 0 0 0 0 9.1347 6.4741 0.2972 C 0 0 0 0 0 0 7.9031 7.3571 0.4346 C 0 0 0 0 0 0 7.4731 7.7820 1.7059 C 0 0 0 0 0 0 6.3155 8.4264 1.8956 N 0 0 0 0 0 0 5.5249 8.6296 0.8151 C 0 0 0 0 0 0 6.0152 8.2564 -0.4819 C 0 0 0 0 0 0 7.2066 7.6335 -0.6831 N 0 0 0 0 0 0 5.1277 8.5702 -1.5299 C 0 0 0 0 0 0 3.9251 9.1213 -1.3804 N 0 0 0 0 0 0 3.5472 9.2795 -0.0984 C 0 0 0 0 0 0 2.2536 9.5436 0.0903 N 0 0 0 0 0 0 5.4767 8.3113 -2.7967 N 0 0 0 0 0 0 7.7853 4.5657 1.3714 C 0 0 0 0 0 0 7.9117 4.1597 2.6787 C 0 0 0 0 0 0 6.6570 4.0015 3.3496 C 0 0 0 0 0 0 5.5841 4.3136 2.5579 C 0 0 0 0 0 0 6.0977 4.6559 0.9245 S 0 0 0 0 0 0 4.1316 4.3821 2.8212 C 0 0 0 0 0 0 3.5634 3.5566 3.5349 O 0 0 0 0 0 0 3.5328 5.4125 2.2294 N 0 0 0 0 0 0 2.1556 5.6285 1.8328 C 0 0 1 0 0 0 1.7006 4.6655 1.5991 H 0 0 0 0 0 0 1.2985 6.3302 2.9285 C 0 0 0 0 0 0 2.0000 7.2749 3.9438 C 0 0 0 0 0 0 2.4295 8.6235 3.3749 C 0 0 0 0 0 0 1.6713 9.2289 2.5856 O 0 0 0 0 0 0 2.2930 6.3616 0.4803 C 0 0 0 0 0 0 3.4448 6.4344 -0.0211 O 0 0 0 0 0 0 10.2591 5.2067 -2.1559 H 0 0 0 0 0 0 10.7069 3.6892 -1.3736 H 0 0 0 0 0 0 9.6782 3.6824 -2.8000 H 0 0 0 0 0 0 8.2912 3.2698 -0.8426 H 0 0 0 0 0 0 7.8389 4.8088 -1.5182 H 0 0 0 0 0 0 9.8006 6.7522 1.1145 H 0 0 0 0 0 0 9.6745 6.7380 -0.6109 H 0 0 0 0 0 0 8.0304 7.5447 2.5998 H 0 0 0 0 0 0 2.0164 9.5243 1.1066 H 0 0 0 0 0 0 1.7568 8.6951 -0.2164 H 0 0 0 0 0 0 6.2104 7.6172 -2.8184 H 0 0 0 0 0 0 4.6753 8.0790 -3.3618 H 0 0 0 0 0 0 8.8507 4.0013 3.1877 H 0 0 0 0 0 0 6.5734 3.7167 4.3879 H 0 0 0 0 0 0 4.0944 5.9504 1.5734 H 0 0 0 0 0 0 0.4677 6.8576 2.4571 H 0 0 0 0 0 0 0.8284 5.5411 3.5133 H 0 0 0 0 0 0 1.3106 7.4931 4.7577 H 0 0 0 0 0 0 2.8587 6.7850 4.4018 H 0 0 0 0 0 0 3.5702 9.0474 3.6445 O 0 5 0 0 0 0 1.3309 6.9967 -0.0022 O 0 5 0 0 0 0 4.3230 9.1809 0.9831 N 0 3 0 0 0 0 3.9737 9.3378 1.9371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 54 1 0 0 0 10 11 1 0 0 0 10 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 14 54 2 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 54 55 1 0 0 0 M CHG 3 52 -1 53 -1 54 1 M END > ZINC03943584 > 3_S_17_5_2_4 > 25_S_24_31_27_26 > -204.057 > 0.000120936 > 1 > 3_S_17_5_2_4 > 25_S_24_31_27_26 $$$$ ZINC03943589 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.6907 -0.1182 -0.9943 C 0 0 0 0 0 0 -0.6526 -1.6448 -1.1651 C 0 0 0 0 0 0 0.7673 -2.2153 -1.3662 C 0 0 1 0 0 0 1.2192 -1.6712 -2.1975 H 0 0 0 0 0 0 1.7014 -2.0070 -0.1425 C 0 0 0 0 0 0 2.9061 -2.9405 -0.0985 C 0 0 0 0 0 0 4.0735 -2.6651 -0.8358 C 0 0 0 0 0 0 5.1200 -3.5049 -0.8767 N 0 0 0 0 0 0 4.9978 -4.6819 -0.2113 C 0 0 0 0 0 0 3.8023 -4.9421 0.5395 C 0 0 0 0 0 0 2.7695 -4.0667 0.6204 N 0 0 0 0 0 0 3.7883 -6.1979 1.1808 C 0 0 0 0 0 0 4.7917 -7.0709 1.1485 N 0 0 0 0 0 0 5.8273 -6.7133 0.3911 C 0 0 0 0 0 0 6.0065 -5.5616 -0.2585 N 0 0 0 0 0 0 6.8283 -7.5786 0.3678 N 0 0 0 0 0 0 2.7080 -6.5726 1.8817 N 0 0 0 0 0 0 0.7389 -3.6739 -1.8047 C 0 0 0 0 0 0 0.1134 -4.6509 -1.0076 C 0 0 0 0 0 0 0.3888 -6.0030 -1.2771 C 0 0 0 0 0 0 1.2432 -6.3180 -2.3497 C 0 0 0 0 0 0 1.7177 -5.2740 -3.1611 C 0 0 0 0 0 0 1.4767 -3.9686 -2.8942 N 0 0 0 0 0 0 1.6748 -7.7270 -2.5894 C 0 0 0 0 0 0 1.6197 -8.2309 -3.7103 O 0 0 0 0 0 0 2.1255 -8.3280 -1.4912 N 0 0 0 0 0 0 2.4068 -9.7231 -1.2369 C 0 0 1 0 0 0 1.9391 -10.3521 -1.9955 H 0 0 0 0 0 0 3.9350 -9.9725 -1.1941 C 0 0 0 0 0 0 4.6828 -9.6168 -2.5005 C 0 0 0 0 0 0 6.1865 -9.8643 -2.4081 C 0 0 0 0 0 0 6.9048 -8.9040 -2.0477 O 0 0 0 0 0 0 1.7031 -9.9603 0.1137 C 0 0 0 0 0 0 1.6106 -8.9674 0.8864 O 0 0 0 0 0 0 -1.7190 0.2344 -0.9116 H 0 0 0 0 0 0 -0.1625 0.1976 -0.0945 H 0 0 0 0 0 0 -0.2359 0.3855 -1.8478 H 0 0 0 0 0 0 -1.2552 -1.9077 -2.0359 H 0 0 0 0 0 0 -1.1329 -2.1247 -0.3119 H 0 0 0 0 0 0 1.1306 -2.1912 0.7684 H 0 0 0 0 0 0 2.0351 -0.9717 -0.0850 H 0 0 0 0 0 0 4.1650 -1.7674 -1.4273 H 0 0 0 0 0 0 7.0694 -7.8170 -0.6077 H 0 0 0 0 0 0 6.5227 -8.4494 0.7676 H 0 0 0 0 0 0 1.9149 -5.9951 1.6624 H 0 0 0 0 0 0 2.4720 -7.5662 1.7313 H 0 0 0 0 0 0 -0.4566 -4.3878 -0.1305 H 0 0 0 0 0 0 -0.0009 -6.7807 -0.6340 H 0 0 0 0 0 0 2.3629 -5.4760 -4.0040 H 0 0 0 0 0 0 2.0088 -7.8932 -0.5805 H 0 0 0 0 0 0 4.3720 -9.4129 -0.3667 H 0 0 0 0 0 0 4.1118 -11.0234 -0.9621 H 0 0 0 0 0 0 4.2832 -10.1974 -3.3310 H 0 0 0 0 0 0 4.5352 -8.5677 -2.7523 H 0 0 0 0 0 0 6.6060 -11.0032 -2.7079 O 0 5 0 0 0 0 1.1820 -11.0751 0.3227 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 18 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 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 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 33 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC03943589 > 3_S_18_5_2_4 > 27_S_26_33_29_28 > -98.5228 > 7.43081e-05 > 1 > 3_S_18_5_2_4 > 27_S_26_33_29_28 $$$$ ZINC03943589 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.5192 -0.3285 -2.0890 C 0 0 0 0 0 0 -0.5829 -1.8293 -1.7640 C 0 0 0 0 0 0 0.7993 -2.5124 -1.6774 C 0 0 1 0 0 0 1.3340 -2.2659 -2.5966 H 0 0 0 0 0 0 1.6743 -1.9850 -0.5049 C 0 0 0 0 0 0 2.8970 -2.8389 -0.1939 C 0 0 0 0 0 0 4.1614 -2.5660 -0.7546 C 0 0 0 0 0 0 5.2257 -3.3678 -0.5694 N 0 0 0 0 0 0 5.0129 -4.5286 0.0972 C 0 0 0 0 0 0 3.7247 -4.7677 0.6860 C 0 0 0 0 0 0 2.6894 -3.9030 0.5957 N 0 0 0 0 0 0 3.6040 -6.0078 1.3380 C 0 0 0 0 0 0 4.5726 -6.9047 1.4181 N 0 3 0 0 0 0 5.6822 -6.6064 0.7466 C 0 0 0 0 0 0 6.5436 -7.6111 0.5939 N 0 0 0 0 0 0 2.4360 -6.3660 1.8986 N 0 0 0 0 0 0 0.6863 -4.0363 -1.6760 C 0 0 0 0 0 0 -0.1632 -4.7137 -0.7777 C 0 0 0 0 0 0 -0.0483 -6.1140 -0.6744 C 0 0 0 0 0 0 0.9152 -6.7803 -1.4519 C 0 0 0 0 0 0 1.6563 -6.0198 -2.3803 C 0 0 0 0 0 0 1.5343 -4.6776 -2.5017 N 0 0 0 0 0 0 1.1439 -8.2524 -1.2722 C 0 0 0 0 0 0 0.2026 -9.0069 -1.0244 O 0 0 0 0 0 0 2.4206 -8.6371 -1.3209 N 0 0 0 0 0 0 3.0031 -9.8891 -0.8546 C 0 0 1 0 0 0 2.2455 -10.6698 -0.7756 H 0 0 0 0 0 0 4.1388 -10.3263 -1.8461 C 0 0 0 0 0 0 4.6680 -9.2932 -2.8869 C 0 0 0 0 0 0 5.3261 -8.0715 -2.2550 C 0 0 0 0 0 0 6.5486 -8.1089 -1.9971 O 0 0 0 0 0 0 3.5415 -9.6117 0.5708 C 0 0 0 0 0 0 4.7775 -9.6299 0.7964 O 0 0 0 0 0 0 -1.5223 0.0832 -2.2034 H 0 0 0 0 0 0 -0.0235 0.2345 -1.2983 H 0 0 0 0 0 0 0.0186 -0.1489 -3.0206 H 0 0 0 0 0 0 -1.1600 -2.3212 -2.5487 H 0 0 0 0 0 0 -1.1396 -1.9832 -0.8394 H 0 0 0 0 0 0 1.0690 -1.9597 0.4018 H 0 0 0 0 0 0 1.9852 -0.9578 -0.6916 H 0 0 0 0 0 0 4.3222 -1.7051 -1.3853 H 0 0 0 0 0 0 6.7651 -7.6593 -0.4171 H 0 0 0 0 0 0 6.0170 -8.4896 0.7363 H 0 0 0 0 0 0 1.6653 -5.8679 1.4800 H 0 0 0 0 0 0 2.3157 -7.3911 1.8525 H 0 0 0 0 0 0 -0.8331 -4.1792 -0.1231 H 0 0 0 0 0 0 -0.6471 -6.6615 0.0395 H 0 0 0 0 0 0 2.3756 -6.4858 -3.0372 H 0 0 0 0 0 0 3.1438 -7.9342 -1.5144 H 0 0 0 0 0 0 4.9880 -10.7623 -1.3190 H 0 0 0 0 0 0 3.7404 -11.1609 -2.4206 H 0 0 0 0 0 0 5.4059 -9.7720 -3.5297 H 0 0 0 0 0 0 3.8658 -8.9600 -3.5448 H 0 0 0 0 0 0 4.5760 -7.1433 -1.8775 O 0 5 0 0 0 0 2.7401 -9.1566 1.4183 O 0 5 0 0 0 0 6.0152 -5.4143 0.2236 N 0 0 0 0 0 0 4.3940 -7.8441 1.7824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 56 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 57 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 56 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 M CHG 3 13 1 54 -1 55 -1 M END > ZINC03943589 > 3_S_17_5_2_4 > 26_S_25_32_28_27 > -229.451 > 8.60046e-05 > 1 > 3_S_17_5_2_4 > 26_S_25_32_28_27 $$$$ ZINC03943589 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.6942 -0.4929 -2.3312 C 0 0 0 0 0 0 -0.5564 -1.9846 -1.9890 C 0 0 0 0 0 0 0.9076 -2.4593 -1.8691 C 0 0 1 0 0 0 1.4153 -2.1532 -2.7860 H 0 0 0 0 0 0 1.6811 -1.7924 -0.6844 C 0 0 0 0 0 0 2.7068 -2.6971 -0.0043 C 0 0 0 0 0 0 3.9598 -2.9552 -0.5986 C 0 0 0 0 0 0 4.7605 -3.9549 -0.1883 N 0 0 0 0 0 0 4.2961 -4.7526 0.8013 C 0 0 0 0 0 0 3.0683 -4.4095 1.4596 C 0 0 0 0 0 0 2.2850 -3.3715 1.0809 N 0 0 0 0 0 0 2.7179 -5.2732 2.5138 C 0 0 0 0 0 0 3.4196 -6.3388 2.8883 N 0 0 0 0 0 0 4.4945 -6.5954 2.1283 C 0 0 0 0 0 0 5.1652 -7.6987 2.4457 N 0 0 0 0 0 0 1.6053 -5.0493 3.2229 N 0 0 0 0 0 0 1.0323 -3.9825 -1.8489 C 0 0 0 0 0 0 0.2446 -4.7749 -0.9925 C 0 0 0 0 0 0 0.6810 -6.0843 -0.7171 C 0 0 0 0 0 0 1.8720 -6.5506 -1.3050 C 0 0 0 0 0 0 2.4933 -5.7383 -2.2769 C 0 0 0 0 0 0 2.0929 -4.4680 -2.5202 N 0 0 0 0 0 0 2.5240 -7.7967 -0.7860 C 0 0 0 0 0 0 2.3545 -8.0912 0.3999 O 0 0 0 0 0 0 3.2924 -8.4908 -1.6300 N 0 0 0 0 0 0 4.2047 -9.5936 -1.3313 C 0 0 1 0 0 0 3.5904 -10.4579 -1.0775 H 0 0 0 0 0 0 5.0275 -9.9321 -2.5970 C 0 0 0 0 0 0 4.2083 -10.3511 -3.8482 C 0 0 0 0 0 0 3.6843 -9.2169 -4.7359 C 0 0 0 0 0 0 3.4079 -9.5151 -5.9155 O 0 0 0 0 0 0 5.0987 -9.3032 -0.1118 C 0 0 0 0 0 0 5.7954 -8.2606 -0.0842 O 0 0 0 0 0 0 -1.7432 -0.2193 -2.4474 H 0 0 0 0 0 0 -0.2737 0.1401 -1.5496 H 0 0 0 0 0 0 -0.1869 -0.2550 -3.2669 H 0 0 0 0 0 0 -1.0431 -2.5611 -2.7776 H 0 0 0 0 0 0 -1.1034 -2.2047 -1.0722 H 0 0 0 0 0 0 0.9666 -1.4955 0.0838 H 0 0 0 0 0 0 2.1598 -0.8716 -1.0166 H 0 0 0 0 0 0 4.2735 -2.4343 -1.4918 H 0 0 0 0 0 0 5.5852 -8.0901 1.5787 H 0 0 0 0 0 0 4.5544 -8.4414 2.7509 H 0 0 0 0 0 0 0.9625 -4.4134 2.7705 H 0 0 0 0 0 0 1.1887 -5.8600 3.6535 H 0 0 0 0 0 0 -0.5950 -4.3651 -0.4543 H 0 0 0 0 0 0 0.1633 -6.6820 0.0192 H 0 0 0 0 0 0 3.4178 -6.0299 -2.7515 H 0 0 0 0 0 0 3.3400 -8.2028 -2.6222 H 0 0 0 0 0 0 5.6648 -9.0830 -2.8508 H 0 0 0 0 0 0 5.7128 -10.7427 -2.3500 H 0 0 0 0 0 0 4.8420 -10.9666 -4.4858 H 0 0 0 0 0 0 3.3665 -10.9793 -3.5602 H 0 0 0 0 0 0 3.5390 -8.0817 -4.2283 O 0 5 0 0 0 0 4.9757 -9.9919 0.9224 O 0 5 0 0 0 0 4.9974 -5.8349 1.1512 N 0 3 0 0 0 0 5.8171 -6.1287 0.6227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 56 1 0 0 0 10 11 1 0 0 0 10 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 14 56 2 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 56 57 1 0 0 0 M CHG 3 54 -1 55 -1 56 1 M END > ZINC03943589 > 3_S_17_5_2_4 > 26_S_25_32_28_27 > -215.41 > 8.23813e-05 > 1 > 3_S_17_5_2_4 > 26_S_25_32_28_27 $$$$ ZINC03943718 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.4229 1.7019 -2.8671 C 0 0 0 0 0 0 0.0376 1.7953 -2.5881 O 0 0 0 0 0 0 -0.4642 2.9343 -3.2407 N 0 0 0 0 0 0 -1.6589 3.2980 -2.9316 C 0 0 0 0 0 0 -2.2191 4.4825 -3.6519 C 0 0 0 0 0 0 -2.8545 5.5235 -3.0047 C 0 0 0 0 0 0 -3.3481 6.7906 -4.0922 S 0 0 0 0 0 0 -2.6310 5.8735 -5.4024 C 0 0 0 0 0 0 -2.0805 4.7248 -5.0310 N 0 0 0 0 0 0 -2.6451 6.3216 -6.7036 N 0 0 0 0 0 0 -2.6265 2.6670 -1.9074 C 0 0 0 0 0 0 -3.8176 2.9759 -1.8234 O 0 0 0 0 0 0 -2.0698 1.7768 -1.0844 N 0 0 0 0 0 0 -2.6754 1.2886 0.1470 C 0 0 1 0 0 0 -3.7269 1.0102 0.0699 H 0 0 0 0 0 0 -1.8153 0.2220 0.8298 C 0 0 2 0 0 0 -2.3582 -0.7000 1.0436 H 0 0 0 0 0 0 -1.7115 1.1031 1.9815 N 0 0 0 0 0 0 -2.3242 2.1661 1.3538 C 0 0 0 0 0 0 -2.4311 3.3434 1.6263 O 0 0 0 0 0 0 -0.9779 0.9719 3.1571 C 0 0 0 0 0 0 0.1319 0.1855 3.1664 C 0 0 0 0 0 0 0.5976 -0.6016 1.9373 C 0 0 0 0 0 0 -0.0905 -0.1104 0.3214 S 0 0 0 0 0 0 0.9022 -0.0211 4.3862 C 0 0 0 0 0 0 1.9120 0.7490 4.8491 C 0 0 0 0 0 0 2.3795 1.9526 4.1897 C 0 0 0 0 0 0 3.4967 2.1121 3.7064 O 0 0 0 0 0 0 1.4756 2.9191 4.1962 N 0 0 0 0 0 0 -1.6702 1.6748 4.3765 C 0 0 0 0 0 0 -2.9106 1.5390 4.4505 O 0 0 0 0 0 0 1.6083 1.5971 -3.9372 H 0 0 0 0 0 0 1.9614 2.5774 -2.5001 H 0 0 0 0 0 0 1.8355 0.8254 -2.3665 H 0 0 0 0 0 0 -3.0775 5.6018 -1.9496 H 0 0 0 0 0 0 -2.4129 5.6547 -7.4230 H 0 0 0 0 0 0 -3.2952 7.0483 -6.9573 H 0 0 0 0 0 0 -1.0840 1.5755 -1.2403 H 0 0 0 0 0 0 0.3397 -1.6470 2.1047 H 0 0 0 0 0 0 1.6851 -0.5520 1.8741 H 0 0 0 0 0 0 0.6385 -0.8825 4.9795 H 0 0 0 0 0 0 2.4022 0.4621 5.7659 H 0 0 0 0 0 0 0.5388 2.7100 4.6034 H 0 0 0 0 0 0 1.6484 3.7968 3.7479 H 0 0 0 0 0 0 -0.9141 2.2941 5.1582 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 19 1 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 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 30 31 2 0 0 0 30 45 1 0 0 0 M CHG 1 45 -1 M END > ZINC03943718 > 14_R_13_16_19_15 > 16_R_24_18_14_17 > -37.3552 > 7.79517e-05 > 1 > 14_R_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC03949352 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -5.0114 5.7382 2.0144 C 0 0 0 0 0 0 -6.0813 6.4746 2.5575 C 0 0 0 0 0 0 -6.0235 6.9225 3.8899 C 0 0 0 0 0 0 -4.8972 6.6270 4.6768 C 0 0 0 0 0 0 -3.8278 5.8887 4.1339 C 0 0 0 0 0 0 -3.8618 5.4419 2.7896 C 0 0 0 0 0 0 -2.7685 4.6771 2.2574 N 0 0 0 0 0 0 -1.8907 3.9006 3.1413 C 0 0 0 0 0 0 -0.9294 3.1484 2.2265 C 0 0 0 0 0 0 -1.3166 3.6522 0.8660 C 0 0 0 0 0 0 -0.7742 3.3023 -0.3182 C 0 0 0 0 0 0 0.2816 2.3170 -0.4836 C 0 0 0 0 0 0 0.0520 0.9886 -0.2911 C 0 0 0 0 0 0 1.1123 0.0917 -0.4109 N 0 0 0 0 0 0 2.5435 0.2963 -0.2590 C 0 0 1 0 0 0 2.8416 0.4868 0.7733 H 0 0 0 0 0 0 2.7523 -1.1574 -0.6937 C 0 0 1 0 0 0 3.0630 -1.8102 0.1231 H 0 0 0 0 0 0 1.2495 -1.1548 -0.9848 C 0 0 0 0 0 0 0.4936 -1.8897 -1.5840 O 0 0 0 0 0 0 3.5356 -1.2576 -1.9184 N 0 0 0 0 0 0 4.1718 -2.3538 -2.3399 C 0 0 0 0 0 0 4.3438 -3.3368 -1.6122 O 0 0 0 0 0 0 4.6682 -2.3358 -3.8050 C 0 0 0 0 0 0 5.3773 -3.2514 -4.3643 N 0 0 0 0 0 0 5.7251 -4.3376 -3.4768 O 0 0 0 0 0 0 4.2236 -1.1837 -4.6603 C 0 0 0 0 0 0 3.9112 -1.3772 -5.9897 C 0 0 0 0 0 0 3.3996 0.0881 -6.7845 S 0 0 0 0 0 0 3.6623 0.9363 -5.2737 C 0 0 0 0 0 0 4.1111 0.1671 -4.2909 N 0 0 0 0 0 0 3.4153 2.2795 -5.1219 N 0 0 0 0 0 0 2.9428 1.7080 -1.3527 S 0 0 0 0 0 0 1.6754 2.8812 -0.7726 C 0 0 0 0 0 0 -1.2787 0.2903 0.1867 C 0 0 0 0 0 0 -1.1253 -0.6491 0.9998 O 0 0 0 0 0 0 -2.3968 4.6081 0.9557 C 0 0 0 0 0 0 -2.8453 5.2994 0.0360 O 0 0 0 0 0 0 -7.0545 7.6366 4.4244 O 0 0 0 0 0 0 -5.0967 5.3921 0.9944 H 0 0 0 0 0 0 -6.9407 6.6822 1.9380 H 0 0 0 0 0 0 -4.8532 6.9651 5.7015 H 0 0 0 0 0 0 -2.9816 5.6820 4.7700 H 0 0 0 0 0 0 -2.4771 3.2086 3.7476 H 0 0 0 0 0 0 -1.3310 4.5589 3.8051 H 0 0 0 0 0 0 -1.0824 2.0716 2.2988 H 0 0 0 0 0 0 0.1153 3.3707 2.4428 H 0 0 0 0 0 0 -1.1805 3.7423 -1.2179 H 0 0 0 0 0 0 3.4614 -0.4663 -2.5527 H 0 0 0 0 0 0 5.2389 -4.1418 -2.6701 H 0 0 0 0 0 0 3.9436 -2.3091 -6.5345 H 0 0 0 0 0 0 3.3080 2.5830 -4.1632 H 0 0 0 0 0 0 2.7544 2.6929 -5.7610 H 0 0 0 0 0 0 1.5932 3.6877 -1.5012 H 0 0 0 0 0 0 2.0376 3.3302 0.1521 H 0 0 0 0 0 0 -7.7691 7.7545 3.8187 H 0 0 0 0 0 0 -2.3547 0.8029 -0.1876 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 7 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 37 38 2 0 0 0 39 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03949352 > 15_R_33_14_17_16 > 17_R_21_15_19_18 > 34.6824 > 9.64721e-05 > 1 > 15_R_33_14_17_16 > 17_R_21_15_19_18 $$$$ ZINC03949353 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 1.6434 5.4996 -5.3906 C 0 0 0 0 0 0 2.3040 4.3263 -4.9843 C 0 0 0 0 0 0 2.2668 3.9024 -3.6336 C 0 0 0 0 0 0 1.5652 4.7062 -2.6973 C 0 0 0 0 0 0 0.8958 5.8879 -3.0929 C 0 0 0 0 0 0 0.9403 6.2743 -4.4513 C 0 0 0 0 0 0 0.1635 6.7099 -2.1067 N 0 3 0 0 0 0 -0.4109 7.7183 -2.5092 O 0 0 0 0 0 0 0.1566 6.3535 -0.9335 O 0 5 0 0 0 0 2.9607 2.7057 -3.2410 N 0 0 0 0 0 0 4.0798 2.1870 -4.0377 C 0 0 0 0 0 0 4.6159 0.9780 -3.2792 C 0 0 0 0 0 0 3.6764 0.8849 -2.1121 C 0 0 0 0 0 0 3.7080 -0.0177 -1.1104 C 0 0 0 0 0 0 4.7163 -1.0563 -0.9677 C 0 0 0 0 0 0 6.0014 -0.7560 -0.6357 C 0 0 0 0 0 0 6.9483 -1.7802 -0.4863 N 0 0 0 0 0 0 6.8546 -3.2149 -0.7615 C 0 0 1 0 0 0 7.0664 -3.4536 -1.8054 H 0 0 0 0 0 0 8.0637 -3.4353 0.1478 C 0 0 1 0 0 0 8.9116 -3.9159 -0.3409 H 0 0 0 0 0 0 8.1131 -1.9052 0.2477 C 0 0 0 0 0 0 8.8042 -1.1321 0.8746 O 0 0 0 0 0 0 7.6678 -3.9941 1.4327 N 0 0 0 0 0 0 8.5412 -4.2593 2.4106 C 0 0 0 0 0 0 9.6728 -4.6987 2.1900 O 0 0 0 0 0 0 8.0448 -3.8328 3.8055 C 0 0 0 0 0 0 8.2667 -4.4135 4.9274 N 0 0 0 0 0 0 8.9388 -5.6693 4.7585 O 0 0 0 0 0 0 7.3263 -2.5239 3.7978 C 0 0 0 0 0 0 7.8623 -1.4249 4.4293 C 0 0 0 0 0 0 6.9581 0.0293 4.1019 S 0 0 0 0 0 0 5.8402 -0.9350 3.1553 C 0 0 0 0 0 0 6.1155 -2.2369 3.1445 N 0 0 0 0 0 0 4.7813 -0.3821 2.4821 N 0 0 0 0 0 0 5.1676 -3.7463 -0.2996 S 0 0 0 0 0 0 4.2688 -2.4873 -1.2450 C 0 0 0 0 0 0 6.5673 0.6775 -0.3570 C 0 0 0 0 0 0 7.5106 1.0382 -1.0921 O 0 0 0 0 0 0 2.6656 1.9161 -2.1793 C 0 0 0 0 0 0 1.6704 2.0177 -1.4577 O 0 0 0 0 0 0 1.6776 5.8061 -6.4259 H 0 0 0 0 0 0 2.8320 3.7580 -5.7348 H 0 0 0 0 0 0 1.5410 4.4332 -1.6519 H 0 0 0 0 0 0 0.4372 7.1740 -4.7748 H 0 0 0 0 0 0 3.7425 1.8795 -5.0273 H 0 0 0 0 0 0 4.8516 2.9497 -4.1522 H 0 0 0 0 0 0 4.5869 0.0656 -3.8745 H 0 0 0 0 0 0 5.6403 1.1467 -2.9488 H 0 0 0 0 0 0 2.9627 0.0551 -0.3300 H 0 0 0 0 0 0 6.7626 -3.6503 1.7409 H 0 0 0 0 0 0 9.1582 -5.9051 5.6479 H 0 0 0 0 0 0 8.7751 -1.3746 5.0001 H 0 0 0 0 0 0 4.4271 -1.0047 1.7757 H 0 0 0 0 0 0 5.0980 0.4644 1.9863 H 0 0 0 0 0 0 3.2044 -2.5882 -1.0316 H 0 0 0 0 0 0 4.4025 -2.6846 -2.3085 H 0 0 0 0 0 0 5.9753 1.3248 0.5360 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 2 3 2 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 45 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 37 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 36 37 1 0 0 0 37 56 1 0 0 0 37 57 1 0 0 0 38 39 2 0 0 0 38 58 1 0 0 0 40 41 2 0 0 0 M CHG 3 7 1 9 -1 58 -1 M END > ZINC03949353 > 18_R_36_17_20_19 > 20_R_24_18_22_21 > 51.7321 > 0.000113562 > 1 > 18_R_36_17_20_19 > 20_R_24_18_22_21 $$$$ ZINC03949354 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 5.1305 2.3366 6.2987 C 0 0 0 0 0 0 6.1733 3.1070 6.8496 C 0 0 0 0 0 0 6.6695 4.2181 6.1479 C 0 0 0 0 0 0 6.1235 4.5626 4.9002 C 0 0 0 0 0 0 5.0825 3.7937 4.3481 C 0 0 0 0 0 0 4.5736 2.6591 5.0343 C 0 0 0 0 0 0 3.4990 1.8661 4.5006 N 0 0 0 0 0 0 2.6262 1.0878 5.3873 C 0 0 0 0 0 0 1.5828 0.4341 4.4874 C 0 0 0 0 0 0 1.9750 0.9217 3.1227 C 0 0 0 0 0 0 1.2964 0.7572 1.9674 C 0 0 0 0 0 0 0.0832 -0.0376 1.8022 C 0 0 0 0 0 0 -0.9316 0.4283 1.0258 C 0 0 0 0 0 0 -2.0629 -0.3647 0.7811 N 0 0 0 0 0 0 -2.4447 -1.6714 1.3158 C 0 0 1 0 0 0 -2.9524 -1.5954 2.2792 H 0 0 0 0 0 0 -3.4199 -1.8289 0.1493 C 0 0 1 0 0 0 -4.4585 -1.9706 0.4489 H 0 0 0 0 0 0 -3.0094 -0.3990 -0.2261 C 0 0 0 0 0 0 -3.2882 0.3338 -1.1498 O 0 0 0 0 0 0 -2.9112 -2.7602 -0.8474 N 0 0 0 0 0 0 -3.5782 -3.0672 -1.9654 C 0 0 0 0 0 0 -4.8062 -3.1825 -1.9965 O 0 0 0 0 0 0 -2.6803 -3.1226 -3.2165 C 0 0 0 0 0 0 -2.7947 -3.9011 -4.2294 N 0 0 0 0 0 0 -3.8093 -4.8953 -4.0310 O 0 0 0 0 0 0 -1.6474 -2.0450 -3.2449 C 0 0 0 0 0 0 -1.6975 -1.0487 -4.1928 C 0 0 0 0 0 0 -0.5283 0.2083 -3.8894 S 0 0 0 0 0 0 0.0285 -0.7095 -2.5025 C 0 0 0 0 0 0 -0.5881 -1.8769 -2.3367 N 0 0 0 0 0 0 1.0102 -0.2489 -1.6635 N 0 0 0 0 0 0 -0.9114 -2.6527 1.4607 S 0 0 0 0 0 0 0.0342 -1.4371 2.4175 C 0 0 0 0 0 0 -0.9979 1.8430 0.3614 C 0 0 0 0 0 0 -1.9263 2.5800 0.7536 O 0 0 0 0 0 0 3.1828 1.7174 3.1904 C 0 0 0 0 0 0 3.8414 2.1423 2.2408 O 0 0 0 0 0 0 6.6075 5.6449 4.2438 F 0 0 0 0 0 0 7.6766 4.9761 6.6654 O 0 0 0 0 0 0 4.7796 1.4892 6.8668 H 0 0 0 0 0 0 6.5926 2.8459 7.8100 H 0 0 0 0 0 0 4.6806 4.1041 3.3949 H 0 0 0 0 0 0 2.1583 1.7408 6.1253 H 0 0 0 0 0 0 3.1914 0.3179 5.9124 H 0 0 0 0 0 0 0.5691 0.7557 4.7310 H 0 0 0 0 0 0 1.6404 -0.6522 4.5469 H 0 0 0 0 0 0 1.7054 1.2178 1.0756 H 0 0 0 0 0 0 -1.9013 -2.7066 -0.9458 H 0 0 0 0 0 0 -3.8820 -5.2874 -4.8887 H 0 0 0 0 0 0 -2.4039 -0.9438 -5.0000 H 0 0 0 0 0 0 1.0104 -0.7420 -0.7865 H 0 0 0 0 0 0 0.8208 0.7393 -1.4377 H 0 0 0 0 0 0 -0.4124 -1.3612 3.4084 H 0 0 0 0 0 0 1.0464 -1.8221 2.5404 H 0 0 0 0 0 0 7.8804 5.6745 6.0576 H 0 0 0 0 0 0 -0.1045 2.0799 -0.4830 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 7 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 37 38 2 0 0 0 40 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03949354 > 15_R_33_14_17_16 > 17_R_21_15_19_18 > 44.182 > 0.000108754 > 1 > 15_R_33_14_17_16 > 17_R_21_15_19_18 $$$$ ZINC03949355 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 0.5852 3.2170 -3.8812 C 0 0 0 0 0 0 0.7229 2.0351 -4.6351 C 0 0 0 0 0 0 -0.2827 1.0496 -4.5932 C 0 0 0 0 0 0 -1.4304 1.2525 -3.8027 C 0 0 0 0 0 0 -1.5679 2.4341 -3.0501 C 0 0 0 0 0 0 -0.5576 3.4198 -3.0789 C 0 0 0 0 0 0 -0.7136 4.7007 -2.2682 C 0 0 0 0 0 0 -1.0191 4.5434 -0.8407 N 0 0 0 0 0 0 -1.9630 5.4859 -0.2416 C 0 0 0 0 0 0 -2.0817 5.0579 1.2191 C 0 0 0 0 0 0 -1.3039 3.7695 1.2443 C 0 0 0 0 0 0 -1.2453 2.8669 2.2441 C 0 0 0 0 0 0 -1.9835 2.9723 3.4924 C 0 0 0 0 0 0 -3.3338 2.8063 3.5298 C 0 0 0 0 0 0 -4.0207 2.8955 4.7494 N 0 0 0 0 0 0 -3.5551 3.2880 6.0805 C 0 0 1 0 0 0 -3.5742 4.3697 6.2262 H 0 0 0 0 0 0 -4.7794 2.5937 6.6775 C 0 0 1 0 0 0 -5.4213 3.2462 7.2699 H 0 0 0 0 0 0 -5.2041 2.3597 5.2219 C 0 0 0 0 0 0 -6.1322 1.7747 4.7075 O 0 0 0 0 0 0 -4.4231 1.3221 7.2907 N 0 0 0 0 0 0 -5.3214 0.5151 7.8662 C 0 0 0 0 0 0 -6.2787 0.9424 8.5167 O 0 0 0 0 0 0 -5.1178 -0.9720 7.5184 C 0 0 0 0 0 0 -5.3311 -1.9890 8.2704 N 0 0 0 0 0 0 -5.6571 -1.6049 9.6133 O 0 0 0 0 0 0 -4.7381 -1.1939 6.0916 C 0 0 0 0 0 0 -5.5978 -1.8327 5.2275 C 0 0 0 0 0 0 -5.0336 -1.7810 3.5788 S 0 0 0 0 0 0 -3.6058 -0.9335 4.1435 C 0 0 0 0 0 0 -3.5578 -0.7626 5.4624 N 0 0 0 0 0 0 -2.6328 -0.4843 3.2881 N 0 0 0 0 0 0 -1.8598 2.6328 6.2770 S 0 0 0 0 0 0 -1.1770 3.3121 4.7408 C 0 0 0 0 0 0 -4.2541 2.4815 2.3038 C 0 0 0 0 0 0 -5.1546 3.3145 2.0678 O 0 0 0 0 0 0 -0.6063 3.5684 -0.0051 C 0 0 0 0 0 0 0.2498 2.7188 -0.2562 O 0 0 0 0 0 0 -0.1452 -0.0817 -5.2975 N 0 0 0 0 0 0 1.3664 3.9610 -3.9147 H 0 0 0 0 0 0 1.6069 1.8936 -5.2383 H 0 0 0 0 0 0 -2.2111 0.5077 -3.7538 H 0 0 0 0 0 0 -2.4469 2.5719 -2.4356 H 0 0 0 0 0 0 -1.4940 5.2954 -2.7438 H 0 0 0 0 0 0 0.2032 5.2858 -2.3410 H 0 0 0 0 0 0 -1.6110 6.5135 -0.3343 H 0 0 0 0 0 0 -2.9303 5.4033 -0.7405 H 0 0 0 0 0 0 -1.6197 5.7802 1.8917 H 0 0 0 0 0 0 -3.1213 4.9228 1.5156 H 0 0 0 0 0 0 -0.6569 1.9722 2.0921 H 0 0 0 0 0 0 -3.6714 0.8516 6.7946 H 0 0 0 0 0 0 -5.9213 -2.4257 10.0023 H 0 0 0 0 0 0 -6.5616 -2.2586 5.4539 H 0 0 0 0 0 0 -2.0517 0.2129 3.7222 H 0 0 0 0 0 0 -3.0783 -0.0234 2.4805 H 0 0 0 0 0 0 -0.1540 2.9527 4.6271 H 0 0 0 0 0 0 -1.1275 4.3974 4.8276 H 0 0 0 0 0 0 -0.7321 -0.8570 -5.0261 H 0 0 0 0 0 0 0.7885 -0.3483 -5.5687 H 0 0 0 0 0 0 -3.9576 1.4448 1.6679 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 8 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 35 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 53 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 38 39 2 0 0 0 40 59 1 0 0 0 40 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC03949355 > 16_R_34_15_18_17 > 18_R_22_16_20_19 > 19.5157 > 0.000107571 > 1 > 16_R_34_15_18_17 > 18_R_22_16_20_19 $$$$ ZINC03949357 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -4.3727 -0.6298 -2.4983 C 0 0 0 0 0 0 -3.9558 -1.5285 -1.4968 C 0 0 0 0 0 0 -2.6906 -1.3774 -0.8914 C 0 0 0 0 0 0 -1.8509 -0.3147 -1.2863 C 0 0 0 0 0 0 -2.2734 0.5908 -2.2790 C 0 0 0 0 0 0 -3.5300 0.4281 -2.8912 C 0 0 0 0 0 0 -1.4725 1.6313 -2.6437 O 0 0 0 0 0 0 -2.2455 -2.3573 0.1851 C 0 0 0 0 0 0 -2.6896 -2.0299 1.5415 N 0 0 0 0 0 0 -3.4903 -3.0133 2.2684 C 0 0 0 0 0 0 -3.9653 -2.2857 3.5245 C 0 0 0 0 0 0 -3.2242 -0.9772 3.4463 C 0 0 0 0 0 0 -3.1546 -0.0182 4.3913 C 0 0 0 0 0 0 -3.7732 -0.1111 5.7039 C 0 0 0 0 0 0 -3.2924 -0.9612 6.6516 C 0 0 0 0 0 0 -3.8955 -1.0197 7.9165 N 0 0 0 0 0 0 -5.1165 -0.3898 8.4216 C 0 0 1 0 0 0 -6.0107 -0.9736 8.1953 H 0 0 0 0 0 0 -4.6085 -0.6221 9.8448 C 0 0 1 0 0 0 -5.2723 -1.2239 10.4659 H 0 0 0 0 0 0 -3.4432 -1.3635 9.1766 C 0 0 0 0 0 0 -2.4355 -1.8873 9.5991 O 0 0 0 0 0 0 -4.1207 0.6124 10.4431 N 0 0 0 0 0 0 -3.6056 0.6693 11.6763 C 0 0 0 0 0 0 -4.0444 -0.0045 12.6120 O 0 0 0 0 0 0 -2.3397 1.5426 11.7698 C 0 0 0 0 0 0 -1.9668 2.2794 12.7512 N 0 0 0 0 0 0 -2.9664 2.3536 13.7772 O 0 0 0 0 0 0 -1.4268 1.3790 10.5998 C 0 0 0 0 0 0 -0.1877 0.7998 10.7518 C 0 0 0 0 0 0 0.6008 0.5200 9.2223 S 0 0 0 0 0 0 -0.7761 1.2630 8.4299 C 0 0 0 0 0 0 -1.7069 1.7180 9.2650 N 0 0 0 0 0 0 -0.8766 1.3544 7.0655 N 0 0 0 0 0 0 -5.2172 1.2750 7.6730 S 0 0 0 0 0 0 -5.0009 0.7593 5.9482 C 0 0 0 0 0 0 -2.0571 -1.9113 6.4911 C 0 0 0 0 0 0 -2.2882 -3.1296 6.6428 O 0 0 0 0 0 0 -2.5275 -0.8578 2.1860 C 0 0 0 0 0 0 -1.9053 0.1161 1.7575 O 0 0 0 0 0 0 -5.3410 -0.7467 -2.9612 H 0 0 0 0 0 0 -4.6091 -2.3338 -1.1933 H 0 0 0 0 0 0 -0.8927 -0.1902 -0.8025 H 0 0 0 0 0 0 -3.8515 1.1233 -3.6526 H 0 0 0 0 0 0 -0.7554 1.7515 -2.0394 H 0 0 0 0 0 0 -2.5804 -3.3588 -0.0868 H 0 0 0 0 0 0 -1.1555 -2.4017 0.1946 H 0 0 0 0 0 0 -4.3302 -3.3645 1.6685 H 0 0 0 0 0 0 -2.8677 -3.8698 2.5318 H 0 0 0 0 0 0 -5.0396 -2.1034 3.5062 H 0 0 0 0 0 0 -3.7229 -2.8445 4.4279 H 0 0 0 0 0 0 -2.5553 0.8590 4.1887 H 0 0 0 0 0 0 -3.6836 1.2257 9.7609 H 0 0 0 0 0 0 -2.5095 2.7980 14.4761 H 0 0 0 0 0 0 0.2685 0.4528 11.6645 H 0 0 0 0 0 0 -1.8236 1.5330 6.7767 H 0 0 0 0 0 0 -0.6155 0.4491 6.6462 H 0 0 0 0 0 0 -4.9503 1.6510 5.3231 H 0 0 0 0 0 0 -5.8818 0.1986 5.6357 H 0 0 0 0 0 0 -0.9821 -1.3484 6.1834 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 36 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 54 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 39 40 2 0 0 0 M CHG 1 60 -1 M END > ZINC03949357 > 17_R_35_16_19_18 > 19_R_23_17_21_20 > 20.2264 > 0.000103476 > 1 > 17_R_35_16_19_18 > 19_R_23_17_21_20 $$$$ ZINC03949733 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 0.6397 1.8804 -2.1077 C 0 0 0 0 0 0 1.8260 1.9374 -2.8916 C 0 0 0 0 0 0 2.8272 1.2144 -2.4272 N 0 0 0 0 0 0 2.2891 0.5844 -1.3267 N 0 0 0 0 0 0 0.9688 0.9844 -1.1226 C 0 0 0 0 0 0 0.2282 0.4996 -0.0970 N 0 3 0 0 0 0 0.8107 -0.3656 0.7808 C 0 0 0 0 0 0 2.1650 -0.7741 0.6024 C 0 0 0 0 0 0 2.8750 -0.3162 -0.4842 C 0 0 0 0 0 0 4.1434 -0.6874 -0.7185 N 0 0 0 0 0 0 -1.2302 0.7667 -0.0026 C 0 0 0 0 0 0 -2.0137 0.2210 -1.2087 C 0 0 0 0 0 0 -1.7545 -0.9624 -1.8282 C 0 0 0 0 0 0 -2.4154 -1.2808 -3.0100 N 0 0 0 0 0 0 -3.1001 -0.4243 -3.9693 C 0 0 1 0 0 0 -2.4196 0.1981 -4.5526 H 0 0 0 0 0 0 -3.5368 -1.6901 -4.7186 C 0 0 1 0 0 0 -3.0537 -1.8066 -5.6895 H 0 0 0 0 0 0 -2.8703 -2.4523 -3.5738 C 0 0 0 0 0 0 -2.8075 -3.6121 -3.2292 O 0 0 0 0 0 0 -4.9791 -1.8755 -4.7235 N 0 0 0 0 0 0 -5.8179 -1.3755 -5.6351 C 0 0 0 0 0 0 -5.3840 -0.7634 -6.6143 O 0 0 0 0 0 0 -7.3275 -1.6461 -5.3605 C 0 0 0 0 0 0 -8.3358 -1.1498 -5.9881 N 0 0 0 0 0 0 -7.9658 -0.1954 -6.9901 O 0 0 0 0 0 0 -7.6453 -2.6463 -4.2783 C 0 0 0 0 0 0 -8.7280 -3.4925 -4.4077 C 0 0 0 0 0 0 -8.9312 -4.5540 -3.0400 S 0 0 0 0 0 0 -7.5338 -3.7926 -2.3081 C 0 0 0 0 0 0 -6.9922 -2.8301 -3.0439 N 0 0 0 0 0 0 -7.0425 -4.1726 -1.0818 N 0 0 0 0 0 0 -4.2411 0.5943 -2.9671 S 0 0 0 0 0 0 -3.0818 1.2060 -1.7012 C 0 0 0 0 0 0 -0.6755 -2.0118 -1.4374 C 0 0 0 0 0 0 0.3662 -1.9334 -2.1244 O 0 0 0 0 0 0 -0.2975 2.3758 -2.2947 H 0 0 0 0 0 0 1.9757 2.5140 -3.7962 H 0 0 0 0 0 0 0.1628 -0.8111 1.5319 H 0 0 0 0 0 0 2.5882 -1.5169 1.2684 H 0 0 0 0 0 0 4.3469 -1.6626 -0.5599 H 0 0 0 0 0 0 4.4463 -0.3740 -1.6343 H 0 0 0 0 0 0 -1.6248 0.3265 0.9141 H 0 0 0 0 0 0 -1.3389 1.8490 0.0778 H 0 0 0 0 0 0 -5.3819 -2.3291 -3.9076 H 0 0 0 0 0 0 -8.8017 0.0821 -7.3357 H 0 0 0 0 0 0 -9.4168 -3.5435 -5.2375 H 0 0 0 0 0 0 -6.1070 -3.8764 -0.8405 H 0 0 0 0 0 0 -7.3245 -5.0632 -0.7024 H 0 0 0 0 0 0 -3.6764 1.5415 -0.8511 H 0 0 0 0 0 0 -2.5852 2.0862 -2.1058 H 0 0 0 0 0 0 -0.7773 -2.4479 -0.2713 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 33 34 1 0 0 0 34 50 1 0 0 0 34 51 1 0 0 0 35 36 2 0 0 0 35 52 1 0 0 0 M CHG 2 6 1 52 -1 M END > ZINC03949733 > 15_R_33_14_17_16 > 17_R_21_15_19_18 > -30.2004 > 7.59794e-05 > 1 > 15_R_33_14_17_16 > 17_R_21_15_19_18 $$$$ ZINC03949738 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 3.0914 -7.4413 5.6650 C 0 0 0 0 0 0 2.7011 -6.0907 5.5010 O 0 0 0 0 0 0 3.6797 -5.4462 4.7268 N 0 0 0 0 0 0 3.4107 -4.2267 4.4365 C 0 0 0 0 0 0 4.4121 -3.4265 3.6476 C 0 0 0 0 0 0 5.3301 -4.0597 2.8343 C 0 0 0 0 0 0 6.3694 -2.9442 1.9885 S 0 0 0 0 0 0 5.5350 -1.6287 2.7913 C 0 0 0 0 0 0 4.5902 -2.0307 3.6341 N 0 0 0 0 0 0 5.8575 -0.3135 2.5530 N 0 0 0 0 0 0 2.0954 -3.5045 4.7645 C 0 0 0 0 0 0 0.9816 -3.9712 4.5141 O 0 0 0 0 0 0 2.2666 -2.2904 5.2947 N 0 0 0 0 0 0 1.3112 -1.2006 5.1637 C 0 0 1 0 0 0 0.2756 -1.4445 5.4016 H 0 0 0 0 0 0 1.8364 0.0586 5.8574 C 0 0 2 0 0 0 1.0476 0.6323 6.3488 H 0 0 0 0 0 0 2.1791 0.5905 4.5402 N 0 0 0 0 0 0 1.5511 -0.4307 3.8569 C 0 0 0 0 0 0 1.3845 -0.6615 2.6792 O 0 0 0 0 0 0 3.0284 1.6353 4.1742 C 0 0 0 0 0 0 3.8531 2.2056 5.0845 C 0 0 0 0 0 0 3.9113 1.7664 6.5488 C 0 0 0 0 0 0 3.3693 0.0579 6.8556 S 0 0 0 0 0 0 4.7699 3.3784 4.7349 C 0 0 0 0 0 0 3.9756 4.5964 4.4395 N 0 3 0 0 0 0 3.2445 5.1608 5.4338 C 0 0 0 0 0 0 2.4823 6.3399 5.2070 C 0 0 0 0 0 0 2.4553 6.9127 3.9415 C 0 0 0 0 0 0 3.1762 6.3095 2.9484 N 0 0 0 0 0 0 3.9389 5.1673 3.2101 C 0 0 0 0 0 0 4.5787 4.8159 2.0511 C 0 0 0 0 0 0 4.0763 5.7487 1.1095 C 0 0 0 0 0 0 3.3055 6.6865 1.6251 N 0 0 0 0 0 0 1.7911 8.0413 3.6239 N 0 0 0 0 0 0 1.7436 6.8593 6.4017 C 0 0 0 0 0 0 0.9163 7.7828 6.2520 O 0 0 0 0 0 0 2.9508 2.0360 2.6817 C 0 0 0 0 0 0 3.9598 1.7233 2.0111 O 0 0 0 0 0 0 2.3460 -7.9639 6.2644 H 0 0 0 0 0 0 3.1646 -7.9521 4.7035 H 0 0 0 0 0 0 4.0502 -7.5188 6.1800 H 0 0 0 0 0 0 5.4336 -5.1211 2.6712 H 0 0 0 0 0 0 5.0608 0.3393 2.5812 H 0 0 0 0 0 0 6.3596 -0.1505 1.6977 H 0 0 0 0 0 0 3.2225 -1.9715 5.4030 H 0 0 0 0 0 0 4.9333 1.8468 6.9188 H 0 0 0 0 0 0 3.2972 2.4410 7.1452 H 0 0 0 0 0 0 5.3920 3.1221 3.8785 H 0 0 0 0 0 0 5.4465 3.6234 5.5542 H 0 0 0 0 0 0 3.2772 4.6801 6.4068 H 0 0 0 0 0 0 5.1659 3.9311 1.8434 H 0 0 0 0 0 0 4.2731 5.7553 0.0456 H 0 0 0 0 0 0 1.1393 8.2928 4.3756 H 0 0 0 0 0 0 1.4496 8.1042 2.6780 H 0 0 0 0 0 0 1.9935 6.3347 7.5080 O 0 5 0 0 0 0 2.0490 2.8527 2.4033 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 19 1 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 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 36 1 0 0 0 29 30 1 0 0 0 29 35 1 0 0 0 30 34 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 36 37 2 0 0 0 36 56 1 0 0 0 38 39 2 0 0 0 38 57 1 0 0 0 M CHG 3 26 1 56 -1 57 -1 M END > ZINC03949738 > 14_R_13_16_19_15 > 16_R_24_18_14_17 > -60.8175 > 0.000105256 > 1 > 14_R_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC03950077 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 0.4480 -5.5369 -4.4656 C 0 0 0 0 0 0 1.4423 -6.2842 -3.8189 C 0 0 0 0 0 0 2.1304 -5.6835 -2.7557 C 0 0 0 0 0 0 1.8801 -4.4322 -2.3306 N 0 0 0 0 0 0 0.9076 -3.6954 -2.9242 C 0 0 0 0 0 0 0.1880 -4.2319 -4.0201 C 0 0 0 0 0 0 0.6704 -2.3593 -2.4673 N 0 0 0 0 0 0 1.7308 -1.6462 -1.7510 C 0 0 0 0 0 0 1.1804 -0.2532 -1.4712 C 0 0 0 0 0 0 -0.2396 -0.3535 -1.9538 C 0 0 0 0 0 0 -1.2080 0.5880 -1.8843 C 0 0 0 0 0 0 -1.0608 1.9371 -1.3422 C 0 0 0 0 0 0 -2.1010 2.8127 -1.2578 C 0 0 0 0 0 0 -1.7872 4.0935 -0.8414 N 0 0 0 0 0 0 -0.4683 4.6907 -0.8554 C 0 0 2 0 0 0 -0.1817 5.0173 -1.8563 H 0 0 0 0 0 0 0.4279 3.5779 -0.3054 C 0 0 0 0 0 0 0.2243 2.3189 -0.9670 O 0 0 0 0 0 0 -1.0559 5.8445 -0.0208 C 0 0 1 0 0 0 -1.1951 6.7655 -0.5874 H 0 0 0 0 0 0 -2.3012 4.9660 0.0853 C 0 0 0 0 0 0 -3.2722 4.9558 0.8115 O 0 0 0 0 0 0 -0.4521 6.0134 1.2930 N 0 0 0 0 0 0 0.7338 6.5755 1.5532 C 0 0 0 0 0 0 1.4253 7.0674 0.6582 O 0 0 0 0 0 0 1.1489 6.5323 3.0472 C 0 0 0 0 0 0 1.9513 7.3353 3.6525 N 0 0 0 0 0 0 2.4051 8.4044 2.8127 O 0 0 0 0 0 0 0.5174 5.4423 3.8683 C 0 0 0 0 0 0 0.2782 5.6168 5.2160 C 0 0 0 0 0 0 -0.4711 4.2262 5.9557 S 0 0 0 0 0 0 -0.4131 3.4289 4.3961 C 0 0 0 0 0 0 0.1329 4.1622 3.4352 N 0 0 0 0 0 0 -0.8951 2.1580 4.1939 N 0 0 0 0 0 0 -3.6062 2.6564 -1.7084 C 0 0 0 0 0 0 -4.1425 3.6843 -2.1821 O 0 0 0 0 0 0 -0.4880 -1.6591 -2.5328 C 0 0 0 0 0 0 -1.5521 -2.0681 -3.0005 O 0 0 0 0 0 0 -0.1057 -5.9538 -5.2940 H 0 0 0 0 0 0 1.6746 -7.2916 -4.1294 H 0 0 0 0 0 0 2.9081 -6.2209 -2.2333 H 0 0 0 0 0 0 -0.5708 -3.6540 -4.5277 H 0 0 0 0 0 0 2.6398 -1.6068 -2.3521 H 0 0 0 0 0 0 1.9605 -2.1660 -0.8198 H 0 0 0 0 0 0 1.7143 0.5116 -2.0363 H 0 0 0 0 0 0 1.2157 -0.0035 -0.4102 H 0 0 0 0 0 0 -2.1752 0.3167 -2.2858 H 0 0 0 0 0 0 0.2475 3.4141 0.7569 H 0 0 0 0 0 0 1.4777 3.8555 -0.3972 H 0 0 0 0 0 0 -0.9461 5.5498 2.0451 H 0 0 0 0 0 0 3.1532 8.7396 3.2846 H 0 0 0 0 0 0 0.4970 6.4930 5.8070 H 0 0 0 0 0 0 -1.0606 1.8891 3.2323 H 0 0 0 0 0 0 -1.5795 1.8042 4.8439 H 0 0 0 0 0 0 -4.1234 1.5274 -1.5734 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 42 1 0 0 0 7 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 36 2 0 0 0 35 55 1 0 0 0 37 38 2 0 0 0 M CHG 1 55 -1 M END > ZINC03950077 > 15_S_14_17_19_16 > 19_S_23_21_15_20 > 26.3303 > 7.56605e-05 > 1 > 15_S_14_17_19_16 > 19_S_23_21_15_20 $$$$ ZINC03950078 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.4599 0.6331 -4.8439 C 0 0 0 0 0 0 -1.0497 0.6977 -3.4277 C 0 0 0 0 0 0 -1.4544 -0.7052 -2.9436 C 0 0 0 0 0 0 -0.0725 1.4058 -2.4624 C 0 0 0 0 0 0 -0.6059 1.5459 -1.1069 N 0 0 0 0 0 0 -0.0796 0.7128 -0.0308 C 0 0 0 0 0 0 -0.8457 1.1617 1.2121 C 0 0 0 0 0 0 -1.7669 2.2341 0.6860 C 0 0 0 0 0 0 -2.7009 2.9368 1.3651 C 0 0 0 0 0 0 -2.9924 2.8221 2.7924 C 0 0 0 0 0 0 -4.0049 3.5073 3.3930 C 0 0 0 0 0 0 -4.0826 3.3983 4.7694 N 0 0 0 0 0 0 -3.0164 2.9635 5.6473 C 0 0 2 0 0 0 -2.2846 3.7544 5.8187 H 0 0 0 0 0 0 -2.4324 1.7502 4.9184 C 0 0 0 0 0 0 -2.1357 2.0171 3.5383 O 0 0 0 0 0 0 -4.0640 2.8957 6.7749 C 0 0 1 0 0 0 -3.9780 3.7060 7.4993 H 0 0 0 0 0 0 -5.0877 3.1357 5.6667 C 0 0 0 0 0 0 -6.2881 2.9905 5.5761 O 0 0 0 0 0 0 -4.2554 1.5718 7.3492 N 0 0 0 0 0 0 -3.4377 0.9549 8.2098 C 0 0 0 0 0 0 -2.4281 1.5085 8.6515 O 0 0 0 0 0 0 -3.8636 -0.4921 8.5716 C 0 0 0 0 0 0 -3.5754 -1.1398 9.6451 N 0 0 0 0 0 0 -2.8509 -0.3468 10.5941 O 0 0 0 0 0 0 -4.7265 -1.1905 7.5573 C 0 0 0 0 0 0 -5.6515 -2.1385 7.9441 C 0 0 0 0 0 0 -6.5442 -2.8005 6.5998 S 0 0 0 0 0 0 -5.6036 -1.7740 5.5353 C 0 0 0 0 0 0 -4.7055 -1.0260 6.1621 N 0 0 0 0 0 0 -5.7881 -1.7494 4.1738 N 0 0 0 0 0 0 -5.0338 4.5421 2.7908 C 0 0 0 0 0 0 -5.4309 4.3314 1.6254 O 0 0 0 0 0 0 -1.5449 2.4331 -0.7308 C 0 0 0 0 0 0 -2.0746 3.2467 -1.4874 O 0 0 0 0 0 0 0.4550 0.0406 -4.8686 H 0 0 0 0 0 0 -1.1666 0.1869 -5.5443 H 0 0 0 0 0 0 -0.2219 1.6310 -5.2140 H 0 0 0 0 0 0 -1.9591 1.2993 -3.4857 H 0 0 0 0 0 0 -0.5842 -1.3481 -2.8103 H 0 0 0 0 0 0 -1.9872 -0.6597 -1.9931 H 0 0 0 0 0 0 -2.1217 -1.1889 -3.6573 H 0 0 0 0 0 0 0.1646 2.4017 -2.8417 H 0 0 0 0 0 0 0.8733 0.8645 -2.4238 H 0 0 0 0 0 0 -0.2501 -0.3430 -0.2425 H 0 0 0 0 0 0 0.9925 0.8741 0.0866 H 0 0 0 0 0 0 -1.4223 0.3475 1.6524 H 0 0 0 0 0 0 -0.1776 1.5739 1.9690 H 0 0 0 0 0 0 -3.2686 3.6610 0.7961 H 0 0 0 0 0 0 -1.5221 1.4124 5.4129 H 0 0 0 0 0 0 -3.1223 0.9068 4.9399 H 0 0 0 0 0 0 -5.0253 1.0494 6.9505 H 0 0 0 0 0 0 -2.4991 -0.9957 11.1856 H 0 0 0 0 0 0 -5.8577 -2.4734 8.9492 H 0 0 0 0 0 0 -5.4027 -0.9506 3.6860 H 0 0 0 0 0 0 -6.6780 -2.0582 3.8151 H 0 0 0 0 0 0 -5.3480 5.4963 3.5388 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 35 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 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 26 54 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 35 36 2 0 0 0 M CHG 1 58 -1 M END > ZINC03950078 > 13_S_12_15_17_14 > 17_S_21_19_13_18 > 47.2931 > 4.32839e-05 > 1 > 13_S_12_15_17_14 > 17_S_21_19_13_18 $$$$ ZINC03950082 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -2.7322 12.6618 2.0227 C 0 0 0 0 0 0 -3.9060 13.4080 1.8008 C 0 0 0 0 0 0 -4.6170 13.9728 2.8850 C 0 0 0 0 0 0 -4.1288 13.7715 4.1972 C 0 0 0 0 0 0 -2.9554 13.0249 4.4216 C 0 0 0 0 0 0 -2.2525 12.4672 3.3343 C 0 0 0 0 0 0 -0.9864 11.6546 3.5698 C 0 0 0 0 0 0 -1.0442 10.2107 3.2985 N 0 0 0 0 0 0 0.2345 9.5415 3.0726 C 0 0 0 0 0 0 -0.1186 8.0798 2.8219 C 0 0 0 0 0 0 -1.6234 8.0792 2.8672 C 0 0 0 0 0 0 -2.4587 7.0457 2.6194 C 0 0 0 0 0 0 -2.0582 5.6777 2.2988 C 0 0 0 0 0 0 -2.9538 4.7148 1.9449 C 0 0 0 0 0 0 -2.4489 3.4358 1.7979 N 0 0 0 0 0 0 -1.1934 2.9531 2.3339 C 0 0 2 0 0 0 -1.2672 2.7281 3.3989 H 0 0 0 0 0 0 -0.2170 4.0914 2.0250 C 0 0 0 0 0 0 -0.7066 5.3762 2.4422 O 0 0 0 0 0 0 -1.3847 1.6943 1.4663 C 0 0 1 0 0 0 -1.6696 0.8101 2.0372 H 0 0 0 0 0 0 -2.5530 2.4557 0.8424 C 0 0 0 0 0 0 -3.1980 2.3307 -0.1767 O 0 0 0 0 0 0 -0.3465 1.4773 0.4692 N 0 0 0 0 0 0 0.8926 1.0275 0.6980 C 0 0 0 0 0 0 1.2585 0.6875 1.8256 O 0 0 0 0 0 0 1.8038 0.9976 -0.5570 C 0 0 0 0 0 0 2.8232 0.2388 -0.7569 N 0 0 0 0 0 0 3.0265 -0.7073 0.3005 O 0 0 0 0 0 0 1.4266 1.9484 -1.6594 C 0 0 0 0 0 0 1.6950 1.6481 -2.9791 C 0 0 0 0 0 0 1.1547 2.8895 -4.0789 S 0 0 0 0 0 0 0.5952 3.8035 -2.6921 C 0 0 0 0 0 0 0.8194 3.2088 -1.5281 N 0 0 0 0 0 0 -0.0235 5.0250 -2.8084 N 0 0 0 0 0 0 -4.5248 4.7852 1.8120 C 0 0 0 0 0 0 -5.1481 3.7567 2.1615 O 0 0 0 0 0 0 -2.1201 9.3987 3.2005 C 0 0 0 0 0 0 -3.2871 9.7341 3.3962 O 0 0 0 0 0 0 -5.8427 14.7640 2.6516 N 0 3 0 0 0 0 -6.4305 15.2262 3.6257 O 0 0 0 0 0 0 -6.2053 14.9483 1.4934 O 0 5 0 0 0 0 -2.2116 12.2216 1.1844 H 0 0 0 0 0 0 -4.2677 13.5370 0.7910 H 0 0 0 0 0 0 -4.6622 14.1846 5.0407 H 0 0 0 0 0 0 -2.6089 12.8692 5.4328 H 0 0 0 0 0 0 -0.6718 11.7801 4.6062 H 0 0 0 0 0 0 -0.1973 12.0972 2.9613 H 0 0 0 0 0 0 0.7399 9.9724 2.2074 H 0 0 0 0 0 0 0.8841 9.6485 3.9420 H 0 0 0 0 0 0 0.2805 7.4302 3.6015 H 0 0 0 0 0 0 0.2376 7.7315 1.8516 H 0 0 0 0 0 0 -3.5189 7.2507 2.6912 H 0 0 0 0 0 0 0.7429 3.9094 2.5076 H 0 0 0 0 0 0 -0.0133 4.1581 0.9564 H 0 0 0 0 0 0 -0.5746 1.8233 -0.4543 H 0 0 0 0 0 0 3.9108 -1.0065 0.1481 H 0 0 0 0 0 0 2.1738 0.7585 -3.3591 H 0 0 0 0 0 0 -0.5470 5.3364 -2.0001 H 0 0 0 0 0 0 -0.4622 5.2449 -3.6890 H 0 0 0 0 0 0 -5.0075 5.8567 1.3886 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 2 3 2 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 47 1 0 0 0 7 48 1 0 0 0 8 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 49 1 0 0 0 9 50 1 0 0 0 10 11 1 0 0 0 10 51 1 0 0 0 10 52 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 53 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 29 57 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 38 39 2 0 0 0 40 41 2 0 0 0 40 42 1 0 0 0 M CHG 3 40 1 42 -1 61 -1 M END > ZINC03950082 > 16_S_15_18_20_17 > 20_S_24_22_16_21 > 52.7946 > 0.000131027 > 1 > 16_S_15_18_20_17 > 20_S_24_22_16_21 $$$$ ZINC03950083 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -6.5445 7.8176 3.1342 C 0 0 0 0 0 0 -5.2467 7.2908 2.6308 C 0 0 0 0 0 0 -4.7558 6.0287 2.4646 C 0 0 0 0 0 0 -3.4470 6.2411 1.9400 C 0 0 0 0 0 0 -3.1821 7.5347 1.8034 N 0 0 0 0 0 0 -4.3258 8.2100 2.2434 O 0 0 0 0 0 0 -2.5031 5.2305 1.5849 N 0 0 0 0 0 0 -1.2095 5.6132 1.0145 C 0 0 0 0 0 0 -0.4591 4.3078 0.7763 C 0 0 0 0 0 0 -1.4539 3.2665 1.2084 C 0 0 0 0 0 0 -1.3277 1.9219 1.1462 C 0 0 0 0 0 0 -0.1564 1.1881 0.6734 C 0 0 0 0 0 0 -0.1410 -0.1685 0.5518 C 0 0 0 0 0 0 1.0742 -0.7366 0.2166 N 0 0 0 0 0 0 2.3711 -0.1075 0.3546 C 0 0 2 0 0 0 2.7229 -0.1260 1.3872 H 0 0 0 0 0 0 2.1340 1.3094 -0.1756 C 0 0 0 0 0 0 0.9849 1.9410 0.4121 O 0 0 0 0 0 0 2.9490 -1.2733 -0.4702 C 0 0 1 0 0 0 3.5198 -1.9871 0.1244 H 0 0 0 0 0 0 1.4908 -1.6622 -0.7077 C 0 0 0 0 0 0 0.9231 -2.3780 -1.5049 O 0 0 0 0 0 0 3.5702 -0.8803 -1.7267 N 0 0 0 0 0 0 4.7743 -0.3155 -1.8725 C 0 0 0 0 0 0 5.5165 -0.1202 -0.9072 O 0 0 0 0 0 0 5.1260 0.0754 -3.3321 C 0 0 0 0 0 0 6.3018 0.2051 -3.8379 N 0 0 0 0 0 0 7.3438 -0.1444 -2.9180 O 0 0 0 0 0 0 3.9548 0.3002 -4.2483 C 0 0 0 0 0 0 4.0536 0.0486 -5.6014 C 0 0 0 0 0 0 2.5693 0.3691 -6.4596 S 0 0 0 0 0 0 1.8562 0.8658 -4.9377 C 0 0 0 0 0 0 2.6853 0.7953 -3.9049 N 0 0 0 0 0 0 0.5523 1.2863 -4.8312 N 0 0 0 0 0 0 -1.2595 -1.2341 0.8780 C 0 0 0 0 0 0 -2.4424 -0.8978 0.6579 O 0 0 0 0 0 0 -2.6592 3.8932 1.7128 C 0 0 0 0 0 0 -3.6440 3.3259 2.1882 O 0 0 0 0 0 0 -6.3887 8.4514 4.0069 H 0 0 0 0 0 0 -7.0411 8.4112 2.3670 H 0 0 0 0 0 0 -7.2109 7.0037 3.4192 H 0 0 0 0 0 0 -5.2543 5.0959 2.6829 H 0 0 0 0 0 0 -1.3599 6.1575 0.0812 H 0 0 0 0 0 0 -0.6669 6.2614 1.7038 H 0 0 0 0 0 0 0.4433 4.2450 1.3854 H 0 0 0 0 0 0 -0.1916 4.1735 -0.2724 H 0 0 0 0 0 0 -2.1678 1.3399 1.5008 H 0 0 0 0 0 0 3.0080 1.9342 0.0070 H 0 0 0 0 0 0 1.9810 1.3070 -1.2547 H 0 0 0 0 0 0 2.9625 -0.9440 -2.5338 H 0 0 0 0 0 0 8.1125 0.2372 -3.3158 H 0 0 0 0 0 0 4.9194 -0.3151 -6.1335 H 0 0 0 0 0 0 0.1592 1.2941 -3.8986 H 0 0 0 0 0 0 -0.0952 1.0002 -5.5487 H 0 0 0 0 0 0 -0.8555 -2.3217 1.3497 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 36 2 0 0 0 35 55 1 0 0 0 37 38 2 0 0 0 M CHG 1 55 -1 M END > ZINC03950083 > 15_S_14_17_19_16 > 19_S_23_21_15_20 > 42.5555 > 9.8429e-05 > 1 > 15_S_14_17_19_16 > 19_S_23_21_15_20 $$$$ ZINC03950692 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 3.4242 2.7437 -4.2386 C 0 0 0 0 0 0 2.5883 3.0015 -3.1533 C 0 0 0 0 0 0 3.3623 2.8275 -2.0307 N 0 3 0 0 0 0 4.6386 2.4917 -2.3993 N 0 0 0 0 0 0 4.6875 2.4376 -3.7597 C 0 0 0 0 0 0 5.7784 2.1240 -4.4758 N 0 0 0 0 0 0 5.7138 2.2460 -1.4239 C 0 0 0 0 0 0 5.7965 0.7655 -1.0256 C 0 0 0 0 0 0 6.8989 0.5936 -0.1641 O 0 0 0 0 0 0 2.9991 3.0378 -0.6120 C 0 0 0 0 0 0 1.5127 3.2949 -0.3933 C 0 0 0 0 0 0 0.9222 4.4775 -0.6975 C 0 0 0 0 0 0 -0.4290 4.6472 -0.4255 N 0 0 0 0 0 0 -1.2844 4.0241 0.5728 C 0 0 1 0 0 0 -1.0629 4.3355 1.5953 H 0 0 0 0 0 0 -2.4681 4.7803 -0.0526 C 0 0 1 0 0 0 -2.8139 5.6259 0.5440 H 0 0 0 0 0 0 -1.4826 5.1309 -1.1668 C 0 0 0 0 0 0 -1.5693 5.5298 -2.3084 O 0 0 0 0 0 0 -3.5111 3.8839 -0.5276 N 0 0 0 0 0 0 -4.4429 3.3303 0.2576 C 0 0 0 0 0 0 -4.6097 3.6749 1.4281 O 0 0 0 0 0 0 -5.2103 2.1827 -0.4051 C 0 0 0 0 0 0 -6.4340 1.8602 -0.2177 N 0 0 0 0 0 0 -7.1462 2.7478 0.6060 O 0 0 0 0 0 0 -8.3897 2.1456 0.9307 C 0 0 0 0 0 0 -9.1971 3.0528 1.7648 C 0 0 0 0 0 0 -9.8387 3.7613 2.4193 N 0 0 0 0 0 0 -4.3713 1.3461 -1.3014 C 0 0 0 0 0 0 -3.9523 0.0868 -0.9332 C 0 0 0 0 0 0 -2.9519 -0.6738 -2.1373 S 0 0 0 0 0 0 -3.1377 0.7696 -3.1206 C 0 0 0 0 0 0 -3.8899 1.7178 -2.5712 N 0 0 0 0 0 0 -2.5363 0.9042 -4.3534 N 0 0 0 0 0 0 -4.2620 -0.7904 0.5163 Cl 0 0 0 0 0 0 -1.0359 2.2177 0.3316 S 0 0 0 0 0 0 0.7855 2.1396 0.3036 C 0 0 0 0 0 0 1.6115 5.7811 -1.2414 C 0 0 0 0 0 0 1.1304 6.8618 -0.8535 O 0 0 0 0 0 0 3.1267 2.8206 -5.2736 H 0 0 0 0 0 0 1.5623 3.3444 -3.0981 H 0 0 0 0 0 0 5.7978 2.2904 -5.4729 H 0 0 0 0 0 0 6.6887 2.1087 -4.0347 H 0 0 0 0 0 0 6.6500 2.5606 -1.8862 H 0 0 0 0 0 0 5.5877 2.8916 -0.5555 H 0 0 0 0 0 0 4.8863 0.4408 -0.5198 H 0 0 0 0 0 0 5.9274 0.1328 -1.9053 H 0 0 0 0 0 0 6.9483 -0.3086 0.1225 H 0 0 0 0 0 0 3.5612 3.8984 -0.2448 H 0 0 0 0 0 0 3.3173 2.1739 -0.0292 H 0 0 0 0 0 0 -3.4245 3.5765 -1.4886 H 0 0 0 0 0 0 -8.9606 1.9201 0.0295 H 0 0 0 0 0 0 -8.2378 1.2194 1.4856 H 0 0 0 0 0 0 -2.8463 1.6681 -4.9378 H 0 0 0 0 0 0 -2.2547 0.0703 -4.8468 H 0 0 0 0 0 0 1.1336 2.1032 1.3364 H 0 0 0 0 0 0 1.0675 1.1947 -0.1605 H 0 0 0 0 0 0 2.6028 5.5958 -1.9812 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 37 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 3 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 36 37 1 0 0 0 37 56 1 0 0 0 37 57 1 0 0 0 38 39 2 0 0 0 38 58 1 0 0 0 M CHG 2 3 1 58 -1 M END > ZINC03950692 > 14_R_36_13_16_15 > 16_R_20_14_18_17 > -14.7587 > 0.000158897 > 1 > 14_R_36_13_16_15 > 16_R_20_14_18_17 $$$$ ZINC03950839 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 5.1924 2.3131 -4.2667 C 0 0 0 0 0 0 4.9506 2.3890 -2.9116 C 0 0 0 0 0 0 3.7251 3.0195 -2.6299 N 0 0 0 0 0 0 3.0677 3.3716 -3.7280 C 0 0 0 0 0 0 3.8954 2.9781 -5.2217 S 0 0 0 0 0 0 1.8420 3.9944 -3.7052 N 0 0 0 0 0 0 5.9703 1.8931 -1.9312 C 0 0 0 0 0 0 7.1919 2.2245 -2.1552 N 0 0 0 0 0 0 8.0884 1.7662 -1.1354 O 0 0 0 0 0 0 5.4325 0.9814 -0.7974 C 0 0 0 0 0 0 6.1273 0.1699 -0.1821 O 0 0 0 0 0 0 4.1243 1.1025 -0.5419 N 0 0 0 0 0 0 3.3793 0.2068 0.3339 C 0 0 1 0 0 0 3.9052 -0.0956 1.2405 H 0 0 0 0 0 0 1.9642 0.7257 0.6118 C 0 0 2 0 0 0 1.7051 0.6523 1.6698 H 0 0 0 0 0 0 1.4525 -0.4043 -0.1570 N 0 0 0 0 0 0 2.6882 -0.9330 -0.4299 C 0 0 0 0 0 0 3.0333 -1.8728 -1.1121 O 0 0 0 0 0 0 0.1791 -0.6343 -0.6477 C 0 0 0 0 0 0 -0.4193 0.4026 -1.2763 C 0 0 0 0 0 0 0.3620 1.6760 -1.5711 C 0 0 0 0 0 0 1.2740 2.2888 -0.1067 S 0 0 0 0 0 0 -2.1416 0.4273 -1.7077 S 0 0 0 0 0 0 -2.8166 0.3147 -0.0763 C 0 0 0 0 0 0 -3.5870 -0.6954 0.3667 C 0 0 0 0 0 0 -4.0746 -1.8457 -0.4924 C 0 0 0 0 0 0 -3.3828 -3.0343 0.0008 N 0 0 0 0 0 0 -2.9482 -3.1078 1.2720 C 0 0 0 0 0 0 -3.8611 -0.8985 1.8402 C 0 0 0 0 0 0 -0.4197 -1.9948 -0.2076 C 0 0 0 0 0 0 -1.0326 -2.6543 -1.0769 O 0 0 0 0 0 0 6.0664 1.9011 -4.7487 H 0 0 0 0 0 0 1.5411 4.3968 -2.8298 H 0 0 0 0 0 0 1.5192 4.4580 -4.5407 H 0 0 0 0 0 0 8.9393 1.9732 -1.4938 H 0 0 0 0 0 0 3.5856 1.7790 -1.0743 H 0 0 0 0 0 0 1.0765 1.4580 -2.3655 H 0 0 0 0 0 0 -0.2960 2.4613 -1.9426 H 0 0 0 0 0 0 -2.4134 1.0346 0.6213 H 0 0 0 0 0 0 -5.1523 -1.9673 -0.3857 H 0 0 0 0 0 0 -3.8517 -1.7010 -1.5494 H 0 0 0 0 0 0 -2.6034 -3.2912 -0.6289 H 0 0 0 0 0 0 -2.2654 -3.9119 1.5293 H 0 0 0 0 0 0 -3.4567 -0.0804 2.4374 H 0 0 0 0 0 0 -4.9347 -0.9615 2.0191 H 0 0 0 0 0 0 -3.2109 -2.1646 2.1985 N 0 3 0 0 0 0 -2.5692 -2.1485 2.9814 H 0 0 0 0 0 0 -0.4475 -2.2154 1.0249 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 29 47 2 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 47 48 1 0 0 0 M CHG 2 47 1 49 -1 M END > ZINC03950839 > 13_R_12_15_18_14 > 15_R_23_17_13_16 > -46.7991 > 4.73369e-05 > 1 > 13_R_12_15_18_14 > 15_R_23_17_13_16 $$$$ ZINC03950875 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.6570 2.4120 3.4976 C 0 0 0 0 0 0 5.1281 2.0278 4.7084 C 0 0 0 0 0 0 3.8215 2.5060 4.9066 N 0 0 0 0 0 0 3.3333 3.0856 3.8130 C 0 0 0 0 0 0 4.4903 3.2427 2.5040 S 0 0 0 0 0 0 2.0380 3.5205 3.7005 N 0 0 0 0 0 0 5.9036 1.1500 5.6334 C 0 0 0 0 0 0 7.0167 1.5737 6.1095 N 0 0 0 0 0 0 7.6152 0.6242 7.0026 O 0 0 0 0 0 0 5.2760 -0.2459 5.8092 C 0 0 0 0 0 0 5.9188 -1.2982 5.7708 O 0 0 0 0 0 0 3.9409 -0.2205 5.8838 N 0 0 0 0 0 0 3.0872 -1.1886 5.2112 C 0 0 1 0 0 0 3.3693 -2.2352 5.3282 H 0 0 0 0 0 0 1.6078 -0.9037 5.4742 C 0 0 2 0 0 0 1.0210 -1.8159 5.5977 H 0 0 0 0 0 0 1.5083 -0.3554 4.1212 N 0 0 0 0 0 0 2.7963 -0.7170 3.7791 C 0 0 0 0 0 0 3.4704 -0.5728 2.7828 O 0 0 0 0 0 0 0.5322 0.4648 3.5426 C 0 0 0 0 0 0 -0.4402 1.0028 4.3229 C 0 0 0 0 0 0 -0.5441 0.7624 5.8246 C 0 0 0 0 0 0 1.0421 0.3960 6.6294 S 0 0 0 0 0 0 -1.7371 2.0528 3.7058 S 0 0 0 0 0 0 -2.5200 1.0744 2.3899 C 0 0 0 0 0 0 -2.4390 1.7808 1.0279 C 0 0 0 0 0 0 -2.8501 0.8952 -0.0523 N 0 0 0 0 0 0 -4.1103 0.6247 -0.3933 C 0 0 0 0 0 0 -5.1104 1.0902 0.1624 O 0 0 0 0 0 0 -4.2775 -0.3704 -1.5667 C 0 0 0 0 0 0 -3.3347 -0.7623 -2.2482 O 0 0 0 0 0 0 -5.5315 -0.7529 -1.7679 N 0 0 0 0 0 0 0.7133 0.6838 2.0099 C 0 0 0 0 0 0 1.0360 1.8431 1.6666 O 0 0 0 0 0 0 6.6349 2.1854 3.1051 H 0 0 0 0 0 0 1.4461 3.1248 4.4121 H 0 0 0 0 0 0 1.6602 3.1820 2.8020 H 0 0 0 0 0 0 8.4676 1.0021 7.1617 H 0 0 0 0 0 0 3.5233 0.7053 5.9209 H 0 0 0 0 0 0 -0.9851 1.6324 6.3113 H 0 0 0 0 0 0 -1.2216 -0.0756 5.9872 H 0 0 0 0 0 0 -3.5613 0.9025 2.6611 H 0 0 0 0 0 0 -2.0499 0.0919 2.3416 H 0 0 0 0 0 0 -3.0473 2.6862 1.0329 H 0 0 0 0 0 0 -1.4181 2.1012 0.8229 H 0 0 0 0 0 0 -2.1201 0.4069 -0.5603 H 0 0 0 0 0 0 -6.2095 -0.3382 -1.1427 H 0 0 0 0 0 0 -5.7551 -1.3987 -2.5022 H 0 0 0 0 0 0 0.4190 -0.2914 1.2874 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 33 34 2 0 0 0 33 49 1 0 0 0 M CHG 1 49 -1 M END > ZINC03950875 > 13_R_12_15_18_14 > 15_R_23_17_13_16 > -25.2086 > 6.79778e-05 > 1 > 13_R_12_15_18_14 > 15_R_23_17_13_16 $$$$ ZINC03950876 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.7492 -6.6784 -1.8062 C 0 0 0 0 0 0 -7.6263 -6.9153 -0.7727 C 0 0 0 0 0 0 -7.0282 -6.7696 0.4906 N 0 0 0 0 0 0 -5.7969 -6.2749 0.4035 C 0 0 0 0 0 0 -5.2023 -6.1093 -1.2384 S 0 0 0 0 0 0 -5.0514 -5.9086 1.4937 N 0 0 0 0 0 0 -9.0587 -7.2339 -1.0466 C 0 0 0 0 0 0 -9.3456 -8.2823 -1.7274 N 0 0 0 0 0 0 -10.7617 -8.4585 -1.8712 O 0 0 0 0 0 0 -10.0271 -6.1491 -0.5369 C 0 0 0 0 0 0 -10.9719 -5.7065 -1.1953 O 0 0 0 0 0 0 -9.6737 -5.6368 0.6469 N 0 0 0 0 0 0 -9.7755 -4.2215 0.9679 C 0 0 1 0 0 0 -10.7160 -3.7398 0.6992 H 0 0 0 0 0 0 -9.3142 -3.9385 2.3977 C 0 0 2 0 0 0 -9.9195 -3.1735 2.8880 H 0 0 0 0 0 0 -8.0662 -3.4001 1.8551 N 0 0 0 0 0 0 -8.4921 -3.4925 0.5439 C 0 0 0 0 0 0 -7.9826 -3.2196 -0.5207 O 0 0 0 0 0 0 -6.8420 -3.1249 2.4819 C 0 0 0 0 0 0 -6.6444 -3.5326 3.7695 C 0 0 0 0 0 0 -7.7079 -4.2727 4.5767 C 0 0 0 0 0 0 -8.8578 -5.2559 3.5745 S 0 0 0 0 0 0 -5.1633 -3.2822 4.7473 S 0 0 0 0 0 0 -4.4471 -1.7330 4.1520 C 0 0 0 0 0 0 -3.5387 -1.0092 5.1350 C 0 0 0 0 0 0 -3.2242 0.3316 4.6217 N 0 0 1 0 0 0 -2.2020 0.5506 3.2617 S 0 0 0 0 0 0 -1.1518 -0.4736 3.3007 O 0 0 0 0 0 0 -1.8809 1.9808 3.1881 O 0 0 0 0 0 0 -3.2499 0.1934 1.9646 N 0 0 0 0 0 0 -5.8211 -2.4063 1.5426 C 0 0 0 0 0 0 -4.8941 -3.1229 1.1086 O 0 0 0 0 0 0 -6.9495 -6.7310 -2.8640 H 0 0 0 0 0 0 -5.6134 -5.8372 2.3257 H 0 0 0 0 0 0 -4.6773 -4.9640 1.3194 H 0 0 0 0 0 0 -10.8177 -9.1723 -2.4896 H 0 0 0 0 0 0 -8.8827 -6.0867 1.0998 H 0 0 0 0 0 0 -7.2344 -4.9371 5.2998 H 0 0 0 0 0 0 -8.2780 -3.5365 5.1430 H 0 0 0 0 0 0 -5.2726 -1.0682 3.9010 H 0 0 0 0 0 0 -3.8738 -1.9674 3.2576 H 0 0 0 0 0 0 -2.6156 -1.5702 5.2881 H 0 0 0 0 0 0 -4.0285 -0.9114 6.1033 H 0 0 0 0 0 0 -3.9940 0.9976 4.6231 H 0 0 0 0 0 0 -4.2289 0.0123 2.2086 H 0 0 0 0 0 0 -2.9270 -0.6330 1.4618 H 0 0 0 0 0 0 -5.8992 -1.1579 1.5161 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 32 33 2 0 0 0 32 48 1 0 0 0 M CHG 1 48 -1 M END > ZINC03950876 > 13_R_12_15_18_14 > 15_R_23_17_13_16 > -66.8488 > 7.72186e-05 > 1 > 13_R_12_15_18_14 > 15_R_23_17_13_16 > 27_S_28_26_45 $$$$ ZINC03950879 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.6604 2.7485 4.6477 C 0 0 0 0 0 0 3.5777 2.1947 3.7844 C 0 0 0 0 0 0 3.1384 0.9796 3.2314 N 0 0 0 0 0 0 1.8718 0.7190 3.5465 C 0 0 0 0 0 0 1.1628 1.8572 4.6771 S 0 0 0 0 0 0 1.1663 -0.3407 3.0370 N 0 0 0 0 0 0 4.8576 2.8999 3.4802 C 0 0 0 0 0 0 5.6956 3.1096 4.4283 N 0 0 0 0 0 0 6.8817 3.7671 3.9611 O 0 0 0 0 0 0 4.9459 3.3894 2.0225 C 0 0 0 0 0 0 5.3243 4.5182 1.6984 O 0 0 0 0 0 0 4.4524 2.5144 1.1396 N 0 0 0 0 0 0 3.6120 2.9064 0.0172 C 0 0 1 0 0 0 3.9711 3.7466 -0.5776 H 0 0 0 0 0 0 3.1801 1.6917 -0.8050 C 0 0 2 0 0 0 3.1610 1.8956 -1.8773 H 0 0 0 0 0 0 1.8539 1.7909 -0.1938 N 0 0 0 0 0 0 2.1467 2.9676 0.4690 C 0 0 0 0 0 0 1.5310 3.6741 1.2371 O 0 0 0 0 0 0 0.8150 0.8536 -0.1090 C 0 0 0 0 0 0 1.0339 -0.4265 -0.5109 C 0 0 0 0 0 0 2.3663 -0.9119 -1.0717 C 0 0 0 0 0 0 3.8099 0.0086 -0.4713 S 0 0 0 0 0 0 -0.1751 -1.7349 -0.4584 S 0 0 0 0 0 0 -1.7125 -1.0134 -1.0990 C 0 0 0 0 0 0 -2.5556 -2.0469 -1.8120 C 0 0 0 0 0 0 -3.7569 -2.4695 -1.3831 C 0 0 0 0 0 0 -4.5392 -3.4795 -2.1038 C 0 0 0 0 0 0 -5.6729 -3.8745 -1.7026 N 0 0 0 0 0 0 -6.1552 -4.8506 -2.6259 O 0 0 0 0 0 0 -0.5068 1.4377 0.4778 C 0 0 0 0 0 0 -0.8937 0.9250 1.5520 O 0 0 0 0 0 0 2.7514 3.6674 5.2035 H 0 0 0 0 0 0 1.6025 -0.7237 2.2146 H 0 0 0 0 0 0 0.2395 -0.0065 2.7322 H 0 0 0 0 0 0 7.3319 3.9736 4.7670 H 0 0 0 0 0 0 4.1876 1.6113 1.5228 H 0 0 0 0 0 0 2.5097 -1.9662 -0.8346 H 0 0 0 0 0 0 2.3257 -0.8294 -2.1576 H 0 0 0 0 0 0 -2.2746 -0.5765 -0.2725 H 0 0 0 0 0 0 -1.4785 -0.2060 -1.7940 H 0 0 0 0 0 0 -2.1261 -2.4515 -2.7168 H 0 0 0 0 0 0 -4.2014 -2.0797 -0.4785 H 0 0 0 0 0 0 -4.0717 -3.8673 -3.0144 H 0 0 0 0 0 0 -6.9896 -5.0848 -2.2450 H 0 0 0 0 0 0 -1.0730 2.2982 -0.2282 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 31 32 2 0 0 0 31 46 1 0 0 0 M CHG 1 46 -1 M END > ZINC03950879 > 13_R_12_15_18_14 > 15_R_23_17_13_16 > 13.9101 > 0.000161549 > 1 > 13_R_12_15_18_14 > 15_R_23_17_13_16 $$$$ ZINC03952676 3D Structure written by MMmdl. 66 68 0 0 1 0 999 V2000 3.7972 4.3212 -0.1503 C 0 0 0 0 0 0 3.4363 3.1459 0.7864 C 0 0 0 0 0 0 3.2698 1.8006 0.1332 N 0 3 1 0 0 0 3.0268 0.8043 1.2120 C 0 0 0 0 0 0 2.1386 1.8137 -0.8587 C 0 0 0 0 0 0 0.7504 1.9599 -0.2611 C 0 0 0 0 0 0 -0.3371 1.3000 -0.6953 C 0 0 0 0 0 0 -1.5968 1.3855 0.0135 C 0 0 0 0 0 0 -1.7552 0.7370 1.1996 C 0 0 0 0 0 0 -2.9172 0.9585 1.9351 N 0 0 0 0 0 0 -4.2511 1.3638 1.5185 C 0 0 1 0 0 0 -4.7915 0.5853 0.9775 H 0 0 0 0 0 0 -4.6329 1.4533 2.9994 C 0 0 1 0 0 0 -5.2601 0.6248 3.3318 H 0 0 0 0 0 0 -3.1346 1.2720 3.2607 C 0 0 0 0 0 0 -2.3865 1.4435 4.2002 O 0 0 0 0 0 0 -5.1069 2.7821 3.3623 N 0 0 0 0 0 0 -5.7618 3.0897 4.4843 C 0 0 0 0 0 0 -6.1533 2.2235 5.2690 O 0 0 0 0 0 0 -5.9968 4.5939 4.7057 C 0 0 0 0 0 0 -5.7018 5.5900 3.9443 N 0 0 0 0 0 0 -5.0508 5.2923 2.7339 O 0 0 0 0 0 0 -4.8631 6.5053 2.0276 C 0 0 0 0 0 0 -6.6873 4.8808 5.9896 C 0 0 0 0 0 0 -7.9692 5.3172 6.0153 N 0 0 0 0 0 0 -8.3532 5.5212 7.2631 C 0 0 0 0 0 0 -7.1094 5.1994 8.4265 S 0 0 0 0 0 0 -6.0475 4.7879 7.1793 N 0 0 0 0 0 0 -9.5911 5.9401 7.5327 N 0 0 0 0 0 0 -3.9960 2.8606 0.4904 S 0 0 0 0 0 0 -2.7067 2.2246 -0.6261 C 0 0 0 0 0 0 -0.8224 -0.3685 1.8498 C 0 0 0 0 0 0 -1.3834 -1.1920 2.6005 O 0 0 0 0 0 0 4.5012 1.3832 -0.6192 C 0 0 0 0 0 0 5.7961 1.4310 0.1830 C 0 0 0 0 0 0 6.5132 0.3530 0.5545 C 0 0 0 0 0 0 7.7302 0.5321 1.3241 C 0 0 0 0 0 0 8.2058 1.6064 1.6679 O 0 0 0 0 0 0 8.3141 -0.6120 1.6506 N 0 0 0 0 0 0 3.9332 5.2309 0.4361 H 0 0 0 0 0 0 4.7288 4.1598 -0.6922 H 0 0 0 0 0 0 3.0113 4.5387 -0.8731 H 0 0 0 0 0 0 2.5277 3.4076 1.3293 H 0 0 0 0 0 0 4.1989 3.0808 1.5640 H 0 0 0 0 0 0 2.7819 -0.1767 0.8024 H 0 0 0 0 0 0 3.8876 0.6775 1.8676 H 0 0 0 0 0 0 2.2097 1.1161 1.8626 H 0 0 0 0 0 0 2.1398 0.8741 -1.4145 H 0 0 0 0 0 0 2.2778 2.5937 -1.6054 H 0 0 0 0 0 0 0.6274 2.6134 0.5903 H 0 0 0 0 0 0 -0.2776 0.6504 -1.5561 H 0 0 0 0 0 0 -4.8215 3.5667 2.7797 H 0 0 0 0 0 0 -5.8166 6.9862 1.8026 H 0 0 0 0 0 0 -4.2425 7.2030 2.5924 H 0 0 0 0 0 0 -4.3609 6.3007 1.0816 H 0 0 0 0 0 0 -9.9452 5.8677 8.4745 H 0 0 0 0 0 0 -10.2773 5.9021 6.7942 H 0 0 0 0 0 0 -2.2690 3.0683 -1.1596 H 0 0 0 0 0 0 -3.1958 1.5997 -1.3734 H 0 0 0 0 0 0 4.3644 0.3671 -0.9951 H 0 0 0 0 0 0 4.6367 2.0060 -1.5043 H 0 0 0 0 0 0 6.1486 2.4164 0.4615 H 0 0 0 0 0 0 6.1803 -0.6387 0.2818 H 0 0 0 0 0 0 7.9282 -1.5034 1.3868 H 0 0 0 0 0 0 9.1623 -0.5572 2.1942 H 0 0 0 0 0 0 0.3743 -0.3975 1.4843 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 34 1 0 0 0 4 45 1 0 0 0 4 46 1 0 0 0 4 47 1 0 0 0 5 6 1 0 0 0 5 48 1 0 0 0 5 49 1 0 0 0 6 7 2 0 0 0 6 50 1 0 0 0 7 8 1 0 0 0 7 51 1 0 0 0 8 31 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 19 2 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 23 53 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 28 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 66 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 62 1 0 0 0 36 37 1 0 0 0 36 63 1 0 0 0 37 38 2 0 0 0 37 39 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 M CHG 2 3 1 66 -1 M END > ZINC03952676 > 3_S_34_5_2_4 > 11_R_30_10_13_12 > 13_R_17_11_15_14 > -32.3126 > 8.4788e-05 > 1 > 3_S_34_5_2_4 > 11_R_30_10_13_12 > 13_R_17_11_15_14 $$$$ ZINC03954781 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 6.9426 5.2256 0.3765 C 0 0 0 0 0 0 6.6051 5.5874 -0.9025 C 0 0 0 0 0 0 6.8714 6.9323 -1.1888 N 0 0 0 0 0 0 7.4212 7.5534 -0.1499 C 0 0 0 0 0 0 7.6411 6.5446 1.2714 S 0 0 0 0 0 0 7.7744 8.8841 -0.1654 N 0 0 0 0 0 0 5.9620 4.6964 -1.9166 C 0 0 0 0 0 0 4.4366 4.6939 -1.7759 C 0 0 0 0 0 0 3.6858 3.3411 -2.7230 S 0 0 0 0 0 0 2.4831 2.6759 -1.6000 C 0 0 0 0 0 0 2.7934 1.9973 -0.4633 C 0 0 0 0 0 0 1.7518 1.4660 0.2930 N 0 0 0 0 0 0 0.4084 1.0696 -0.0971 C 0 0 1 0 0 0 0.3926 0.1797 -0.7287 H 0 0 0 0 0 0 0.1171 0.7727 1.3774 C 0 0 1 0 0 0 0.0304 -0.2932 1.5921 H 0 0 0 0 0 0 1.4983 1.3778 1.6445 C 0 0 0 0 0 0 2.0959 1.7468 2.6330 O 0 0 0 0 0 0 -0.9494 1.6134 1.9065 N 0 0 0 0 0 0 -1.6269 1.3787 3.0338 C 0 0 0 0 0 0 -1.5682 0.2959 3.6245 O 0 0 0 0 0 0 -2.4787 2.5503 3.5768 C 0 0 0 0 0 0 -3.2690 2.4922 4.5897 N 0 0 0 0 0 0 -3.3368 1.1826 5.1970 O 0 0 0 0 0 0 -2.3115 3.8826 2.9038 C 0 0 0 0 0 0 -2.3345 5.0481 3.6409 C 0 0 0 0 0 0 -2.1007 6.4721 2.6621 S 0 0 0 0 0 0 -2.0119 5.4275 1.2579 C 0 0 0 0 0 0 -2.1668 4.1387 1.5301 N 0 0 0 0 0 0 -1.7912 5.9048 -0.0116 N 0 0 0 0 0 0 -0.2955 2.5248 -0.9584 S 0 0 0 0 0 0 1.0601 2.8510 -2.1326 C 0 0 0 0 0 0 4.2032 1.5377 0.0665 C 0 0 0 0 0 0 5.1294 2.3760 0.0459 O 0 0 0 0 0 0 6.7889 4.2505 0.8282 H 0 0 0 0 0 0 7.8642 9.3397 0.7281 H 0 0 0 0 0 0 7.3573 9.4326 -0.8997 H 0 0 0 0 0 0 6.3387 3.6802 -1.7943 H 0 0 0 0 0 0 6.2392 4.9964 -2.9266 H 0 0 0 0 0 0 4.0162 5.6482 -2.0902 H 0 0 0 0 0 0 4.1663 4.5706 -0.7270 H 0 0 0 0 0 0 -1.0708 2.5113 1.4452 H 0 0 0 0 0 0 -2.6700 0.6741 4.7253 H 0 0 0 0 0 0 -2.4636 5.1369 4.7094 H 0 0 0 0 0 0 -1.3344 6.8000 -0.0873 H 0 0 0 0 0 0 -1.4613 5.2132 -0.6719 H 0 0 0 0 0 0 0.9442 2.1674 -2.9736 H 0 0 0 0 0 0 0.9405 3.8599 -2.5270 H 0 0 0 0 0 0 4.2634 0.3518 0.4611 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 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 24 43 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 31 32 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 33 34 2 0 0 0 33 49 1 0 0 0 M CHG 1 49 -1 M END > ZINC03954781 > 13_R_31_12_15_14 > 15_R_19_13_17_16 > -24.984 > 8.30668e-05 > 1 > 13_R_31_12_15_14 > 15_R_19_13_17_16 $$$$ ZINC03963288 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 9.7455 1.3477 4.3483 C 0 0 0 0 0 0 9.3052 2.3034 5.2950 C 0 0 0 0 0 0 8.6381 3.4748 4.8736 C 0 0 0 0 0 0 8.4285 3.6614 3.4952 C 0 0 0 0 0 0 8.8594 2.7215 2.5668 C 0 0 0 0 0 0 9.5243 1.5494 2.9680 C 0 0 0 0 0 0 8.5044 3.1321 1.1629 C 0 0 0 0 0 0 7.5171 4.3116 1.3591 C 0 0 2 0 0 0 7.6731 5.0935 0.6142 H 0 0 0 0 0 0 7.7421 4.8213 2.8233 C 0 0 1 0 0 0 8.4588 5.6453 2.8167 H 0 0 0 0 0 0 6.5048 5.1971 3.4938 N 0 0 0 0 0 0 6.0619 6.4539 3.5833 C 0 0 0 0 0 0 6.7788 7.4398 3.4320 O 0 0 0 0 0 0 4.5712 6.5861 3.6515 C 0 0 0 0 0 0 3.7774 5.6186 4.3152 C 0 0 0 0 0 0 2.3754 5.7001 4.2437 C 0 0 0 0 0 0 1.7682 6.7466 3.5326 C 0 0 0 0 0 0 2.5440 7.7447 2.9265 C 0 0 0 0 0 0 3.9476 7.6691 2.9885 C 0 0 0 0 0 0 1.9019 8.7435 2.2515 O 0 0 0 0 0 0 0.4175 6.7964 3.3780 O 0 0 0 0 0 0 1.5791 4.7616 4.8196 O 0 0 0 0 0 0 6.2131 3.7380 1.2274 O 0 0 0 0 0 0 5.1786 4.4571 0.7478 C 0 0 0 0 0 0 5.2765 5.6111 0.3319 O 0 0 0 0 0 0 3.8858 3.7456 0.9030 C 0 0 0 0 0 0 2.6916 4.4975 1.0228 C 0 0 0 0 0 0 1.4631 3.8454 1.2495 C 0 0 0 0 0 0 1.4224 2.4440 1.3004 C 0 0 0 0 0 0 2.5954 1.6888 1.1625 C 0 0 0 0 0 0 3.8316 2.3318 0.9755 C 0 0 0 0 0 0 2.4905 0.3361 1.2312 O 0 0 0 0 0 0 0.2254 1.8304 1.5019 O 0 0 0 0 0 0 0.2992 4.5351 1.4508 O 0 0 0 0 0 0 10.2527 0.4549 4.6847 H 0 0 0 0 0 0 9.4803 2.1352 6.3479 H 0 0 0 0 0 0 8.3004 4.2094 5.5907 H 0 0 0 0 0 0 9.8544 0.8186 2.2435 H 0 0 0 0 0 0 8.0813 2.3061 0.5897 H 0 0 0 0 0 0 9.4113 3.4690 0.6602 H 0 0 0 0 0 0 5.8359 4.4547 3.6207 H 0 0 0 0 0 0 4.2276 4.7948 4.8501 H 0 0 0 0 0 0 4.5597 8.4084 2.4904 H 0 0 0 0 0 0 2.4973 9.3778 1.8770 H 0 0 0 0 0 0 0.2478 7.6499 2.9881 H 0 0 0 0 0 0 0.6749 5.0072 4.6642 H 0 0 0 0 0 0 2.7298 5.5760 0.9709 H 0 0 0 0 0 0 4.7269 1.7331 0.8868 H 0 0 0 0 0 0 1.5673 0.1584 1.3762 H 0 0 0 0 0 0 -0.4028 2.5422 1.5566 H 0 0 0 0 0 0 0.4244 5.3704 1.8904 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 35 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 49 1 0 0 0 33 50 1 0 0 0 34 51 1 0 0 0 35 52 1 0 0 0 M END > ZINC03963288 > 8_R_24_10_7_9 > 10_S_12_8_4_11 > -78.299 > 0.000146761 > 1 > 8_R_24_10_7_9 > 10_S_12_8_4_11 $$$$ ZINC03966766 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -7.2663 0.3411 -2.0539 C 0 0 0 0 0 0 -7.0270 1.7059 -2.2936 C 0 0 0 0 0 0 -5.7359 2.2437 -2.1306 C 0 0 0 0 0 0 -4.6546 1.4034 -1.7472 C 0 0 0 0 0 0 -4.9136 0.0352 -1.4968 C 0 0 0 0 0 0 -6.2093 -0.4923 -1.6465 C 0 0 0 0 0 0 -6.4358 -1.7867 -1.3902 N 0 0 0 0 0 0 -3.2621 1.9456 -1.5454 C 0 0 0 0 0 0 -3.0897 3.1351 -1.2643 O 0 0 0 0 0 0 -2.2648 1.0894 -1.7662 N 0 0 0 0 0 0 -0.8374 1.3494 -1.7007 C 0 0 1 0 0 0 -0.6394 2.4187 -1.7852 H 0 0 0 0 0 0 -0.2330 0.8088 -0.3896 C 0 0 0 0 0 0 -0.8269 1.5329 1.1751 S 0 0 0 0 0 0 -2.4327 0.3875 1.7332 S 0 0 0 0 0 0 -1.7264 -1.0442 2.6146 C 0 0 0 0 0 0 -1.5255 -0.9161 4.1378 C 0 0 1 0 0 0 -2.4840 -0.7244 4.6217 H 0 0 0 0 0 0 -0.9428 -2.1975 4.7372 C 0 0 0 0 0 0 0.3031 -2.2324 4.8865 O 0 0 0 0 0 0 -0.5761 0.1362 4.4546 N 0 0 0 0 0 0 -0.8375 1.3669 4.8944 C 0 0 0 0 0 0 -1.9772 1.7822 5.1228 O 0 0 0 0 0 0 0.3626 2.2273 5.2002 C 0 0 0 0 0 0 1.5551 2.0493 4.4598 C 0 0 0 0 0 0 2.6808 2.8581 4.7008 C 0 0 0 0 0 0 2.6321 3.8560 5.6906 C 0 0 0 0 0 0 1.4496 4.0538 6.4253 C 0 0 0 0 0 0 0.3143 3.2583 6.1785 C 0 0 0 0 0 0 -0.8181 3.5227 6.8964 O 0 0 0 0 0 0 3.7946 2.6827 3.9789 N 0 0 0 0 0 0 -0.2316 0.6596 -2.9247 C 0 0 0 0 0 0 -0.8686 -0.3152 -3.3934 O 0 0 0 0 0 0 -5.5722 3.5842 -2.3400 O 0 0 0 0 0 0 -8.2633 -0.0521 -2.1787 H 0 0 0 0 0 0 -7.8396 2.3499 -2.5927 H 0 0 0 0 0 0 -4.1087 -0.6085 -1.1702 H 0 0 0 0 0 0 -5.7051 -2.2974 -0.9127 H 0 0 0 0 0 0 -7.3715 -2.0779 -1.1567 H 0 0 0 0 0 0 -2.4310 0.2134 -2.2508 H 0 0 0 0 0 0 -0.3566 -0.2736 -0.3403 H 0 0 0 0 0 0 0.8435 0.9790 -0.4263 H 0 0 0 0 0 0 -2.3987 -1.8846 2.4388 H 0 0 0 0 0 0 -0.7854 -1.3170 2.1359 H 0 0 0 0 0 0 0.3556 -0.2572 4.5376 H 0 0 0 0 0 0 1.5953 1.2932 3.6881 H 0 0 0 0 0 0 3.4904 4.4788 5.8898 H 0 0 0 0 0 0 1.4057 4.8283 7.1755 H 0 0 0 0 0 0 -1.5406 3.0189 6.5235 H 0 0 0 0 0 0 3.7235 2.1017 3.1542 H 0 0 0 0 0 0 4.4448 3.4478 3.8973 H 0 0 0 0 0 0 -4.6961 3.8341 -2.0488 H 0 0 0 0 0 0 -1.7372 -3.1155 5.0278 O 0 5 0 0 0 0 0.8482 1.1041 -3.3659 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 32 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 34 52 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC03966766 > 11_R_10_13_32_12 > 17_R_21_16_19_18 > -56.0643 > 0.000104746 > 1 > 11_R_10_13_32_12 > 17_R_21_16_19_18 $$$$ ZINC03971134 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.0599 4.7068 2.9529 C 0 0 0 0 0 0 0.5600 4.0293 1.7091 C 0 0 0 0 0 0 1.8361 4.1165 1.0585 C 0 0 0 0 0 0 1.6372 3.3277 -0.0363 C 0 0 0 0 0 0 0.3509 2.8360 -0.0585 N 0 0 0 0 0 0 -0.2991 3.2575 1.0472 N 0 0 0 0 0 0 -0.2846 2.0137 -1.0200 C 0 0 0 0 0 0 -1.1255 0.9543 -0.6089 C 0 0 0 0 0 0 -1.7283 0.1151 -1.5705 C 0 0 0 0 0 0 -1.4987 0.3438 -2.9417 C 0 0 0 0 0 0 -0.6789 1.4088 -3.3582 C 0 0 0 0 0 0 -0.0752 2.2470 -2.3994 C 0 0 0 0 0 0 -2.2289 -0.7316 -4.1818 S 0 0 0 0 0 0 -1.1354 -1.6669 -4.4854 O 0 0 0 0 0 0 -3.3850 -1.3317 -3.4978 O 0 0 0 0 0 0 2.5641 3.0390 -0.9921 O 0 0 0 0 0 0 3.0696 4.7940 1.3714 C 0 0 0 0 0 0 3.6010 5.1423 2.5591 C 0 0 0 0 0 0 3.0788 4.8019 3.8686 C 0 0 0 0 0 0 3.3481 5.4414 5.0300 C 0 0 0 0 0 0 4.0883 6.6554 5.3058 C 0 0 0 0 0 0 4.5020 7.6104 4.4545 C 0 0 0 0 0 0 4.2047 6.7280 6.6630 N 0 0 0 0 0 0 4.3033 7.6040 7.1524 H 0 0 0 0 0 0 3.4690 5.7133 7.2607 N 0 0 0 0 0 0 2.9098 4.9131 6.3187 C 0 0 0 0 0 0 2.1764 3.9439 6.5169 O 0 0 0 0 0 0 3.3664 5.6414 8.6829 C 0 0 0 0 0 0 3.2311 4.4015 9.3558 C 0 0 0 0 0 0 3.1881 4.3545 10.7658 C 0 0 0 0 0 0 3.2842 5.5453 11.5108 C 0 0 0 0 0 0 3.4056 6.7827 10.8554 C 0 0 0 0 0 0 3.4493 6.8318 9.4481 C 0 0 0 0 0 0 3.2523 5.5099 13.3068 S 0 0 0 0 0 0 3.6611 4.1371 13.6429 O 0 0 0 0 0 0 4.2211 6.5530 13.6810 O 0 0 0 0 0 0 0.5633 5.6589 3.1159 H 0 0 0 0 0 0 -1.0080 4.9150 2.8853 H 0 0 0 0 0 0 0.2132 4.0813 3.8321 H 0 0 0 0 0 0 -1.2997 0.7794 0.4428 H 0 0 0 0 0 0 -2.3654 -0.7079 -1.2806 H 0 0 0 0 0 0 -0.5350 1.5597 -4.4186 H 0 0 0 0 0 0 0.5342 3.0732 -2.7338 H 0 0 0 0 0 0 2.2098 2.3206 -1.4965 H 0 0 0 0 0 0 3.6541 5.0942 0.5133 H 0 0 0 0 0 0 4.5401 5.6710 2.5172 H 0 0 0 0 0 0 2.5163 3.8809 3.9376 H 0 0 0 0 0 0 4.3232 7.5633 3.3928 H 0 0 0 0 0 0 5.0140 8.4894 4.8169 H 0 0 0 0 0 0 3.1727 3.4747 8.8045 H 0 0 0 0 0 0 3.0918 3.4177 11.2954 H 0 0 0 0 0 0 3.4700 7.6763 11.4593 H 0 0 0 0 0 0 3.5404 7.7965 8.9759 H 0 0 0 0 0 0 -2.5653 0.1915 -5.2774 O 0 5 0 0 0 0 1.8532 5.8354 13.6204 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 16 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 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 54 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC03971134 > 86.391 > 0.000105867 > 1 $$$$ ZINC03971135 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.2457 6.8515 -1.1682 C 0 0 0 0 0 0 0.1979 5.6701 -0.3569 C 0 0 0 0 0 0 1.0862 5.6503 0.7581 C 0 0 0 0 0 0 1.0907 4.3242 1.0876 C 0 0 0 0 0 0 0.2827 3.6041 0.2228 N 0 0 0 0 0 0 -0.2697 4.4691 -0.6647 N 0 0 0 0 0 0 -0.0151 2.2132 0.1543 C 0 0 0 0 0 0 -1.2405 1.7820 -0.4109 C 0 0 0 0 0 0 -1.5446 0.4076 -0.5018 C 0 0 0 0 0 0 -0.6243 -0.5459 -0.0289 C 0 0 0 0 0 0 0.5994 -0.1326 0.5300 C 0 0 0 0 0 0 0.9037 1.2421 0.6209 C 0 0 0 0 0 0 -1.0023 -2.2983 -0.1619 S 0 0 0 0 0 0 -0.2923 -2.8967 0.9798 O 0 0 0 0 0 0 -2.4705 -2.3475 -0.0715 O 0 0 0 0 0 0 1.8195 3.7772 2.0975 O 0 0 0 0 0 0 1.7367 6.7738 1.3768 C 0 0 0 0 0 0 2.1185 6.8648 2.6638 C 0 0 0 0 0 0 2.7871 8.0444 3.1831 C 0 0 0 0 0 0 3.3566 8.2159 4.3993 C 0 0 0 0 0 0 3.5525 7.3216 5.5235 C 0 0 0 0 0 0 3.4380 5.9832 5.5836 C 0 0 0 0 0 0 4.0072 8.0955 6.5537 N 0 0 0 0 0 0 4.6612 7.7204 7.2262 H 0 0 0 0 0 0 4.2331 9.3905 6.1074 N 0 0 0 0 0 0 3.8713 9.5196 4.8082 C 0 0 0 0 0 0 3.9428 10.5408 4.1223 O 0 0 0 0 0 0 4.8185 10.3567 6.9790 C 0 0 0 0 0 0 5.6746 11.3754 6.4916 C 0 0 0 0 0 0 6.2814 12.2847 7.3832 C 0 0 0 0 0 0 6.0365 12.1819 8.7652 C 0 0 0 0 0 0 5.1860 11.1778 9.2618 C 0 0 0 0 0 0 4.5793 10.2677 8.3725 C 0 0 0 0 0 0 6.8331 13.3132 9.9110 S 0 0 0 0 0 0 7.0787 14.5183 9.1033 O 0 0 0 0 0 0 5.8373 13.4757 10.9822 O 0 0 0 0 0 0 -0.5368 7.6800 -0.5230 H 0 0 0 0 0 0 0.5566 7.1975 -1.8191 H 0 0 0 0 0 0 -1.1020 6.6057 -1.7969 H 0 0 0 0 0 0 -1.9533 2.5044 -0.7790 H 0 0 0 0 0 0 -2.4733 0.0606 -0.9308 H 0 0 0 0 0 0 1.2881 -0.8886 0.8779 H 0 0 0 0 0 0 1.8525 1.5345 1.0412 H 0 0 0 0 0 0 2.4425 4.4369 2.3541 H 0 0 0 0 0 0 1.9558 7.6192 0.7399 H 0 0 0 0 0 0 1.8801 6.0526 3.3270 H 0 0 0 0 0 0 2.7742 8.9154 2.5407 H 0 0 0 0 0 0 3.1545 5.3715 4.7459 H 0 0 0 0 0 0 3.6579 5.4557 6.5005 H 0 0 0 0 0 0 5.8875 11.4664 5.4371 H 0 0 0 0 0 0 6.9423 13.0639 7.0318 H 0 0 0 0 0 0 5.0184 11.1279 10.3281 H 0 0 0 0 0 0 3.9239 9.5100 8.7743 H 0 0 0 0 0 0 -0.4567 -2.6573 -1.4796 O 0 5 0 0 0 0 8.0441 12.5783 10.3061 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 16 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 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 54 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC03971135 > 84.6646 > 8.33959e-05 > 1 $$$$ ZINC03971138 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -5.8071 12.2125 0.7469 C 0 0 0 0 0 0 -6.2405 10.8882 0.1906 C 0 0 0 0 0 0 -5.4415 9.7300 -0.0497 C 0 0 0 0 0 0 -6.3699 8.8496 -0.5352 C 0 0 0 0 0 0 -7.6100 9.4574 -0.6072 N 0 0 0 0 0 0 -7.5151 10.7191 -0.1302 N 0 0 0 0 0 0 -8.8547 8.9596 -1.0673 C 0 0 0 0 0 0 -8.9226 8.1357 -2.2155 C 0 0 0 0 0 0 -10.1709 7.6655 -2.6758 C 0 0 0 0 0 0 -11.3503 8.0193 -1.9922 C 0 0 0 0 0 0 -11.2918 8.8427 -0.8523 C 0 0 0 0 0 0 -10.0455 9.3138 -0.3912 C 0 0 0 0 0 0 -12.9437 7.4465 -2.5938 S 0 0 0 0 0 0 -12.6274 6.1687 -3.2509 O 0 0 0 0 0 0 -13.7549 7.3312 -1.3714 O 0 0 0 0 0 0 -6.1524 7.5574 -0.9013 O 0 0 0 0 0 0 -4.0314 9.6010 0.2086 C 0 0 0 0 0 0 -3.2682 8.4950 0.1269 C 0 0 0 0 0 0 -1.8418 8.5524 0.4107 C 0 0 0 0 0 0 -0.9432 7.5400 0.4284 C 0 0 0 0 0 0 0.4673 7.6643 0.7094 C 0 0 0 0 0 0 1.1674 8.7926 0.9208 C 0 0 0 0 0 0 0.9875 6.4055 0.6919 N 0 0 0 0 0 0 1.9076 6.2371 0.3108 H 0 0 0 0 0 0 -0.0047 5.4960 0.3546 N 0 0 0 0 0 0 -1.1995 6.1180 0.1824 C 0 0 0 0 0 0 -2.2626 5.5712 -0.1075 O 0 0 0 0 0 0 0.3357 4.1196 0.1963 C 0 0 0 0 0 0 1.3964 3.5827 0.9673 C 0 0 0 0 0 0 1.8225 2.2546 0.7720 C 0 0 0 0 0 0 1.1924 1.4517 -0.1942 C 0 0 0 0 0 0 0.1236 1.9636 -0.9555 C 0 0 0 0 0 0 -0.3058 3.2945 -0.7604 C 0 0 0 0 0 0 1.8037 -0.2156 -0.4665 S 0 0 0 0 0 0 0.6880 -0.9038 -1.1338 O 0 0 0 0 0 0 2.9872 0.0067 -1.3114 O 0 0 0 0 0 0 -5.0827 12.6905 0.0882 H 0 0 0 0 0 0 -6.6503 12.8940 0.8634 H 0 0 0 0 0 0 -5.3433 12.0887 1.7250 H 0 0 0 0 0 0 -8.0303 7.8819 -2.7684 H 0 0 0 0 0 0 -10.2531 7.0433 -3.5556 H 0 0 0 0 0 0 -12.2151 9.1030 -0.3554 H 0 0 0 0 0 0 -10.0052 9.9527 0.4784 H 0 0 0 0 0 0 -7.0000 7.1484 -0.9928 H 0 0 0 0 0 0 -3.5216 10.5073 0.4976 H 0 0 0 0 0 0 -3.7266 7.5582 -0.1574 H 0 0 0 0 0 0 -1.4537 9.5339 0.6278 H 0 0 0 0 0 0 2.2294 8.7599 1.1146 H 0 0 0 0 0 0 0.7024 9.7666 0.9089 H 0 0 0 0 0 0 1.8960 4.1805 1.7139 H 0 0 0 0 0 0 2.6359 1.8273 1.3406 H 0 0 0 0 0 0 -0.3423 1.3244 -1.6915 H 0 0 0 0 0 0 -1.1139 3.6748 -1.3679 H 0 0 0 0 0 0 -13.3587 8.5220 -3.5068 O 0 5 0 0 0 0 2.1072 -0.6929 0.8920 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 16 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 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 54 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC03971138 > 88.0976 > 9.9751e-05 > 1 $$$$ ZINC03973728 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.2590 0.3610 1.8269 C 0 0 0 0 0 0 1.2769 1.4749 1.4898 C 0 0 0 0 0 0 0.0738 1.2766 1.6643 O 0 0 0 0 0 0 1.8091 2.6223 1.0376 N 0 0 0 0 0 0 1.1741 3.8154 0.5990 C 0 0 0 0 0 0 2.0016 4.9414 0.3928 C 0 0 0 0 0 0 1.4573 6.1581 -0.0671 C 0 0 0 0 0 0 0.0745 6.2501 -0.3227 C 0 0 0 0 0 0 -0.7615 5.1350 -0.1256 C 0 0 0 0 0 0 -0.2139 3.9196 0.3296 C 0 0 0 0 0 0 -0.6462 7.7960 -0.8832 S 0 0 0 0 0 0 0.4064 8.6922 -1.3891 O 0 0 0 0 0 0 -1.8414 7.5036 -1.6908 O 0 0 0 0 0 0 -1.1936 8.4154 0.5946 O 0 0 0 0 0 0 -0.2485 8.7531 1.5246 C 0 0 0 0 0 0 0.4064 9.9990 1.4511 C 0 0 0 0 0 0 1.3946 10.3324 2.3953 C 0 0 0 0 0 0 1.7268 9.4218 3.4167 C 0 0 0 0 0 0 1.0625 8.1777 3.5141 C 0 0 0 0 0 0 0.0620 7.8600 2.5711 C 0 0 0 0 0 0 1.4229 7.1947 4.5560 C 0 0 0 0 0 0 2.4461 7.2927 5.3084 N 0 0 0 0 0 0 2.6466 6.1829 6.1905 N 0 0 0 0 0 0 3.5381 5.3650 5.7272 C 0 0 0 0 0 0 3.8815 4.2524 6.4600 N 0 0 0 0 0 0 4.7342 3.3715 5.9327 C 0 0 0 0 0 0 5.0947 2.3607 6.5334 O 0 0 0 0 0 0 5.2102 3.7091 4.5242 C 0 0 2 0 0 0 6.2979 3.7890 4.5246 H 0 0 0 0 0 0 4.4886 5.3304 4.1850 S 0 0 0 0 0 0 4.7360 2.6280 3.5332 C 0 0 0 0 0 0 5.2682 2.8648 2.1297 C 0 0 0 0 0 0 6.4622 3.2012 2.0068 O 0 0 0 0 0 0 1.7729 -0.6113 1.7555 H 0 0 0 0 0 0 3.1078 0.3702 1.1421 H 0 0 0 0 0 0 2.6354 0.4860 2.8412 H 0 0 0 0 0 0 2.8477 2.6461 1.0343 H 0 0 0 0 0 0 3.0658 4.8683 0.5841 H 0 0 0 0 0 0 2.0953 7.0167 -0.2214 H 0 0 0 0 0 0 -1.8189 5.2138 -0.3331 H 0 0 0 0 0 0 -0.8765 3.0769 0.4527 H 0 0 0 0 0 0 0.1679 10.6902 0.6550 H 0 0 0 0 0 0 1.9105 11.2791 2.3275 H 0 0 0 0 0 0 2.5032 9.6765 4.1254 H 0 0 0 0 0 0 -0.4454 6.9068 2.6261 H 0 0 0 0 0 0 0.7597 6.3272 4.6357 H 0 0 0 0 0 0 3.4921 4.0981 7.3725 H 0 0 0 0 0 0 5.0827 1.6439 3.8479 H 0 0 0 0 0 0 3.6474 2.5909 3.5068 H 0 0 0 0 0 0 4.4524 2.7034 1.1956 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC03973728 > 28_R_30_26_31_29 > -49.4264 > 9.0804e-05 > 1 > 28_R_30_26_31_29 $$$$ ZINC03974036 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.2748 1.5804 3.1262 C 0 0 0 0 0 0 0.8627 1.6287 2.5606 C 0 0 0 0 0 0 0.0678 0.7405 2.8737 O 0 0 0 0 0 0 0.5854 2.6629 1.7498 N 0 0 0 0 0 0 -0.6363 3.0110 1.1081 C 0 0 0 0 0 0 -0.7436 4.3204 0.5910 C 0 0 0 0 0 0 -1.9330 4.7553 -0.0269 C 0 0 0 0 0 0 -3.0255 3.8725 -0.1382 C 0 0 0 0 0 0 -2.9201 2.5500 0.3335 C 0 0 0 0 0 0 -1.7290 2.1197 0.9526 C 0 0 0 0 0 0 -4.5859 4.4480 -0.8264 S 0 0 0 0 0 0 -4.3941 5.7527 -1.4811 O 0 0 0 0 0 0 -5.2422 3.3372 -1.5351 O 0 0 0 0 0 0 -5.4780 4.7209 0.5912 O 0 0 0 0 0 0 -4.8391 5.3583 1.6193 C 0 0 0 0 0 0 -4.4146 4.6123 2.7361 C 0 0 0 0 0 0 -3.6335 5.2215 3.7343 C 0 0 0 0 0 0 -3.2822 6.5873 3.6384 C 0 0 0 0 0 0 -3.7830 7.3486 2.5595 C 0 0 0 0 0 0 -4.5619 6.7393 1.5559 C 0 0 0 0 0 0 -2.3200 7.1895 4.5847 C 0 0 0 0 0 0 -1.7357 6.5379 5.5108 N 0 0 0 0 0 0 -0.5989 7.1963 6.0796 N 0 0 0 0 0 0 0.4936 6.7274 5.5609 C 0 0 0 0 0 0 1.7159 7.2231 5.9543 N 0 0 0 0 0 0 2.8120 6.8159 5.3076 C 0 0 0 0 0 0 3.9399 7.2026 5.6088 O 0 0 0 0 0 0 2.5543 5.8450 4.1594 C 0 0 1 0 0 0 3.1219 4.9293 4.3259 H 0 0 0 0 0 0 0.7906 5.4818 4.2784 S 0 0 0 0 0 0 2.9494 6.4931 2.8136 C 0 0 0 0 0 0 2.6801 5.5909 1.6177 C 0 0 0 0 0 0 2.6886 4.3527 1.7900 O 0 0 0 0 0 0 2.4342 2.4220 3.7999 H 0 0 0 0 0 0 2.4436 0.6553 3.6759 H 0 0 0 0 0 0 3.0068 1.6467 2.3210 H 0 0 0 0 0 0 1.3620 3.3425 1.6571 H 0 0 0 0 0 0 0.0889 5.0063 0.6783 H 0 0 0 0 0 0 -2.0112 5.7677 -0.3959 H 0 0 0 0 0 0 -3.7591 1.8772 0.2332 H 0 0 0 0 0 0 -1.6767 1.1019 1.3065 H 0 0 0 0 0 0 -4.6282 3.5550 2.7991 H 0 0 0 0 0 0 -3.2525 4.6179 4.5467 H 0 0 0 0 0 0 -3.5223 8.3928 2.4635 H 0 0 0 0 0 0 -4.8934 7.3208 0.7068 H 0 0 0 0 0 0 -2.0714 8.2403 4.4053 H 0 0 0 0 0 0 1.7841 7.8900 6.7018 H 0 0 0 0 0 0 2.4137 7.4311 2.6673 H 0 0 0 0 0 0 4.0125 6.7321 2.8082 H 0 0 0 0 0 0 2.4048 6.1556 0.5413 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC03974036 > 28_S_30_26_31_29 > -46.4547 > 7.30614e-05 > 1 > 28_S_30_26_31_29 $$$$ ZINC03977308 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.8011 -0.0392 -0.8978 C 0 0 0 0 0 0 -0.6987 -0.3727 -1.7277 O 0 0 0 0 0 0 0.0932 -1.4462 -1.3767 C 0 0 0 0 0 0 -0.1230 -2.2379 -0.2210 C 0 0 0 0 0 0 0.7329 -3.3139 0.0896 C 0 0 0 0 0 0 1.7972 -3.6222 -0.7838 C 0 0 0 0 0 0 2.0178 -2.8453 -1.9349 C 0 0 0 0 0 0 1.1773 -1.7458 -2.2328 C 0 0 0 0 0 0 1.3454 -0.9427 -3.3394 O 0 0 0 0 0 0 2.5912 -1.0022 -4.0202 C 0 0 0 0 0 0 2.6424 0.0423 -5.0554 C 0 0 0 0 0 0 2.6858 0.8629 -5.8713 N 0 0 0 0 0 0 0.4676 -4.1142 1.3001 C 0 0 0 0 0 0 1.3382 -4.4798 2.1783 N 0 0 0 0 0 0 2.6149 -4.0256 2.1027 N 0 0 0 0 0 0 3.6030 -4.4065 2.9263 C 0 0 0 0 0 0 3.4552 -5.2120 3.8420 O 0 0 0 0 0 0 4.9775 -3.7946 2.6596 C 0 0 0 0 0 0 5.5092 -4.2579 1.3834 N 0 0 0 0 0 0 6.1350 -5.4026 1.0179 C 0 0 0 0 0 0 6.3837 -5.4087 -0.2989 N 0 0 0 0 0 0 5.8984 -4.1906 -0.6734 C 0 0 0 0 0 0 5.3411 -3.4666 0.2923 N 0 0 0 0 0 0 5.9608 -3.7108 -2.0724 C 0 0 0 0 0 0 6.4980 -4.3360 -3.2421 C 0 0 0 0 0 0 6.3299 -3.5693 -4.2869 N 0 0 0 0 0 0 5.6868 -2.4261 -3.7901 O 0 0 0 0 0 0 5.4684 -2.5399 -2.4078 N 0 0 0 0 0 0 7.1277 -5.5830 -3.3632 N 0 0 0 0 0 0 6.5114 -6.5339 1.8980 C 0 0 0 0 0 0 6.9258 -7.8555 1.5446 C 0 0 0 0 0 0 7.1567 -8.5680 2.6141 N 0 0 0 0 0 0 6.8800 -7.7006 3.6811 O 0 0 0 0 0 0 6.4766 -6.4425 3.2053 N 0 0 0 0 0 0 7.0816 -8.4065 0.2655 N 0 0 0 0 0 0 -1.4764 0.2312 0.1078 H 0 0 0 0 0 0 -2.3186 0.8228 -1.3187 H 0 0 0 0 0 0 -2.5196 -0.8580 -0.8402 H 0 0 0 0 0 0 -0.9410 -2.0262 0.4506 H 0 0 0 0 0 0 2.4407 -4.4674 -0.5837 H 0 0 0 0 0 0 2.8330 -3.1203 -2.5847 H 0 0 0 0 0 0 3.4174 -0.8313 -3.3300 H 0 0 0 0 0 0 2.7275 -1.9672 -4.5086 H 0 0 0 0 0 0 -0.5673 -4.4148 1.4683 H 0 0 0 0 0 0 2.8093 -3.3642 1.3628 H 0 0 0 0 0 0 4.8902 -2.7075 2.6454 H 0 0 0 0 0 0 5.6689 -4.0309 3.4671 H 0 0 0 0 0 0 7.4208 -6.0727 -2.5288 H 0 0 0 0 0 0 7.6050 -5.8126 -4.2224 H 0 0 0 0 0 0 6.7738 -7.8903 -0.5460 H 0 0 0 0 0 0 7.2452 -9.3966 0.1616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 3 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 34 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 35 50 1 0 0 0 35 51 1 0 0 0 M END > ZINC03977308 > 90.6004 > 8.16428e-05 > 1 $$$$ ZINC03977310 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -9.5563 -5.2064 3.5504 C 0 0 0 0 0 0 -8.6573 -5.0935 2.3187 C 0 0 0 0 0 0 -9.1736 -5.9463 1.3075 O 0 0 0 0 0 0 -8.4506 -6.0976 0.1429 C 0 0 0 0 0 0 -7.3632 -5.2639 -0.2144 C 0 0 0 0 0 0 -6.6643 -5.4742 -1.4163 C 0 0 0 0 0 0 -7.0369 -6.5247 -2.2812 C 0 0 0 0 0 0 -8.1350 -7.3397 -1.9400 C 0 0 0 0 0 0 -8.8453 -7.1372 -0.7301 C 0 0 0 0 0 0 -9.9195 -7.9090 -0.3371 O 0 0 0 0 0 0 -10.3452 -8.9659 -1.1835 C 0 0 0 0 0 0 -6.3356 -6.7693 -3.5561 C 0 0 0 0 0 0 -5.0588 -6.8066 -3.7331 N 0 0 0 0 0 0 -4.2189 -6.7302 -2.6699 N 0 0 0 0 0 0 -2.8815 -6.6845 -2.7664 C 0 0 0 0 0 0 -2.2733 -6.7239 -3.8332 O 0 0 0 0 0 0 -2.1126 -6.5547 -1.4524 C 0 0 0 0 0 0 -2.3899 -5.2716 -0.8175 N 0 0 0 0 0 0 -1.9159 -4.0225 -1.0415 C 0 0 0 0 0 0 -2.5234 -3.1332 -0.2442 N 0 0 0 0 0 0 -3.3502 -3.9391 0.4821 C 0 0 0 0 0 0 -3.3278 -5.2296 0.1635 N 0 0 0 0 0 0 -4.2377 -3.4105 1.5424 C 0 0 0 0 0 0 -4.4211 -2.0717 2.0128 C 0 0 0 0 0 0 -5.3189 -2.0400 2.9616 N 0 0 0 0 0 0 -5.7184 -3.3758 3.1176 O 0 0 0 0 0 0 -5.0278 -4.2090 2.2226 N 0 0 0 0 0 0 -3.7852 -0.8954 1.5897 N 0 0 0 0 0 0 -0.8798 -3.6245 -2.0230 C 0 0 0 0 0 0 -0.5354 -2.3203 -2.4957 C 0 0 0 0 0 0 0.4277 -2.3876 -3.3746 N 0 0 0 0 0 0 0.7096 -3.7574 -3.4833 O 0 0 0 0 0 0 -0.1226 -4.5037 -2.6334 N 0 0 0 0 0 0 -1.0986 -1.0878 -2.1379 N 0 0 0 0 0 0 -10.5779 -4.9070 3.3159 H 0 0 0 0 0 0 -9.5839 -6.2320 3.9187 H 0 0 0 0 0 0 -9.1944 -4.5686 4.3568 H 0 0 0 0 0 0 -7.6407 -5.3898 2.5806 H 0 0 0 0 0 0 -8.6375 -4.0581 1.9760 H 0 0 0 0 0 0 -7.0546 -4.4463 0.4169 H 0 0 0 0 0 0 -5.8507 -4.8123 -1.6769 H 0 0 0 0 0 0 -8.4152 -8.1289 -2.6207 H 0 0 0 0 0 0 -10.6667 -8.5930 -2.1568 H 0 0 0 0 0 0 -9.5588 -9.7093 -1.3201 H 0 0 0 0 0 0 -11.1973 -9.4692 -0.7266 H 0 0 0 0 0 0 -6.9641 -6.9451 -4.4301 H 0 0 0 0 0 0 -4.6563 -6.6903 -1.7587 H 0 0 0 0 0 0 -1.0424 -6.6713 -1.6179 H 0 0 0 0 0 0 -2.4058 -7.3646 -0.7832 H 0 0 0 0 0 0 -2.9664 -0.9604 1.0006 H 0 0 0 0 0 0 -3.8971 -0.0521 2.1326 H 0 0 0 0 0 0 -1.9283 -1.0626 -1.5628 H 0 0 0 0 0 0 -0.8585 -0.2568 -2.6571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 33 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC03977310 > 84.866 > 0.000112391 > 1 $$$$ ZINC03977358 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -9.2314 -5.8234 2.5765 C 0 0 0 0 0 0 -8.4713 -5.5310 1.4128 O 0 0 0 0 0 0 -8.6499 -6.3240 0.3016 C 0 0 0 0 0 0 -9.5125 -7.4427 0.2482 C 0 0 0 0 0 0 -9.6352 -8.1907 -0.9376 C 0 0 0 0 0 0 -8.8919 -7.8484 -2.0951 C 0 0 0 0 0 0 -8.0104 -6.7401 -2.0373 C 0 0 0 0 0 0 -7.9152 -5.9824 -0.8475 C 0 0 0 0 0 0 -7.2265 -6.3575 -3.2323 C 0 0 0 0 0 0 -5.9750 -6.0432 -3.2616 N 0 0 0 0 0 0 -5.2126 -6.1724 -2.1457 N 0 0 0 0 0 0 -3.9241 -5.8080 -2.0670 C 0 0 0 0 0 0 -3.3056 -5.3035 -3.0060 O 0 0 0 0 0 0 -3.2327 -6.0545 -0.7191 C 0 0 0 0 0 0 -2.0364 -5.2361 -0.5516 N 0 0 0 0 0 0 -0.8265 -5.2711 -1.1568 C 0 0 0 0 0 0 -0.0519 -4.2609 -0.7403 N 0 0 0 0 0 0 -0.8695 -3.6569 0.1714 C 0 0 0 0 0 0 -2.0652 -4.2137 0.3403 N 0 0 0 0 0 0 -0.4414 -2.4706 0.9466 C 0 0 0 0 0 0 0.8128 -1.7818 0.9581 C 0 0 0 0 0 0 0.7763 -0.7783 1.7942 N 0 0 0 0 0 0 -0.5186 -0.8141 2.3343 O 0 0 0 0 0 0 -1.2557 -1.8792 1.7908 N 0 0 0 0 0 0 1.9776 -2.0633 0.2281 N 0 0 0 0 0 0 -0.3681 -6.2665 -2.1519 C 0 0 0 0 0 0 0.6899 -6.1685 -3.1063 C 0 0 0 0 0 0 0.7662 -7.2587 -3.8219 N 0 0 0 0 0 0 -0.2648 -8.0749 -3.3328 O 0 0 0 0 0 0 -0.9582 -7.4307 -2.2953 N 0 0 0 0 0 0 1.5685 -5.0985 -3.3250 N 0 0 0 0 0 0 -8.9768 -8.5505 -3.2815 O 0 0 0 0 0 0 -9.8557 -9.6640 -3.3554 C 0 0 0 0 0 0 -10.3025 -5.7538 2.3815 H 0 0 0 0 0 0 -8.9979 -6.8148 2.9667 H 0 0 0 0 0 0 -8.9910 -5.0987 3.3544 H 0 0 0 0 0 0 -10.0985 -7.7455 1.1025 H 0 0 0 0 0 0 -10.3132 -9.0299 -0.9299 H 0 0 0 0 0 0 -7.2790 -5.1092 -0.8121 H 0 0 0 0 0 0 -7.7639 -6.3531 -4.1815 H 0 0 0 0 0 0 -5.6775 -6.5770 -1.3468 H 0 0 0 0 0 0 -2.9671 -7.1067 -0.6249 H 0 0 0 0 0 0 -3.9300 -5.8329 0.0902 H 0 0 0 0 0 0 2.0329 -2.9024 -0.3340 H 0 0 0 0 0 0 2.8309 -1.5577 0.4101 H 0 0 0 0 0 0 1.3529 -4.2082 -2.8984 H 0 0 0 0 0 0 2.1031 -5.0807 -4.1797 H 0 0 0 0 0 0 -10.8908 -9.3686 -3.1790 H 0 0 0 0 0 0 -9.8035 -10.0962 -4.3547 H 0 0 0 0 0 0 -9.5740 -10.4431 -2.6458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 32 33 1 0 0 0 33 48 1 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 M END > ZINC03977358 > 89.3415 > 8.33451e-05 > 1 $$$$ ZINC03979442 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -10.5289 -8.1814 4.3557 C 0 0 0 0 0 0 -10.0731 -6.7565 4.4294 C 0 0 0 0 0 0 -10.4281 -5.7599 5.3841 C 0 0 0 0 0 0 -9.7061 -4.6884 4.9587 C 0 0 0 0 0 0 -8.9911 -5.0141 3.8260 N 0 0 0 0 0 0 -9.2230 -6.3098 3.5137 N 0 0 0 0 0 0 -8.1169 -4.2126 3.0571 C 0 0 0 0 0 0 -8.5001 -2.9105 2.6854 C 0 0 0 0 0 0 -7.6141 -2.0923 1.9632 C 0 0 0 0 0 0 -6.3216 -2.5469 1.5971 C 0 0 0 0 0 0 -5.9482 -3.8759 1.9632 C 0 0 0 0 0 0 -6.8497 -4.6948 2.6803 C 0 0 0 0 0 0 -4.3208 -4.5861 1.5833 S 0 0 0 0 0 0 -3.3861 -3.7392 2.3407 O 0 0 0 0 0 0 -4.3894 -5.9742 2.0716 O 0 0 0 0 0 0 -5.4184 -1.6482 0.8390 C 0 0 0 0 0 0 -5.7585 -0.4807 0.2473 C 0 0 0 0 0 0 -4.8631 0.4287 -0.5032 C 0 0 0 0 0 0 -3.5730 -0.0099 -0.8935 C 0 0 0 0 0 0 -2.6897 0.8331 -1.5946 C 0 0 0 0 0 0 -3.0756 2.1519 -1.9213 C 0 0 0 0 0 0 -4.3528 2.5978 -1.5385 C 0 0 0 0 0 0 -5.2434 1.7630 -0.8311 C 0 0 0 0 0 0 -6.8545 2.4808 -0.3964 S 0 0 0 0 0 0 -6.7620 3.8894 -0.8206 O 0 0 0 0 0 0 -7.8164 1.6891 -1.1782 O 0 0 0 0 0 0 -2.2701 3.0789 -2.6382 N 0 0 0 0 0 0 -0.9742 3.0087 -2.9936 C 0 0 0 0 0 0 -0.2161 2.0774 -2.7285 O 0 0 0 0 0 0 -0.4111 4.2083 -3.7563 C 0 0 0 0 0 0 -0.5304 3.9929 -5.2665 C 0 0 0 0 0 0 -1.1197 4.8081 -5.9752 O 0 0 0 0 0 0 0.1661 2.7888 -5.8920 C 0 0 0 0 0 0 -9.6605 -3.4681 5.5567 O 0 0 0 0 0 0 -9.6794 -8.8625 4.4080 H 0 0 0 0 0 0 -11.2052 -8.4242 5.1745 H 0 0 0 0 0 0 -11.0513 -8.3733 3.4186 H 0 0 0 0 0 0 -11.0830 -5.8220 6.2383 H 0 0 0 0 0 0 -9.4773 -2.5294 2.9421 H 0 0 0 0 0 0 -7.9444 -1.0956 1.7119 H 0 0 0 0 0 0 -6.5537 -5.6947 2.9595 H 0 0 0 0 0 0 -4.3916 -1.9730 0.7886 H 0 0 0 0 0 0 -6.7849 -0.1566 0.2924 H 0 0 0 0 0 0 -3.2429 -1.0146 -0.6746 H 0 0 0 0 0 0 -1.7276 0.4324 -1.8722 H 0 0 0 0 0 0 -4.6711 3.5992 -1.7819 H 0 0 0 0 0 0 -2.7542 3.9257 -2.8929 H 0 0 0 0 0 0 -0.9319 5.1214 -3.4676 H 0 0 0 0 0 0 0.6386 4.3417 -3.4955 H 0 0 0 0 0 0 1.0582 2.5246 -5.3243 H 0 0 0 0 0 0 -0.5061 1.9306 -5.8954 H 0 0 0 0 0 0 0.4555 3.0088 -6.9190 H 0 0 0 0 0 0 -8.9723 -2.9832 5.1203 H 0 0 0 0 0 0 -4.2035 -4.4738 0.1215 O 0 5 0 0 0 0 -6.9564 2.3072 1.0605 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 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 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 54 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 55 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC03979442 > 59.0068 > 9.83855e-05 > 1 $$$$ ZINC03981639 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -11.4957 -2.5167 4.7537 C 0 0 0 0 0 0 -10.9992 -2.7201 3.4453 O 0 0 0 0 0 0 -9.8770 -2.1053 3.0683 C 0 0 0 0 0 0 -9.2449 -1.2972 3.7538 O 0 0 0 0 0 0 -9.4982 -2.4700 1.6349 C 0 0 2 0 0 0 -10.4039 -2.4456 1.0284 H 0 0 0 0 0 0 -8.9281 -3.8989 1.5004 C 0 0 0 0 0 0 -9.9049 -5.0268 1.7836 C 0 0 0 0 0 0 -9.7888 -5.8034 2.9556 C 0 0 0 0 0 0 -10.7064 -6.8421 3.2080 C 0 0 0 0 0 0 -11.7410 -7.1076 2.2895 C 0 0 0 0 0 0 -11.8580 -6.3337 1.1184 C 0 0 0 0 0 0 -10.9410 -5.2951 0.8661 C 0 0 0 0 0 0 -8.5712 -1.4807 1.1272 N 0 0 1 0 0 0 -8.8506 -0.8302 -0.4607 P 0 0 0 0 0 0 -7.5594 -0.2350 -0.8935 O 0 0 0 0 0 0 -9.9122 0.4417 -0.0834 O 0 0 0 0 0 0 -11.2439 0.1774 0.3297 C 0 0 0 0 0 0 -12.0649 1.4438 0.6623 C 0 0 2 0 0 0 -13.0370 1.1025 1.0224 H 0 0 0 0 0 0 -12.2474 2.4317 -0.4861 C 0 0 2 0 0 0 -12.3533 1.9431 -1.4568 H 0 0 0 0 0 0 -11.0013 3.2972 -0.3933 C 0 0 2 0 0 0 -10.2330 2.8562 -1.0297 H 0 0 0 0 0 0 -10.6278 3.2326 1.1059 C 0 0 1 0 0 0 -10.6777 4.1826 1.6388 H 0 0 0 0 0 0 -11.4617 2.2578 1.6750 O 0 0 0 0 0 0 -9.2120 2.7781 1.2628 N 0 0 0 0 0 0 -8.7216 1.8586 2.1221 C 0 0 0 0 0 0 -7.4846 1.4148 1.8899 N 0 0 0 0 0 0 -7.1406 2.1751 0.7849 C 0 0 0 0 0 0 -8.1318 3.1437 0.4774 C 0 0 0 0 0 0 -7.9051 4.1121 -0.5241 C 0 0 0 0 0 0 -6.7213 4.0243 -1.2837 C 0 0 0 0 0 0 -6.0570 2.0551 -0.1097 C 0 0 0 0 0 0 -5.3306 0.9415 -0.1336 N 0 0 0 0 0 0 -11.3407 4.6002 -0.8103 O 0 0 0 0 0 0 -13.3893 3.2379 -0.2162 O 0 0 0 0 0 0 -12.4052 -3.0993 4.8985 H 0 0 0 0 0 0 -10.7647 -2.8339 5.4984 H 0 0 0 0 0 0 -11.7314 -1.4651 4.9207 H 0 0 0 0 0 0 -8.5670 -4.0411 0.4803 H 0 0 0 0 0 0 -8.0517 -4.0108 2.1400 H 0 0 0 0 0 0 -8.9998 -5.6007 3.6648 H 0 0 0 0 0 0 -10.6160 -7.4347 4.1062 H 0 0 0 0 0 0 -12.4443 -7.9043 2.4820 H 0 0 0 0 0 0 -12.6495 -6.5340 0.4113 H 0 0 0 0 0 0 -11.0298 -4.6979 -0.0319 H 0 0 0 0 0 0 -8.2041 -0.8274 1.8139 H 0 0 0 0 0 0 -11.2275 -0.4497 1.2160 H 0 0 0 0 0 0 -11.7386 -0.4050 -0.4496 H 0 0 0 0 0 0 -9.3483 1.3988 2.8739 H 0 0 0 0 0 0 -8.6584 4.8569 -0.7540 H 0 0 0 0 0 0 -6.4856 4.6870 -2.1085 H 0 0 0 0 0 0 -5.3826 0.5161 0.7807 H 0 0 0 0 0 0 -6.0011 0.3075 -0.6193 H 0 0 0 0 0 0 -12.2975 4.5678 -0.8489 H 0 0 0 0 0 0 -13.4011 3.3669 0.7243 H 0 0 0 0 0 0 -9.5636 -1.7980 -1.2999 O 0 5 0 0 0 0 -5.8695 2.9919 -1.0702 N 0 3 0 0 0 0 -5.0842 2.8645 -1.7116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 14 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 15 59 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 38 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 37 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 35 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 34 60 2 0 0 0 35 36 1 0 0 0 35 60 1 0 0 0 36 55 1 0 0 0 36 56 1 0 0 0 37 57 1 0 0 0 38 58 1 0 0 0 60 61 1 0 0 0 M CHG 2 59 -1 60 1 M END > ZINC03981639 > 5_S_14_3_7_6 > 19_R_27_21_18_20 > 21_R_38_23_19_22 > 23_R_37_25_21_24 > 25_R_27_28_23_26 > -147.563 > 8.9033e-05 > 1 > 5_S_14_3_7_6 > 14_S_15_5_49 > 19_R_27_21_18_20 > 21_R_38_23_19_22 > 23_R_37_25_21_24 > 25_R_27_28_23_26 $$$$ ZINC03991024 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.7444 11.5877 1.2352 C 0 0 0 0 0 0 -7.8082 11.5651 0.1882 C 0 0 0 0 0 0 -7.0380 10.4111 -0.0399 C 0 0 0 0 0 0 -7.1939 9.2650 0.7724 C 0 0 0 0 0 0 -8.1678 9.2692 1.8166 C 0 0 0 0 0 0 -8.9192 10.4483 2.0422 C 0 0 0 0 0 0 -8.4273 8.0654 2.6925 C 0 0 0 0 0 0 -7.5433 7.2789 3.0259 O 0 0 0 0 0 0 -9.6958 7.8431 3.0192 N 0 0 0 0 0 0 -6.4257 8.1822 0.5394 N 0 0 0 0 0 0 -5.7468 7.8058 -0.6887 C 0 0 0 0 0 0 -5.3651 6.3574 -0.6750 C 0 0 0 0 0 0 -4.1775 5.7189 -0.9261 C 0 0 0 0 0 0 -4.3686 4.3424 -0.7498 N 0 0 0 0 0 0 -5.6025 4.1185 -0.4307 N 0 0 0 0 0 0 -6.2368 5.3145 -0.3858 N 0 0 0 0 0 0 -7.6176 5.3653 -0.0799 C 0 0 0 0 0 0 -8.2027 4.6914 1.0351 C 0 0 0 0 0 0 -9.4911 4.9068 1.0721 N 0 0 0 0 0 0 -9.7423 5.7357 -0.0337 O 0 0 0 0 0 0 -8.5560 6.0027 -0.7382 N 0 0 0 0 0 0 -7.5675 3.9105 2.0120 N 0 0 0 0 0 0 -2.8750 6.3322 -1.3289 C 0 0 0 0 0 0 -2.7526 7.5098 -1.6656 O 0 0 0 0 0 0 -1.8628 5.4573 -1.2787 N 0 0 0 0 0 0 -0.5725 5.7188 -1.6136 N 0 0 0 0 0 0 0.2987 4.7675 -1.5999 C 0 0 0 0 0 0 0.0302 3.3348 -1.3641 C 0 0 0 0 0 0 -1.0432 2.6578 -1.9902 C 0 0 0 0 0 0 -1.2636 1.2889 -1.7424 C 0 0 0 0 0 0 -0.4070 0.5811 -0.8781 C 0 0 0 0 0 0 0.6751 1.2438 -0.2667 C 0 0 0 0 0 0 0.8937 2.6126 -0.5133 C 0 0 0 0 0 0 1.5175 0.5696 0.5664 O 0 0 0 0 0 0 -9.3265 12.4794 1.4198 H 0 0 0 0 0 0 -7.6691 12.4363 -0.4351 H 0 0 0 0 0 0 -6.3104 10.4258 -0.8379 H 0 0 0 0 0 0 -9.6371 10.4910 2.8478 H 0 0 0 0 0 0 -10.4141 8.4417 2.6477 H 0 0 0 0 0 0 -9.9150 7.0123 3.5432 H 0 0 0 0 0 0 -6.3396 7.5518 1.3312 H 0 0 0 0 0 0 -4.8686 8.4409 -0.8051 H 0 0 0 0 0 0 -6.3960 8.0063 -1.5425 H 0 0 0 0 0 0 -6.5714 4.0303 2.1271 H 0 0 0 0 0 0 -8.0790 3.7527 2.8659 H 0 0 0 0 0 0 -2.0837 4.5152 -0.9848 H 0 0 0 0 0 0 1.3403 5.0443 -1.7675 H 0 0 0 0 0 0 -1.6979 3.1812 -2.6735 H 0 0 0 0 0 0 -2.0888 0.7810 -2.2207 H 0 0 0 0 0 0 -0.5867 -0.4688 -0.6976 H 0 0 0 0 0 0 1.7265 3.1088 -0.0351 H 0 0 0 0 0 0 1.2986 -0.3424 0.6813 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 51 1 0 0 0 34 52 1 0 0 0 M END > ZINC03991024 > 25.8578 > 6.65315e-05 > 1 $$$$ ZINC03991046 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.6137 -1.5659 1.6896 C 0 0 0 0 0 0 -3.7938 -1.3998 0.4467 C 0 0 0 0 0 0 -2.5786 -0.7668 0.3109 C 0 0 0 0 0 0 -1.9608 -0.8795 -1.3160 S 0 0 0 0 0 0 -3.4174 -1.7508 -1.7565 C 0 0 0 0 0 0 -4.2676 -1.9409 -0.7525 N 0 0 0 0 0 0 -3.6505 -2.1910 -3.0397 N 0 0 0 0 0 0 -1.7713 -0.0757 1.3040 C 0 0 0 0 0 0 -0.5596 -0.5092 1.6608 N 0 0 0 0 0 0 -0.0910 0.3963 2.5827 N 0 0 0 0 0 0 -1.0447 1.3213 2.6922 C 0 0 0 0 0 0 -2.1195 1.0774 1.9153 N 0 0 0 0 0 0 -3.3248 1.8753 1.7467 C 0 0 0 0 0 0 -3.1869 2.8778 0.6194 C 0 0 0 0 0 0 -3.2243 4.2088 0.7816 C 0 0 0 0 0 0 -0.9411 2.7411 3.7366 S 0 0 0 0 0 0 0.7899 2.5631 4.2976 C 0 0 0 0 0 0 1.2847 3.6814 5.2155 C 0 0 0 0 0 0 2.4721 3.7154 5.5272 O 0 0 0 0 0 0 0.3691 4.5796 5.6191 N 0 0 0 0 0 0 0.5218 5.7150 6.4585 C 0 0 0 0 0 0 -0.4717 6.7162 6.3785 C 0 0 0 0 0 0 -0.3947 7.8641 7.1922 C 0 0 0 0 0 0 0.6720 8.0069 8.0977 C 0 0 0 0 0 0 1.6625 7.0124 8.1987 C 0 0 0 0 0 0 1.5859 5.8657 7.3829 C 0 0 0 0 0 0 0.7581 9.4771 9.1161 S 0 0 0 0 0 0 -0.5831 9.8073 9.6145 O 0 0 0 0 0 0 1.9064 9.3613 10.0239 O 0 0 0 0 0 0 1.1690 10.6807 7.9906 N 0 0 0 0 0 0 -5.5056 -0.9404 1.6585 H 0 0 0 0 0 0 -4.9420 -2.5991 1.8059 H 0 0 0 0 0 0 -4.0512 -1.3019 2.5853 H 0 0 0 0 0 0 -4.3939 -2.8587 -3.1767 H 0 0 0 0 0 0 -2.8780 -2.2487 -3.6855 H 0 0 0 0 0 0 -3.5564 2.3809 2.6846 H 0 0 0 0 0 0 -4.1688 1.2212 1.5346 H 0 0 0 0 0 0 -3.0493 2.4699 -0.3731 H 0 0 0 0 0 0 -3.1200 4.8745 -0.0633 H 0 0 0 0 0 0 -3.3579 4.6553 1.7564 H 0 0 0 0 0 0 0.9033 1.6154 4.8252 H 0 0 0 0 0 0 1.4458 2.5236 3.4270 H 0 0 0 0 0 0 -0.5423 4.4380 5.2073 H 0 0 0 0 0 0 -1.2971 6.6178 5.6884 H 0 0 0 0 0 0 -1.1458 8.6387 7.1338 H 0 0 0 0 0 0 2.4735 7.1284 8.9029 H 0 0 0 0 0 0 2.3511 5.1108 7.4898 H 0 0 0 0 0 0 1.0120 11.5860 8.4278 H 0 0 0 0 0 0 2.1495 10.5702 7.7427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 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 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03991046 > -49.5699 > 9.34172e-05 > 1 $$$$ ZINC03991221 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 6.8730 6.0444 0.4339 C 0 0 0 0 0 0 5.8412 6.2061 1.3731 C 0 0 0 0 0 0 4.9914 5.1273 1.6749 C 0 0 0 0 0 0 5.1614 3.8723 1.0462 C 0 0 0 0 0 0 6.2260 3.6940 0.1110 C 0 0 0 0 0 0 7.0595 4.7983 -0.1922 C 0 0 0 0 0 0 6.4911 2.3771 -0.5818 C 0 0 0 0 0 0 5.5952 1.6095 -0.9230 O 0 0 0 0 0 0 7.7684 2.0507 -0.7498 N 0 0 0 0 0 0 4.3219 2.8617 1.3496 N 0 0 0 0 0 0 3.4635 2.7151 2.5092 C 0 0 0 0 0 0 2.8253 1.3629 2.5248 C 0 0 0 0 0 0 1.5445 0.9544 2.2538 C 0 0 0 0 0 0 1.4818 -0.4355 2.4074 N 0 0 0 0 0 0 2.6443 -0.8795 2.7596 N 0 0 0 0 0 0 3.4818 0.1822 2.8509 N 0 0 0 0 0 0 4.8318 -0.0217 3.2304 C 0 0 0 0 0 0 5.2277 -0.8802 4.3032 C 0 0 0 0 0 0 6.5285 -0.8923 4.4215 N 0 0 0 0 0 0 6.9837 -0.0291 3.4124 O 0 0 0 0 0 0 5.9047 0.4991 2.6849 N 0 0 0 0 0 0 4.4164 -1.6273 5.1710 N 0 0 0 0 0 0 0.3762 1.8010 1.8623 C 0 0 0 0 0 0 0.3394 3.0224 2.0093 O 0 0 0 0 0 0 -0.6122 1.0813 1.3168 N 0 0 0 0 0 0 -1.7820 1.5788 0.8371 N 0 0 0 0 0 0 -2.6195 0.7919 0.2515 C 0 0 0 0 0 0 -2.3959 -0.6283 -0.0857 C 0 0 0 0 0 0 -3.4176 -1.5640 0.1823 C 0 0 0 0 0 0 -3.2382 -2.9253 -0.1323 C 0 0 0 0 0 0 -2.0398 -3.3606 -0.7270 C 0 0 0 0 0 0 -1.0204 -2.4325 -1.0147 C 0 0 0 0 0 0 -1.2011 -1.0714 -0.7007 C 0 0 0 0 0 0 -1.8793 -4.6803 -1.0246 O 0 0 0 0 0 0 7.5172 6.8773 0.1904 H 0 0 0 0 0 0 5.6904 7.1607 1.8552 H 0 0 0 0 0 0 4.1944 5.2850 2.3859 H 0 0 0 0 0 0 7.8485 4.6999 -0.9227 H 0 0 0 0 0 0 8.4863 2.6521 -0.3832 H 0 0 0 0 0 0 7.9762 1.1590 -1.1673 H 0 0 0 0 0 0 4.3881 2.0606 0.7265 H 0 0 0 0 0 0 2.7086 3.5011 2.5002 H 0 0 0 0 0 0 4.0534 2.8618 3.4151 H 0 0 0 0 0 0 3.4087 -1.6122 5.1040 H 0 0 0 0 0 0 4.8290 -2.1781 5.9084 H 0 0 0 0 0 0 -0.4770 0.0808 1.2627 H 0 0 0 0 0 0 -3.5919 1.2076 -0.0152 H 0 0 0 0 0 0 -4.3429 -1.2453 0.6407 H 0 0 0 0 0 0 -4.0215 -3.6377 0.0832 H 0 0 0 0 0 0 -0.0987 -2.7494 -1.4804 H 0 0 0 0 0 0 -0.4194 -0.3662 -0.9465 H 0 0 0 0 0 0 -1.0461 -4.8875 -1.4189 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 34 52 1 0 0 0 M END > ZINC03991221 > 27.557 > 0.000132595 > 1 $$$$ ZINC03991237 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.6357 4.9679 3.4994 C 0 0 0 0 0 0 -5.0276 5.1542 2.2469 C 0 0 0 0 0 0 -3.7150 4.6993 2.0294 C 0 0 0 0 0 0 -2.9943 4.0514 3.0581 C 0 0 0 0 0 0 -3.6186 3.8279 4.3226 C 0 0 0 0 0 0 -4.9339 4.3115 4.5274 C 0 0 0 0 0 0 -2.9304 3.0965 5.4520 C 0 0 0 0 0 0 -1.7194 3.1645 5.6516 O 0 0 0 0 0 0 -3.6965 2.2903 6.1789 N 0 0 0 0 0 0 -1.7308 3.6456 2.8224 N 0 0 0 0 0 0 -1.1102 3.3309 1.5472 C 0 0 0 0 0 0 0.1301 2.5131 1.7378 C 0 0 0 0 0 0 1.4125 2.6682 1.2771 C 0 0 0 0 0 0 2.1938 1.6196 1.7788 N 0 0 0 0 0 0 1.4508 0.8340 2.4898 N 0 0 0 0 0 0 0.1940 1.3397 2.4799 N 0 0 0 0 0 0 -0.8413 0.6624 3.1680 C 0 0 0 0 0 0 -0.7201 0.1916 4.5112 C 0 0 0 0 0 0 -1.8240 -0.3976 4.8883 N 0 0 0 0 0 0 -2.6730 -0.3037 3.7733 O 0 0 0 0 0 0 -2.0332 0.3589 2.7120 N 0 0 0 0 0 0 0.3713 0.3159 5.3836 N 0 0 0 0 0 0 1.9461 3.7450 0.3883 C 0 0 0 0 0 0 1.2412 4.5894 -0.1635 O 0 0 0 0 0 0 3.2777 3.6832 0.2631 N 0 0 0 0 0 0 4.0411 4.5058 -0.5038 N 0 0 0 0 0 0 5.3113 4.3027 -0.5912 C 0 0 0 0 0 0 6.0565 3.1730 0.0033 C 0 0 0 0 0 0 5.6358 1.8436 -0.2339 C 0 0 0 0 0 0 6.3487 0.7581 0.3073 C 0 0 0 0 0 0 7.4982 0.9889 1.0834 C 0 0 0 0 0 0 7.9338 2.3065 1.3162 C 0 0 0 0 0 0 7.2208 3.3979 0.7825 C 0 0 0 0 0 0 7.6806 4.6560 1.0564 O 0 0 0 0 0 0 5.8152 -0.8543 0.0129 Cl 0 0 0 0 0 0 -6.6394 5.3299 3.6714 H 0 0 0 0 0 0 -5.5609 5.6570 1.4536 H 0 0 0 0 0 0 -3.2616 4.8726 1.0646 H 0 0 0 0 0 0 -5.4169 4.1876 5.4853 H 0 0 0 0 0 0 -4.6639 2.1702 5.9301 H 0 0 0 0 0 0 -3.2590 1.7333 6.8939 H 0 0 0 0 0 0 -1.1752 3.4986 3.6600 H 0 0 0 0 0 0 -0.8887 4.2650 1.0313 H 0 0 0 0 0 0 -1.8175 2.7853 0.9205 H 0 0 0 0 0 0 1.0644 1.0193 5.1732 H 0 0 0 0 0 0 0.1916 0.1683 6.3641 H 0 0 0 0 0 0 3.7436 2.9410 0.7679 H 0 0 0 0 0 0 5.8987 5.0340 -1.1476 H 0 0 0 0 0 0 4.7659 1.6459 -0.8443 H 0 0 0 0 0 0 8.0466 0.1553 1.4975 H 0 0 0 0 0 0 8.8179 2.4815 1.9123 H 0 0 0 0 0 0 7.0894 5.3550 0.8184 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 35 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 34 52 1 0 0 0 M END > ZINC03991237 > 26.0692 > 9.78167e-05 > 1 $$$$ ZINC03991245 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.7069 -0.5964 1.4819 C 0 0 0 0 0 0 2.0804 -1.5696 0.5432 C 0 0 0 0 0 0 1.0893 -2.2356 -0.1996 C 0 0 0 0 0 0 -0.2882 -1.9488 -0.0334 C 0 0 0 0 0 0 -0.6652 -0.9312 0.8998 C 0 0 0 0 0 0 0.3469 -0.2882 1.6582 C 0 0 0 0 0 0 -2.0666 -0.4976 1.1401 C 0 0 0 0 0 0 -2.4923 0.7232 1.1189 N 0 0 0 0 0 0 -1.6594 1.7008 0.6775 N 0 0 0 0 0 0 -1.9172 3.0137 0.6884 C 0 0 0 0 0 0 -2.9561 3.5167 1.1212 O 0 0 0 0 0 0 -0.8049 3.8253 0.1065 C 0 0 0 0 0 0 -0.8649 5.1189 -0.3465 C 0 0 0 0 0 0 0.4430 5.3843 -0.7339 N 0 0 0 0 0 0 1.2391 4.3052 -0.5464 N 0 0 0 0 0 0 0.5084 3.3648 -0.0431 N 0 0 0 0 0 0 0.9958 6.5740 -1.2618 C 0 0 0 0 0 0 1.7814 6.6112 -2.4535 C 0 0 0 0 0 0 2.1622 7.8354 -2.7096 N 0 0 0 0 0 0 1.6143 8.6008 -1.6668 O 0 0 0 0 0 0 0.8952 7.7879 -0.7740 N 0 0 0 0 0 0 2.1283 5.5478 -3.2997 N 0 0 0 0 0 0 -2.0023 6.0903 -0.4329 C 0 0 0 0 0 0 -2.0590 6.7406 -1.7320 N 0 0 0 0 0 0 -2.7029 7.8752 -2.0724 C 0 0 0 0 0 0 -3.7511 8.3497 -1.2511 C 0 0 0 0 0 0 -4.4530 9.5219 -1.5835 C 0 0 0 0 0 0 -4.1156 10.2360 -2.7452 C 0 0 0 0 0 0 -3.0658 9.7817 -3.5648 C 0 0 0 0 0 0 -2.3359 8.6131 -3.2382 C 0 0 0 0 0 0 -1.1995 8.1951 -4.1408 C 0 0 0 0 0 0 -0.9366 7.0205 -4.3845 O 0 0 0 0 0 0 -0.4316 9.1757 -4.6033 N 0 0 0 0 0 0 -1.2689 -2.7428 -0.8730 C 0 0 0 0 0 0 -2.4737 -2.8112 -0.5491 O 0 0 0 0 0 0 2.4591 -0.0854 2.0638 H 0 0 0 0 0 0 3.1209 -1.8159 0.3929 H 0 0 0 0 0 0 1.3821 -2.9933 -0.9133 H 0 0 0 0 0 0 0.0752 0.4615 2.3876 H 0 0 0 0 0 0 -2.7933 -1.2804 1.3608 H 0 0 0 0 0 0 -0.7736 1.3912 0.2982 H 0 0 0 0 0 0 1.6115 4.6834 -3.2078 H 0 0 0 0 0 0 2.4212 5.7748 -4.2362 H 0 0 0 0 0 0 -2.9540 5.5864 -0.2618 H 0 0 0 0 0 0 -1.8983 6.8423 0.3506 H 0 0 0 0 0 0 -1.6173 6.2550 -2.5076 H 0 0 0 0 0 0 -4.0429 7.8080 -0.3634 H 0 0 0 0 0 0 -5.2586 9.8628 -0.9500 H 0 0 0 0 0 0 -4.6641 11.1289 -3.0087 H 0 0 0 0 0 0 -2.8287 10.3372 -4.4599 H 0 0 0 0 0 0 -0.6005 10.1192 -4.2997 H 0 0 0 0 0 0 0.3807 8.9235 -5.1413 H 0 0 0 0 0 0 -0.8274 -3.3521 -1.8733 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 34 35 2 0 0 0 34 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC03991245 > 31.3777 > 9.67221e-05 > 1 $$$$ ZINC03991252 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 8.6094 5.3877 4.7513 C 0 0 0 0 0 0 8.4439 4.8539 3.4625 C 0 0 0 0 0 0 7.1575 4.7546 2.9038 C 0 0 0 0 0 0 6.0208 5.1884 3.6231 C 0 0 0 0 0 0 6.1853 5.7634 4.9197 C 0 0 0 0 0 0 7.4873 5.8362 5.4723 C 0 0 0 0 0 0 5.0241 6.2958 5.7274 C 0 0 0 0 0 0 3.9017 5.7956 5.6935 O 0 0 0 0 0 0 5.2552 7.4046 6.4219 N 0 0 0 0 0 0 4.7997 5.0606 3.0667 N 0 0 0 0 0 0 4.4575 4.9436 1.6595 C 0 0 0 0 0 0 3.0094 5.2477 1.4268 C 0 0 0 0 0 0 2.0253 4.5667 0.7569 C 0 0 0 0 0 0 0.8316 5.2920 0.8652 N 0 0 0 0 0 0 1.0483 6.3746 1.5403 N 0 0 0 0 0 0 2.3576 6.3853 1.8874 N 0 0 0 0 0 0 2.8804 7.4776 2.6196 C 0 0 0 0 0 0 2.2713 7.9964 3.8025 C 0 0 0 0 0 0 2.9610 9.0056 4.2645 N 0 0 0 0 0 0 4.0349 9.1387 3.3687 O 0 0 0 0 0 0 3.9576 8.1751 2.3487 N 0 0 0 0 0 0 1.1170 7.5432 4.4582 N 0 0 0 0 0 0 2.1487 3.2752 0.0141 C 0 0 0 0 0 0 3.2266 2.7457 -0.2555 O 0 0 0 0 0 0 0.9566 2.7664 -0.3203 N 0 0 0 0 0 0 0.7503 1.6234 -1.0240 N 0 0 0 0 0 0 -0.4475 1.2916 -1.3741 C 0 0 0 0 0 0 -1.6758 2.1080 -1.2206 C 0 0 0 0 0 0 -1.6744 3.4875 -1.5406 C 0 0 0 0 0 0 -2.8393 4.2648 -1.3995 C 0 0 0 0 0 0 -4.0298 3.6650 -0.9509 C 0 0 0 0 0 0 -4.0531 2.2897 -0.6532 C 0 0 0 0 0 0 -2.8873 1.5068 -0.7908 C 0 0 0 0 0 0 -2.9503 0.1715 -0.4956 O 0 0 0 0 0 0 -5.1668 4.4039 -0.8081 O 0 0 0 0 0 0 9.5966 5.4511 5.1867 H 0 0 0 0 0 0 9.3011 4.5078 2.9037 H 0 0 0 0 0 0 7.0545 4.3215 1.9198 H 0 0 0 0 0 0 7.6363 6.2336 6.4652 H 0 0 0 0 0 0 6.1526 7.8540 6.3514 H 0 0 0 0 0 0 4.4871 7.8266 6.9166 H 0 0 0 0 0 0 4.0338 5.0618 3.7339 H 0 0 0 0 0 0 4.7034 3.9347 1.3282 H 0 0 0 0 0 0 5.0748 5.6269 1.0741 H 0 0 0 0 0 0 0.8139 6.5998 4.2635 H 0 0 0 0 0 0 0.9980 7.8389 5.4143 H 0 0 0 0 0 0 0.1392 3.2906 -0.0398 H 0 0 0 0 0 0 -0.5797 0.3053 -1.8205 H 0 0 0 0 0 0 -0.7758 3.9602 -1.9109 H 0 0 0 0 0 0 -2.8060 5.3166 -1.6445 H 0 0 0 0 0 0 -4.9782 1.8442 -0.3185 H 0 0 0 0 0 0 -3.7988 -0.1169 -0.1949 H 0 0 0 0 0 0 -5.0638 5.3196 -1.0192 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 34 52 1 0 0 0 35 53 1 0 0 0 M END > ZINC03991252 > 34.1317 > 0.000107418 > 1 $$$$ ZINC03991314 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -8.7098 11.5974 1.2640 C 0 0 0 0 0 0 -7.7807 11.5760 0.2106 C 0 0 0 0 0 0 -7.0133 10.4216 -0.0252 C 0 0 0 0 0 0 -7.1652 9.2740 0.7857 C 0 0 0 0 0 0 -8.1323 9.2768 1.8363 C 0 0 0 0 0 0 -8.8806 10.4564 2.0696 C 0 0 0 0 0 0 -8.3875 8.0709 2.7109 C 0 0 0 0 0 0 -7.5030 7.2801 3.0328 O 0 0 0 0 0 0 -9.6535 7.8516 3.0491 N 0 0 0 0 0 0 -6.3995 8.1910 0.5456 N 0 0 0 0 0 0 -5.7353 7.8127 -0.6898 C 0 0 0 0 0 0 -5.3564 6.3636 -0.6777 C 0 0 0 0 0 0 -4.1716 5.7222 -0.9341 C 0 0 0 0 0 0 -4.3645 4.3462 -0.7553 N 0 0 0 0 0 0 -5.5976 4.1254 -0.4303 N 0 0 0 0 0 0 -6.2291 5.3230 -0.3834 N 0 0 0 0 0 0 -7.6086 5.3776 -0.0716 C 0 0 0 0 0 0 -8.1925 4.7009 1.0424 C 0 0 0 0 0 0 -9.4801 4.9206 1.0844 N 0 0 0 0 0 0 -9.7318 5.7555 -0.0168 O 0 0 0 0 0 0 -8.5469 6.0214 -0.7239 N 0 0 0 0 0 0 -7.5574 3.9132 2.0139 N 0 0 0 0 0 0 -2.8690 6.3312 -1.3430 C 0 0 0 0 0 0 -2.7401 7.5108 -1.6693 O 0 0 0 0 0 0 -1.8637 5.4476 -1.3115 N 0 0 0 0 0 0 -0.5744 5.7012 -1.6567 N 0 0 0 0 0 0 0.2913 4.7453 -1.6566 C 0 0 0 0 0 0 0.0171 3.3133 -1.4204 C 0 0 0 0 0 0 -1.0642 2.6453 -2.0397 C 0 0 0 0 0 0 -1.2916 1.2790 -1.7924 C 0 0 0 0 0 0 -0.4322 0.5665 -0.9345 C 0 0 0 0 0 0 0.6667 1.2108 -0.3205 C 0 0 0 0 0 0 0.8824 2.5854 -0.5765 C 0 0 0 0 0 0 1.5742 0.4627 0.5729 N 0 3 0 0 0 0 1.3424 -0.7255 0.7706 O 0 0 0 0 0 0 2.5177 1.0655 1.0742 O 0 5 0 0 0 0 -9.2896 12.4894 1.4545 H 0 0 0 0 0 0 -7.6448 12.4485 -0.4115 H 0 0 0 0 0 0 -6.2910 10.4372 -0.8278 H 0 0 0 0 0 0 -9.5931 10.4983 2.8800 H 0 0 0 0 0 0 -10.3735 8.4540 2.6871 H 0 0 0 0 0 0 -9.8705 7.0203 3.5732 H 0 0 0 0 0 0 -6.3129 7.5572 1.3346 H 0 0 0 0 0 0 -4.8576 8.4462 -0.8173 H 0 0 0 0 0 0 -6.3942 8.0131 -1.5362 H 0 0 0 0 0 0 -6.5614 4.0313 2.1301 H 0 0 0 0 0 0 -8.0694 3.7483 2.8662 H 0 0 0 0 0 0 -2.0934 4.5053 -1.0259 H 0 0 0 0 0 0 1.3321 5.0175 -1.8366 H 0 0 0 0 0 0 -1.7208 3.1739 -2.7178 H 0 0 0 0 0 0 -2.1236 0.7757 -2.2651 H 0 0 0 0 0 0 -0.6152 -0.4833 -0.7519 H 0 0 0 0 0 0 1.7183 3.0876 -0.1092 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 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 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 53 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC03991314 > 33.0697 > 0.000104513 > 1 $$$$ ZINC03992771 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.2064 7.9565 2.7953 C 0 0 0 0 0 0 4.0270 6.6118 2.1094 C 0 0 0 0 0 0 3.1582 5.6653 2.7009 C 0 0 0 0 0 0 2.9557 4.4057 2.1049 C 0 0 0 0 0 0 3.6244 4.0996 0.9039 C 0 0 0 0 0 0 4.4963 5.0229 0.2968 C 0 0 0 0 0 0 4.6976 6.2816 0.8985 C 0 0 0 0 0 0 5.8468 7.4093 0.0827 S 0 0 0 0 0 0 6.3174 6.7960 -1.1680 O 0 0 0 0 0 0 5.2792 8.7643 0.0846 O 0 0 0 0 0 0 7.1839 7.4307 1.1468 N 0 0 2 0 0 0 7.9840 6.2215 1.2857 C 0 0 0 0 0 0 8.6800 6.2786 2.6461 C 0 0 0 0 0 0 7.6841 6.4817 3.6357 O 0 0 0 0 0 0 3.4261 2.7788 0.2846 C 0 0 0 0 0 0 2.1005 2.2266 -0.1003 C 0 0 0 0 0 0 0.9508 3.0512 -0.1262 C 0 0 0 0 0 0 -0.2781 2.5510 -0.5928 C 0 0 0 0 0 0 -0.3591 1.2322 -1.0704 C 0 0 0 0 0 0 0.7814 0.4081 -1.0591 C 0 0 0 0 0 0 2.0123 0.8744 -0.5334 C 0 0 0 0 0 0 3.2847 0.0485 -0.4837 C 0 0 0 0 0 0 3.3922 -1.2454 -0.4765 N 0 0 0 0 0 0 2.3020 -2.0996 -0.3126 C 0 0 0 0 0 0 2.0080 -3.0389 -1.3166 C 0 0 0 0 0 0 0.9158 -3.9137 -1.1743 C 0 0 0 0 0 0 0.1005 -3.8787 -0.0140 C 0 0 0 0 0 0 0.4180 -2.9526 1.0153 C 0 0 0 0 0 0 1.5175 -2.0791 0.8594 C 0 0 0 0 0 0 -0.4086 -2.8509 2.2652 C 0 0 0 0 0 0 -1.6329 -2.7967 2.2578 O 0 0 0 0 0 0 0.2771 -2.8241 3.4023 N 0 0 0 0 0 0 -0.9674 -4.7339 0.1710 O 0 0 0 0 0 0 -1.4013 -5.5305 -0.9209 C 0 0 0 0 0 0 4.4309 0.8363 -0.4407 N 0 0 0 0 0 0 5.3039 0.3453 -0.5683 H 0 0 0 0 0 0 4.4988 2.0876 0.0560 N 0 0 0 0 0 0 5.2591 8.1757 2.9678 H 0 0 0 0 0 0 3.7797 8.7554 2.1879 H 0 0 0 0 0 0 3.7076 7.9787 3.7643 H 0 0 0 0 0 0 2.6426 5.8997 3.6213 H 0 0 0 0 0 0 2.2969 3.6852 2.5697 H 0 0 0 0 0 0 5.0108 4.7721 -0.6200 H 0 0 0 0 0 0 6.8916 7.7432 2.0735 H 0 0 0 0 0 0 7.3435 5.3403 1.2263 H 0 0 0 0 0 0 8.6992 6.1588 0.4643 H 0 0 0 0 0 0 9.2185 5.3495 2.8399 H 0 0 0 0 0 0 9.4072 7.0921 2.6776 H 0 0 0 0 0 0 8.0985 6.4671 4.4871 H 0 0 0 0 0 0 1.0028 4.0839 0.1853 H 0 0 0 0 0 0 -1.1513 3.1873 -0.6121 H 0 0 0 0 0 0 -1.2942 0.8513 -1.4560 H 0 0 0 0 0 0 0.6863 -0.5861 -1.4649 H 0 0 0 0 0 0 2.6165 -3.0836 -2.2081 H 0 0 0 0 0 0 0.7297 -4.6121 -1.9748 H 0 0 0 0 0 0 1.7446 -1.3621 1.6349 H 0 0 0 0 0 0 1.2787 -2.9135 3.3766 H 0 0 0 0 0 0 -0.2417 -2.7761 4.2627 H 0 0 0 0 0 0 -1.6367 -4.9197 -1.7936 H 0 0 0 0 0 0 -0.6537 -6.2774 -1.1902 H 0 0 0 0 0 0 -2.3093 -6.0621 -0.6369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 49 1 0 0 0 15 37 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 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 33 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 M END > ZINC03992771 > 7.03725 > 8.83838e-05 > 1 > 11_S_8_12_44 $$$$ ZINC03992915 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.1631 -1.0062 -0.2211 C 0 0 0 0 0 0 1.7168 0.3003 -0.2481 O 0 0 0 0 0 0 0.8514 1.3719 -0.2911 C 0 0 0 0 0 0 -0.5579 1.2553 -0.3788 C 0 0 0 0 0 0 -1.3643 2.4085 -0.4191 C 0 0 0 0 0 0 -0.7753 3.6853 -0.3759 C 0 0 0 0 0 0 0.6260 3.8201 -0.2941 C 0 0 0 0 0 0 1.4249 2.6585 -0.2487 C 0 0 0 0 0 0 1.2400 5.1434 -0.2631 C 0 0 0 0 0 0 1.9752 5.8134 0.6816 C 0 0 0 0 0 0 2.2859 7.0792 0.1716 N 0 0 0 0 0 0 1.7959 7.1983 -1.0187 N 0 0 0 0 0 0 1.1478 6.0461 -1.3151 N 0 0 0 0 0 0 0.5179 5.8967 -2.5746 C 0 0 0 0 0 0 -0.2222 6.9350 -3.2221 C 0 0 0 0 0 0 -0.6889 6.5134 -4.3672 N 0 0 0 0 0 0 -0.2450 5.1850 -4.4645 O 0 0 0 0 0 0 0.5051 4.8260 -3.3325 N 0 0 0 0 0 0 -0.4869 8.2369 -2.7708 N 0 0 0 0 0 0 2.3842 5.3508 2.0442 C 0 0 0 0 0 0 2.2479 4.1956 2.4466 O 0 0 0 0 0 0 2.8852 6.3479 2.7845 N 0 0 0 0 0 0 3.3118 6.2554 4.0715 N 0 0 0 0 0 0 3.6398 7.3335 4.7002 C 0 0 0 0 0 0 3.4625 8.7113 4.2004 C 0 0 0 0 0 0 4.5368 9.6214 4.2774 C 0 0 0 0 0 0 4.3953 10.9373 3.7923 C 0 0 0 0 0 0 3.1679 11.3654 3.2298 C 0 0 0 0 0 0 2.0908 10.4614 3.1804 C 0 0 0 0 0 0 2.2302 9.1472 3.6636 C 0 0 0 0 0 0 2.9400 12.6226 2.7231 O 0 0 0 0 0 0 4.0406 13.5282 2.6363 C 0 0 0 0 0 0 3.6566 14.8344 1.9313 C 0 0 0 0 0 0 2.6227 14.8524 1.2259 O 0 0 0 0 0 0 0.5994 -1.2183 -1.1304 H 0 0 0 0 0 0 1.9694 -1.7365 -0.1552 H 0 0 0 0 0 0 0.5181 -1.1478 0.6472 H 0 0 0 0 0 0 -1.0446 0.2933 -0.4153 H 0 0 0 0 0 0 -2.4382 2.3134 -0.4829 H 0 0 0 0 0 0 -1.4044 4.5632 -0.4044 H 0 0 0 0 0 0 2.4986 2.7512 -0.1749 H 0 0 0 0 0 0 -0.0039 8.6207 -1.9696 H 0 0 0 0 0 0 -0.9130 8.9030 -3.3975 H 0 0 0 0 0 0 2.9413 7.2602 2.3478 H 0 0 0 0 0 0 4.0942 7.2251 5.6855 H 0 0 0 0 0 0 5.4842 9.3133 4.6951 H 0 0 0 0 0 0 5.2413 11.6046 3.8582 H 0 0 0 0 0 0 1.1510 10.7914 2.7615 H 0 0 0 0 0 0 1.3826 8.4787 3.6209 H 0 0 0 0 0 0 4.4041 13.7720 3.6352 H 0 0 0 0 0 0 4.8595 13.0808 2.0724 H 0 0 0 0 0 0 4.4327 15.8017 2.0973 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 13 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 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC03992915 > 56.7021 > 7.03429e-05 > 1 $$$$ ZINC03992930 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.2314 1.3926 -0.5343 C 0 0 0 0 0 0 -0.4057 1.6106 0.8424 C 0 0 0 0 0 0 -0.6270 3.0853 1.1327 C 0 0 0 0 0 0 -0.2092 3.7668 2.2223 C 0 0 0 0 0 0 0.4992 3.1418 3.3490 C 0 0 0 0 0 0 -0.1207 2.1337 4.1181 C 0 0 0 0 0 0 0.5527 1.5510 5.2095 C 0 0 0 0 0 0 1.8524 1.9801 5.5427 C 0 0 0 0 0 0 2.4736 2.9906 4.7860 C 0 0 0 0 0 0 1.7982 3.5713 3.6951 C 0 0 0 0 0 0 2.5157 1.4256 6.5962 O 0 0 0 0 0 0 -0.4388 5.1185 2.4233 N 0 0 0 0 0 0 -1.1259 5.9281 1.5196 N 0 0 0 0 0 0 -1.4370 7.1943 1.8119 C 0 0 0 0 0 0 -1.1401 7.7144 2.8882 O 0 0 0 0 0 0 -2.1742 7.8986 0.7178 C 0 0 0 0 0 0 -2.7150 9.1580 0.7516 C 0 0 0 0 0 0 -3.2895 9.3025 -0.5063 N 0 0 0 0 0 0 -3.0971 8.1876 -1.2536 N 0 0 0 0 0 0 -2.4245 7.3437 -0.5411 N 0 0 0 0 0 0 -4.0208 10.3962 -1.0378 C 0 0 0 0 0 0 -3.9913 10.7929 -2.4133 C 0 0 0 0 0 0 -4.7679 11.8251 -2.6057 N 0 0 0 0 0 0 -5.3065 12.1054 -1.3403 O 0 0 0 0 0 0 -4.8221 11.2007 -0.3814 N 0 0 0 0 0 0 -3.2566 10.2415 -3.4745 N 0 0 0 0 0 0 -2.7418 10.1944 1.8350 C 0 0 0 0 0 0 -4.1644 9.8802 2.9169 S 0 0 0 0 0 0 -3.9254 11.1831 4.0820 C 0 0 0 0 0 0 -3.0301 12.1710 3.9578 N 0 0 0 0 0 0 -3.1844 12.9626 5.0774 N 0 0 0 0 0 0 -4.1597 12.3760 5.7685 C 0 0 0 0 0 0 -4.6638 11.2676 5.2051 N 0 0 0 0 0 0 -5.7198 10.3978 5.6835 C 0 0 0 0 0 0 0.3776 0.3300 -0.7305 H 0 0 0 0 0 0 1.2063 1.8774 -0.5968 H 0 0 0 0 0 0 -0.3952 1.7934 -1.3316 H 0 0 0 0 0 0 -1.3698 1.1035 0.8873 H 0 0 0 0 0 0 0.2260 1.1499 1.6013 H 0 0 0 0 0 0 -1.1756 3.6017 0.3600 H 0 0 0 0 0 0 -1.1192 1.8068 3.8673 H 0 0 0 0 0 0 0.0610 0.7790 5.7822 H 0 0 0 0 0 0 3.4699 3.3206 5.0421 H 0 0 0 0 0 0 2.2831 4.3443 3.1170 H 0 0 0 0 0 0 2.0262 0.7531 7.0431 H 0 0 0 0 0 0 -0.1809 5.5614 3.3002 H 0 0 0 0 0 0 -1.3723 5.5309 0.6243 H 0 0 0 0 0 0 -2.6479 9.4457 -3.3492 H 0 0 0 0 0 0 -3.3271 10.6357 -4.4005 H 0 0 0 0 0 0 -1.8244 10.1626 2.4235 H 0 0 0 0 0 0 -2.8035 11.2002 1.4193 H 0 0 0 0 0 0 -4.5138 12.7687 6.7107 H 0 0 0 0 0 0 -5.3303 9.3877 5.8144 H 0 0 0 0 0 0 -6.1043 10.7587 6.6376 H 0 0 0 0 0 0 -6.5322 10.3747 4.9565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 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 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M END > ZINC03992930 > 10.6661 > 0.000119219 > 1 $$$$ ZINC03992939 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.9060 -0.6911 -1.0351 C 0 0 0 0 0 0 4.1339 0.7082 -0.9717 O 0 0 0 0 0 0 3.1036 1.5510 -1.3274 C 0 0 0 0 0 0 1.8730 1.1164 -1.8784 C 0 0 0 0 0 0 0.8766 2.0521 -2.2154 C 0 0 0 0 0 0 1.0981 3.4262 -2.0099 C 0 0 0 0 0 0 2.3195 3.8765 -1.4675 C 0 0 0 0 0 0 3.3096 2.9308 -1.1287 C 0 0 0 0 0 0 2.5586 5.3011 -1.2618 C 0 0 0 0 0 0 2.7755 6.0621 -0.1412 C 0 0 0 0 0 0 2.9324 7.3944 -0.5454 N 0 0 0 0 0 0 2.8422 7.4672 -1.8336 N 0 0 0 0 0 0 2.6095 6.2174 -2.3027 N 0 0 0 0 0 0 2.4748 6.0006 -3.6949 C 0 0 0 0 0 0 1.7279 6.8588 -4.5598 C 0 0 0 0 0 0 1.7765 6.4203 -5.7892 N 0 0 0 0 0 0 2.5650 5.2605 -5.7204 O 0 0 0 0 0 0 2.9867 5.0217 -4.4018 N 0 0 0 0 0 0 0.9978 8.0119 -4.2325 N 0 0 0 0 0 0 2.8114 5.6112 1.2851 C 0 0 0 0 0 0 2.4611 4.4883 1.6473 O 0 0 0 0 0 0 3.2578 6.5653 2.1120 N 0 0 0 0 0 0 3.3920 6.4526 3.4584 N 0 0 0 0 0 0 3.6902 7.4976 4.1588 C 0 0 0 0 0 0 3.7182 8.9017 3.6801 C 0 0 0 0 0 0 2.6973 9.3982 2.8330 C 0 0 0 0 0 0 2.7200 10.7285 2.3771 C 0 0 0 0 0 0 3.7610 11.5836 2.7760 C 0 0 0 0 0 0 4.7658 11.1115 3.6404 C 0 0 0 0 0 0 4.7494 9.7741 4.1126 C 0 0 0 0 0 0 5.7067 9.2727 4.9679 O 0 0 0 0 0 0 6.5669 10.1929 5.6412 C 0 0 0 0 0 0 7.3407 9.5181 6.7775 C 0 0 0 0 0 0 6.8260 8.5205 7.3304 O 0 0 0 0 0 0 4.7870 -1.2152 -0.6651 H 0 0 0 0 0 0 3.0607 -0.9861 -0.4118 H 0 0 0 0 0 0 3.7331 -1.0196 -2.0606 H 0 0 0 0 0 0 1.6693 0.0712 -2.0505 H 0 0 0 0 0 0 -0.0613 1.7140 -2.6301 H 0 0 0 0 0 0 0.3238 4.1344 -2.2657 H 0 0 0 0 0 0 4.2448 3.2635 -0.7022 H 0 0 0 0 0 0 1.0249 8.4068 -3.3031 H 0 0 0 0 0 0 0.5762 8.5665 -4.9616 H 0 0 0 0 0 0 3.5175 7.4548 1.7079 H 0 0 0 0 0 0 3.9553 7.3409 5.2062 H 0 0 0 0 0 0 1.8782 8.7588 2.5379 H 0 0 0 0 0 0 1.9376 11.0921 1.7272 H 0 0 0 0 0 0 3.7877 12.6062 2.4294 H 0 0 0 0 0 0 5.5486 11.7954 3.9311 H 0 0 0 0 0 0 7.2808 10.6200 4.9362 H 0 0 0 0 0 0 5.9928 11.0066 6.0854 H 0 0 0 0 0 0 8.4305 10.0426 7.0978 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 13 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 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 M CHG 1 52 -1 M END > ZINC03992939 > 64.0923 > 8.269e-05 > 1 $$$$ ZINC03992940 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.9157 11.7654 0.3124 C 0 0 0 0 0 0 -3.7728 10.7675 0.5062 C 0 0 0 0 0 0 -3.9969 9.6606 -0.3536 O 0 0 0 0 0 0 -3.0920 8.6213 -0.3295 C 0 0 0 0 0 0 -3.3617 7.5198 -1.1644 C 0 0 0 0 0 0 -2.4899 6.4152 -1.2069 C 0 0 0 0 0 0 -1.3253 6.3913 -0.4137 C 0 0 0 0 0 0 -1.0555 7.4884 0.4312 C 0 0 0 0 0 0 -1.9255 8.5951 0.4738 C 0 0 0 0 0 0 -0.4149 5.2508 -0.4686 C 0 0 0 0 0 0 -0.5768 3.9091 -0.2271 C 0 0 0 0 0 0 0.6597 3.2813 -0.4221 N 0 0 0 0 0 0 1.5357 4.1571 -0.7901 N 0 0 0 0 0 0 0.9224 5.3644 -0.8252 N 0 0 0 0 0 0 1.6553 6.5112 -1.2139 C 0 0 0 0 0 0 2.9854 6.7868 -0.7695 C 0 0 0 0 0 0 3.4146 7.9079 -1.2844 N 0 0 0 0 0 0 2.3477 8.3661 -2.0739 O 0 0 0 0 0 0 1.2628 7.4758 -2.0114 N 0 0 0 0 0 0 3.7887 6.0400 0.1061 N 0 0 0 0 0 0 -1.8180 3.1920 0.2030 C 0 0 0 0 0 0 -2.8272 3.7732 0.6039 O 0 0 0 0 0 0 -1.7057 1.8618 0.1024 N 0 0 0 0 0 0 -2.6782 0.9573 0.3847 N 0 0 0 0 0 0 -2.3820 -0.3010 0.3618 C 0 0 0 0 0 0 -1.0100 -0.8624 0.2572 C 0 0 0 0 0 0 -0.0525 -0.3932 1.1928 C 0 0 0 0 0 0 1.2823 -0.8327 1.1628 C 0 0 0 0 0 0 1.6831 -1.7638 0.1929 C 0 0 0 0 0 0 0.7421 -2.2570 -0.7284 C 0 0 0 0 0 0 -0.6108 -1.8366 -0.7120 C 0 0 0 0 0 0 -1.5416 -2.4486 -1.7395 C 0 0 0 0 0 0 -2.7803 -2.3994 -1.5843 O 0 0 0 0 0 0 -4.7878 12.6365 0.9547 H 0 0 0 0 0 0 -4.9589 12.1110 -0.7205 H 0 0 0 0 0 0 -5.8755 11.3075 0.5526 H 0 0 0 0 0 0 -3.7429 10.4412 1.5470 H 0 0 0 0 0 0 -2.8221 11.2474 0.2687 H 0 0 0 0 0 0 -4.2515 7.5192 -1.7763 H 0 0 0 0 0 0 -2.7244 5.5785 -1.8493 H 0 0 0 0 0 0 -0.1753 7.4848 1.0565 H 0 0 0 0 0 0 -1.6751 9.4103 1.1339 H 0 0 0 0 0 0 3.5148 5.1097 0.3907 H 0 0 0 0 0 0 4.7574 6.2914 0.2284 H 0 0 0 0 0 0 -0.8315 1.4795 -0.2353 H 0 0 0 0 0 0 -3.2029 -1.0155 0.4348 H 0 0 0 0 0 0 -0.3481 0.3218 1.9472 H 0 0 0 0 0 0 1.9946 -0.4554 1.8809 H 0 0 0 0 0 0 2.7051 -2.1101 0.1538 H 0 0 0 0 0 0 1.0539 -2.9831 -1.4665 H 0 0 0 0 0 0 -1.0302 -3.0291 -2.7234 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 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 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03992940 > 43.2746 > 0.000101841 > 1 $$$$ ZINC03992948 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 5.0758 -1.3978 -0.2797 C 0 0 0 0 0 0 3.8451 -0.6909 -0.8501 C 0 0 0 0 0 0 4.0777 0.7085 -0.8101 O 0 0 0 0 0 0 3.0625 1.5522 -1.2056 C 0 0 0 0 0 0 1.8417 1.1179 -1.7782 C 0 0 0 0 0 0 0.8614 2.0556 -2.1547 C 0 0 0 0 0 0 1.0895 3.4312 -1.9675 C 0 0 0 0 0 0 2.3015 3.8812 -1.4042 C 0 0 0 0 0 0 3.2753 2.9335 -1.0261 C 0 0 0 0 0 0 2.5482 5.3071 -1.2171 C 0 0 0 0 0 0 2.7523 6.0841 -0.1050 C 0 0 0 0 0 0 2.9272 7.4085 -0.5274 N 0 0 0 0 0 0 2.8595 7.4615 -1.8178 N 0 0 0 0 0 0 2.6246 6.2063 -2.2711 N 0 0 0 0 0 0 2.5124 5.9687 -3.6618 C 0 0 0 0 0 0 1.7852 6.8175 -4.5524 C 0 0 0 0 0 0 1.8522 6.3599 -5.7739 N 0 0 0 0 0 0 2.6329 5.1970 -5.6740 O 0 0 0 0 0 0 3.0308 4.9763 -4.3448 N 0 0 0 0 0 0 1.0562 7.9794 -4.2551 N 0 0 0 0 0 0 2.7604 5.6558 1.3286 C 0 0 0 0 0 0 2.3864 4.5448 1.7036 O 0 0 0 0 0 0 3.2117 6.6154 2.1465 N 0 0 0 0 0 0 3.3265 6.5215 3.4961 N 0 0 0 0 0 0 3.6347 7.5719 4.1840 C 0 0 0 0 0 0 3.6947 8.9675 3.6840 C 0 0 0 0 0 0 2.6939 9.4691 2.8160 C 0 0 0 0 0 0 2.7470 10.7913 2.3398 C 0 0 0 0 0 0 3.7983 11.6335 2.7389 C 0 0 0 0 0 0 4.7831 11.1570 3.6235 C 0 0 0 0 0 0 4.7362 9.8276 4.1162 C 0 0 0 0 0 0 5.6732 9.3223 4.9915 O 0 0 0 0 0 0 6.5436 10.2368 5.6595 C 0 0 0 0 0 0 7.2925 9.5659 6.8146 C 0 0 0 0 0 0 6.7538 8.5864 7.3769 O 0 0 0 0 0 0 5.2579 -1.0881 0.7498 H 0 0 0 0 0 0 4.9455 -2.4797 -0.2877 H 0 0 0 0 0 0 5.9660 -1.1601 -0.8621 H 0 0 0 0 0 0 2.9660 -0.9487 -0.2572 H 0 0 0 0 0 0 3.6759 -1.0187 -1.8768 H 0 0 0 0 0 0 1.6332 0.0716 -1.9371 H 0 0 0 0 0 0 -0.0693 1.7178 -2.5856 H 0 0 0 0 0 0 0.3273 4.1410 -2.2536 H 0 0 0 0 0 0 4.2030 3.2657 -0.5832 H 0 0 0 0 0 0 1.0689 8.3877 -3.3312 H 0 0 0 0 0 0 0.6493 8.5246 -4.9995 H 0 0 0 0 0 0 3.4916 7.4939 1.7322 H 0 0 0 0 0 0 3.8833 7.4270 5.2372 H 0 0 0 0 0 0 1.8671 8.8400 2.5202 H 0 0 0 0 0 0 1.9798 11.1587 1.6741 H 0 0 0 0 0 0 3.8482 12.6499 2.3768 H 0 0 0 0 0 0 5.5746 11.8311 3.9137 H 0 0 0 0 0 0 7.2729 10.6391 4.9556 H 0 0 0 0 0 0 5.9803 11.0682 6.0845 H 0 0 0 0 0 0 8.3881 10.0754 7.1390 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 44 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 13 14 1 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 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03992948 > 62.3807 > 8.64348e-05 > 1 $$$$ ZINC03992972 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.4436 5.2755 0.5015 C 0 0 0 0 0 0 -0.6720 3.9881 0.2758 C 0 0 0 0 0 0 0.6634 3.8267 0.1343 C 0 0 0 0 0 0 1.2316 2.4944 -0.1433 C 0 0 0 0 0 0 0.6339 1.6392 -1.0963 C 0 0 0 0 0 0 1.1735 0.3643 -1.3571 C 0 0 0 0 0 0 2.3173 -0.0705 -0.6604 C 0 0 0 0 0 0 2.9168 0.7694 0.2951 C 0 0 0 0 0 0 2.3764 2.0439 0.5532 C 0 0 0 0 0 0 2.8499 -1.3014 -0.9022 O 0 0 0 0 0 0 1.6261 4.8263 0.1929 N 0 0 0 0 0 0 1.4177 6.0600 0.7995 N 0 0 0 0 0 0 2.4354 6.8287 1.1954 C 0 0 0 0 0 0 3.6112 6.4988 1.0325 O 0 0 0 0 0 0 2.0062 8.0996 1.8565 C 0 0 0 0 0 0 2.8029 9.0304 2.4719 C 0 0 0 0 0 0 1.9012 9.9880 2.9224 N 0 0 0 0 0 0 0.6318 9.6478 2.5886 N 0 0 0 0 0 0 0.6780 8.5282 1.9434 N 0 0 0 0 0 0 2.1475 11.1752 3.6594 C 0 0 0 0 0 0 1.3948 12.3846 3.5141 C 0 0 0 0 0 0 1.8465 13.3018 4.3268 N 0 0 0 0 0 0 2.9073 12.6832 5.0065 O 0 0 0 0 0 0 3.0741 11.3590 4.5693 N 0 0 0 0 0 0 0.3283 12.6603 2.6445 N 0 0 0 0 0 0 4.2882 9.0840 2.6714 C 0 0 0 0 0 0 4.7149 8.1604 4.1740 S 0 0 0 0 0 0 6.4678 8.3546 4.1365 C 0 0 0 0 0 0 7.1356 9.1502 3.2914 N 0 0 0 0 0 0 8.4700 9.0031 3.6099 N 0 0 0 0 0 0 8.4782 8.1333 4.6181 C 0 0 0 0 0 0 7.2679 7.6930 4.9943 N 0 0 0 0 0 0 6.9216 6.7550 6.0435 C 0 0 0 0 0 0 -1.4676 5.5288 1.5617 H 0 0 0 0 0 0 -1.0240 6.1072 -0.0636 H 0 0 0 0 0 0 -2.4715 5.1479 0.1614 H 0 0 0 0 0 0 -1.2957 3.1056 0.2409 H 0 0 0 0 0 0 -0.2388 1.9651 -1.6429 H 0 0 0 0 0 0 0.7016 -0.2682 -2.0941 H 0 0 0 0 0 0 3.7911 0.4342 0.8340 H 0 0 0 0 0 0 2.8410 2.6697 1.3013 H 0 0 0 0 0 0 2.3876 -1.7942 -1.5619 H 0 0 0 0 0 0 2.6019 4.5849 0.0519 H 0 0 0 0 0 0 0.4587 6.3379 0.9582 H 0 0 0 0 0 0 -0.0391 11.9664 2.0096 H 0 0 0 0 0 0 -0.1079 13.5701 2.6470 H 0 0 0 0 0 0 4.8090 8.6491 1.8178 H 0 0 0 0 0 0 4.6400 10.1126 2.7522 H 0 0 0 0 0 0 9.3937 7.8114 5.0930 H 0 0 0 0 0 0 6.3960 5.9021 5.6127 H 0 0 0 0 0 0 7.8213 6.4023 6.5480 H 0 0 0 0 0 0 6.2720 7.2431 6.7708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 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 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 24 2 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 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC03992972 > 9.96975 > 9.88419e-05 > 1 $$$$ ZINC03993107 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.3001 11.7531 -1.9272 C 0 0 0 0 0 0 -4.4468 10.5025 -1.8910 C 0 0 0 0 0 0 -4.7830 9.3933 -2.6954 C 0 0 0 0 0 0 -3.9884 8.2307 -2.6639 C 0 0 0 0 0 0 -2.8591 8.1747 -1.8261 C 0 0 0 0 0 0 -2.5148 9.2822 -1.0269 C 0 0 0 0 0 0 -3.3086 10.4453 -1.0592 C 0 0 0 0 0 0 -1.8714 6.7184 -1.7909 S 0 0 0 0 0 0 -1.9493 6.1393 -0.0722 C 0 0 0 0 0 0 -0.8589 5.1378 0.1611 C 0 0 0 0 0 0 -0.8798 3.7898 0.4158 C 0 0 0 0 0 0 0.4422 3.3422 0.5225 N 0 0 0 0 0 0 1.2498 4.3352 0.3412 N 0 0 0 0 0 0 0.4956 5.4370 0.1172 N 0 0 0 0 0 0 1.1193 6.6838 -0.1195 C 0 0 0 0 0 0 2.2197 6.8627 -1.0124 C 0 0 0 0 0 0 2.5864 8.1169 -1.0335 N 0 0 0 0 0 0 1.7074 8.7590 -0.1459 O 0 0 0 0 0 0 0.8013 7.8411 0.4110 N 0 0 0 0 0 0 2.8654 5.9023 -1.8050 N 0 0 0 0 0 0 -2.0763 2.9074 0.5752 C 0 0 0 0 0 0 -3.1997 3.3446 0.8317 O 0 0 0 0 0 0 -1.7898 1.6123 0.4003 N 0 0 0 0 0 0 -2.6794 0.5876 0.4472 N 0 0 0 0 0 0 -2.2394 -0.6238 0.3443 C 0 0 0 0 0 0 -0.8096 -1.0289 0.3684 C 0 0 0 0 0 0 -0.0289 -0.5677 1.4594 C 0 0 0 0 0 0 1.3421 -0.8615 1.5591 C 0 0 0 0 0 0 1.9584 -1.6367 0.5655 C 0 0 0 0 0 0 1.1948 -2.1224 -0.5110 C 0 0 0 0 0 0 -0.1899 -1.8474 -0.6285 C 0 0 0 0 0 0 -0.9170 -2.4376 -1.8199 C 0 0 0 0 0 0 -2.1616 -2.5479 -1.8140 O 0 0 0 0 0 0 -5.2649 12.2769 -0.9715 H 0 0 0 0 0 0 -4.9428 12.4293 -2.7041 H 0 0 0 0 0 0 -6.3415 11.5071 -2.1370 H 0 0 0 0 0 0 -5.6496 9.4264 -3.3396 H 0 0 0 0 0 0 -4.2460 7.3799 -3.2781 H 0 0 0 0 0 0 -1.6396 9.2448 -0.3948 H 0 0 0 0 0 0 -3.0370 11.2911 -0.4447 H 0 0 0 0 0 0 -2.9378 5.7198 0.1094 H 0 0 0 0 0 0 -1.8401 6.9801 0.6121 H 0 0 0 0 0 0 2.4564 4.9842 -1.9177 H 0 0 0 0 0 0 3.4994 6.2058 -2.5274 H 0 0 0 0 0 0 -0.8327 1.3587 0.1909 H 0 0 0 0 0 0 -2.9757 -1.4213 0.2374 H 0 0 0 0 0 0 -0.4901 0.0286 2.2337 H 0 0 0 0 0 0 1.9173 -0.4907 2.3941 H 0 0 0 0 0 0 3.0112 -1.8688 0.6253 H 0 0 0 0 0 0 1.6723 -2.7289 -1.2682 H 0 0 0 0 0 0 -0.2310 -2.8392 -2.7868 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 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 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 51 1 0 0 0 M CHG 1 51 -1 M END > ZINC03993107 > 35.4876 > 6.53148e-05 > 1 $$$$ ZINC03993127 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.3119 -2.0008 0.2622 C 0 0 0 0 0 0 1.1661 -1.0003 0.1007 C 0 0 0 0 0 0 1.7196 0.3055 0.0465 O 0 0 0 0 0 0 0.8591 1.3771 -0.0586 C 0 0 0 0 0 0 -0.5474 1.2620 -0.1848 C 0 0 0 0 0 0 -1.3475 2.4157 -0.2879 C 0 0 0 0 0 0 -0.7548 3.6914 -0.2696 C 0 0 0 0 0 0 0.6440 3.8245 -0.1503 C 0 0 0 0 0 0 1.4362 2.6626 -0.0420 C 0 0 0 0 0 0 1.2625 5.1461 -0.1451 C 0 0 0 0 0 0 1.9729 5.8446 0.7979 C 0 0 0 0 0 0 2.3039 7.0916 0.2554 N 0 0 0 0 0 0 1.8494 7.1726 -0.9520 N 0 0 0 0 0 0 1.2052 6.0134 -1.2288 N 0 0 0 0 0 0 0.6117 5.8241 -2.5006 C 0 0 0 0 0 0 -0.1046 6.8427 -3.2038 C 0 0 0 0 0 0 -0.5392 6.3848 -4.3476 N 0 0 0 0 0 0 -0.0983 5.0525 -4.3876 O 0 0 0 0 0 0 0.6167 4.7289 -3.2227 N 0 0 0 0 0 0 -0.3768 8.1599 -2.8039 N 0 0 0 0 0 0 2.3403 5.4262 2.1865 C 0 0 0 0 0 0 2.1836 4.2865 2.6241 O 0 0 0 0 0 0 2.8291 6.4444 2.9059 N 0 0 0 0 0 0 3.2193 6.3928 4.2066 N 0 0 0 0 0 0 3.5403 7.4891 4.8070 C 0 0 0 0 0 0 3.3905 8.8504 4.2557 C 0 0 0 0 0 0 4.4709 9.7534 4.3333 C 0 0 0 0 0 0 4.3560 11.0532 3.8003 C 0 0 0 0 0 0 3.1494 11.4726 3.1884 C 0 0 0 0 0 0 2.0656 10.5767 3.1380 C 0 0 0 0 0 0 2.1785 9.2784 3.6689 C 0 0 0 0 0 0 2.9481 12.7140 2.6334 O 0 0 0 0 0 0 4.0587 13.6076 2.5510 C 0 0 0 0 0 0 3.7074 14.8938 1.7939 C 0 0 0 0 0 0 2.6924 14.8991 1.0614 O 0 0 0 0 0 0 1.9359 -3.0225 0.3096 H 0 0 0 0 0 0 3.0063 -1.9350 -0.5756 H 0 0 0 0 0 0 2.8717 -1.8047 1.1769 H 0 0 0 0 0 0 0.4800 -1.0886 0.9445 H 0 0 0 0 0 0 0.6149 -1.2180 -0.8154 H 0 0 0 0 0 0 -1.0369 0.3010 -0.2037 H 0 0 0 0 0 0 -2.4193 2.3219 -0.3807 H 0 0 0 0 0 0 -1.3791 4.5698 -0.3464 H 0 0 0 0 0 0 2.5077 2.7541 0.0610 H 0 0 0 0 0 0 0.0846 8.5685 -2.0023 H 0 0 0 0 0 0 -0.7809 8.8062 -3.4649 H 0 0 0 0 0 0 2.9047 7.3408 2.4400 H 0 0 0 0 0 0 3.9662 7.4106 5.8078 H 0 0 0 0 0 0 5.4028 9.4515 4.7885 H 0 0 0 0 0 0 5.2061 11.7151 3.8684 H 0 0 0 0 0 0 1.1414 10.9004 2.6810 H 0 0 0 0 0 0 1.3259 8.6163 3.6241 H 0 0 0 0 0 0 4.3946 13.8805 3.5519 H 0 0 0 0 0 0 4.8900 13.1360 2.0262 H 0 0 0 0 0 0 4.4894 15.8582 1.9488 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 44 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 13 14 1 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 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC03993127 > 55.0177 > 8.80277e-05 > 1 $$$$ ZINC04016738 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 1.1392 -2.3956 0.1890 C 0 0 0 0 0 0 1.2955 -0.9967 0.1981 C 0 0 0 0 0 0 0.1686 -0.1401 0.0786 C 0 0 0 0 0 0 -1.1259 -0.7159 -0.0583 C 0 0 0 0 0 0 -1.2710 -2.1208 -0.0586 C 0 0 0 0 0 0 -0.1448 -2.9498 0.0635 C 0 0 0 0 0 0 -0.3445 -4.7268 0.0585 S 0 0 0 0 0 0 -1.6205 -5.0454 -0.5936 O 0 0 0 0 0 0 0.9110 -5.3655 -0.3552 O 0 0 0 0 0 0 -0.5582 -5.0773 1.7054 N 0 0 0 0 0 0 -2.3375 0.1142 -0.1967 N 0 3 0 0 0 0 -3.3585 -0.2882 0.3531 O 0 0 0 0 0 0 -2.2852 1.1289 -0.8830 O 0 5 0 0 0 0 0.2749 1.2349 0.1203 O 0 0 0 0 0 0 1.5623 1.8335 0.0729 C 0 0 0 0 0 0 1.3824 3.3539 0.0070 C 0 0 0 0 0 0 2.7156 4.1047 -0.0777 C 0 0 0 0 0 0 2.4404 5.4981 -0.1058 O 0 0 0 0 0 0 3.4897 6.3935 -0.0758 C 0 0 0 0 0 0 4.8431 5.9886 -0.2259 C 0 0 0 0 0 0 5.8816 6.9387 -0.2278 C 0 0 0 0 0 0 5.5760 8.3015 -0.0827 C 0 0 0 0 0 0 4.2455 8.7220 0.0698 C 0 0 0 0 0 0 3.1956 7.7773 0.0807 C 0 0 0 0 0 0 1.8143 8.2661 0.2512 N 0 3 0 0 0 0 1.5275 9.3337 -0.2824 O 0 0 0 0 0 0 1.0385 7.6193 0.9464 O 0 5 0 0 0 0 6.8944 9.5095 -0.0915 S 0 0 0 0 0 0 6.4139 10.7212 0.5834 O 0 0 0 0 0 0 8.1581 8.8668 0.2898 O 0 0 0 0 0 0 7.0185 9.9062 -1.7372 N 0 0 0 0 0 0 1.9950 -3.0495 0.2824 H 0 0 0 0 0 0 2.2959 -0.6075 0.3090 H 0 0 0 0 0 0 -2.2504 -2.5654 -0.1623 H 0 0 0 0 0 0 -1.5131 -4.8464 1.9701 H 0 0 0 0 0 0 -0.3810 -6.0703 1.8429 H 0 0 0 0 0 0 2.1358 1.5699 0.9629 H 0 0 0 0 0 0 2.1091 1.4870 -0.8058 H 0 0 0 0 0 0 0.7672 3.6095 -0.8567 H 0 0 0 0 0 0 0.8307 3.6919 0.8851 H 0 0 0 0 0 0 3.3348 3.8582 0.7865 H 0 0 0 0 0 0 3.2487 3.8055 -0.9813 H 0 0 0 0 0 0 5.1154 4.9520 -0.3525 H 0 0 0 0 0 0 6.9120 6.6332 -0.3445 H 0 0 0 0 0 0 4.0301 9.7743 0.1883 H 0 0 0 0 0 0 6.2643 10.5447 -1.9798 H 0 0 0 0 0 0 7.9223 10.3493 -1.8883 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 M CHG 4 11 1 13 -1 25 1 27 -1 M END > ZINC04016738 > -27.016 > 7.70207e-05 > 1 $$$$ ZINC04016739 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 1.3190 -2.2753 0.2027 C 0 0 0 0 0 0 1.3728 -0.8686 0.1881 C 0 0 0 0 0 0 0.2157 -0.1012 -0.1130 C 0 0 0 0 0 0 -1.0023 -0.7741 -0.4111 C 0 0 0 0 0 0 -1.0462 -2.1851 -0.3844 C 0 0 0 0 0 0 0.1078 -2.9254 -0.0855 C 0 0 0 0 0 0 0.0136 -4.7105 -0.0498 S 0 0 0 0 0 0 -0.3388 -5.2044 -1.3860 O 0 0 0 0 0 0 1.1819 -5.2236 0.6763 O 0 0 0 0 0 0 -1.3286 -4.9982 0.9506 N 0 0 0 0 0 0 -2.2380 -0.0387 -0.7408 N 0 3 0 0 0 0 -3.2948 -0.4979 -0.3176 O 0 0 0 0 0 0 -2.1637 0.9582 -1.4513 O 0 5 0 0 0 0 0.2158 1.2779 -0.1086 O 0 0 0 0 0 0 1.4109 1.9756 0.2176 C 0 0 0 0 0 0 1.1133 3.4778 0.1916 C 0 0 0 0 0 0 0.3691 3.8174 1.3503 O 0 0 0 0 0 0 -0.0045 5.1854 1.3827 C 0 0 0 0 0 0 -0.7428 5.4655 2.6951 C 0 0 0 0 0 0 0.2134 5.5014 3.7466 O 0 0 0 0 0 0 -0.2120 5.7000 5.0433 C 0 0 0 0 0 0 -1.5797 5.8831 5.3815 C 0 0 0 0 0 0 -1.9724 6.0511 6.7230 C 0 0 0 0 0 0 -1.0000 6.0392 7.7363 C 0 0 0 0 0 0 0.3559 5.8589 7.4227 C 0 0 0 0 0 0 0.7628 5.6986 6.0801 C 0 0 0 0 0 0 2.2001 5.5227 5.7977 N 0 3 0 0 0 0 2.8535 4.8627 6.6003 O 0 0 0 0 0 0 2.6834 6.0733 4.8141 O 0 5 0 0 0 0 -1.4811 6.2283 9.4479 S 0 0 0 0 0 0 -0.8680 7.4452 9.9925 O 0 0 0 0 0 0 -2.9241 5.9797 9.5558 O 0 0 0 0 0 0 -0.7171 4.9124 10.2028 N 0 0 0 0 0 0 2.1992 -2.8584 0.4348 H 0 0 0 0 0 0 2.3190 -0.4032 0.4186 H 0 0 0 0 0 0 -1.9663 -2.7084 -0.6028 H 0 0 0 0 0 0 -1.0476 -4.8702 1.9202 H 0 0 0 0 0 0 -1.6407 -5.9544 0.7933 H 0 0 0 0 0 0 1.7875 1.6890 1.2008 H 0 0 0 0 0 0 2.1780 1.7471 -0.5238 H 0 0 0 0 0 0 2.0503 4.0369 0.1915 H 0 0 0 0 0 0 0.5717 3.7414 -0.7185 H 0 0 0 0 0 0 0.8667 5.8363 1.2912 H 0 0 0 0 0 0 -0.6638 5.3963 0.5394 H 0 0 0 0 0 0 -1.2440 6.4322 2.6277 H 0 0 0 0 0 0 -1.4992 4.6979 2.8663 H 0 0 0 0 0 0 -2.3543 5.8934 4.6300 H 0 0 0 0 0 0 -3.0136 6.1874 6.9798 H 0 0 0 0 0 0 1.0853 5.8535 8.2201 H 0 0 0 0 0 0 -0.6826 5.0984 11.2031 H 0 0 0 0 0 0 -1.2557 4.0697 10.0157 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 M CHG 4 11 1 13 -1 27 1 29 -1 M END > ZINC04016739 > -22.9374 > 0.000146731 > 1 $$$$ ZINC04026059 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.2708 8.3880 6.5470 C 0 0 0 0 0 0 0.4263 7.2815 6.2773 O 0 0 0 0 0 0 -0.3872 6.8076 7.2842 C 0 0 0 0 0 0 -0.5827 7.4771 8.5183 C 0 0 0 0 0 0 -1.4513 6.9445 9.4913 C 0 0 0 0 0 0 -2.1398 5.7430 9.2415 C 0 0 0 0 0 0 -1.9520 5.0709 8.0196 C 0 0 0 0 0 0 -1.0678 5.5885 7.0507 C 0 0 0 0 0 0 -0.9181 4.9255 5.8588 O 0 0 0 0 0 0 0.1987 4.2056 5.6345 C 0 0 0 0 0 0 1.0710 3.9853 6.4803 O 0 0 0 0 0 0 0.1496 3.7431 4.3324 N 0 0 0 0 0 0 1.1288 3.0779 3.5396 C 0 0 0 0 0 0 2.2598 2.4649 4.1327 C 0 0 0 0 0 0 3.2159 1.8062 3.3440 C 0 0 0 0 0 0 3.0326 1.7182 1.9555 C 0 0 0 0 0 0 1.9017 2.2995 1.3449 C 0 0 0 0 0 0 0.9502 3.0211 2.1202 C 0 0 0 0 0 0 -0.1959 3.7462 1.4520 C 0 0 0 0 0 0 -1.3156 3.7621 2.0122 O 0 0 0 0 0 0 1.7086 1.9873 -0.4254 S 0 0 0 0 0 0 0.3368 1.5476 -0.7222 O 0 0 0 0 0 0 2.8369 1.1638 -0.8943 O 0 0 0 0 0 0 1.9073 3.5234 -1.1651 N 0 0 0 0 0 0 3.0251 4.2714 -1.1827 C 0 0 0 0 0 0 4.2006 3.7748 -1.7844 C 0 0 0 0 0 0 5.3703 4.5584 -1.8229 C 0 0 0 0 0 0 5.3841 5.8560 -1.2683 C 0 0 0 0 0 0 4.2033 6.3538 -0.6729 C 0 0 0 0 0 0 3.0286 5.5736 -0.6263 C 0 0 0 0 0 0 1.9107 6.1037 -0.0391 O 0 0 0 0 0 0 6.6364 6.6912 -1.3180 C 0 0 0 0 0 0 6.6234 7.8417 -0.8250 O 0 0 0 0 0 0 1.9226 8.1941 7.3999 H 0 0 0 0 0 0 1.9069 8.5700 5.6805 H 0 0 0 0 0 0 0.6926 9.2945 6.7281 H 0 0 0 0 0 0 -0.0806 8.4065 8.7351 H 0 0 0 0 0 0 -1.5933 7.4637 10.4275 H 0 0 0 0 0 0 -2.8116 5.3357 9.9824 H 0 0 0 0 0 0 -2.4785 4.1496 7.8188 H 0 0 0 0 0 0 -0.6745 4.0260 3.7968 H 0 0 0 0 0 0 2.4207 2.4918 5.1985 H 0 0 0 0 0 0 4.0817 1.3565 3.8055 H 0 0 0 0 0 0 3.7558 1.1892 1.3533 H 0 0 0 0 0 0 1.1037 4.0478 -0.7899 H 0 0 0 0 0 0 4.2113 2.7913 -2.2279 H 0 0 0 0 0 0 6.2686 4.1744 -2.2837 H 0 0 0 0 0 0 4.2097 7.3473 -0.2494 H 0 0 0 0 0 0 1.1742 5.4886 0.1219 H 0 0 0 0 0 0 0.0306 4.4158 0.4170 O 0 5 0 0 0 0 7.6604 6.2090 -1.8557 O 0 5 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 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 51 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC04026059 > -26.2758 > 0.000120124 > 1 $$$$ ZINC04026066 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.1548 -0.3519 1.2138 C 0 0 0 0 0 0 -0.9364 -1.2809 0.8195 C 0 0 0 0 0 0 -2.1660 -1.2974 1.4060 N 0 0 0 0 0 0 -2.8220 -2.2471 0.8194 N 0 0 0 0 0 0 -1.9907 -2.7530 -0.1240 N 0 0 1 0 0 0 -0.7750 -2.1672 -0.1446 N 0 0 0 0 0 0 -2.3265 -3.8991 -0.9635 C 0 0 1 0 0 0 -1.7018 -3.8297 -1.8562 H 0 0 0 0 0 0 -1.9621 -5.2003 -0.2270 C 0 0 0 0 0 0 -3.8088 -3.8496 -1.4094 C 0 0 0 0 0 0 -4.1155 -4.7629 -2.5052 N 0 0 0 0 0 0 -4.3680 -6.0805 -2.3692 C 0 0 0 0 0 0 -5.3905 -6.4742 -1.4798 C 0 0 0 0 0 0 -5.6934 -7.8318 -1.2935 C 0 0 0 0 0 0 -4.9907 -8.8047 -2.0221 C 0 0 0 0 0 0 -3.9701 -8.4293 -2.9224 C 0 0 0 0 0 0 -3.6104 -7.0610 -3.0830 C 0 0 0 0 0 0 -2.4182 -6.6607 -3.9248 C 0 0 0 0 0 0 -1.3697 -7.3451 -3.8671 O 0 0 0 0 0 0 -3.2231 -9.7689 -3.8750 S 0 0 0 0 0 0 -3.8759 -11.0396 -3.5140 O 0 0 0 0 0 0 -3.1216 -9.3982 -5.2946 O 0 0 0 0 0 0 -1.6207 -9.8768 -3.2710 N 0 0 0 0 0 0 -1.2633 -10.1842 -2.0113 C 0 0 0 0 0 0 -1.5969 -11.4438 -1.4710 C 0 0 0 0 0 0 -1.2250 -11.7780 -0.1545 C 0 0 0 0 0 0 -0.5063 -10.8621 0.6430 C 0 0 0 0 0 0 -0.1653 -9.6047 0.0962 C 0 0 0 0 0 0 -0.5373 -9.2606 -1.2203 C 0 0 0 0 0 0 -0.1839 -8.0281 -1.7007 O 0 0 0 0 0 0 -0.1103 -11.2259 2.0496 C 0 0 0 0 0 0 0.5299 -10.3984 2.7364 O 0 0 0 0 0 0 1.0147 -0.9190 1.5692 H 0 0 0 0 0 0 0.4604 0.2498 0.3585 H 0 0 0 0 0 0 -0.1792 0.3128 2.0100 H 0 0 0 0 0 0 -2.0715 -6.0711 -0.8709 H 0 0 0 0 0 0 -0.9226 -5.1853 0.1010 H 0 0 0 0 0 0 -2.5887 -5.3514 0.6513 H 0 0 0 0 0 0 -4.4637 -4.0364 -0.5584 H 0 0 0 0 0 0 -4.0418 -2.8431 -1.7586 H 0 0 0 0 0 0 -3.4646 -4.6836 -3.3074 H 0 0 0 0 0 0 -5.9507 -5.7298 -0.9347 H 0 0 0 0 0 0 -6.4704 -8.1258 -0.6046 H 0 0 0 0 0 0 -5.2373 -9.8482 -1.8953 H 0 0 0 0 0 0 -1.2229 -8.9750 -3.5700 H 0 0 0 0 0 0 -2.1375 -12.1646 -2.0649 H 0 0 0 0 0 0 -1.4841 -12.7426 0.2570 H 0 0 0 0 0 0 0.3869 -8.9025 0.7034 H 0 0 0 0 0 0 -0.5906 -7.7616 -2.5436 H 0 0 0 0 0 0 -2.4530 -5.5708 -4.5408 O 0 5 0 0 0 0 -0.4347 -12.3517 2.4935 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC04026066 > 7_S_5_10_9_8 > -19.9168 > 0.000299307 > 1 > 5_R_4_6_7 > 7_S_5_10_9_8 $$$$ ZINC04026068 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.1347 5.8643 5.3587 C 0 0 0 0 0 0 -0.7928 6.5592 5.6481 C 0 0 2 0 0 0 -0.6952 7.4057 4.9663 H 0 0 0 0 0 0 0.4106 5.6236 5.4106 C 0 0 0 0 0 0 0.5131 5.2161 4.0174 N 0 0 0 0 0 0 1.2908 4.2668 3.4571 C 0 0 0 0 0 0 2.3983 3.7735 4.1826 C 0 0 0 0 0 0 3.2241 2.7768 3.6397 C 0 0 0 0 0 0 2.9230 2.2372 2.3793 C 0 0 0 0 0 0 1.8120 2.7056 1.6456 C 0 0 0 0 0 0 1.0022 3.7631 2.1492 C 0 0 0 0 0 0 -0.1101 4.3551 1.3099 C 0 0 0 0 0 0 -1.1574 4.7443 1.8783 O 0 0 0 0 0 0 1.4438 1.8175 0.1159 S 0 0 0 0 0 0 0.0133 1.4826 0.0490 O 0 0 0 0 0 0 2.4355 0.7430 -0.0664 O 0 0 0 0 0 0 1.7472 2.9540 -1.1329 N 0 0 0 0 0 0 2.9331 3.5070 -1.4436 C 0 0 0 0 0 0 4.0069 2.6918 -1.8590 C 0 0 0 0 0 0 5.2492 3.2630 -2.1961 C 0 0 0 0 0 0 5.4381 4.6600 -2.1325 C 0 0 0 0 0 0 4.3578 5.4750 -1.7255 C 0 0 0 0 0 0 3.1114 4.9101 -1.3815 C 0 0 0 0 0 0 2.0965 5.7432 -0.9921 O 0 0 0 0 0 0 6.7685 5.2647 -2.4966 C 0 0 0 0 0 0 6.9115 6.5067 -2.4377 O 0 0 0 0 0 0 -0.7908 7.1023 7.0022 N 0 0 1 0 0 0 -1.1761 8.3658 7.2768 N 0 0 0 0 0 0 -1.0853 8.3506 8.5948 C 0 0 0 0 0 0 -0.7045 7.1496 9.1153 N 0 0 0 0 0 0 -0.5392 6.3586 8.1044 N 0 0 0 0 0 0 -2.2709 4.9901 5.9949 H 0 0 0 0 0 0 -2.9707 6.5418 5.5299 H 0 0 0 0 0 0 -2.1928 5.5310 4.3214 H 0 0 0 0 0 0 0.3300 4.7360 6.0396 H 0 0 0 0 0 0 1.3324 6.1348 5.6910 H 0 0 0 0 0 0 -0.3146 5.3562 3.4131 H 0 0 0 0 0 0 2.6342 4.1672 5.1590 H 0 0 0 0 0 0 4.0768 2.4158 4.1940 H 0 0 0 0 0 0 3.5398 1.4488 1.9746 H 0 0 0 0 0 0 1.0295 3.6697 -0.9486 H 0 0 0 0 0 0 3.8835 1.6220 -1.9275 H 0 0 0 0 0 0 6.0700 2.6356 -2.5117 H 0 0 0 0 0 0 4.4983 6.5448 -1.6782 H 0 0 0 0 0 0 1.3128 5.3177 -0.6036 H 0 0 0 0 0 0 -1.3077 9.2180 9.1986 H 0 0 0 0 0 0 0.0870 4.5589 0.0885 O 0 5 0 0 0 0 7.6987 4.5031 -2.8498 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 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 26 2 0 0 0 25 48 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 31 2 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC04026068 > 2_R_27_4_1_3 > -12.3398 > 7.10565e-05 > 1 > 2_R_27_4_1_3 > 27_S_31_28_2 $$$$ ZINC04026071 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 9.1166 1.6343 -2.8652 C 0 0 0 0 0 0 7.7953 1.4863 -2.4158 C 0 0 0 0 0 0 6.8564 0.7349 -3.1587 C 0 0 0 0 0 0 7.2433 0.1247 -4.3943 C 0 0 0 0 0 0 8.6064 0.2243 -4.7943 C 0 0 0 0 0 0 9.5231 0.9924 -4.0451 C 0 0 0 0 0 0 9.2989 -0.6906 -6.1905 S 0 0 0 0 0 0 10.7452 -0.4203 -6.2710 O 0 0 0 0 0 0 8.8390 -2.0875 -6.1670 O 0 0 0 0 0 0 8.6066 0.0363 -7.5816 N 0 0 0 0 0 0 8.8057 1.2937 -8.0145 C 0 0 0 0 0 0 10.0998 1.7188 -8.3815 C 0 0 0 0 0 0 10.3159 3.0296 -8.8486 C 0 0 0 0 0 0 9.2412 3.9366 -8.9657 C 0 0 0 0 0 0 7.9444 3.5051 -8.6057 C 0 0 0 0 0 0 7.7201 2.1946 -8.1325 C 0 0 0 0 0 0 6.4448 1.8245 -7.7967 O 0 0 0 0 0 0 9.4795 5.3357 -9.4697 C 0 0 0 0 0 0 8.5107 6.1214 -9.5732 O 0 0 0 0 0 0 6.2350 -0.5851 -5.2701 C 0 0 0 0 0 0 6.2663 -0.3981 -6.5101 O 0 0 0 0 0 0 5.6015 0.6047 -2.6754 N 0 0 0 0 0 0 5.1735 0.6876 -1.2879 C 0 0 0 0 0 0 3.7035 0.2760 -1.1149 C 0 0 0 0 0 0 3.3496 0.1659 0.3755 C 0 0 0 0 0 0 2.0392 -0.3059 0.4754 O 0 0 0 0 0 0 1.6062 -0.4470 1.8194 C 0 0 0 0 0 0 1.7258 0.9151 2.5077 C 0 0 0 0 0 0 3.1568 1.4322 2.3406 C 0 0 0 0 0 0 3.4709 1.4304 0.9569 O 0 0 0 0 0 0 9.8208 2.2237 -2.2986 H 0 0 0 0 0 0 7.5037 1.9742 -1.4990 H 0 0 0 0 0 0 10.5481 1.0763 -4.3736 H 0 0 0 0 0 0 7.6049 -0.1710 -7.4551 H 0 0 0 0 0 0 10.9354 1.0397 -8.3130 H 0 0 0 0 0 0 11.3085 3.3522 -9.1270 H 0 0 0 0 0 0 7.1191 4.1959 -8.6963 H 0 0 0 0 0 0 6.3475 0.9770 -7.3297 H 0 0 0 0 0 0 5.0932 -0.0617 -3.2796 H 0 0 0 0 0 0 5.3106 1.7067 -0.9247 H 0 0 0 0 0 0 5.8170 0.0402 -0.6915 H 0 0 0 0 0 0 3.5282 -0.6960 -1.5783 H 0 0 0 0 0 0 3.0357 0.9932 -1.5932 H 0 0 0 0 0 0 4.0273 -0.5377 0.8647 H 0 0 0 0 0 0 2.2073 -1.2003 2.3311 H 0 0 0 0 0 0 0.5731 -0.7946 1.8302 H 0 0 0 0 0 0 1.0292 1.6174 2.0484 H 0 0 0 0 0 0 1.4607 0.8415 3.5622 H 0 0 0 0 0 0 3.2477 2.4466 2.7291 H 0 0 0 0 0 0 3.8664 0.8100 2.8880 H 0 0 0 0 0 0 10.6470 5.6749 -9.7734 O 0 5 0 0 0 0 5.3237 -1.2525 -4.7286 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 22 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 33 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 20 21 2 0 0 0 20 52 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 30 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC04026071 > -24.7425 > 7.43472e-05 > 1 $$$$ ZINC04026074 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.4157 7.8938 4.2595 C 0 0 0 0 0 0 -0.2418 8.9307 4.9465 C 0 0 0 0 0 0 -0.9145 8.6563 6.1539 C 0 0 0 0 0 0 -0.9225 7.3440 6.6711 C 0 0 0 0 0 0 -0.2597 6.2944 5.9920 C 0 0 0 0 0 0 0.4080 6.5854 4.7783 C 0 0 0 0 0 0 -0.2990 4.9178 6.5694 C 0 0 0 0 0 0 -0.9342 4.6401 7.5895 O 0 0 0 0 0 0 0.5370 3.8147 5.9056 C 0 0 0 0 0 0 -0.1117 3.2223 4.7436 N 0 0 0 0 0 0 0.5788 2.7332 3.6957 C 0 0 0 0 0 0 1.5471 1.7398 3.9543 C 0 0 0 0 0 0 2.3116 1.1966 2.9105 C 0 0 0 0 0 0 2.0930 1.6311 1.5935 C 0 0 0 0 0 0 1.1250 2.6204 1.3147 C 0 0 0 0 0 0 0.3730 3.2179 2.3664 C 0 0 0 0 0 0 -0.5641 4.3748 2.0981 C 0 0 0 0 0 0 -1.5904 4.4921 2.8048 O 0 0 0 0 0 0 0.8863 3.0221 -0.4293 S 0 0 0 0 0 0 -0.5462 3.0708 -0.7577 O 0 0 0 0 0 0 1.7789 2.1807 -1.2454 O 0 0 0 0 0 0 1.4890 4.6222 -0.5755 N 0 0 0 0 0 0 2.7490 5.0206 -0.3240 C 0 0 0 0 0 0 3.8181 4.5012 -1.0839 C 0 0 0 0 0 0 5.1419 4.9062 -0.8249 C 0 0 0 0 0 0 5.4198 5.8433 0.1929 C 0 0 0 0 0 0 4.3462 6.3719 0.9437 C 0 0 0 0 0 0 3.0183 5.9681 0.6937 C 0 0 0 0 0 0 2.0162 6.5056 1.4558 O 0 0 0 0 0 0 6.8371 6.2692 0.4696 C 0 0 0 0 0 0 7.0567 7.0998 1.3797 O 0 0 0 0 0 0 -1.5999 9.7234 6.8652 C 0 0 0 0 0 0 -2.1444 10.5736 7.4340 N 0 0 0 0 0 0 0.9174 8.0887 3.3209 H 0 0 0 0 0 0 -0.2350 9.9292 4.5341 H 0 0 0 0 0 0 -1.4467 7.1378 7.5939 H 0 0 0 0 0 0 0.9033 5.8142 4.2050 H 0 0 0 0 0 0 0.7171 3.0321 6.6419 H 0 0 0 0 0 0 1.5127 4.2163 5.6304 H 0 0 0 0 0 0 -0.8638 3.8162 4.3494 H 0 0 0 0 0 0 1.7060 1.3894 4.9631 H 0 0 0 0 0 0 3.0563 0.4429 3.1165 H 0 0 0 0 0 0 2.6699 1.2025 0.7877 H 0 0 0 0 0 0 0.8043 5.1535 -0.0202 H 0 0 0 0 0 0 3.6295 3.7887 -1.8722 H 0 0 0 0 0 0 5.9590 4.5031 -1.4053 H 0 0 0 0 0 0 4.5562 7.0916 1.7212 H 0 0 0 0 0 0 1.1449 6.0775 1.3762 H 0 0 0 0 0 0 -0.2131 5.2759 1.3010 O 0 5 0 0 0 0 7.7589 5.7754 -0.2203 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 32 33 3 0 0 0 M CHG 2 49 -1 50 -1 M END > ZINC04026074 > -6.02464 > 0.000124703 > 1 $$$$ ZINC04026077 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.4101 6.8053 11.7557 C 0 0 0 0 0 0 -2.2009 5.6292 11.8626 C 0 0 0 0 0 0 -2.4665 4.8278 10.7253 C 0 0 0 0 0 0 -1.9118 5.2512 9.5061 C 0 0 0 0 0 0 -1.1493 6.3857 9.4030 C 0 0 0 0 0 0 -0.8687 7.2046 10.5092 C 0 0 0 0 0 0 -0.7488 6.5210 7.9802 C 0 0 0 0 0 0 -0.1139 7.4677 7.5172 O 0 0 0 0 0 0 -1.2589 5.4439 7.3388 N 0 0 0 0 0 0 -2.0020 4.6555 8.1497 C 0 0 0 0 0 0 -2.6664 3.6595 7.8633 O 0 0 0 0 0 0 -1.1742 5.2541 5.8895 C 0 0 0 0 0 0 0.0172 4.3665 5.5256 C 0 0 0 0 0 0 0.7858 3.9787 6.4093 O 0 0 0 0 0 0 0.1201 4.0747 4.2230 N 0 0 0 0 0 0 1.0347 3.2769 3.4770 C 0 0 0 0 0 0 2.0961 2.5702 4.0941 C 0 0 0 0 0 0 2.9640 1.7737 3.3303 C 0 0 0 0 0 0 2.7552 1.6411 1.9485 C 0 0 0 0 0 0 1.6963 2.3251 1.3153 C 0 0 0 0 0 0 0.8506 3.1957 2.0595 C 0 0 0 0 0 0 -0.1904 4.0500 1.3675 C 0 0 0 0 0 0 -1.2563 4.3150 1.9724 O 0 0 0 0 0 0 1.4297 1.9351 -0.4300 S 0 0 0 0 0 0 0.0057 1.6634 -0.6782 O 0 0 0 0 0 0 2.4305 0.9428 -0.8596 O 0 0 0 0 0 0 1.8098 3.3819 -1.2698 N 0 0 0 0 0 0 3.0140 3.9747 -1.3506 C 0 0 0 0 0 0 4.0997 3.2948 -1.9413 C 0 0 0 0 0 0 5.3591 3.9159 -2.0474 C 0 0 0 0 0 0 5.5538 5.2304 -1.5725 C 0 0 0 0 0 0 4.4628 5.9112 -0.9867 C 0 0 0 0 0 0 3.1989 5.2945 -0.8727 C 0 0 0 0 0 0 2.1730 5.9963 -0.2974 O 0 0 0 0 0 0 6.9014 5.8914 -1.6957 C 0 0 0 0 0 0 7.0484 7.0609 -1.2748 O 0 0 0 0 0 0 -1.2180 7.4029 12.6350 H 0 0 0 0 0 0 -2.6041 5.3416 12.8227 H 0 0 0 0 0 0 -3.0650 3.9294 10.7816 H 0 0 0 0 0 0 -0.2645 8.0948 10.4027 H 0 0 0 0 0 0 -1.0679 6.2118 5.3767 H 0 0 0 0 0 0 -2.0883 4.7972 5.5057 H 0 0 0 0 0 0 -0.6148 4.4393 3.6026 H 0 0 0 0 0 0 2.2716 2.6286 5.1564 H 0 0 0 0 0 0 3.7772 1.2481 3.8076 H 0 0 0 0 0 0 3.4019 0.9993 1.3691 H 0 0 0 0 0 0 1.0875 4.0284 -0.9221 H 0 0 0 0 0 0 3.9720 2.2943 -2.3247 H 0 0 0 0 0 0 6.1886 3.3925 -2.5001 H 0 0 0 0 0 0 4.6084 6.9180 -0.6237 H 0 0 0 0 0 0 1.3647 5.4937 -0.0997 H 0 0 0 0 0 0 0.0937 4.5964 0.2776 O 0 5 0 0 0 0 7.8405 5.2490 -2.2204 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 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 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 34 51 1 0 0 0 35 36 2 0 0 0 35 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC04026077 > -55.5943 > 6.90766e-05 > 1 $$$$ ZINC04048274 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.0832 2.0799 3.4512 C 0 0 0 0 0 0 2.2721 2.9426 4.2058 C 0 0 0 0 0 0 1.1496 3.5748 3.6170 C 0 0 0 0 0 0 0.8341 3.3376 2.2414 C 0 0 0 0 0 0 1.6302 2.4086 1.5137 C 0 0 0 0 0 0 2.7562 1.8064 2.1135 C 0 0 0 0 0 0 1.2243 1.8510 -0.1571 S 0 0 0 0 0 0 -0.2093 1.5370 -0.2542 O 0 0 0 0 0 0 2.2074 0.8379 -0.5784 O 0 0 0 0 0 0 1.5001 3.2198 -1.1537 N 0 0 0 0 0 0 2.6800 3.8243 -1.3793 C 0 0 0 0 0 0 3.7337 3.1129 -1.9905 C 0 0 0 0 0 0 4.9682 3.7417 -2.2430 C 0 0 0 0 0 0 5.1688 5.0949 -1.8964 C 0 0 0 0 0 0 4.1091 5.8071 -1.2912 C 0 0 0 0 0 0 2.8708 5.1834 -1.0310 C 0 0 0 0 0 0 1.8759 5.9167 -0.4408 O 0 0 0 0 0 0 6.4898 5.7628 -2.1731 C 0 0 0 0 0 0 6.6422 6.9655 -1.8621 O 0 0 0 0 0 0 -0.2906 4.0947 1.5693 C 0 0 0 0 0 0 -1.3069 4.3883 2.2416 O 0 0 0 0 0 0 0.2935 4.4357 4.3610 N 0 0 0 0 0 0 0.4372 5.0574 5.5395 C 0 0 0 0 0 0 1.3572 4.8665 6.3374 O 0 0 0 0 0 0 -0.7009 5.9718 5.9115 C 0 0 0 0 0 0 -1.4847 6.6129 4.9223 C 0 0 0 0 0 0 -2.5366 7.4751 5.2912 C 0 0 0 0 0 0 -2.8223 7.7243 6.6530 C 0 0 0 0 0 0 -2.0291 7.0934 7.6392 C 0 0 0 0 0 0 -0.9780 6.2296 7.2718 C 0 0 0 0 0 0 -3.9250 8.6278 7.0410 N 0 3 0 0 0 0 -4.1428 8.7976 8.2380 O 0 0 0 0 0 0 -4.5767 9.1719 6.1547 O 0 5 0 0 0 0 3.9452 1.6132 3.9035 H 0 0 0 0 0 0 2.5346 3.1076 5.2389 H 0 0 0 0 0 0 3.3634 1.1183 1.5444 H 0 0 0 0 0 0 0.7901 3.8826 -0.8124 H 0 0 0 0 0 0 3.6003 2.0809 -2.2761 H 0 0 0 0 0 0 5.7736 3.1940 -2.7101 H 0 0 0 0 0 0 4.2594 6.8435 -1.0267 H 0 0 0 0 0 0 1.0951 5.4206 -0.1420 H 0 0 0 0 0 0 -0.5468 4.6672 3.8190 H 0 0 0 0 0 0 -1.2930 6.4493 3.8686 H 0 0 0 0 0 0 -3.1244 7.9441 4.5151 H 0 0 0 0 0 0 -2.2239 7.2718 8.6863 H 0 0 0 0 0 0 -0.3775 5.7581 8.0373 H 0 0 0 0 0 0 7.4019 5.0922 -2.7099 O 0 5 0 0 0 0 -0.1198 4.5442 0.4138 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 22 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 36 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 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 4 31 1 33 -1 47 -1 48 -1 M END > ZINC04048274 > -30.5049 > 8.48169e-05 > 1 $$$$ ZINC04048275 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 3.2661 2.4153 3.7752 C 0 0 0 0 0 0 2.3590 3.2778 4.4111 C 0 0 0 0 0 0 1.1978 3.7318 3.7377 C 0 0 0 0 0 0 0.9474 3.3132 2.3916 C 0 0 0 0 0 0 1.8454 2.3878 1.7885 C 0 0 0 0 0 0 3.0037 1.9638 2.4725 C 0 0 0 0 0 0 1.5400 1.6105 0.1849 S 0 0 0 0 0 0 0.1463 1.1481 0.1003 O 0 0 0 0 0 0 2.6262 0.6576 -0.1026 O 0 0 0 0 0 0 1.7098 2.8785 -0.9588 N 0 0 0 0 0 0 2.8329 3.5596 -1.2477 C 0 0 0 0 0 0 3.9589 2.8831 -1.7620 C 0 0 0 0 0 0 5.1321 3.5918 -2.0860 C 0 0 0 0 0 0 5.1981 4.9903 -1.9094 C 0 0 0 0 0 0 4.0667 5.6661 -1.3996 C 0 0 0 0 0 0 2.8891 4.9631 -1.0687 C 0 0 0 0 0 0 1.8197 5.6648 -0.5788 O 0 0 0 0 0 0 6.4530 5.7433 -2.2647 C 0 0 0 0 0 0 6.4855 6.9845 -2.1066 O 0 0 0 0 0 0 -0.2217 3.8760 1.6146 C 0 0 0 0 0 0 -1.2905 4.1183 2.2211 O 0 0 0 0 0 0 0.2507 4.5981 4.3598 N 0 0 0 0 0 0 0.2362 5.2411 5.5388 C 0 0 0 0 0 0 1.1232 5.1499 6.3904 O 0 0 0 0 0 0 -0.9872 6.1435 5.8379 C 0 0 0 0 0 0 -2.0476 6.1448 4.6960 C 0 0 0 0 0 0 -3.2312 7.0651 5.0608 C 0 0 0 0 0 0 -3.8973 6.5588 6.3568 C 0 0 0 0 0 0 -2.8633 6.5796 7.5019 C 0 0 0 0 0 0 -1.6754 5.6595 7.1435 C 0 0 0 0 0 0 -2.3529 8.0205 7.7136 C 0 0 0 0 0 0 -1.6889 8.5212 6.4137 C 0 0 0 0 0 0 -2.7191 8.5057 5.2653 C 0 0 0 0 0 0 -0.5007 7.6023 6.0545 C 0 0 0 0 0 0 4.1542 2.0867 4.2933 H 0 0 0 0 0 0 2.5840 3.5836 5.4200 H 0 0 0 0 0 0 3.6867 1.2761 1.9968 H 0 0 0 0 0 0 0.9371 3.5081 -0.6998 H 0 0 0 0 0 0 3.9281 1.8161 -1.9196 H 0 0 0 0 0 0 5.9926 3.0707 -2.4795 H 0 0 0 0 0 0 4.1136 6.7368 -1.2650 H 0 0 0 0 0 0 1.0853 5.1369 -0.2218 H 0 0 0 0 0 0 -0.5685 4.7349 3.7572 H 0 0 0 0 0 0 -1.6042 6.4793 3.7556 H 0 0 0 0 0 0 -2.4170 5.1342 4.5101 H 0 0 0 0 0 0 -3.9571 7.0491 4.2468 H 0 0 0 0 0 0 -4.2801 5.5478 6.2104 H 0 0 0 0 0 0 -4.7566 7.1813 6.6081 H 0 0 0 0 0 0 -3.3317 6.2216 8.4190 H 0 0 0 0 0 0 -2.0210 4.6317 7.0222 H 0 0 0 0 0 0 -0.9602 5.6422 7.9675 H 0 0 0 0 0 0 -3.1768 8.6771 7.9948 H 0 0 0 0 0 0 -1.6380 8.0503 8.5369 H 0 0 0 0 0 0 -1.3248 9.5387 6.5591 H 0 0 0 0 0 0 -2.2646 8.8755 4.3448 H 0 0 0 0 0 0 -3.5500 9.1751 5.4895 H 0 0 0 0 0 0 0.2499 7.6410 6.8457 H 0 0 0 0 0 0 -0.0055 7.9668 5.1527 H 0 0 0 0 0 0 7.4323 5.1028 -2.7126 O 0 5 0 0 0 0 -0.0533 4.2208 0.4228 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 22 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 37 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 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 59 1 0 0 0 20 21 2 0 0 0 20 60 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 1 0 0 0 25 34 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 33 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC04048275 > -12.4907 > 8.72726e-05 > 1 $$$$ ZINC04048278 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.0713 2.0720 3.4556 C 0 0 0 0 0 0 2.2611 2.9356 4.2101 C 0 0 0 0 0 0 1.1447 3.5772 3.6196 C 0 0 0 0 0 0 0.8354 3.3478 2.2410 C 0 0 0 0 0 0 1.6292 2.4168 1.5132 C 0 0 0 0 0 0 2.7491 1.8058 2.1154 C 0 0 0 0 0 0 1.2249 1.8642 -0.1599 S 0 0 0 0 0 0 -0.2097 1.5558 -0.2608 O 0 0 0 0 0 0 2.2048 0.8477 -0.5807 O 0 0 0 0 0 0 1.5074 3.2328 -1.1553 N 0 0 0 0 0 0 2.6902 3.8291 -1.3872 C 0 0 0 0 0 0 3.7362 3.1104 -2.0033 C 0 0 0 0 0 0 4.9724 3.7320 -2.2654 C 0 0 0 0 0 0 5.1825 5.0850 -1.9239 C 0 0 0 0 0 0 4.1307 5.8042 -1.3129 C 0 0 0 0 0 0 2.8907 5.1878 -1.0431 C 0 0 0 0 0 0 1.9033 5.9279 -0.4489 O 0 0 0 0 0 0 6.5047 5.7455 -2.2125 C 0 0 0 0 0 0 6.6654 6.9485 -1.9071 O 0 0 0 0 0 0 -0.2807 4.1136 1.5654 C 0 0 0 0 0 0 -1.3020 4.4050 2.2306 O 0 0 0 0 0 0 0.2900 4.4392 4.3656 N 0 0 0 0 0 0 0.4313 5.0485 5.5516 C 0 0 0 0 0 0 1.3498 4.8464 6.3491 O 0 0 0 0 0 0 -0.7034 5.9642 5.9299 C 0 0 0 0 0 0 -1.4873 6.6107 4.9449 C 0 0 0 0 0 0 -2.5358 7.4746 5.3171 C 0 0 0 0 0 0 -2.8158 7.7185 6.6803 C 0 0 0 0 0 0 -2.0247 7.0839 7.6648 C 0 0 0 0 0 0 -0.9774 6.2184 7.2915 C 0 0 0 0 0 0 -3.9340 8.6389 7.0806 C 0 0 0 0 0 0 -4.1887 8.8526 8.2662 O 0 0 0 0 0 0 -4.9486 9.4697 5.8179 Cl 0 0 0 0 0 0 3.9282 1.5984 3.9102 H 0 0 0 0 0 0 2.5200 3.0933 5.2451 H 0 0 0 0 0 0 3.3544 1.1161 1.5465 H 0 0 0 0 0 0 0.8036 3.9004 -0.8101 H 0 0 0 0 0 0 3.5952 2.0787 -2.2860 H 0 0 0 0 0 0 5.7716 3.1788 -2.7367 H 0 0 0 0 0 0 4.2882 6.8404 -1.0521 H 0 0 0 0 0 0 1.1210 5.4372 -0.1449 H 0 0 0 0 0 0 -0.5478 4.6803 3.8246 H 0 0 0 0 0 0 -1.2978 6.4500 3.8904 H 0 0 0 0 0 0 -3.1151 7.9405 4.5329 H 0 0 0 0 0 0 -2.2122 7.2556 8.7148 H 0 0 0 0 0 0 -0.3766 5.7424 8.0537 H 0 0 0 0 0 0 7.4095 5.0686 -2.7539 O 0 5 0 0 0 0 -0.0992 4.5685 0.4134 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 22 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 36 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 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC04048278 > -31.5749 > 6.96217e-05 > 1 $$$$ ZINC04048282 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 3.1148 2.1000 3.5305 C 0 0 0 0 0 0 2.3549 3.0309 4.2566 C 0 0 0 0 0 0 1.2809 3.7209 3.6429 C 0 0 0 0 0 0 0.9630 3.4728 2.2695 C 0 0 0 0 0 0 1.7055 2.4794 1.5703 C 0 0 0 0 0 0 2.7840 1.8189 2.1955 C 0 0 0 0 0 0 1.2849 1.9139 -0.0944 S 0 0 0 0 0 0 -0.1636 1.6825 -0.2027 O 0 0 0 0 0 0 2.2107 0.8365 -0.4852 O 0 0 0 0 0 0 1.6514 3.2437 -1.1149 N 0 0 0 0 0 0 2.8660 3.7760 -1.3392 C 0 0 0 0 0 0 3.8876 2.9918 -1.9151 C 0 0 0 0 0 0 5.1571 3.5462 -2.1687 C 0 0 0 0 0 0 5.4259 4.8965 -1.8589 C 0 0 0 0 0 0 4.3987 5.6815 -1.2887 C 0 0 0 0 0 0 3.1256 5.1326 -1.0275 C 0 0 0 0 0 0 2.1645 5.9357 -0.4734 O 0 0 0 0 0 0 6.7836 5.4852 -2.1377 C 0 0 0 0 0 0 6.9965 6.6869 -1.8596 O 0 0 0 0 0 0 -0.1084 4.2814 1.5703 C 0 0 0 0 0 0 -1.1122 4.6484 2.2252 O 0 0 0 0 0 0 0.4813 4.6612 4.3545 N 0 0 0 0 0 0 0.6123 5.2358 5.5583 C 0 0 0 0 0 0 1.5010 4.9892 6.3746 O 0 0 0 0 0 0 -0.4574 6.2685 5.9171 C 0 0 0 0 0 0 0.1563 7.6505 6.2012 C 0 0 0 0 0 0 -0.8895 8.6931 6.6247 C 0 0 0 0 0 0 -0.2691 10.0757 6.8582 C 0 0 0 0 0 0 -1.5102 11.2237 7.4234 Cl 0 0 0 0 0 0 3.9405 1.5895 4.0025 H 0 0 0 0 0 0 2.6209 3.2042 5.2872 H 0 0 0 0 0 0 3.3512 1.0809 1.6483 H 0 0 0 0 0 0 0.9777 3.9531 -0.7938 H 0 0 0 0 0 0 3.7024 1.9607 -2.1736 H 0 0 0 0 0 0 5.9374 2.9429 -2.6091 H 0 0 0 0 0 0 4.6009 6.7158 -1.0523 H 0 0 0 0 0 0 1.3584 5.4897 -0.1622 H 0 0 0 0 0 0 -0.3173 4.9556 3.7783 H 0 0 0 0 0 0 -1.1897 6.3416 5.1106 H 0 0 0 0 0 0 -0.9923 5.9043 6.7940 H 0 0 0 0 0 0 0.9162 7.5592 6.9792 H 0 0 0 0 0 0 0.6769 7.9956 5.3059 H 0 0 0 0 0 0 -1.6629 8.7689 5.8588 H 0 0 0 0 0 0 -1.3870 8.3584 7.5357 H 0 0 0 0 0 0 0.5167 10.0366 7.6131 H 0 0 0 0 0 0 0.1639 10.4747 5.9398 H 0 0 0 0 0 0 7.6647 4.7520 -2.6436 O 0 5 0 0 0 0 0.0972 4.6916 0.4055 O 0 5 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 22 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 32 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC04048282 > -45.2732 > 0.00014757 > 1 $$$$ ZINC04048288 3D Structure written by MMmdl. 62 63 0 0 1 0 999 V2000 3.1100 1.9823 3.3078 C 0 0 0 0 0 0 2.4210 2.9110 4.1041 C 0 0 0 0 0 0 1.3649 3.6840 3.5619 C 0 0 0 0 0 0 0.9987 3.5281 2.1866 C 0 0 0 0 0 0 1.6650 2.5335 1.4160 C 0 0 0 0 0 0 2.7246 1.7867 1.9723 C 0 0 0 0 0 0 1.1609 2.0712 -0.2577 S 0 0 0 0 0 0 -0.3010 1.9247 -0.3264 O 0 0 0 0 0 0 2.0115 0.9640 -0.7280 O 0 0 0 0 0 0 1.5683 3.4246 -1.2304 N 0 0 0 0 0 0 2.8028 3.8963 -1.4796 C 0 0 0 0 0 0 3.7539 3.0831 -2.1309 C 0 0 0 0 0 0 5.0427 3.5762 -2.4123 C 0 0 0 0 0 0 5.4014 4.8935 -2.0552 C 0 0 0 0 0 0 4.4446 5.7079 -1.4088 C 0 0 0 0 0 0 3.1528 5.2202 -1.1193 C 0 0 0 0 0 0 2.2618 6.0495 -0.4915 O 0 0 0 0 0 0 6.7789 5.4171 -2.3651 C 0 0 0 0 0 0 7.0718 6.5912 -2.0452 O 0 0 0 0 0 0 -0.0415 4.4313 1.5596 C 0 0 0 0 0 0 -1.0037 4.8241 2.2603 O 0 0 0 0 0 0 0.6336 4.6231 4.3459 N 0 0 0 0 0 0 0.7724 5.0631 5.6047 C 0 0 0 0 0 0 1.6234 4.6738 6.4061 O 0 0 0 0 0 0 -0.2437 6.1218 6.0425 C 0 0 0 0 0 0 0.3848 7.2276 6.9102 C 0 0 0 0 0 0 -0.6252 8.3158 7.3052 C 0 0 0 0 0 0 0.0111 9.4226 8.1576 C 0 0 0 0 0 0 -0.9963 10.5087 8.5609 C 0 0 0 0 0 0 -0.3532 11.6196 9.4032 C 0 0 0 0 0 0 -1.3606 12.7021 9.8185 C 0 0 0 0 0 0 -0.7101 13.8183 10.6565 C 0 0 0 0 0 0 -1.6960 14.9002 11.1002 C 0 0 0 0 0 0 -2.8953 14.9070 10.8274 O 0 0 0 0 0 0 -0.9205 16.2043 12.0972 Cl 0 0 0 0 0 0 3.9219 1.4074 3.7268 H 0 0 0 0 0 0 2.7287 3.0175 5.1320 H 0 0 0 0 0 0 3.2347 1.0488 1.3714 H 0 0 0 0 0 0 0.9497 4.1556 -0.8514 H 0 0 0 0 0 0 3.4990 2.0772 -2.4267 H 0 0 0 0 0 0 5.7688 2.9508 -2.9109 H 0 0 0 0 0 0 4.7157 6.7172 -1.1359 H 0 0 0 0 0 0 1.4429 5.6362 -0.1688 H 0 0 0 0 0 0 -0.1462 5.0097 3.7995 H 0 0 0 0 0 0 -0.7038 6.5656 5.1576 H 0 0 0 0 0 0 -1.0399 5.6178 6.5897 H 0 0 0 0 0 0 0.8148 6.7841 7.8096 H 0 0 0 0 0 0 1.2159 7.6790 6.3656 H 0 0 0 0 0 0 -1.0551 8.7528 6.4024 H 0 0 0 0 0 0 -1.4520 7.8604 7.8518 H 0 0 0 0 0 0 0.4515 8.9813 9.0527 H 0 0 0 0 0 0 0.8333 9.8758 7.6014 H 0 0 0 0 0 0 -1.4388 10.9419 7.6625 H 0 0 0 0 0 0 -1.8152 10.0529 9.1190 H 0 0 0 0 0 0 0.0999 11.1812 10.2935 H 0 0 0 0 0 0 0.4601 12.0755 8.8363 H 0 0 0 0 0 0 -1.8163 13.1327 8.9251 H 0 0 0 0 0 0 -2.1716 12.2414 10.3852 H 0 0 0 0 0 0 -0.2484 13.3943 11.5484 H 0 0 0 0 0 0 0.0861 14.2971 10.0858 H 0 0 0 0 0 0 7.5954 4.6593 -2.9387 O 0 5 0 0 0 0 0.1562 4.8852 0.4096 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 22 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 38 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 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 61 1 0 0 0 20 21 2 0 0 0 20 62 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 M CHG 2 61 -1 62 -1 M END > ZINC04048288 > -42.2508 > 7.65576e-05 > 1 $$$$ ZINC04048295 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.2267 2.3647 3.5126 C 0 0 0 0 0 0 2.4066 3.2485 4.2318 C 0 0 0 0 0 0 1.2322 3.7866 3.6487 C 0 0 0 0 0 0 0.8949 3.4534 2.2982 C 0 0 0 0 0 0 1.7027 2.5048 1.6095 C 0 0 0 0 0 0 2.8667 1.9831 2.2111 C 0 0 0 0 0 0 1.2736 1.8278 -0.0112 S 0 0 0 0 0 0 -0.1515 1.4667 -0.0550 O 0 0 0 0 0 0 2.2769 0.8178 -0.3911 O 0 0 0 0 0 0 1.4872 3.1366 -1.0997 N 0 0 0 0 0 0 2.6470 3.7476 -1.3998 C 0 0 0 0 0 0 3.6909 3.0204 -2.0092 C 0 0 0 0 0 0 4.9057 3.6528 -2.3374 C 0 0 0 0 0 0 5.0959 5.0252 -2.0696 C 0 0 0 0 0 0 4.0452 5.7530 -1.4667 C 0 0 0 0 0 0 2.8266 5.1260 -1.1311 C 0 0 0 0 0 0 1.8404 5.8755 -0.5468 O 0 0 0 0 0 0 6.3964 5.6961 -2.4257 C 0 0 0 0 0 0 6.5413 6.9152 -2.1827 O 0 0 0 0 0 0 -0.2672 4.1233 1.6030 C 0 0 0 0 0 0 -1.3007 4.3782 2.2605 O 0 0 0 0 0 0 0.3899 4.6829 4.3709 N 0 0 0 0 0 0 0.2895 4.9619 5.6783 C 0 0 0 0 0 0 0.9913 4.4822 6.5751 O 0 0 0 0 0 0 -0.8506 5.8893 6.0119 C 0 0 0 0 0 0 -1.4676 5.8275 7.2782 C 0 0 0 0 0 0 -2.5481 6.6786 7.5506 C 0 0 0 0 0 0 -2.9766 7.5692 6.5535 C 0 0 0 0 0 0 -2.2972 7.5856 5.3152 C 0 0 0 0 0 0 -1.2482 6.7765 5.0735 N 0 0 0 0 0 0 -2.7214 8.5248 4.2185 C 0 0 0 0 0 0 -3.7242 9.2314 4.3415 O 0 0 0 0 0 0 -1.7340 8.6765 2.6984 Cl 0 0 0 0 0 0 4.1243 1.9694 3.9636 H 0 0 0 0 0 0 2.7114 3.5146 5.2316 H 0 0 0 0 0 0 3.4823 1.2806 1.6694 H 0 0 0 0 0 0 0.7751 3.8061 -0.7738 H 0 0 0 0 0 0 3.5648 1.9726 -2.2339 H 0 0 0 0 0 0 5.7037 3.0925 -2.8022 H 0 0 0 0 0 0 4.1869 6.8041 -1.2624 H 0 0 0 0 0 0 1.0729 5.3889 -0.2004 H 0 0 0 0 0 0 -0.3727 5.0770 3.8113 H 0 0 0 0 0 0 -1.1150 5.1180 8.0128 H 0 0 0 0 0 0 -3.0462 6.6430 8.5081 H 0 0 0 0 0 0 -3.8136 8.2272 6.7328 H 0 0 0 0 0 0 7.3005 5.0110 -2.9581 O 0 5 0 0 0 0 -0.1183 4.5250 0.4259 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 22 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 36 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 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 2 46 -1 47 -1 M END > ZINC04048295 > -44.5226 > 6.89468e-05 > 1 $$$$ ZINC04048306 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.0596 2.2392 3.6536 C 0 0 0 0 0 0 2.2141 3.1253 4.3402 C 0 0 0 0 0 0 1.1112 3.7218 3.6818 C 0 0 0 0 0 0 0.8555 3.4335 2.3037 C 0 0 0 0 0 0 1.6838 2.4798 1.6474 C 0 0 0 0 0 0 2.7869 1.9088 2.3164 C 0 0 0 0 0 0 1.3496 1.8543 -0.0149 S 0 0 0 0 0 0 -0.0795 1.5391 -0.1626 O 0 0 0 0 0 0 2.3472 0.8237 -0.3511 O 0 0 0 0 0 0 1.6757 3.1819 -1.0506 N 0 0 0 0 0 0 2.8672 3.7781 -1.2324 C 0 0 0 0 0 0 3.9474 3.0471 -1.7695 C 0 0 0 0 0 0 5.1977 3.6633 -1.9695 C 0 0 0 0 0 0 5.3883 5.0230 -1.6431 C 0 0 0 0 0 0 4.3018 5.7550 -1.1136 C 0 0 0 0 0 0 3.0472 5.1440 -0.9065 C 0 0 0 0 0 0 2.0273 5.8957 -0.3864 O 0 0 0 0 0 0 6.7275 5.6764 -1.8601 C 0 0 0 0 0 0 6.8719 6.8841 -1.5651 O 0 0 0 0 0 0 -0.2399 4.1650 1.5561 C 0 0 0 0 0 0 -1.2741 4.5046 2.1798 O 0 0 0 0 0 0 0.2152 4.6016 4.3502 N 0 0 0 0 0 0 0.2304 5.1754 5.5588 C 0 0 0 0 0 0 1.0585 4.9627 6.4453 O 0 0 0 0 0 0 -0.9494 6.0635 5.8355 C 0 0 0 0 0 0 -1.5439 6.8360 4.8088 C 0 0 0 0 0 0 -2.6491 7.6717 5.0847 C 0 0 0 0 0 0 -3.1550 7.7264 6.4029 C 0 0 0 0 0 0 -2.5672 6.9755 7.4447 C 0 0 0 0 0 0 -1.4590 6.1520 7.1487 C 0 0 0 0 0 0 -3.1019 7.0544 8.8192 N 0 3 0 0 0 0 -2.5824 6.3627 9.6893 O 0 0 0 0 0 0 -4.0444 7.8117 9.0320 O 0 5 0 0 0 0 -3.2658 8.4903 4.0223 N 0 3 0 0 0 0 -4.3857 8.9498 4.2324 O 0 0 0 0 0 0 -2.6202 8.7120 3.0058 O 0 5 0 0 0 0 3.9064 1.7981 4.1574 H 0 0 0 0 0 0 2.4367 3.3362 5.3743 H 0 0 0 0 0 0 3.4201 1.2026 1.8002 H 0 0 0 0 0 0 0.9491 3.8557 -0.7720 H 0 0 0 0 0 0 3.8228 2.0088 -2.0358 H 0 0 0 0 0 0 6.0239 3.1004 -2.3788 H 0 0 0 0 0 0 4.4444 6.7964 -0.8650 H 0 0 0 0 0 0 1.2247 5.4132 -0.1262 H 0 0 0 0 0 0 -0.5784 4.8303 3.7382 H 0 0 0 0 0 0 -1.1619 6.7878 3.7953 H 0 0 0 0 0 0 -4.0008 8.3635 6.6168 H 0 0 0 0 0 0 -0.9936 5.5714 7.9339 H 0 0 0 0 0 0 7.6627 4.9886 -2.3314 O 0 5 0 0 0 0 -0.0251 4.5548 0.3868 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 48 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M CHG 6 31 1 33 -1 34 1 36 -1 49 -1 50 -1 M END > ZINC04048306 > -43.247 > 8.78624e-05 > 1 $$$$ ZINC04048309 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -3.1170 9.7581 8.2350 C 0 0 0 0 0 0 -3.7484 8.6403 7.3820 C 0 0 0 0 0 0 -4.5204 9.3110 6.2249 C 0 0 0 0 0 0 -4.7672 7.8577 8.2337 C 0 0 0 0 0 0 -2.6469 7.6842 6.8918 C 0 0 0 0 0 0 -1.8528 6.9904 7.8346 C 0 0 0 0 0 0 -0.8381 6.1063 7.4192 C 0 0 0 0 0 0 -0.5920 5.8859 6.0475 C 0 0 0 0 0 0 -1.3727 6.5861 5.0991 C 0 0 0 0 0 0 -2.3885 7.4680 5.5160 C 0 0 0 0 0 0 0.5093 4.9505 5.6221 C 0 0 0 0 0 0 1.4306 4.6911 6.3999 O 0 0 0 0 0 0 0.3435 4.3968 4.4114 N 0 0 0 0 0 0 1.1636 3.5325 3.6289 C 0 0 0 0 0 0 2.2618 2.8336 4.1881 C 0 0 0 0 0 0 3.0373 1.9693 3.3990 C 0 0 0 0 0 0 2.6971 1.7589 2.0535 C 0 0 0 0 0 0 1.5945 2.4270 1.4811 C 0 0 0 0 0 0 0.8384 3.3601 2.2455 C 0 0 0 0 0 0 -0.2546 4.1851 1.6033 C 0 0 0 0 0 0 -1.2635 4.4849 2.2830 O 0 0 0 0 0 0 1.1575 1.9410 -0.2047 S 0 0 0 0 0 0 -0.2872 1.6826 -0.3009 O 0 0 0 0 0 0 2.0995 0.9066 -0.6663 O 0 0 0 0 0 0 1.4753 3.3294 -1.1611 N 0 0 0 0 0 0 2.6749 3.8909 -1.3941 C 0 0 0 0 0 0 3.6858 3.1552 -2.0475 C 0 0 0 0 0 0 4.9383 3.7419 -2.3127 C 0 0 0 0 0 0 5.1999 5.0768 -1.9371 C 0 0 0 0 0 0 4.1833 5.8131 -1.2881 C 0 0 0 0 0 0 2.9273 5.2314 -1.0150 C 0 0 0 0 0 0 1.9750 5.9872 -0.3840 O 0 0 0 0 0 0 6.5390 5.7005 -2.2303 C 0 0 0 0 0 0 6.7455 6.8885 -1.8951 O 0 0 0 0 0 0 -2.3747 10.3134 7.6601 H 0 0 0 0 0 0 -3.8669 10.4702 8.5798 H 0 0 0 0 0 0 -2.6148 9.3657 9.1189 H 0 0 0 0 0 0 -5.0145 8.5729 5.5915 H 0 0 0 0 0 0 -5.2949 9.9810 6.5982 H 0 0 0 0 0 0 -3.8597 9.9070 5.5939 H 0 0 0 0 0 0 -4.3091 7.4153 9.1179 H 0 0 0 0 0 0 -5.5780 8.4999 8.5779 H 0 0 0 0 0 0 -5.2120 7.0450 7.6578 H 0 0 0 0 0 0 -2.0133 7.1307 8.8922 H 0 0 0 0 0 0 -0.2406 5.5904 8.1573 H 0 0 0 0 0 0 -1.2065 6.4547 4.0370 H 0 0 0 0 0 0 -2.9536 7.9646 4.7430 H 0 0 0 0 0 0 -0.4897 4.6862 3.8877 H 0 0 0 0 0 0 2.5334 2.9467 5.2257 H 0 0 0 0 0 0 3.8805 1.4520 3.8311 H 0 0 0 0 0 0 3.2742 1.0679 1.4575 H 0 0 0 0 0 0 0.8005 4.0105 -0.7851 H 0 0 0 0 0 0 3.5049 2.1376 -2.3572 H 0 0 0 0 0 0 5.7104 3.1759 -2.8131 H 0 0 0 0 0 0 4.3802 6.8356 -1.0009 H 0 0 0 0 0 0 1.1805 5.5152 -0.0821 H 0 0 0 0 0 0 -0.0634 4.6725 0.4661 O 0 5 0 0 0 0 7.4112 5.0092 -2.8059 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 18 2 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC04048309 > -39.7666 > 5.24434e-05 > 1 $$$$ ZINC04048322 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.7822 7.9936 9.3360 C 0 0 0 0 0 0 -2.7283 7.1238 8.9539 O 0 0 0 0 0 0 -2.3925 7.0536 7.6180 C 0 0 0 0 0 0 -1.3443 6.1808 7.2725 C 0 0 0 0 0 0 -0.9282 6.0308 5.9327 C 0 0 0 0 0 0 -1.5685 6.7894 4.9262 C 0 0 0 0 0 0 -2.6184 7.6721 5.2433 C 0 0 0 0 0 0 -3.0287 7.7987 6.5939 C 0 0 0 0 0 0 -3.1780 8.3723 4.1965 O 0 0 0 0 0 0 -4.3243 9.1677 4.4483 C 0 0 0 0 0 0 0.2111 5.1053 5.6080 C 0 0 0 0 0 0 1.0587 4.8549 6.4675 O 0 0 0 0 0 0 0.1617 4.5508 4.3875 N 0 0 0 0 0 0 1.0437 3.6691 3.6948 C 0 0 0 0 0 0 2.1124 3.0083 4.3502 C 0 0 0 0 0 0 2.9490 2.1266 3.6474 C 0 0 0 0 0 0 2.7008 1.8604 2.2919 C 0 0 0 0 0 0 1.6308 2.4907 1.6233 C 0 0 0 0 0 0 0.8152 3.4413 2.3000 C 0 0 0 0 0 0 -0.2405 4.2272 1.5554 C 0 0 0 0 0 0 -1.2940 4.5405 2.1565 O 0 0 0 0 0 0 1.3117 1.9343 -0.0673 S 0 0 0 0 0 0 -0.1205 1.6532 -0.2485 O 0 0 0 0 0 0 2.2932 0.8953 -0.4248 O 0 0 0 0 0 0 1.6781 3.2887 -1.0545 N 0 0 0 0 0 0 2.8851 3.8551 -1.2293 C 0 0 0 0 0 0 3.9424 3.1082 -1.7900 C 0 0 0 0 0 0 5.2046 3.6986 -1.9938 C 0 0 0 0 0 0 5.4303 5.0481 -1.6484 C 0 0 0 0 0 0 4.3676 5.7955 -1.0926 C 0 0 0 0 0 0 3.1012 5.2103 -0.8814 C 0 0 0 0 0 0 2.1038 5.9770 -0.3397 O 0 0 0 0 0 0 6.7806 5.6753 -1.8755 C 0 0 0 0 0 0 6.9554 6.8759 -1.5684 O 0 0 0 0 0 0 -3.5498 9.0312 9.0924 H 0 0 0 0 0 0 -4.7232 7.7109 8.8622 H 0 0 0 0 0 0 -3.9249 7.9323 10.4147 H 0 0 0 0 0 0 -0.8491 5.6143 8.0484 H 0 0 0 0 0 0 -1.2624 6.7011 3.8909 H 0 0 0 0 0 0 -3.8281 8.4744 6.8424 H 0 0 0 0 0 0 -4.0936 9.9952 5.1199 H 0 0 0 0 0 0 -4.6764 9.5935 3.5088 H 0 0 0 0 0 0 -5.1376 8.5735 4.8669 H 0 0 0 0 0 0 -0.6278 4.8224 3.7903 H 0 0 0 0 0 0 2.3168 3.1634 5.3975 H 0 0 0 0 0 0 3.7684 1.6388 4.1533 H 0 0 0 0 0 0 3.3243 1.1557 1.7621 H 0 0 0 0 0 0 0.9733 3.9751 -0.7494 H 0 0 0 0 0 0 3.7903 2.0787 -2.0748 H 0 0 0 0 0 0 6.0123 3.1239 -2.4231 H 0 0 0 0 0 0 4.5369 6.8291 -0.8287 H 0 0 0 0 0 0 1.2932 5.5087 -0.0774 H 0 0 0 0 0 0 0.0211 4.6715 0.4146 O 0 5 0 0 0 0 7.6939 4.9740 -2.3695 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC04048322 > -37.862 > 7.18525e-05 > 1 $$$$ ZINC04048324 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -0.5054 3.7136 1.8984 C 0 0 0 0 0 0 -0.4762 2.2069 1.6109 C 0 0 0 0 0 0 0.4138 1.9104 0.5460 O 0 0 0 0 0 0 1.7053 1.6475 0.7875 C 0 0 0 0 0 0 2.2995 1.8509 1.8492 O 0 0 0 0 0 0 2.4196 1.1045 -0.4493 C 0 0 0 0 0 0 2.4008 -0.4286 -0.5070 C 0 0 0 0 0 0 3.4719 -1.0044 -0.7076 O 0 0 0 0 0 0 1.2108 -1.0505 -0.3867 N 0 0 0 0 0 0 0.8433 -2.4321 -0.4085 C 0 0 0 0 0 0 1.7766 -3.4543 -0.7156 C 0 0 0 0 0 0 1.3885 -4.8034 -0.7314 C 0 0 0 0 0 0 0.0686 -5.1538 -0.4093 C 0 0 0 0 0 0 -0.8774 -4.1572 -0.0932 C 0 0 0 0 0 0 -0.5183 -2.7801 -0.1320 C 0 0 0 0 0 0 -1.5621 -1.7072 0.0733 C 0 0 0 0 0 0 -2.6775 -1.8240 -0.4831 O 0 0 0 0 0 0 -2.5015 -4.7441 0.4425 S 0 0 0 0 0 0 -2.5092 -6.2173 0.4310 O 0 0 0 0 0 0 -2.9224 -4.0389 1.6627 O 0 0 0 0 0 0 -3.5757 -4.2572 -0.8043 N 0 0 0 0 0 0 -3.5795 -4.6870 -2.0788 C 0 0 0 0 0 0 -3.7915 -6.0519 -2.3653 C 0 0 0 0 0 0 -3.8155 -6.5071 -3.6979 C 0 0 0 0 0 0 -3.6361 -5.6049 -4.7682 C 0 0 0 0 0 0 -3.4304 -4.2374 -4.4785 C 0 0 0 0 0 0 -3.4008 -3.7740 -3.1463 C 0 0 0 0 0 0 -3.1981 -2.4387 -2.9194 O 0 0 0 0 0 0 -3.6694 -6.0965 -6.1913 C 0 0 0 0 0 0 -3.5137 -5.2763 -7.1238 O 0 0 0 0 0 0 0.4734 4.0721 2.2166 H 0 0 0 0 0 0 -0.8019 4.2713 1.0104 H 0 0 0 0 0 0 -1.2192 3.9370 2.6906 H 0 0 0 0 0 0 -1.4722 1.8714 1.3200 H 0 0 0 0 0 0 -0.2109 1.6413 2.5057 H 0 0 0 0 0 0 3.4519 1.4516 -0.4438 H 0 0 0 0 0 0 1.9458 1.4985 -1.3476 H 0 0 0 0 0 0 0.4049 -0.4672 -0.1342 H 0 0 0 0 0 0 2.8028 -3.2323 -0.9590 H 0 0 0 0 0 0 2.1072 -5.5703 -0.9778 H 0 0 0 0 0 0 -0.2211 -6.1938 -0.3948 H 0 0 0 0 0 0 -3.5210 -3.2306 -0.7483 H 0 0 0 0 0 0 -3.9452 -6.7590 -1.5649 H 0 0 0 0 0 0 -3.9776 -7.5530 -3.9140 H 0 0 0 0 0 0 -3.2947 -3.5443 -5.2957 H 0 0 0 0 0 0 -3.0296 -2.1800 -1.9972 H 0 0 0 0 0 0 -1.2393 -0.6593 0.6760 O 0 5 0 0 0 0 -3.8545 -7.3177 -6.4016 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 48 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC04048324 > -45.3617 > 0.000138087 > 1 $$$$ ZINC04048326 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.1474 8.7901 -7.7914 C 0 0 0 0 0 0 1.2941 8.7744 -6.7935 C 0 0 0 0 0 0 1.6924 9.8153 -6.2697 O 0 0 0 0 0 0 1.7761 7.5298 -6.5995 O 0 0 0 0 0 0 2.7217 7.2540 -5.6347 C 0 0 0 0 0 0 3.9673 7.9288 -5.6475 C 0 0 0 0 0 0 4.9496 7.6522 -4.6797 C 0 0 0 0 0 0 4.7041 6.6818 -3.6941 C 0 0 0 0 0 0 3.4809 5.9876 -3.6830 C 0 0 0 0 0 0 2.4756 6.2612 -4.6433 C 0 0 0 0 0 0 1.1898 5.4691 -4.6123 C 0 0 0 0 0 0 0.6180 5.1556 -5.6591 O 0 0 0 0 0 0 0.7374 5.1872 -3.3797 N 0 0 0 0 0 0 -0.3459 4.3792 -2.9216 C 0 0 0 0 0 0 -1.3743 3.9414 -3.7932 C 0 0 0 0 0 0 -2.4209 3.1339 -3.3203 C 0 0 0 0 0 0 -2.4343 2.7248 -1.9779 C 0 0 0 0 0 0 -1.4214 3.1468 -1.0919 C 0 0 0 0 0 0 -0.3922 4.0251 -1.5350 C 0 0 0 0 0 0 0.6033 4.6061 -0.5561 C 0 0 0 0 0 0 1.7758 4.8204 -0.9412 O 0 0 0 0 0 0 -1.4659 2.4289 0.5667 S 0 0 0 0 0 0 -0.1279 1.9571 0.9546 O 0 0 0 0 0 0 -2.6049 1.4989 0.6581 O 0 0 0 0 0 0 -1.8467 3.7436 1.6007 N 0 0 0 0 0 0 -2.9916 4.4485 1.6112 C 0 0 0 0 0 0 -4.2125 3.8087 1.9111 C 0 0 0 0 0 0 -5.4154 4.5404 1.9353 C 0 0 0 0 0 0 -5.4185 5.9259 1.6678 C 0 0 0 0 0 0 -4.1928 6.5657 1.3757 C 0 0 0 0 0 0 -2.9838 5.8391 1.3454 C 0 0 0 0 0 0 -1.8228 6.5048 1.0547 O 0 0 0 0 0 0 -6.7080 6.7031 1.6982 C 0 0 0 0 0 0 -6.6857 7.9319 1.4620 O 0 0 0 0 0 0 0.5231 8.6165 -8.7987 H 0 0 0 0 0 0 -0.5703 8.0075 -7.5445 H 0 0 0 0 0 0 -0.3638 9.7519 -7.7647 H 0 0 0 0 0 0 4.1661 8.6773 -6.3999 H 0 0 0 0 0 0 5.8874 8.1868 -4.6907 H 0 0 0 0 0 0 5.4478 6.4639 -2.9410 H 0 0 0 0 0 0 3.3221 5.2374 -2.9187 H 0 0 0 0 0 0 1.3605 5.4419 -2.6071 H 0 0 0 0 0 0 -1.3926 4.2247 -4.8335 H 0 0 0 0 0 0 -3.2041 2.8144 -3.9910 H 0 0 0 0 0 0 -3.2216 2.0763 -1.6236 H 0 0 0 0 0 0 -1.0238 4.3520 1.4873 H 0 0 0 0 0 0 -4.2337 2.7523 2.1301 H 0 0 0 0 0 0 -6.3490 4.0472 2.1636 H 0 0 0 0 0 0 -4.1919 7.6265 1.1725 H 0 0 0 0 0 0 -1.0365 5.9546 0.8996 H 0 0 0 0 0 0 0.2002 4.9966 0.5629 O 0 5 0 0 0 0 -7.7710 6.0940 1.9607 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC04048326 > -30.6631 > 0.000108085 > 1 $$$$ ZINC04048338 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -7.1335 12.0059 7.0621 C 0 0 0 0 0 0 -6.1520 11.1180 6.2875 C 0 0 0 0 0 0 -5.2536 10.2829 7.2121 C 0 0 0 0 0 0 -4.2720 9.3950 6.4385 C 0 0 0 0 0 0 -3.4916 8.6678 7.3759 O 0 0 0 0 0 0 -2.5435 7.7939 6.8874 C 0 0 0 0 0 0 -1.7899 7.0723 7.8338 C 0 0 0 0 0 0 -0.8020 6.1553 7.4233 C 0 0 0 0 0 0 -0.5502 5.9359 6.0515 C 0 0 0 0 0 0 -1.2952 6.6703 5.0988 C 0 0 0 0 0 0 -2.2842 7.5845 5.5104 C 0 0 0 0 0 0 0.5202 4.9639 5.6288 C 0 0 0 0 0 0 1.4282 4.6691 6.4092 O 0 0 0 0 0 0 0.3377 4.4210 4.4162 N 0 0 0 0 0 0 1.1323 3.5420 3.6252 C 0 0 0 0 0 0 2.2112 2.8079 4.1763 C 0 0 0 0 0 0 2.9615 1.9307 3.3770 C 0 0 0 0 0 0 2.6141 1.7441 2.0296 C 0 0 0 0 0 0 1.5298 2.4485 1.4655 C 0 0 0 0 0 0 0.8002 3.3936 2.2407 C 0 0 0 0 0 0 -0.2707 4.2561 1.6096 C 0 0 0 0 0 0 -1.2669 4.5820 2.2964 O 0 0 0 0 0 0 1.0788 1.9937 -0.2252 S 0 0 0 0 0 0 -0.3727 1.7766 -0.3228 O 0 0 0 0 0 0 1.9916 0.9390 -0.6993 O 0 0 0 0 0 0 1.4343 3.3838 -1.1659 N 0 0 0 0 0 0 2.6484 3.9167 -1.3903 C 0 0 0 0 0 0 3.6423 3.1622 -2.0482 C 0 0 0 0 0 0 4.9099 3.7196 -2.3044 C 0 0 0 0 0 0 5.2041 5.0437 -1.9150 C 0 0 0 0 0 0 4.2046 5.7992 -1.2615 C 0 0 0 0 0 0 2.9336 5.2468 -0.9974 C 0 0 0 0 0 0 1.9991 6.0202 -0.3615 O 0 0 0 0 0 0 6.5592 5.6362 -2.1984 C 0 0 0 0 0 0 6.7944 6.8153 -1.8509 O 0 0 0 0 0 0 -7.7957 11.4078 7.6888 H 0 0 0 0 0 0 -6.6048 12.7087 7.7067 H 0 0 0 0 0 0 -7.7556 12.5848 6.3790 H 0 0 0 0 0 0 -5.5313 11.7424 5.6432 H 0 0 0 0 0 0 -6.7102 10.4545 5.6254 H 0 0 0 0 0 0 -5.8701 9.6539 7.8552 H 0 0 0 0 0 0 -4.6904 10.9427 7.8730 H 0 0 0 0 0 0 -3.6282 10.0139 5.8112 H 0 0 0 0 0 0 -4.8229 8.7087 5.7929 H 0 0 0 0 0 0 -1.9717 7.2249 8.8867 H 0 0 0 0 0 0 -0.2315 5.6141 8.1644 H 0 0 0 0 0 0 -1.1219 6.5404 4.0377 H 0 0 0 0 0 0 -2.8263 8.1089 4.7389 H 0 0 0 0 0 0 -0.4861 4.7382 3.8933 H 0 0 0 0 0 0 2.4865 2.9038 5.2147 H 0 0 0 0 0 0 3.7907 1.3858 3.8023 H 0 0 0 0 0 0 3.1715 1.0439 1.4256 H 0 0 0 0 0 0 0.7765 4.0778 -0.7839 H 0 0 0 0 0 0 3.4367 2.1525 -2.3685 H 0 0 0 0 0 0 5.6690 3.1391 -2.8083 H 0 0 0 0 0 0 4.4265 6.8134 -0.9638 H 0 0 0 0 0 0 1.1932 5.5646 -0.0646 H 0 0 0 0 0 0 -0.0701 4.7480 0.4761 O 0 5 0 0 0 0 7.4154 4.9289 -2.7785 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 58 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC04048338 > -33.8982 > 4.13398e-05 > 1 $$$$ ZINC04048343 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.7013 -0.1812 0.7803 C 0 0 0 0 0 0 -1.0036 0.4051 -0.6279 C 0 0 0 0 0 0 0.1148 0.1764 -1.6738 C 0 0 2 0 0 0 1.3307 0.9436 -1.0875 C 0 0 0 0 0 0 0.6766 2.1965 -0.4553 C 0 0 0 0 0 0 -0.8298 1.9482 -0.7585 C 0 0 1 0 0 0 -0.9534 2.1164 -2.1821 O 0 0 0 0 0 0 -0.4050 1.0713 -2.8032 C 0 0 0 0 0 0 -0.3158 0.8479 -4.0101 O 0 0 0 0 0 0 -1.8401 2.8305 0.0075 C 0 0 0 0 0 0 -2.8543 3.2431 -0.5598 O 0 0 0 0 0 0 -1.5276 3.0766 1.2874 N 0 0 0 0 0 0 -2.1967 3.7597 2.3406 C 0 0 0 0 0 0 -3.3892 4.4924 2.1254 C 0 0 0 0 0 0 -4.0311 5.1397 3.1932 C 0 0 0 0 0 0 -3.5089 5.0295 4.4918 C 0 0 0 0 0 0 -2.3260 4.2979 4.7289 C 0 0 0 0 0 0 -1.6205 3.6947 3.6494 C 0 0 0 0 0 0 -0.2728 3.0385 3.8670 C 0 0 0 0 0 0 0.5525 3.5746 4.6396 O 0 0 0 0 0 0 -1.8504 4.0938 6.4609 S 0 0 0 0 0 0 -2.8390 4.7743 7.3152 O 0 0 0 0 0 0 -1.5209 2.6865 6.7335 O 0 0 0 0 0 0 -0.3928 4.9834 6.6251 N 0 0 0 0 0 0 -0.2411 6.3128 6.4910 C 0 0 0 0 0 0 -0.9280 7.1943 7.3519 C 0 0 0 0 0 0 -0.7605 8.5872 7.2296 C 0 0 0 0 0 0 0.1024 9.1234 6.2502 C 0 0 0 0 0 0 0.7939 8.2379 5.3934 C 0 0 0 0 0 0 0.6284 6.8415 5.5064 C 0 0 0 0 0 0 1.3205 6.0255 4.6514 O 0 0 0 0 0 0 0.2824 10.6135 6.1289 C 0 0 0 0 0 0 1.0583 11.0651 5.2568 O 0 0 0 0 0 0 0.4010 -1.2764 -2.0907 C 0 0 0 0 0 0 -2.4172 -0.1252 -1.0210 C 0 0 0 0 0 0 -1.4588 0.1260 1.5028 H 0 0 0 0 0 0 -0.6993 -1.2704 0.7623 H 0 0 0 0 0 0 0.2513 0.1283 1.2073 H 0 0 0 0 0 0 2.0555 1.2149 -1.8569 H 0 0 0 0 0 0 1.8625 0.3552 -0.3396 H 0 0 0 0 0 0 1.0295 3.1234 -0.9093 H 0 0 0 0 0 0 0.8976 2.2523 0.6118 H 0 0 0 0 0 0 -0.6989 2.5898 1.6505 H 0 0 0 0 0 0 -3.8264 4.5829 1.1434 H 0 0 0 0 0 0 -4.9339 5.7055 3.0191 H 0 0 0 0 0 0 -4.0235 5.4994 5.3167 H 0 0 0 0 0 0 0.2484 4.4622 6.0111 H 0 0 0 0 0 0 -1.5827 6.8079 8.1177 H 0 0 0 0 0 0 -1.2880 9.2598 7.8901 H 0 0 0 0 0 0 1.4562 8.6457 4.6440 H 0 0 0 0 0 0 1.0691 5.0866 4.6560 H 0 0 0 0 0 0 0.6867 -1.8834 -1.2322 H 0 0 0 0 0 0 -0.4736 -1.7357 -2.5516 H 0 0 0 0 0 0 1.2144 -1.3185 -2.8152 H 0 0 0 0 0 0 -2.7985 0.2718 -1.9619 H 0 0 0 0 0 0 -2.4213 -1.2119 -1.1009 H 0 0 0 0 0 0 -3.1530 0.1436 -0.2620 H 0 0 0 0 0 0 0.0489 2.0612 3.1503 O 0 5 0 0 0 0 -0.3515 11.3612 6.9092 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 58 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC04048343 > 3_S_8_2_4_34 > 6_R_7_10_2_5 > 3.31156 > 8.54641e-05 > 1 > 3_S_8_2_4_34 > 6_R_7_10_2_5 $$$$ ZINC04048347 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -2.1376 5.1825 5.6369 C 0 0 0 0 0 0 -1.5973 6.5142 5.0791 C 0 0 0 0 0 0 -0.2427 7.0209 5.6799 C 0 0 0 0 0 0 -0.3876 7.2518 7.2216 C 0 0 0 0 0 0 -1.4818 8.2433 7.6663 C 0 0 0 0 0 0 0.9372 6.0466 5.3847 C 0 0 0 0 0 0 1.8340 5.9203 6.2228 O 0 0 0 0 0 0 0.9034 5.3611 4.2258 N 0 0 0 0 0 0 1.7828 4.3904 3.6554 C 0 0 0 0 0 0 3.0498 4.0980 4.2202 C 0 0 0 0 0 0 3.8866 3.1273 3.6469 C 0 0 0 0 0 0 3.4540 2.4103 2.5211 C 0 0 0 0 0 0 2.1978 2.6819 1.9412 C 0 0 0 0 0 0 1.3667 3.7127 2.4643 C 0 0 0 0 0 0 0.0966 4.1157 1.7502 C 0 0 0 0 0 0 -0.8843 4.4961 2.4285 O 0 0 0 0 0 0 1.6910 1.5874 0.5941 S 0 0 0 0 0 0 0.3068 1.1341 0.7989 O 0 0 0 0 0 0 2.7447 0.5827 0.3682 O 0 0 0 0 0 0 1.6833 2.5843 -0.8020 N 0 0 0 0 0 0 2.7473 3.1755 -1.3734 C 0 0 0 0 0 0 3.7983 2.3904 -1.8921 C 0 0 0 0 0 0 4.9091 2.9998 -2.5068 C 0 0 0 0 0 0 4.9855 4.4043 -2.6211 C 0 0 0 0 0 0 3.9282 5.1878 -2.1063 C 0 0 0 0 0 0 2.8138 4.5853 -1.4854 C 0 0 0 0 0 0 1.8156 5.3887 -1.0018 O 0 0 0 0 0 0 6.1734 5.0495 -3.2849 C 0 0 0 0 0 0 6.2164 6.2966 -3.3804 O 0 0 0 0 0 0 0.2007 8.3251 4.9629 C 0 0 0 0 0 0 -0.3755 8.7990 3.9835 O 0 0 0 0 0 0 1.6055 9.2120 5.7256 Cl 0 0 0 0 0 0 -1.4311 4.3655 5.4854 H 0 0 0 0 0 0 -2.3678 5.2436 6.6995 H 0 0 0 0 0 0 -3.0540 4.9023 5.1167 H 0 0 0 0 0 0 -2.3645 7.2771 5.2063 H 0 0 0 0 0 0 -1.5143 6.4134 3.9956 H 0 0 0 0 0 0 -0.5618 6.2931 7.7106 H 0 0 0 0 0 0 0.5590 7.5936 7.6423 H 0 0 0 0 0 0 -2.4788 7.8884 7.4066 H 0 0 0 0 0 0 -1.4591 8.3733 8.7482 H 0 0 0 0 0 0 -1.3443 9.2269 7.2169 H 0 0 0 0 0 0 0.0400 5.4328 3.6753 H 0 0 0 0 0 0 3.4160 4.6156 5.0919 H 0 0 0 0 0 0 4.8531 2.9211 4.0814 H 0 0 0 0 0 0 4.0844 1.6406 2.1016 H 0 0 0 0 0 0 0.9429 3.2639 -0.5773 H 0 0 0 0 0 0 3.7563 1.3141 -1.8279 H 0 0 0 0 0 0 5.7126 2.3959 -2.9024 H 0 0 0 0 0 0 3.9833 6.2630 -2.1939 H 0 0 0 0 0 0 1.1372 4.9540 -0.4577 H 0 0 0 0 0 0 0.1011 4.2036 0.5014 O 0 5 0 0 0 0 7.0881 4.3154 -3.7258 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC04048347 > -19.199 > 5.62486e-05 > 1 $$$$ ZINC04048348 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -1.6874 9.2529 5.6872 C 0 0 0 0 0 0 -0.8385 8.7225 6.8617 C 0 0 1 0 0 0 -1.5124 8.2348 7.5686 H 0 0 0 0 0 0 0.1839 7.6642 6.3932 C 0 0 0 0 0 0 -0.4474 6.3664 5.8503 C 0 0 0 0 0 0 0.6054 5.3088 5.5111 C 0 0 0 0 0 0 1.4482 5.0069 6.3573 O 0 0 0 0 0 0 0.5090 4.7737 4.2858 N 0 0 0 0 0 0 1.2890 3.8078 3.5870 C 0 0 0 0 0 0 2.3410 3.0944 4.2123 C 0 0 0 0 0 0 3.0794 2.1373 3.4983 C 0 0 0 0 0 0 2.7481 1.8535 2.1640 C 0 0 0 0 0 0 1.6929 2.5393 1.5265 C 0 0 0 0 0 0 0.9759 3.5606 2.2121 C 0 0 0 0 0 0 -0.0628 4.3977 1.4967 C 0 0 0 0 0 0 -1.0585 4.8059 2.1396 O 0 0 0 0 0 0 1.2629 1.9681 -0.1339 S 0 0 0 0 0 0 -0.1916 1.7809 -0.2468 O 0 0 0 0 0 0 2.1561 0.8576 -0.5074 O 0 0 0 0 0 0 1.6753 3.2732 -1.1686 N 0 0 0 0 0 0 2.9071 3.7623 -1.3969 C 0 0 0 0 0 0 3.9027 2.9383 -1.9626 C 0 0 0 0 0 0 5.1899 3.4478 -2.2212 C 0 0 0 0 0 0 5.5027 4.7920 -1.9267 C 0 0 0 0 0 0 4.5015 5.6168 -1.3664 C 0 0 0 0 0 0 3.2109 5.1130 -1.1002 C 0 0 0 0 0 0 2.2760 5.9533 -0.5564 O 0 0 0 0 0 0 6.8792 5.3325 -2.2113 C 0 0 0 0 0 0 7.1312 6.5297 -1.9476 O 0 0 0 0 0 0 -0.1122 9.8651 7.6099 C 0 0 0 0 0 0 -1.0539 10.8154 8.3519 C 0 0 0 0 0 0 -1.8317 10.4579 9.2348 O 0 0 0 0 0 0 -0.9246 12.5458 7.8135 Cl 0 0 0 0 0 0 -1.0606 9.7075 4.9188 H 0 0 0 0 0 0 -2.2602 8.4570 5.2114 H 0 0 0 0 0 0 -2.4101 10.0018 6.0104 H 0 0 0 0 0 0 0.8341 7.4041 7.2303 H 0 0 0 0 0 0 0.8391 8.0912 5.6317 H 0 0 0 0 0 0 -1.0437 6.5737 4.9608 H 0 0 0 0 0 0 -1.1236 5.9371 6.5890 H 0 0 0 0 0 0 -0.2635 5.1012 3.6922 H 0 0 0 0 0 0 2.6072 3.2694 5.2425 H 0 0 0 0 0 0 3.8880 1.6083 3.9795 H 0 0 0 0 0 0 3.2969 1.0945 1.6268 H 0 0 0 0 0 0 1.0246 4.0081 -0.8572 H 0 0 0 0 0 0 3.6838 1.9110 -2.2095 H 0 0 0 0 0 0 5.9502 2.8141 -2.6539 H 0 0 0 0 0 0 4.7375 6.6466 -1.1416 H 0 0 0 0 0 0 1.4548 5.5379 -0.2425 H 0 0 0 0 0 0 0.5665 9.4494 8.3551 H 0 0 0 0 0 0 0.5079 10.4336 6.9160 H 0 0 0 0 0 0 0.1649 4.7882 0.3293 O 0 5 0 0 0 0 7.7359 4.5647 -2.7078 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC04048348 > 2_S_30_4_1_3 > -43.383 > 8.45893e-05 > 1 > 2_S_30_4_1_3 $$$$ ZINC04048353 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 3.4873 2.6748 3.5277 C 0 0 0 0 0 0 2.8659 3.7897 4.1128 C 0 0 0 0 0 0 1.7668 4.4186 3.4781 C 0 0 0 0 0 0 1.2882 3.9257 2.2220 C 0 0 0 0 0 0 1.8893 2.7541 1.6805 C 0 0 0 0 0 0 2.9921 2.1525 2.3225 C 0 0 0 0 0 0 1.2492 1.8909 0.2265 S 0 0 0 0 0 0 -0.2134 1.7622 0.3146 O 0 0 0 0 0 0 2.0585 0.6831 -0.0115 O 0 0 0 0 0 0 1.5744 2.9432 -1.0892 N 0 0 0 0 0 0 2.7840 3.3129 -1.5461 C 0 0 0 0 0 0 3.6821 2.3429 -2.0388 C 0 0 0 0 0 0 4.9433 2.7242 -2.5363 C 0 0 0 0 0 0 5.3261 4.0823 -2.5579 C 0 0 0 0 0 0 4.4219 5.0522 -2.0698 C 0 0 0 0 0 0 3.1585 4.6782 -1.5657 C 0 0 0 0 0 0 2.3185 5.6567 -1.1042 O 0 0 0 0 0 0 6.6734 4.4843 -3.0974 C 0 0 0 0 0 0 6.9878 5.6957 -3.1125 O 0 0 0 0 0 0 0.1990 4.6613 1.4703 C 0 0 0 0 0 0 -0.6986 5.2455 2.1221 O 0 0 0 0 0 0 1.1026 5.5417 4.0500 N 0 0 0 0 0 0 1.3137 6.2588 5.1623 C 0 0 0 0 0 0 2.2069 6.0531 5.9858 O 0 0 0 0 0 0 0.3303 7.4126 5.3805 C 0 0 0 0 0 0 0.1339 7.7779 6.8639 C 0 0 0 0 0 0 -0.9082 8.8894 7.0602 C 0 0 0 0 0 0 -1.1067 9.2605 8.5364 C 0 0 0 0 0 0 -2.1516 10.3668 8.7227 C 0 0 0 0 0 0 -2.3435 10.7885 10.6588 Br 0 0 0 0 0 0 4.3323 2.2099 4.0125 H 0 0 0 0 0 0 3.2590 4.1506 5.0497 H 0 0 0 0 0 0 3.4514 1.2757 1.8913 H 0 0 0 0 0 0 0.9869 3.7579 -0.8628 H 0 0 0 0 0 0 3.4069 1.2996 -2.0460 H 0 0 0 0 0 0 5.6289 1.9790 -2.9126 H 0 0 0 0 0 0 4.7115 6.0927 -2.0868 H 0 0 0 0 0 0 1.5298 5.3543 -0.6226 H 0 0 0 0 0 0 0.2893 5.7997 3.4771 H 0 0 0 0 0 0 0.6985 8.2749 4.8242 H 0 0 0 0 0 0 -0.6299 7.1421 4.9376 H 0 0 0 0 0 0 -0.1684 6.8869 7.4164 H 0 0 0 0 0 0 1.0890 8.0916 7.2884 H 0 0 0 0 0 0 -0.6005 9.7728 6.4990 H 0 0 0 0 0 0 -1.8595 8.5685 6.6330 H 0 0 0 0 0 0 -1.4113 8.3762 9.0978 H 0 0 0 0 0 0 -0.1561 9.5839 8.9629 H 0 0 0 0 0 0 -1.8602 11.2824 8.2069 H 0 0 0 0 0 0 -3.1286 10.0601 8.3473 H 0 0 0 0 0 0 7.4434 3.5904 -3.5191 O 0 5 0 0 0 0 0.2979 4.7999 0.2301 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 22 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 33 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC04048353 > -45.2946 > 7.39689e-05 > 1 $$$$ ZINC04048382 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.0259 1.9204 3.4583 C 0 0 0 0 0 0 2.2631 2.8151 4.2256 C 0 0 0 0 0 0 1.2061 3.5522 3.6369 C 0 0 0 0 0 0 0.9169 3.3965 2.2433 C 0 0 0 0 0 0 1.6573 2.4336 1.5004 C 0 0 0 0 0 0 2.7151 1.7218 2.1040 C 0 0 0 0 0 0 1.2533 1.9658 -0.1988 S 0 0 0 0 0 0 -0.1971 1.7665 -0.3402 O 0 0 0 0 0 0 2.1661 0.8938 -0.6328 O 0 0 0 0 0 0 1.6574 3.3400 -1.1433 N 0 0 0 0 0 0 2.8846 3.8564 -1.3324 C 0 0 0 0 0 0 3.8922 3.0823 -1.9452 C 0 0 0 0 0 0 5.1741 3.6225 -2.1648 C 0 0 0 0 0 0 5.4695 4.9487 -1.7834 C 0 0 0 0 0 0 4.4564 5.7238 -1.1754 C 0 0 0 0 0 0 3.1709 5.1887 -0.9480 C 0 0 0 0 0 0 2.2237 5.9811 -0.3557 O 0 0 0 0 0 0 6.8401 5.5229 -2.0277 C 0 0 0 0 0 0 7.0766 6.7040 -1.6877 O 0 0 0 0 0 0 -0.1217 4.2675 1.5700 C 0 0 0 0 0 0 -1.1320 4.6200 2.2228 O 0 0 0 0 0 0 0.4007 4.4555 4.3901 N 0 0 0 0 0 0 0.4328 4.8567 5.6689 C 0 0 0 0 0 0 1.2446 4.4763 6.5145 O 0 0 0 0 0 0 -0.6529 5.8655 6.0550 C 0 0 0 0 0 0 -0.9535 5.8952 7.5665 C 0 0 0 0 0 0 -2.1137 6.8369 7.9337 C 0 0 0 0 0 0 -1.8314 8.3196 7.6699 C 0 0 0 0 0 0 -2.7895 9.0920 8.5866 C 0 0 0 0 0 0 -3.2798 8.0918 9.6447 C 0 0 0 0 0 0 -2.4724 6.8107 9.4200 C 0 0 0 0 0 0 3.8373 1.3728 3.9134 H 0 0 0 0 0 0 2.5160 2.9244 5.2680 H 0 0 0 0 0 0 3.2816 1.0085 1.5244 H 0 0 0 0 0 0 0.9963 4.0459 -0.7894 H 0 0 0 0 0 0 3.6866 2.0705 -2.2587 H 0 0 0 0 0 0 5.9436 3.0270 -2.6341 H 0 0 0 0 0 0 4.6790 6.7397 -0.8841 H 0 0 0 0 0 0 1.4051 5.5373 -0.0757 H 0 0 0 0 0 0 -0.3579 4.8267 3.8047 H 0 0 0 0 0 0 -0.3295 6.8484 5.7123 H 0 0 0 0 0 0 -1.5634 5.6258 5.5033 H 0 0 0 0 0 0 -1.1955 4.8840 7.8971 H 0 0 0 0 0 0 -0.0535 6.1828 8.1122 H 0 0 0 0 0 0 -3.0000 6.5470 7.3658 H 0 0 0 0 0 0 -0.8007 8.5550 7.9400 H 0 0 0 0 0 0 -1.9592 8.5843 6.6193 H 0 0 0 0 0 0 -3.6348 9.4803 8.0169 H 0 0 0 0 0 0 -2.2849 9.9452 9.0414 H 0 0 0 0 0 0 -4.3405 7.8889 9.4905 H 0 0 0 0 0 0 -3.1638 8.4722 10.6601 H 0 0 0 0 0 0 -3.0246 5.9130 9.7005 H 0 0 0 0 0 0 -1.5629 6.8405 10.0222 H 0 0 0 0 0 0 7.7078 4.7988 -2.5688 O 0 5 0 0 0 0 0.1181 4.7380 0.4348 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 22 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 34 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 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC04048382 > -26.725 > 7.56947e-05 > 1 $$$$ ZINC04048394 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -1.3105 8.7729 4.4744 C 0 0 0 0 0 0 -0.9979 8.0187 5.7558 C 0 0 0 0 0 0 -1.5775 8.2675 6.8142 O 0 0 0 0 0 0 -0.0487 7.1040 5.5838 O 0 0 0 0 0 0 0.3129 6.2266 6.6428 C 0 0 0 0 0 0 1.0979 5.0392 6.0776 C 0 0 0 0 0 0 1.8476 4.4041 6.8215 O 0 0 0 0 0 0 0.8750 4.7631 4.7834 N 0 0 0 0 0 0 1.3943 3.7867 3.8879 C 0 0 0 0 0 0 2.2679 2.7601 4.3220 C 0 0 0 0 0 0 2.7526 1.8040 3.4151 C 0 0 0 0 0 0 2.3383 1.8411 2.0742 C 0 0 0 0 0 0 1.4555 2.8454 1.6244 C 0 0 0 0 0 0 1.0039 3.8618 2.5129 C 0 0 0 0 0 0 0.1676 5.0194 2.0106 C 0 0 0 0 0 0 -0.7077 5.5072 2.7633 O 0 0 0 0 0 0 0.8763 2.6902 -0.0810 S 0 0 0 0 0 0 -0.5841 2.8541 -0.1397 O 0 0 0 0 0 0 1.4853 1.4944 -0.6890 O 0 0 0 0 0 0 1.5584 4.0352 -0.8995 N 0 0 0 0 0 0 2.8655 4.2701 -1.1120 C 0 0 0 0 0 0 3.6344 3.3607 -1.8682 C 0 0 0 0 0 0 4.9999 3.6073 -2.1092 C 0 0 0 0 0 0 5.6192 4.7712 -1.6059 C 0 0 0 0 0 0 4.8448 5.6839 -0.8550 C 0 0 0 0 0 0 3.4774 5.4421 -0.6053 C 0 0 0 0 0 0 2.7711 6.3577 0.1286 O 0 0 0 0 0 0 7.0783 5.0319 -1.8719 C 0 0 0 0 0 0 7.6040 6.0742 -1.4205 O 0 0 0 0 0 0 -1.3683 8.0737 3.6378 H 0 0 0 0 0 0 -2.2632 9.2936 4.5583 H 0 0 0 0 0 0 -0.5259 9.4977 4.2619 H 0 0 0 0 0 0 -0.5684 5.8368 7.1555 H 0 0 0 0 0 0 0.9217 6.7577 7.3755 H 0 0 0 0 0 0 0.1996 5.3782 4.3117 H 0 0 0 0 0 0 2.5890 2.6899 5.3491 H 0 0 0 0 0 0 3.4288 1.0327 3.7513 H 0 0 0 0 0 0 2.6886 1.0870 1.3853 H 0 0 0 0 0 0 1.0993 4.8287 -0.4306 H 0 0 0 0 0 0 3.1805 2.4705 -2.2752 H 0 0 0 0 0 0 5.5862 2.9086 -2.6880 H 0 0 0 0 0 0 5.3156 6.5765 -0.4701 H 0 0 0 0 0 0 1.8812 6.0875 0.4123 H 0 0 0 0 0 0 0.4628 5.5577 0.9195 O 0 5 0 0 0 0 7.7265 4.1945 -2.5416 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 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 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 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 28 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 M CHG 2 44 -1 45 -1 M END > ZINC04048394 > -62.8887 > 0.000100879 > 1 $$$$ ZINC04048399 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -1.5908 8.8542 3.7529 C 0 0 0 0 0 0 -1.4174 8.2042 5.1152 C 0 0 0 0 0 0 -1.8283 8.7484 6.1415 O 0 0 0 0 0 0 -0.7832 7.0230 5.0307 O 0 0 0 0 0 0 -0.4682 6.1626 6.1368 C 0 0 0 0 0 0 -1.7464 5.7128 6.8831 C 0 0 0 0 0 0 0.5277 6.8577 7.0951 C 0 0 0 0 0 0 0.2127 4.8957 5.5620 C 0 0 0 0 0 0 0.6637 4.0496 6.3386 O 0 0 0 0 0 0 0.2495 4.7975 4.2233 N 0 0 0 0 0 0 0.7864 3.8283 3.3276 C 0 0 0 0 0 0 1.3907 2.6331 3.7895 C 0 0 0 0 0 0 1.9047 1.6931 2.8820 C 0 0 0 0 0 0 1.7882 1.9197 1.5016 C 0 0 0 0 0 0 1.1769 3.0955 1.0187 C 0 0 0 0 0 0 0.7049 4.0888 1.9224 C 0 0 0 0 0 0 0.1697 5.4082 1.4122 C 0 0 0 0 0 0 -0.7782 5.9542 2.0219 O 0 0 0 0 0 0 0.9550 3.1995 -0.7723 S 0 0 0 0 0 0 -0.4187 3.6157 -1.0932 O 0 0 0 0 0 0 1.4950 1.9787 -1.3958 O 0 0 0 0 0 0 1.9876 4.4780 -1.2663 N 0 0 0 0 0 0 3.3301 4.5024 -1.1907 C 0 0 0 0 0 0 4.0959 3.5509 -1.8965 C 0 0 0 0 0 0 5.5027 3.5781 -1.8354 C 0 0 0 0 0 0 6.1694 4.5618 -1.0743 C 0 0 0 0 0 0 5.4000 5.5182 -0.3743 C 0 0 0 0 0 0 3.9904 5.4953 -0.4268 C 0 0 0 0 0 0 3.2911 6.4442 0.2705 O 0 0 0 0 0 0 7.6740 4.5887 -1.0169 C 0 0 0 0 0 0 8.2430 5.4742 -0.3397 O 0 0 0 0 0 0 -1.9500 8.1192 3.0310 H 0 0 0 0 0 0 -2.3037 9.6756 3.8031 H 0 0 0 0 0 0 -0.6343 9.2345 3.3955 H 0 0 0 0 0 0 -1.5184 4.9657 7.6442 H 0 0 0 0 0 0 -2.2400 6.5413 7.3888 H 0 0 0 0 0 0 -2.4640 5.2694 6.1918 H 0 0 0 0 0 0 1.4226 7.1780 6.5601 H 0 0 0 0 0 0 0.0937 7.7359 7.5708 H 0 0 0 0 0 0 0.8462 6.1866 7.8935 H 0 0 0 0 0 0 -0.2151 5.5644 3.7218 H 0 0 0 0 0 0 1.4821 2.4157 4.8415 H 0 0 0 0 0 0 2.3753 0.7918 3.2445 H 0 0 0 0 0 0 2.1593 1.1827 0.8052 H 0 0 0 0 0 0 1.5639 5.2914 -0.7981 H 0 0 0 0 0 0 3.6096 2.7969 -2.4959 H 0 0 0 0 0 0 6.0861 2.8474 -2.3762 H 0 0 0 0 0 0 5.9077 6.2735 0.2075 H 0 0 0 0 0 0 2.3303 6.3091 0.3364 H 0 0 0 0 0 0 0.7735 5.9932 0.4842 O 0 5 0 0 0 0 8.3157 3.7205 -1.6528 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC04048399 > -59.3596 > 0.000112895 > 1 $$$$ ZINC04048424 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.0676 2.0619 3.4458 C 0 0 0 0 0 0 2.2590 2.9305 4.1961 C 0 0 0 0 0 0 1.1475 3.5761 3.6008 C 0 0 0 0 0 0 0.8415 3.3457 2.2216 C 0 0 0 0 0 0 1.6333 2.4098 1.4981 C 0 0 0 0 0 0 2.7485 1.7948 2.1050 C 0 0 0 0 0 0 1.2316 1.8558 -0.1752 S 0 0 0 0 0 0 -0.2040 1.5536 -0.2796 O 0 0 0 0 0 0 2.2082 0.8341 -0.5910 O 0 0 0 0 0 0 1.5231 3.2210 -1.1725 N 0 0 0 0 0 0 2.7090 3.8118 -1.4024 C 0 0 0 0 0 0 3.7539 3.0874 -2.0133 C 0 0 0 0 0 0 4.9933 3.7034 -2.2736 C 0 0 0 0 0 0 5.2076 5.0566 -1.9355 C 0 0 0 0 0 0 4.1569 5.7816 -1.3297 C 0 0 0 0 0 0 2.9137 5.1708 -1.0617 C 0 0 0 0 0 0 1.9274 5.9165 -0.4726 O 0 0 0 0 0 0 6.5331 5.7112 -2.2224 C 0 0 0 0 0 0 6.6975 6.9146 -1.9203 O 0 0 0 0 0 0 -0.2689 4.1158 1.5412 C 0 0 0 0 0 0 -1.2903 4.4146 2.2029 O 0 0 0 0 0 0 0.2944 4.4431 4.3423 N 0 0 0 0 0 0 0.4348 5.0558 5.5267 C 0 0 0 0 0 0 1.3487 4.8509 6.3287 O 0 0 0 0 0 0 -0.6960 5.9799 5.8962 C 0 0 0 0 0 0 -1.4733 6.6252 4.9047 C 0 0 0 0 0 0 -2.5185 7.4960 5.2687 C 0 0 0 0 0 0 -2.7997 7.7474 6.6309 C 0 0 0 0 0 0 -2.0179 7.1171 7.6195 C 0 0 0 0 0 0 -0.9738 6.2439 7.2557 C 0 0 0 0 0 0 -3.8256 8.6022 7.0278 N 0 0 0 0 0 0 -4.6644 9.2832 6.4619 C 0 0 0 0 0 0 -5.5163 9.9824 6.0482 O 0 0 0 0 0 0 3.9210 1.5851 3.9040 H 0 0 0 0 0 0 2.5151 3.0891 5.2318 H 0 0 0 0 0 0 3.3524 1.1012 1.5393 H 0 0 0 0 0 0 0.8210 3.8924 -0.8309 H 0 0 0 0 0 0 3.6097 2.0554 -2.2935 H 0 0 0 0 0 0 5.7917 3.1458 -2.7411 H 0 0 0 0 0 0 4.3176 6.8180 -1.0715 H 0 0 0 0 0 0 1.1427 5.4295 -0.1691 H 0 0 0 0 0 0 -0.5403 4.6867 3.7975 H 0 0 0 0 0 0 -1.2817 6.4585 3.8519 H 0 0 0 0 0 0 -3.0952 7.9626 4.4833 H 0 0 0 0 0 0 -2.2155 7.3021 8.6648 H 0 0 0 0 0 0 -0.3790 5.7702 8.0237 H 0 0 0 0 0 0 7.4369 5.0292 -2.7592 O 0 5 0 0 0 0 -0.0822 4.5671 0.3886 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 22 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 36 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 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 31 32 2 0 0 0 32 33 2 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC04048424 > -37.8479 > 9.13289e-05 > 1 $$$$ ZINC04048425 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 3.5241 2.6454 3.6999 C 0 0 0 0 0 0 2.9699 3.7624 4.3452 C 0 0 0 0 0 0 1.8741 4.4521 3.7733 C 0 0 0 0 0 0 1.3161 4.0134 2.5310 C 0 0 0 0 0 0 1.8532 2.8422 1.9254 C 0 0 0 0 0 0 2.9611 2.1829 2.4994 C 0 0 0 0 0 0 1.1245 2.0534 0.4712 S 0 0 0 0 0 0 -0.3357 1.9609 0.6211 O 0 0 0 0 0 0 1.8878 0.8345 0.1513 O 0 0 0 0 0 0 1.4201 3.1467 -0.8181 N 0 0 0 0 0 0 2.6170 3.5013 -1.3186 C 0 0 0 0 0 0 3.4651 2.5270 -1.8858 C 0 0 0 0 0 0 4.7107 2.8940 -2.4310 C 0 0 0 0 0 0 5.1274 4.2423 -2.4267 C 0 0 0 0 0 0 4.2734 5.2168 -1.8633 C 0 0 0 0 0 0 3.0261 4.8570 -1.3111 C 0 0 0 0 0 0 2.2350 5.8397 -0.7779 O 0 0 0 0 0 0 6.4570 4.6296 -3.0185 C 0 0 0 0 0 0 6.8014 5.8328 -3.0098 O 0 0 0 0 0 0 0.2150 4.8070 1.8599 C 0 0 0 0 0 0 -0.6323 5.3926 2.5749 O 0 0 0 0 0 0 1.2816 5.5748 4.4134 N 0 0 0 0 0 0 1.7286 6.4162 5.3545 C 0 0 0 0 0 0 2.7727 6.2877 5.9968 O 0 0 0 0 0 0 0.8134 7.6110 5.6168 C 0 0 0 0 0 0 -0.3081 7.1838 6.3794 O 0 0 0 0 0 0 -1.3456 8.1510 6.4050 C 0 0 0 0 0 0 -2.4841 7.6696 7.3042 C 0 0 0 0 0 0 -2.4099 6.7153 8.0776 O 0 0 0 0 0 0 -3.9822 8.6899 7.1687 Cl 0 0 0 0 0 0 4.3688 2.1328 4.1347 H 0 0 0 0 0 0 3.4028 4.0790 5.2816 H 0 0 0 0 0 0 3.3701 1.3057 2.0208 H 0 0 0 0 0 0 0.8664 3.9676 -0.5350 H 0 0 0 0 0 0 3.1625 1.4917 -1.9147 H 0 0 0 0 0 0 5.3578 2.1455 -2.8647 H 0 0 0 0 0 0 4.5890 6.2497 -1.8601 H 0 0 0 0 0 0 1.4624 5.5399 -0.2691 H 0 0 0 0 0 0 0.3911 5.8221 3.9648 H 0 0 0 0 0 0 1.3590 8.3906 6.1498 H 0 0 0 0 0 0 0.5008 8.0252 4.6559 H 0 0 0 0 0 0 -0.9733 9.1028 6.7860 H 0 0 0 0 0 0 -1.7328 8.3159 5.3982 H 0 0 0 0 0 0 7.1823 3.7321 -3.5067 O 0 5 0 0 0 0 0.2585 4.9883 0.6220 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 22 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 33 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 2 44 -1 45 -1 M END > ZINC04048425 > -31.8095 > 0.000127045 > 1 $$$$ ZINC04048427 3D Structure written by MMmdl. 60 61 0 0 1 0 999 V2000 -1.5473 14.8945 10.5370 C 0 0 0 0 0 0 -0.7741 13.8198 10.0347 O 0 0 0 0 0 0 -1.3976 12.7054 9.6332 C 0 0 0 0 0 0 -2.6140 12.5174 9.6781 O 0 0 0 0 0 0 -0.4189 11.6538 9.1091 C 0 0 0 0 0 0 -1.1024 10.4204 8.4924 C 0 0 0 0 0 0 -0.0836 9.3862 7.9913 C 0 0 0 0 0 0 -0.7482 8.1688 7.3334 C 0 0 0 0 0 0 0.2800 7.1300 6.8599 C 0 0 0 0 0 0 -0.3701 5.9237 6.1589 C 0 0 0 0 0 0 0.6648 4.8980 5.6898 C 0 0 0 0 0 0 1.5191 4.5014 6.4838 O 0 0 0 0 0 0 0.5419 4.4952 4.4168 N 0 0 0 0 0 0 1.3002 3.5990 3.6084 C 0 0 0 0 0 0 2.3567 2.8179 4.1383 C 0 0 0 0 0 0 3.0734 1.9323 3.3178 C 0 0 0 0 0 0 2.7157 1.7871 1.9683 C 0 0 0 0 0 0 1.6557 2.5416 1.4232 C 0 0 0 0 0 0 0.9609 3.4941 2.2215 C 0 0 0 0 0 0 -0.0816 4.4068 1.6128 C 0 0 0 0 0 0 -1.0635 4.7537 2.3105 O 0 0 0 0 0 0 1.1892 2.1421 -0.2773 S 0 0 0 0 0 0 -0.2687 1.9767 -0.3794 O 0 0 0 0 0 0 2.0654 1.0682 -0.7771 O 0 0 0 0 0 0 1.5927 3.5408 -1.1856 N 0 0 0 0 0 0 2.8239 4.0401 -1.3937 C 0 0 0 0 0 0 3.7977 3.2684 -2.0620 C 0 0 0 0 0 0 5.0833 3.7914 -2.3011 C 0 0 0 0 0 0 5.4161 5.0978 -1.8839 C 0 0 0 0 0 0 4.4368 5.8707 -1.2203 C 0 0 0 0 0 0 3.1480 5.3527 -0.9731 C 0 0 0 0 0 0 2.2344 6.1422 -0.3266 O 0 0 0 0 0 0 6.7904 5.6538 -2.1489 C 0 0 0 0 0 0 7.0603 6.8177 -1.7760 O 0 0 0 0 0 0 -2.2503 15.2517 9.7833 H 0 0 0 0 0 0 -2.1099 14.5884 11.4200 H 0 0 0 0 0 0 -0.8962 15.7225 10.8164 H 0 0 0 0 0 0 0.2227 11.3471 9.9348 H 0 0 0 0 0 0 0.2251 12.1269 8.3677 H 0 0 0 0 0 0 -1.7404 10.7343 7.6646 H 0 0 0 0 0 0 -1.7604 9.9560 9.2286 H 0 0 0 0 0 0 0.5379 9.0537 8.8239 H 0 0 0 0 0 0 0.5902 9.8565 7.2733 H 0 0 0 0 0 0 -1.3480 8.4972 6.4830 H 0 0 0 0 0 0 -1.4384 7.7009 8.0365 H 0 0 0 0 0 0 0.8681 6.7842 7.7115 H 0 0 0 0 0 0 0.9861 7.6002 6.1731 H 0 0 0 0 0 0 -0.9612 6.2643 5.3067 H 0 0 0 0 0 0 -1.0589 5.4191 6.8360 H 0 0 0 0 0 0 -0.2375 4.8889 3.8751 H 0 0 0 0 0 0 2.6434 2.8854 5.1755 H 0 0 0 0 0 0 3.8854 1.3514 3.7282 H 0 0 0 0 0 0 3.2473 1.0817 1.3473 H 0 0 0 0 0 0 0.9568 4.2464 -0.7874 H 0 0 0 0 0 0 3.5628 2.2722 -2.4035 H 0 0 0 0 0 0 5.8267 3.1979 -2.8129 H 0 0 0 0 0 0 4.6881 6.8715 -0.9014 H 0 0 0 0 0 0 1.4163 5.7045 -0.0361 H 0 0 0 0 0 0 0.1305 4.9119 0.4871 O 0 5 0 0 0 0 7.6274 4.9324 -2.7397 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 52 1 0 0 0 17 18 2 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 59 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC04048427 > -49.7439 > 9.59067e-05 > 1 $$$$ ZINC04048428 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -1.7783 6.8535 4.2863 C 0 0 0 0 0 0 -0.8730 6.6204 5.5231 C 0 0 0 0 0 0 -1.7540 6.1527 6.7065 C 0 0 0 0 0 0 0.2531 5.5795 5.2859 C 0 0 0 0 0 0 0.9607 5.2333 6.2357 O 0 0 0 0 0 0 0.3638 5.0758 4.0445 N 0 0 0 0 0 0 1.2289 4.1005 3.4663 C 0 0 0 0 0 0 2.3097 3.5315 4.1846 C 0 0 0 0 0 0 3.1322 2.5599 3.5922 C 0 0 0 0 0 0 2.8615 2.1177 2.2880 C 0 0 0 0 0 0 1.7880 2.6657 1.5556 C 0 0 0 0 0 0 0.9884 3.7042 2.1114 C 0 0 0 0 0 0 -0.0605 4.4054 1.2762 C 0 0 0 0 0 0 -1.1050 4.8153 1.8332 O 0 0 0 0 0 0 1.4438 1.8981 -0.0449 S 0 0 0 0 0 0 0.0053 1.6209 -0.1773 O 0 0 0 0 0 0 2.4047 0.8043 -0.2705 O 0 0 0 0 0 0 1.8227 3.1052 -1.2035 N 0 0 0 0 0 0 3.0365 3.6254 -1.4569 C 0 0 0 0 0 0 4.0799 2.7954 -1.9179 C 0 0 0 0 0 0 5.3490 3.3351 -2.2033 C 0 0 0 0 0 0 5.5955 4.7151 -2.0408 C 0 0 0 0 0 0 4.5466 5.5450 -1.5848 C 0 0 0 0 0 0 3.2735 5.0115 -1.2927 C 0 0 0 0 0 0 2.2900 5.8576 -0.8535 O 0 0 0 0 0 0 6.9530 5.2868 -2.3543 C 0 0 0 0 0 0 7.1462 6.5149 -2.2099 O 0 0 0 0 0 0 -0.1220 7.9245 5.8815 C 0 0 0 0 0 0 -0.2078 8.4867 6.9750 O 0 0 0 0 0 0 0.8630 8.6536 4.5303 Cl 0 0 0 0 0 0 -2.3309 5.9500 4.0230 H 0 0 0 0 0 0 -2.5115 7.6378 4.4724 H 0 0 0 0 0 0 -1.2158 7.1471 3.3978 H 0 0 0 0 0 0 -1.1707 6.0141 7.6184 H 0 0 0 0 0 0 -2.5421 6.8730 6.9258 H 0 0 0 0 0 0 -2.2315 5.1985 6.4811 H 0 0 0 0 0 0 -0.3615 5.3558 3.3737 H 0 0 0 0 0 0 2.5397 3.8325 5.1939 H 0 0 0 0 0 0 3.9592 2.1408 4.1451 H 0 0 0 0 0 0 3.4736 1.3452 1.8470 H 0 0 0 0 0 0 1.1308 3.8366 -0.9871 H 0 0 0 0 0 0 3.9119 1.7395 -2.0631 H 0 0 0 0 0 0 6.1460 2.6969 -2.5557 H 0 0 0 0 0 0 4.7319 6.6019 -1.4610 H 0 0 0 0 0 0 1.4773 5.4391 -0.5229 H 0 0 0 0 0 0 0.1996 4.6935 0.0860 O 0 5 0 0 0 0 7.8536 4.5129 -2.7543 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 2 46 -1 47 -1 M END > ZINC04048428 > -35.2821 > 5.61866e-05 > 1 $$$$ ZINC04048434 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.0858 2.0420 3.4289 C 0 0 0 0 0 0 2.2682 2.8951 4.1874 C 0 0 0 0 0 0 1.1439 3.5240 3.5993 C 0 0 0 0 0 0 0.8324 3.2951 2.2214 C 0 0 0 0 0 0 1.6363 2.3763 1.4892 C 0 0 0 0 0 0 2.7639 1.7762 2.0883 C 0 0 0 0 0 0 1.2396 1.8300 -0.1874 S 0 0 0 0 0 0 -0.1918 1.5081 -0.2915 O 0 0 0 0 0 0 2.2306 0.8269 -0.6139 O 0 0 0 0 0 0 1.5100 3.2091 -1.1714 N 0 0 0 0 0 0 2.6858 3.8265 -1.3837 C 0 0 0 0 0 0 3.7515 3.1293 -1.9905 C 0 0 0 0 0 0 4.9816 3.7721 -2.2291 C 0 0 0 0 0 0 5.1657 5.1251 -1.8728 C 0 0 0 0 0 0 4.0941 5.8229 -1.2720 C 0 0 0 0 0 0 2.8601 5.1852 -1.0256 C 0 0 0 0 0 0 1.8535 5.9051 -0.4389 O 0 0 0 0 0 0 6.4818 5.8082 -2.1346 C 0 0 0 0 0 0 6.6191 7.0104 -1.8149 O 0 0 0 0 0 0 -0.2958 4.0514 1.5529 C 0 0 0 0 0 0 -1.3109 4.3430 2.2286 O 0 0 0 0 0 0 0.2819 4.3768 4.3442 N 0 0 0 0 0 0 0.4166 4.9946 5.5248 C 0 0 0 0 0 0 1.3203 4.7929 6.3374 O 0 0 0 0 0 0 -0.7181 5.9174 5.8808 C 0 0 0 0 0 0 -1.4747 6.5727 4.8816 C 0 0 0 0 0 0 -2.5187 7.4457 5.2394 C 0 0 0 0 0 0 -2.8229 7.6836 6.5941 C 0 0 0 0 0 0 -2.0731 7.0342 7.6080 C 0 0 0 0 0 0 -1.0197 6.1684 7.2374 C 0 0 0 0 0 0 -2.3536 7.2390 9.0389 N 0 3 0 0 0 0 -1.3964 7.4200 9.7857 O 0 0 0 0 0 0 -3.5154 7.1722 9.4279 O 0 5 0 0 0 0 -4.0897 8.8061 6.9564 Cl 0 0 0 0 0 0 3.9495 1.5771 3.8800 H 0 0 0 0 0 0 2.5271 3.0560 5.2222 H 0 0 0 0 0 0 3.3767 1.0958 1.5160 H 0 0 0 0 0 0 0.7917 3.8626 -0.8302 H 0 0 0 0 0 0 3.6308 2.0979 -2.2836 H 0 0 0 0 0 0 5.7963 3.2354 -2.6930 H 0 0 0 0 0 0 4.2318 6.8592 -1.0001 H 0 0 0 0 0 0 1.0768 5.3983 -0.1473 H 0 0 0 0 0 0 -0.5538 4.6099 3.7947 H 0 0 0 0 0 0 -1.2648 6.4164 3.8300 H 0 0 0 0 0 0 -3.0843 7.9392 4.4623 H 0 0 0 0 0 0 -0.4389 5.6828 8.0091 H 0 0 0 0 0 0 7.4049 5.1503 -2.6683 O 0 5 0 0 0 0 -0.1290 4.5062 0.3991 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 22 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 37 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 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 34 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 46 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 4 31 1 33 -1 47 -1 48 -1 M END > ZINC04048434 > -34.0176 > 7.33126e-05 > 1 $$$$ ZINC04048435 3D Structure written by MMmdl. 60 61 0 0 1 0 999 V2000 -2.4647 1.1509 -1.2821 C 0 0 0 0 0 0 -2.1997 1.4046 0.2156 C 0 0 1 0 0 0 -2.8815 0.7532 0.7611 H 0 0 0 0 0 0 -0.7502 1.0087 0.5971 C 0 0 0 0 0 0 -0.5033 -0.5032 0.5941 C 0 0 0 0 0 0 -1.1804 -1.2226 1.3302 O 0 0 0 0 0 0 0.4602 -0.9271 -0.2366 N 0 0 0 0 0 0 0.9781 -2.2195 -0.5404 C 0 0 0 0 0 0 0.4622 -3.3966 0.0557 C 0 0 0 0 0 0 0.9839 -4.6563 -0.2791 C 0 0 0 0 0 0 1.9994 -4.7571 -1.2429 C 0 0 0 0 0 0 2.5186 -3.5997 -1.8598 C 0 0 0 0 0 0 2.0517 -2.3083 -1.4834 C 0 0 0 0 0 0 2.7015 -1.0559 -2.0316 C 0 0 0 0 0 0 3.9477 -1.0130 -2.1433 O 0 0 0 0 0 0 3.7016 -3.8764 -3.1988 S 0 0 0 0 0 0 3.9025 -5.3257 -3.3716 O 0 0 0 0 0 0 3.3432 -3.0627 -4.3705 O 0 0 0 0 0 0 5.1901 -3.2615 -2.6071 N 0 0 0 0 0 0 5.9022 -3.7339 -1.5687 C 0 0 0 0 0 0 6.4049 -5.0517 -1.5955 C 0 0 0 0 0 0 7.1682 -5.5473 -0.5207 C 0 0 0 0 0 0 7.4496 -4.7321 0.5963 C 0 0 0 0 0 0 6.9499 -3.4106 0.6177 C 0 0 0 0 0 0 6.1808 -2.9078 -0.4530 C 0 0 0 0 0 0 5.7200 -1.6199 -0.3843 O 0 0 0 0 0 0 8.2724 -5.2658 1.7392 C 0 0 0 0 0 0 8.5151 -4.5219 2.7160 O 0 0 0 0 0 0 -2.5091 2.8812 0.5821 C 0 0 0 0 0 0 -3.2308 3.1383 1.9342 C 0 0 0 0 0 0 -2.4610 2.5281 3.1205 C 0 0 0 0 0 0 -3.3208 4.6612 2.1482 C 0 0 0 0 0 0 -4.6646 2.5714 1.9048 C 0 0 0 0 0 0 -1.8051 1.7522 -1.9093 H 0 0 0 0 0 0 -2.3008 0.1054 -1.5465 H 0 0 0 0 0 0 -3.4938 1.3905 -1.5494 H 0 0 0 0 0 0 -0.5069 1.3542 1.5999 H 0 0 0 0 0 0 -0.0389 1.5049 -0.0660 H 0 0 0 0 0 0 0.9108 -0.2160 -0.8256 H 0 0 0 0 0 0 -0.3326 -3.3594 0.7834 H 0 0 0 0 0 0 0.5922 -5.5461 0.1899 H 0 0 0 0 0 0 2.3758 -5.7295 -1.5231 H 0 0 0 0 0 0 4.9816 -2.2584 -2.5024 H 0 0 0 0 0 0 6.2154 -5.6896 -2.4449 H 0 0 0 0 0 0 7.5516 -6.5569 -0.5443 H 0 0 0 0 0 0 7.1650 -2.7838 1.4706 H 0 0 0 0 0 0 5.0707 -1.3584 -1.0591 H 0 0 0 0 0 0 -1.5787 3.4507 0.5464 H 0 0 0 0 0 0 -3.1238 3.3210 -0.2047 H 0 0 0 0 0 0 -1.4389 2.9052 3.1685 H 0 0 0 0 0 0 -2.9400 2.7642 4.0709 H 0 0 0 0 0 0 -2.4083 1.4406 3.0531 H 0 0 0 0 0 0 -3.8683 5.1461 1.3392 H 0 0 0 0 0 0 -3.8298 4.9056 3.0811 H 0 0 0 0 0 0 -2.3299 5.1155 2.1897 H 0 0 0 0 0 0 -4.6757 1.4844 1.8284 H 0 0 0 0 0 0 -5.2108 2.8289 2.8126 H 0 0 0 0 0 0 -5.2308 2.9635 1.0594 H 0 0 0 0 0 0 1.9937 -0.0389 -2.2207 O 0 5 0 0 0 0 8.6941 -6.4441 1.6779 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 59 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 60 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC04048435 > 2_R_4_29_1_3 > -35.766 > 0.000104796 > 1 > 2_R_4_29_1_3 $$$$ ZINC04048437 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.5299 7.6013 6.7340 C 0 0 0 0 0 0 -3.2087 6.8676 6.5683 C 0 0 0 0 0 0 -2.8508 6.4336 5.2739 C 0 0 0 0 0 0 -1.6567 5.7242 5.0572 C 0 0 0 0 0 0 -0.7999 5.4221 6.1391 C 0 0 0 0 0 0 -1.1518 5.8691 7.4310 C 0 0 0 0 0 0 -2.3428 6.5940 7.6658 C 0 0 0 0 0 0 -2.6408 7.0323 9.0466 N 0 3 0 0 0 0 -2.3137 6.2887 9.9668 O 0 0 0 0 0 0 -3.1808 8.1209 9.2223 O 0 5 0 0 0 0 0.4894 4.6749 5.9300 C 0 0 0 0 0 0 1.4149 4.8098 6.7327 O 0 0 0 0 0 0 0.4840 3.8312 4.8886 N 0 0 0 0 0 0 1.4971 3.0226 4.2992 C 0 0 0 0 0 0 2.7110 2.7353 4.9701 C 0 0 0 0 0 0 3.6815 1.9162 4.3712 C 0 0 0 0 0 0 3.4309 1.3410 3.1152 C 0 0 0 0 0 0 2.2194 1.5966 2.4389 C 0 0 0 0 0 0 1.2514 2.4777 2.9987 C 0 0 0 0 0 0 0.0126 2.8692 2.2225 C 0 0 0 0 0 0 -1.0500 3.0868 2.8504 O 0 0 0 0 0 0 1.9487 0.6673 0.9122 S 0 0 0 0 0 0 0.6037 0.0721 0.9116 O 0 0 0 0 0 0 3.1134 -0.1999 0.6638 O 0 0 0 0 0 0 1.9665 1.8494 -0.3312 N 0 0 0 0 0 0 3.0097 2.6125 -0.7024 C 0 0 0 0 0 0 4.1869 2.0112 -1.1951 C 0 0 0 0 0 0 5.2772 2.8039 -1.6026 C 0 0 0 0 0 0 5.2075 4.2116 -1.5326 C 0 0 0 0 0 0 4.0247 4.8113 -1.0447 C 0 0 0 0 0 0 2.9296 4.0244 -0.6305 C 0 0 0 0 0 0 1.8059 4.6539 -0.1647 O 0 0 0 0 0 0 6.3744 5.0538 -1.9760 C 0 0 0 0 0 0 6.2864 6.3006 -1.9113 O 0 0 0 0 0 0 -4.3550 8.6635 6.9073 H 0 0 0 0 0 0 -5.1508 7.5052 5.8430 H 0 0 0 0 0 0 -5.0963 7.1980 7.5737 H 0 0 0 0 0 0 -3.4916 6.6339 4.4268 H 0 0 0 0 0 0 -1.4141 5.4093 4.0490 H 0 0 0 0 0 0 -0.4904 5.6555 8.2590 H 0 0 0 0 0 0 -0.3768 3.7980 4.3304 H 0 0 0 0 0 0 2.9232 3.1370 5.9485 H 0 0 0 0 0 0 4.6099 1.7135 4.8834 H 0 0 0 0 0 0 4.1651 0.6857 2.6711 H 0 0 0 0 0 0 1.1397 2.4181 -0.1009 H 0 0 0 0 0 0 4.2592 0.9373 -1.2712 H 0 0 0 0 0 0 6.1775 2.3405 -1.9791 H 0 0 0 0 0 0 3.9680 5.8886 -0.9917 H 0 0 0 0 0 0 1.1351 4.0853 0.2498 H 0 0 0 0 0 0 0.1097 3.1168 0.9995 O 0 5 0 0 0 0 7.4038 4.4792 -2.4004 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 40 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 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 33 34 2 0 0 0 33 51 1 0 0 0 M CHG 4 8 1 10 -1 50 -1 51 -1 M END > ZINC04048437 > -26.097 > 8.53562e-05 > 1 $$$$ ZINC04048440 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -0.3274 8.4977 4.0020 C 0 0 0 0 0 0 -0.5143 7.3600 5.0161 C 0 0 1 0 0 0 -1.4532 6.8454 4.7977 H 0 0 0 0 0 0 0.6549 6.3601 4.9207 C 0 0 0 0 0 0 1.6544 6.5021 5.6307 O 0 0 0 0 0 0 0.4751 5.3725 4.0346 N 0 0 0 0 0 0 1.3463 4.3616 3.5457 C 0 0 0 0 0 0 2.4782 3.9353 4.2807 C 0 0 0 0 0 0 3.3095 2.9195 3.7820 C 0 0 0 0 0 0 2.9916 2.2916 2.5666 C 0 0 0 0 0 0 1.8526 2.6848 1.8319 C 0 0 0 0 0 0 1.0328 3.7554 2.2884 C 0 0 0 0 0 0 -0.1152 4.2772 1.4504 C 0 0 0 0 0 0 -1.1316 4.7269 2.0313 O 0 0 0 0 0 0 1.4635 1.6890 0.3743 S 0 0 0 0 0 0 0.0414 1.3137 0.3807 O 0 0 0 0 0 0 2.4799 0.6327 0.2274 O 0 0 0 0 0 0 1.6884 2.7484 -0.9567 N 0 0 0 0 0 0 2.8437 3.3082 -1.3574 C 0 0 0 0 0 0 3.9230 2.4944 -1.7612 C 0 0 0 0 0 0 5.1286 3.0736 -2.2022 C 0 0 0 0 0 0 5.2743 4.4762 -2.2553 C 0 0 0 0 0 0 4.1897 5.2888 -1.8557 C 0 0 0 0 0 0 2.9801 4.7167 -1.4086 C 0 0 0 0 0 0 1.9586 5.5481 -1.0330 O 0 0 0 0 0 0 6.5632 5.0894 -2.7355 C 0 0 0 0 0 0 6.6660 6.3360 -2.7814 O 0 0 0 0 0 0 -0.5755 7.9525 6.3160 O 0 0 0 0 0 0 -1.0184 7.2548 7.3758 C 0 0 0 0 0 0 -1.5043 6.1255 7.3570 O 0 0 0 0 0 0 -0.8891 8.0363 8.6729 C 0 0 0 0 0 0 0.6034 9.0371 4.1802 H 0 0 0 0 0 0 -0.2956 8.1077 2.9830 H 0 0 0 0 0 0 -1.1491 9.2106 4.0569 H 0 0 0 0 0 0 -0.3869 5.4037 3.4751 H 0 0 0 0 0 0 2.7268 4.3803 5.2319 H 0 0 0 0 0 0 4.1796 2.6092 4.3405 H 0 0 0 0 0 0 3.6151 1.4897 2.2007 H 0 0 0 0 0 0 0.9572 3.4552 -0.7953 H 0 0 0 0 0 0 3.8310 1.4195 -1.7438 H 0 0 0 0 0 0 5.9532 2.4477 -2.5108 H 0 0 0 0 0 0 4.2978 6.3627 -1.8969 H 0 0 0 0 0 0 1.2038 5.1268 -0.5879 H 0 0 0 0 0 0 0.1576 8.2777 8.8561 H 0 0 0 0 0 0 -1.4590 8.9624 8.6118 H 0 0 0 0 0 0 -1.2636 7.4456 9.5081 H 0 0 0 0 0 0 0.0327 4.3932 0.2129 O 0 5 0 0 0 0 7.4991 4.3304 -3.0790 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 47 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 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 44 1 0 0 0 31 45 1 0 0 0 31 46 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC04048440 > 2_S_28_4_1_3 > -60.7586 > 6.73941e-05 > 1 > 2_S_28_4_1_3 $$$$ ZINC04048442 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -0.5060 4.3312 0.0468 C 0 0 0 0 0 0 -0.5522 2.7965 0.1410 C 0 0 2 0 0 0 -0.2053 2.4390 -0.8300 H 0 0 0 0 0 0 -1.9787 2.2629 0.3451 C 0 0 0 0 0 0 -2.4777 2.4693 1.7842 C 0 0 0 0 0 0 -1.5524 1.7957 2.8254 C 0 0 1 0 0 0 -1.5286 0.7312 2.5887 H 0 0 0 0 0 0 -0.1039 2.3281 2.6584 C 0 0 1 0 0 0 0.5565 1.7255 3.2829 H 0 0 0 0 0 0 0.4044 2.2114 1.2015 C 0 0 0 0 0 0 -0.0587 3.6824 3.0862 O 0 0 0 0 0 0 1.1941 4.0882 3.6263 C 0 0 0 0 0 0 1.4105 5.5664 3.3104 C 0 0 0 0 0 0 1.1233 6.4284 4.1440 O 0 0 0 0 0 0 1.9324 5.7915 2.0979 N 0 0 0 0 0 0 2.3310 6.9726 1.4145 C 0 0 0 0 0 0 2.0165 8.2618 1.9074 C 0 0 0 0 0 0 2.4187 9.4107 1.2079 C 0 0 0 0 0 0 3.1658 9.2818 0.0261 C 0 0 0 0 0 0 3.4955 8.0061 -0.4788 C 0 0 0 0 0 0 3.0451 6.8281 0.1821 C 0 0 0 0 0 0 3.2730 5.4577 -0.4220 C 0 0 0 0 0 0 3.1302 5.3012 -1.6555 O 0 0 0 0 0 0 4.5817 7.9805 -1.9236 S 0 0 0 0 0 0 4.9033 9.3655 -2.3094 O 0 0 0 0 0 0 5.6807 7.0251 -1.7167 O 0 0 0 0 0 0 3.6116 7.3514 -3.1918 N 0 0 0 0 0 0 2.5162 7.9189 -3.7272 C 0 0 0 0 0 0 2.6095 9.1746 -4.3632 C 0 0 0 0 0 0 1.4724 9.7666 -4.9462 C 0 0 0 0 0 0 0.2234 9.1106 -4.9108 C 0 0 0 0 0 0 0.1337 7.8509 -4.2770 C 0 0 0 0 0 0 1.2672 7.2527 -3.6871 C 0 0 0 0 0 0 1.1271 6.0297 -3.0864 O 0 0 0 0 0 0 -0.9867 9.7449 -5.5443 C 0 0 0 0 0 0 -2.0818 9.1400 -5.5091 O 0 0 0 0 0 0 -2.0845 1.9350 4.2845 C 0 0 0 0 0 0 -3.5167 1.3909 4.4549 C 0 0 0 0 0 0 -1.1697 1.2546 5.3217 C 0 0 0 0 0 0 -0.8271 4.8189 0.9659 H 0 0 0 0 0 0 0.5047 4.6735 -0.1731 H 0 0 0 0 0 0 -1.1410 4.6972 -0.7604 H 0 0 0 0 0 0 -2.0006 1.1988 0.1076 H 0 0 0 0 0 0 -2.6591 2.7427 -0.3598 H 0 0 0 0 0 0 -3.4866 2.0659 1.8407 H 0 0 0 0 0 0 -2.5592 3.5355 1.9995 H 0 0 0 0 0 0 1.3923 2.6628 1.0952 H 0 0 0 0 0 0 0.5476 1.1540 0.9786 H 0 0 0 0 0 0 1.1998 3.9248 4.7041 H 0 0 0 0 0 0 2.0278 3.5201 3.2087 H 0 0 0 0 0 0 2.2121 4.9546 1.5757 H 0 0 0 0 0 0 1.4496 8.3917 2.8160 H 0 0 0 0 0 0 2.1643 10.3900 1.5840 H 0 0 0 0 0 0 3.4974 10.1672 -0.4952 H 0 0 0 0 0 0 3.4221 6.3944 -2.8611 H 0 0 0 0 0 0 3.5565 9.6890 -4.4162 H 0 0 0 0 0 0 1.5473 10.7279 -5.4330 H 0 0 0 0 0 0 -0.8207 7.3460 -4.2493 H 0 0 0 0 0 0 1.8858 5.7182 -2.5642 H 0 0 0 0 0 0 -2.1123 2.9987 4.5284 H 0 0 0 0 0 0 -4.2444 1.9857 3.9040 H 0 0 0 0 0 0 -3.5934 0.3585 4.1132 H 0 0 0 0 0 0 -3.8278 1.4199 5.4993 H 0 0 0 0 0 0 -0.1965 1.7412 5.3810 H 0 0 0 0 0 0 -1.5991 1.3079 6.3222 H 0 0 0 0 0 0 -1.0091 0.2031 5.0830 H 0 0 0 0 0 0 3.4416 4.4768 0.3399 O 0 5 0 0 0 0 -0.8609 10.8641 -6.0934 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 67 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 68 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 39 65 1 0 0 0 39 66 1 0 0 0 M CHG 2 67 -1 68 -1 M END > ZINC04048442 > 2_R_10_4_1_3 > 6_R_8_37_5_7 > 8_R_11_6_10_9 > -23.8634 > 0.000102023 > 1 > 2_R_10_4_1_3 > 6_R_8_37_5_7 > 8_R_11_6_10_9 $$$$ ZINC04048461 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.8969 0.0475 -3.8395 C 0 0 0 0 0 0 -1.8485 -0.5328 -3.1002 C 0 0 0 0 0 0 -1.7145 -0.2531 -1.7271 C 0 0 0 0 0 0 -2.6250 0.6159 -1.0837 C 0 0 0 0 0 0 -3.6729 1.1971 -1.8320 C 0 0 0 0 0 0 -3.8101 0.9116 -3.2048 C 0 0 0 0 0 0 -2.4549 0.9457 0.3954 C 0 0 1 0 0 0 -2.0711 0.0458 0.8826 H 0 0 0 0 0 0 -1.4114 2.0742 0.5610 C 0 0 0 0 0 0 -1.7692 3.2403 0.7439 O 0 0 0 0 0 0 -0.1410 1.6546 0.5304 N 0 0 0 0 0 0 1.1144 2.3158 0.5798 C 0 0 0 0 0 0 1.2262 3.7078 0.8092 C 0 0 0 0 0 0 2.4894 4.3183 0.8665 C 0 0 0 0 0 0 3.6494 3.5371 0.7355 C 0 0 0 0 0 0 3.5577 2.1452 0.5214 C 0 0 0 0 0 0 2.2868 1.5168 0.3914 C 0 0 0 0 0 0 2.1676 0.0519 0.0185 C 0 0 0 0 0 0 2.9477 -0.4324 -0.8309 O 0 0 0 0 0 0 5.1177 1.2325 0.5398 S 0 0 0 0 0 0 6.2253 2.1769 0.7667 O 0 0 0 0 0 0 5.0005 0.0493 1.4056 O 0 0 0 0 0 0 5.3107 0.6540 -1.0639 N 0 0 0 0 0 0 5.4765 1.3929 -2.1753 C 0 0 0 0 0 0 6.5878 2.2535 -2.2958 C 0 0 0 0 0 0 6.7785 3.0142 -3.4656 C 0 0 0 0 0 0 5.8669 2.9219 -4.5388 C 0 0 0 0 0 0 4.7581 2.0546 -4.4178 C 0 0 0 0 0 0 4.5572 1.2927 -3.2477 C 0 0 0 0 0 0 3.4671 0.4662 -3.1797 O 0 0 0 0 0 0 6.0809 3.7318 -5.7902 C 0 0 0 0 0 0 5.2638 3.6260 -6.7323 O 0 0 0 0 0 0 -3.7035 1.2781 1.0119 O 0 0 0 0 0 0 -3.7903 1.4161 2.3451 C 0 0 0 0 0 0 -4.8353 1.6622 2.9451 O 0 0 0 0 0 0 -2.9889 -0.1611 -4.8952 H 0 0 0 0 0 0 -1.1320 -1.1818 -3.5840 H 0 0 0 0 0 0 -0.8922 -0.6957 -1.1780 H 0 0 0 0 0 0 -4.3651 1.8743 -1.3527 H 0 0 0 0 0 0 -4.6075 1.3667 -3.7730 H 0 0 0 0 0 0 0.0057 0.6411 0.4284 H 0 0 0 0 0 0 0.3536 4.3297 0.9353 H 0 0 0 0 0 0 2.5694 5.3826 1.0287 H 0 0 0 0 0 0 4.6196 4.0046 0.8135 H 0 0 0 0 0 0 4.5197 0.0018 -1.1552 H 0 0 0 0 0 0 7.3075 2.3301 -1.4956 H 0 0 0 0 0 0 7.6305 3.6722 -3.5551 H 0 0 0 0 0 0 4.0597 1.9808 -5.2385 H 0 0 0 0 0 0 3.2697 0.0887 -2.3060 H 0 0 0 0 0 0 -2.8187 1.2643 2.8166 H 0 0 0 0 0 0 1.1870 -0.6046 0.4461 O 0 5 0 0 0 0 7.0766 4.4897 -5.8528 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 34 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC04048461 > 7_S_33_9_4_8 > -40.5131 > 6.03832e-05 > 1 > 7_S_33_9_4_8 $$$$ ZINC04048468 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.9072 9.1591 8.7367 C 0 0 0 0 0 0 -3.7640 8.6764 7.3664 N 0 0 0 0 0 0 -4.7483 9.2058 6.4259 C 0 0 0 0 0 0 -2.7851 7.8105 6.9869 C 0 0 0 0 0 0 -2.0335 7.0943 7.9488 C 0 0 0 0 0 0 -1.0222 6.1951 7.5563 C 0 0 0 0 0 0 -0.7356 5.9815 6.1912 C 0 0 0 0 0 0 -1.4729 6.7044 5.2253 C 0 0 0 0 0 0 -2.4857 7.6003 5.6196 C 0 0 0 0 0 0 0.3615 5.0288 5.7931 C 0 0 0 0 0 0 1.2515 4.7457 6.5982 O 0 0 0 0 0 0 0.2240 4.4888 4.5732 N 0 0 0 0 0 0 1.0506 3.6147 3.8092 C 0 0 0 0 0 0 2.1174 2.8900 4.3955 C 0 0 0 0 0 0 2.8989 2.0163 3.6226 C 0 0 0 0 0 0 2.5949 1.8231 2.2658 C 0 0 0 0 0 0 1.5235 2.5178 1.6662 C 0 0 0 0 0 0 0.7636 3.4600 2.4154 C 0 0 0 0 0 0 -0.2927 4.3129 1.7482 C 0 0 0 0 0 0 -1.3131 4.6316 2.4018 O 0 0 0 0 0 0 1.1282 2.0546 -0.0360 S 0 0 0 0 0 0 -0.3181 1.8280 -0.1784 O 0 0 0 0 0 0 2.0619 1.0041 -0.4777 O 0 0 0 0 0 0 1.5048 3.4438 -0.9697 N 0 0 0 0 0 0 2.7225 3.9823 -1.1576 C 0 0 0 0 0 0 3.7391 3.2318 -1.7847 C 0 0 0 0 0 0 5.0118 3.7943 -2.0018 C 0 0 0 0 0 0 5.2887 5.1194 -1.6033 C 0 0 0 0 0 0 4.2665 5.8709 -0.9811 C 0 0 0 0 0 0 2.9901 5.3134 -0.7562 C 0 0 0 0 0 0 2.0333 6.0829 -0.1491 O 0 0 0 0 0 0 6.6497 5.7171 -1.8445 C 0 0 0 0 0 0 6.8698 6.8969 -1.4894 O 0 0 0 0 0 0 -2.9360 9.4339 9.1506 H 0 0 0 0 0 0 -4.5421 10.0436 8.7952 H 0 0 0 0 0 0 -4.3451 8.3851 9.3678 H 0 0 0 0 0 0 -5.1301 8.4125 5.7813 H 0 0 0 0 0 0 -5.6067 9.6472 6.9329 H 0 0 0 0 0 0 -4.2967 9.9719 5.7945 H 0 0 0 0 0 0 -2.2228 7.2128 9.0035 H 0 0 0 0 0 0 -0.4605 5.6608 8.3088 H 0 0 0 0 0 0 -1.2751 6.5822 4.1678 H 0 0 0 0 0 0 -3.0161 8.1255 4.8406 H 0 0 0 0 0 0 -0.5858 4.7981 4.0245 H 0 0 0 0 0 0 2.3598 2.9900 5.4417 H 0 0 0 0 0 0 3.7184 1.4788 4.0752 H 0 0 0 0 0 0 3.1759 1.1253 1.6815 H 0 0 0 0 0 0 0.8317 4.1352 -0.6101 H 0 0 0 0 0 0 3.5474 2.2213 -2.1108 H 0 0 0 0 0 0 5.7883 3.2168 -2.4820 H 0 0 0 0 0 0 4.4751 6.8860 -0.6765 H 0 0 0 0 0 0 1.2194 5.6249 0.1209 H 0 0 0 0 0 0 -0.0587 4.8036 0.6206 O 0 5 0 0 0 0 7.5262 5.0131 -2.3979 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC04048468 > -35.8965 > 8.488e-05 > 1 $$$$ ZINC04048470 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.9362 7.8845 5.6795 C 0 0 0 0 0 0 -2.6986 7.0861 5.8939 C 0 0 0 0 0 0 -2.0061 6.2011 5.1192 C 0 0 0 0 0 0 -0.8834 5.7748 5.8872 C 0 0 0 0 0 0 -0.9818 6.4344 7.0875 C 0 0 0 0 0 0 -2.0872 7.2347 7.1000 O 0 0 0 0 0 0 -0.1595 6.4609 8.3334 C 0 0 0 0 0 0 0.1976 4.8194 5.5423 C 0 0 0 0 0 0 0.9891 4.4131 6.3961 O 0 0 0 0 0 0 0.2348 4.4749 4.2474 N 0 0 0 0 0 0 1.0533 3.5785 3.4994 C 0 0 0 0 0 0 2.1121 2.8494 4.0955 C 0 0 0 0 0 0 2.8883 1.9613 3.3339 C 0 0 0 0 0 0 2.5908 1.7619 1.9768 C 0 0 0 0 0 0 1.5341 2.4676 1.3647 C 0 0 0 0 0 0 0.7804 3.4242 2.1021 C 0 0 0 0 0 0 -0.2553 4.2897 1.4179 C 0 0 0 0 0 0 -1.2804 4.6267 2.0550 O 0 0 0 0 0 0 1.1503 2.0023 -0.3398 S 0 0 0 0 0 0 -0.2979 1.8004 -0.4990 O 0 0 0 0 0 0 2.0706 0.9335 -0.7656 O 0 0 0 0 0 0 1.5631 3.3802 -1.2750 N 0 0 0 0 0 0 2.7922 3.8986 -1.4448 C 0 0 0 0 0 0 3.8074 3.1289 -2.0506 C 0 0 0 0 0 0 5.0928 3.6696 -2.2473 C 0 0 0 0 0 0 5.3842 4.9919 -1.8494 C 0 0 0 0 0 0 4.3633 5.7628 -1.2492 C 0 0 0 0 0 0 3.0742 5.2271 -1.0447 C 0 0 0 0 0 0 2.1196 6.0149 -0.4582 O 0 0 0 0 0 0 6.7592 5.5660 -2.0678 C 0 0 0 0 0 0 6.9924 6.7433 -1.7126 O 0 0 0 0 0 0 -4.7065 7.6007 6.3958 H 0 0 0 0 0 0 -3.7322 8.9483 5.7973 H 0 0 0 0 0 0 -4.3290 7.7242 4.6752 H 0 0 0 0 0 0 -2.2658 5.8969 4.1126 H 0 0 0 0 0 0 0.8699 6.7378 8.1059 H 0 0 0 0 0 0 -0.5537 7.1783 9.0525 H 0 0 0 0 0 0 -0.1458 5.4777 8.8034 H 0 0 0 0 0 0 -0.5103 4.8655 3.6613 H 0 0 0 0 0 0 2.3587 2.9598 5.1392 H 0 0 0 0 0 0 3.7004 1.4198 3.7949 H 0 0 0 0 0 0 3.1679 1.0538 1.4011 H 0 0 0 0 0 0 0.8962 4.0838 -0.9276 H 0 0 0 0 0 0 3.6052 2.1200 -2.3755 H 0 0 0 0 0 0 5.8683 3.0774 -2.7108 H 0 0 0 0 0 0 4.5829 6.7757 -0.9453 H 0 0 0 0 0 0 1.2956 5.5707 -0.1955 H 0 0 0 0 0 0 -0.0004 4.7696 0.2900 O 0 5 0 0 0 0 7.6337 4.8455 -2.6025 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC04048470 > -46.8049 > 6.53294e-05 > 1 $$$$ ZINC04055719 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 3.0348 -4.7037 -0.2535 C 0 0 0 0 0 0 3.1977 -3.2078 0.0174 C 0 0 0 0 0 0 1.9360 -2.5894 -0.1622 O 0 0 0 0 0 0 1.8829 -1.2098 0.1982 C 0 0 2 0 0 0 2.1317 -1.1279 1.2571 H 0 0 0 0 0 0 0.4686 -0.7551 0.0283 C 0 0 0 0 0 0 0.1018 0.5323 -0.2785 C 0 0 0 0 0 0 -1.3151 0.6596 -0.4120 C 0 0 0 0 0 0 -2.1268 1.8617 -0.7499 C 0 0 0 0 0 0 -1.6975 3.0123 -0.7844 O 0 0 0 0 0 0 -3.4251 1.5952 -0.9733 N 0 0 0 0 0 0 -3.9874 2.3751 -1.2628 H 0 0 0 0 0 0 -4.0034 0.3286 -0.7891 C 0 0 0 0 0 0 -3.3606 -0.7325 -0.3875 N 0 0 0 0 0 0 -2.0027 -0.5179 -0.2430 C 0 0 0 0 0 0 -0.9120 -1.8215 0.1408 S 0 0 0 0 0 0 1.1160 1.6213 -0.5247 C 0 0 0 0 0 0 2.5764 1.1765 -0.2678 C 0 0 0 0 0 0 2.8535 -0.3079 -0.6083 C 0 0 2 0 0 0 3.8748 -0.5386 -0.3095 H 0 0 0 0 0 0 2.7314 -0.5397 -2.0438 N 0 0 0 0 0 0 3.5849 -0.0711 -2.9777 C 0 0 0 0 0 0 4.9541 -0.3821 -2.8272 C 0 0 0 0 0 0 5.9045 0.0848 -3.7480 C 0 0 0 0 0 0 5.4856 0.8547 -4.8440 C 0 0 0 0 0 0 4.1208 1.1687 -5.0183 C 0 0 0 0 0 0 3.1473 0.7349 -4.0747 C 0 0 0 0 0 0 1.7086 1.1773 -4.1986 C 0 0 0 0 0 0 1.4675 2.3861 -4.4330 O 0 0 0 0 0 0 3.7085 2.1120 -6.5015 S 0 0 0 0 0 0 4.9373 2.3511 -7.2790 O 0 0 0 0 0 0 2.5364 1.5379 -7.1793 O 0 0 0 0 0 0 3.2365 3.6452 -5.8927 N 0 0 0 0 0 0 4.0255 4.4937 -5.2100 C 0 0 0 0 0 0 5.1353 5.0838 -5.8498 C 0 0 0 0 0 0 5.9805 5.9649 -5.1479 C 0 0 0 0 0 0 5.7281 6.2761 -3.7948 C 0 0 0 0 0 0 4.6092 5.6921 -3.1594 C 0 0 0 0 0 0 3.7590 4.8064 -3.8545 C 0 0 0 0 0 0 2.6949 4.2616 -3.1869 O 0 0 0 0 0 0 6.6394 7.2134 -3.0471 C 0 0 0 0 0 0 6.4001 7.4684 -1.8453 O 0 0 0 0 0 0 3.9811 -5.2297 -0.1318 H 0 0 0 0 0 0 2.3075 -5.1452 0.4275 H 0 0 0 0 0 0 2.6838 -4.8705 -1.2723 H 0 0 0 0 0 0 3.9336 -2.7922 -0.6714 H 0 0 0 0 0 0 3.5599 -3.0479 1.0337 H 0 0 0 0 0 0 -5.0731 0.3123 -1.0009 H 0 0 0 0 0 0 1.0301 1.9489 -1.5611 H 0 0 0 0 0 0 0.8915 2.5051 0.0721 H 0 0 0 0 0 0 2.7870 1.3144 0.7925 H 0 0 0 0 0 0 3.2634 1.8408 -0.7944 H 0 0 0 0 0 0 1.7641 -0.4347 -2.3826 H 0 0 0 0 0 0 5.2839 -0.9878 -1.9976 H 0 0 0 0 0 0 6.9497 -0.1497 -3.6176 H 0 0 0 0 0 0 6.2138 1.2096 -5.5577 H 0 0 0 0 0 0 2.3826 3.4068 -5.3666 H 0 0 0 0 0 0 5.3458 4.8602 -6.8845 H 0 0 0 0 0 0 6.8326 6.4107 -5.6397 H 0 0 0 0 0 0 4.4121 5.9299 -2.1244 H 0 0 0 0 0 0 2.1872 3.5807 -3.6616 H 0 0 0 0 0 0 0.7956 0.3645 -3.9348 O 0 5 0 0 0 0 7.6176 7.7111 -3.6516 O 0 5 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 19 1 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 17 1 0 0 0 8 15 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 13 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 62 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 41 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 39 40 1 0 0 0 40 61 1 0 0 0 41 42 2 0 0 0 41 63 1 0 0 0 M CHG 2 62 -1 63 -1 M END > ZINC04055719 > 4_S_3_6_19_5 > 19_S_21_4_18_20 > -26.1276 > 9.4989e-05 > 1 > 4_S_3_6_19_5 > 19_S_21_4_18_20 $$$$ ZINC04055719 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 2.2424 -4.9372 -0.2790 C 0 0 0 0 0 0 2.7711 -3.5491 0.0831 C 0 0 0 0 0 0 1.7803 -2.5999 -0.2673 O 0 0 0 0 0 0 2.0508 -1.2590 0.1366 C 0 0 2 0 0 0 2.1548 -1.2457 1.2224 H 0 0 0 0 0 0 0.8506 -0.4321 -0.2184 C 0 0 0 0 0 0 0.9095 0.9103 -0.5257 C 0 0 0 0 0 0 -0.4069 1.4384 -0.8446 C 0 0 0 0 0 0 -0.8975 2.7196 -1.2052 C 0 0 0 0 0 0 -0.0816 3.8073 -1.2730 O 0 0 0 0 0 0 -2.2174 2.9041 -1.4079 N 0 0 0 0 0 0 0.5714 3.7231 -1.9730 H 0 0 0 0 0 0 -3.0334 1.8616 -1.3151 C 0 0 0 0 0 0 -2.7537 0.6061 -0.9836 N 0 0 0 0 0 0 -1.4170 0.4318 -0.7720 C 0 0 0 0 0 0 -0.7471 -1.1191 -0.3048 S 0 0 0 0 0 0 2.2120 1.6644 -0.5873 C 0 0 0 0 0 0 3.4250 0.8311 -0.1173 C 0 0 0 0 0 0 3.3375 -0.6700 -0.4962 C 0 0 2 0 0 0 4.2086 -1.1833 -0.0910 H 0 0 0 0 0 0 3.3312 -0.8817 -1.9412 N 0 0 0 0 0 0 4.0850 -0.2431 -2.8578 C 0 0 0 0 0 0 5.4774 -0.1806 -2.6358 C 0 0 0 0 0 0 6.3152 0.5068 -3.5265 C 0 0 0 0 0 0 5.7612 1.1276 -4.6567 C 0 0 0 0 0 0 4.3719 1.0677 -4.9013 C 0 0 0 0 0 0 3.5015 0.3939 -3.9978 C 0 0 0 0 0 0 2.0020 0.4069 -4.2044 C 0 0 0 0 0 0 1.4339 1.4779 -4.5269 O 0 0 0 0 0 0 3.8029 1.8840 -6.4071 S 0 0 0 0 0 0 4.9610 2.4552 -7.1167 O 0 0 0 0 0 0 2.8656 1.0258 -7.1466 O 0 0 0 0 0 0 2.9038 3.2267 -5.8237 N 0 0 0 0 0 0 3.3602 4.1796 -4.9892 C 0 0 0 0 0 0 4.4801 4.9586 -5.3483 C 0 0 0 0 0 0 4.9827 5.9352 -4.4675 C 0 0 0 0 0 0 4.3694 6.1583 -3.2165 C 0 0 0 0 0 0 3.2316 5.3963 -2.8689 C 0 0 0 0 0 0 2.7264 4.4116 -3.7431 C 0 0 0 0 0 0 1.6300 3.6878 -3.3558 O 0 0 0 0 0 0 4.9258 7.1898 -2.2716 C 0 0 0 0 0 0 4.3794 7.3520 -1.1578 O 0 0 0 0 0 0 2.9688 -5.7111 -0.0339 H 0 0 0 0 0 0 1.3179 -5.1530 0.2562 H 0 0 0 0 0 0 2.0311 -4.9975 -1.3473 H 0 0 0 0 0 0 3.6977 -3.3605 -0.4597 H 0 0 0 0 0 0 2.9889 -3.4972 1.1506 H 0 0 0 0 0 0 -4.0759 2.0713 -1.5027 H 0 0 0 0 0 0 2.3955 1.9574 -1.6195 H 0 0 0 0 0 0 2.1555 2.5953 -0.0221 H 0 0 0 0 0 0 3.4738 0.8945 0.9699 H 0 0 0 0 0 0 4.3482 1.2863 -0.4759 H 0 0 0 0 0 0 2.3782 -1.0118 -2.3175 H 0 0 0 0 0 0 5.9069 -0.6562 -1.7674 H 0 0 0 0 0 0 7.3771 0.5622 -3.3422 H 0 0 0 0 0 0 6.4047 1.6593 -5.3413 H 0 0 0 0 0 0 2.0715 2.7636 -5.4387 H 0 0 0 0 0 0 4.9657 4.8117 -6.3005 H 0 0 0 0 0 0 5.8474 6.5224 -4.7409 H 0 0 0 0 0 0 2.7575 5.5727 -1.9141 H 0 0 0 0 0 0 1.5218 2.8405 -3.8382 H 0 0 0 0 0 0 1.3416 -0.6163 -3.9232 O 0 5 0 0 0 0 5.9287 7.8512 -2.6267 O 0 5 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 19 1 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 17 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 13 48 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 62 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 41 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 39 40 1 0 0 0 40 61 1 0 0 0 41 42 2 0 0 0 41 63 1 0 0 0 M CHG 2 62 -1 63 -1 M END > ZINC04055719 > 4_S_3_6_19_5 > 19_S_21_4_18_20 > -68.8966 > 6.74477e-05 > 1 > 4_S_3_6_19_5 > 19_S_21_4_18_20 $$$$ ZINC04055719 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 3.2525 -4.4930 -0.2793 C 0 0 0 0 0 0 3.3349 -2.9849 -0.0419 C 0 0 0 0 0 0 2.0343 -2.4442 -0.1939 O 0 0 0 0 0 0 1.9235 -1.0547 0.1107 C 0 0 2 0 0 0 2.2550 -0.9091 1.1398 H 0 0 0 0 0 0 0.4712 -0.7037 0.0644 C 0 0 0 0 0 0 -0.0297 0.5307 -0.2861 C 0 0 0 0 0 0 -1.4603 0.5727 -0.1909 C 0 0 0 0 0 0 -2.4276 1.7059 -0.4473 C 0 0 0 0 0 0 -2.0082 2.8190 -0.7576 O 0 0 0 0 0 0 -3.8056 1.4489 -0.2871 N 0 0 0 0 0 0 -3.6778 -1.7388 0.5222 H 0 0 0 0 0 0 -4.1999 0.2566 0.0583 C 0 0 0 0 0 0 -3.3509 -0.8085 0.3162 N 0 0 0 0 0 0 -1.9897 -0.6272 0.1835 C 0 0 0 0 0 0 -0.7900 -1.8469 0.4642 S 0 0 0 0 0 0 0.8700 1.6489 -0.7500 C 0 0 0 0 0 0 2.3769 1.3489 -0.5622 C 0 0 0 0 0 0 2.7694 -0.1294 -0.8013 C 0 0 2 0 0 0 3.8170 -0.2455 -0.5261 H 0 0 0 0 0 0 2.6396 -0.4825 -2.2109 N 0 0 0 0 0 0 3.5013 -0.0667 -3.1630 C 0 0 0 0 0 0 4.8588 -0.4290 -3.0210 C 0 0 0 0 0 0 5.8196 -0.0040 -3.9513 C 0 0 0 0 0 0 5.4238 0.7818 -5.0445 C 0 0 0 0 0 0 4.0709 1.1479 -5.2098 C 0 0 0 0 0 0 3.0871 0.7456 -4.2632 C 0 0 0 0 0 0 1.6613 1.2245 -4.3845 C 0 0 0 0 0 0 1.4491 2.4405 -4.6076 O 0 0 0 0 0 0 3.6894 2.1324 -6.6731 S 0 0 0 0 0 0 4.9236 2.3407 -7.4508 O 0 0 0 0 0 0 2.4934 1.6173 -7.3562 O 0 0 0 0 0 0 3.2803 3.6688 -6.0259 N 0 0 0 0 0 0 4.0995 4.4553 -5.3046 C 0 0 0 0 0 0 5.2552 4.9972 -5.9049 C 0 0 0 0 0 0 6.1365 5.8049 -5.1604 C 0 0 0 0 0 0 5.8752 6.0905 -3.8034 C 0 0 0 0 0 0 4.7093 5.5589 -3.2084 C 0 0 0 0 0 0 3.8229 4.7463 -3.9460 C 0 0 0 0 0 0 2.7148 4.2486 -3.3143 O 0 0 0 0 0 0 6.8270 6.9449 -3.0085 C 0 0 0 0 0 0 6.5792 7.1750 -1.8034 O 0 0 0 0 0 0 4.2317 -4.9596 -0.1765 H 0 0 0 0 0 0 2.5734 -4.9626 0.4318 H 0 0 0 0 0 0 2.8831 -4.7011 -1.2839 H 0 0 0 0 0 0 4.0252 -2.5419 -0.7589 H 0 0 0 0 0 0 3.7169 -2.7832 0.9596 H 0 0 0 0 0 0 -5.2601 0.0230 0.1672 H 0 0 0 0 0 0 0.6774 1.8376 -1.8061 H 0 0 0 0 0 0 0.6257 2.5825 -0.2440 H 0 0 0 0 0 0 2.6395 1.5939 0.4668 H 0 0 0 0 0 0 2.9690 2.0226 -1.1843 H 0 0 0 0 0 0 1.6797 -0.3565 -2.5621 H 0 0 0 0 0 0 5.1725 -1.0376 -2.1876 H 0 0 0 0 0 0 6.8563 -0.2763 -3.8262 H 0 0 0 0 0 0 6.1611 1.1126 -5.7604 H 0 0 0 0 0 0 2.4089 3.4568 -5.5189 H 0 0 0 0 0 0 5.4746 4.7914 -6.9414 H 0 0 0 0 0 0 7.0244 6.2121 -5.6218 H 0 0 0 0 0 0 4.5051 5.7783 -2.1708 H 0 0 0 0 0 0 2.1924 3.5945 -3.8112 H 0 0 0 0 0 0 0.7329 0.4301 -4.1174 O 0 5 0 0 0 0 7.8467 7.3989 -3.5776 O 0 5 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 3 1 0 0 0 2 46 1 0 0 0 2 47 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 19 1 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 17 1 0 0 0 8 9 1 0 0 0 8 15 2 0 0 0 9 11 1 0 0 0 9 10 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 48 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 62 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 41 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 39 40 1 0 0 0 40 61 1 0 0 0 41 42 2 0 0 0 41 63 1 0 0 0 M CHG 2 62 -1 63 -1 M END > ZINC04055719 > 4_S_3_6_19_5 > 19_S_21_4_18_20 > -22.7699 > 0.00014396 > 1 > 4_S_3_6_19_5 > 19_S_21_4_18_20 $$$$ ZINC04055731 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.8788 8.4018 10.9363 C 0 0 0 0 0 0 -0.1943 8.8121 9.7070 N 0 0 0 0 0 0 -0.3967 8.0634 8.5240 C 0 0 0 0 0 0 0.2407 8.4530 7.3971 C 0 0 0 0 0 0 1.1304 9.6122 7.3494 C 0 0 0 0 0 0 1.6972 9.9408 6.3071 O 0 0 0 0 0 0 1.2620 10.2696 8.5401 N 0 0 0 0 0 0 0.6289 9.9076 9.7106 C 0 0 0 0 0 0 0.7954 10.5558 10.7502 O 0 0 0 0 0 0 2.1400 11.4552 8.5986 C 0 0 0 0 0 0 -0.1237 7.5594 6.3917 N 0 0 0 0 0 0 -0.9581 6.6955 7.0046 C 0 0 0 0 0 0 -1.1769 6.9334 8.3016 N 0 0 0 0 0 0 0.2725 7.5136 4.9955 C 0 0 0 0 0 0 1.6280 6.8182 4.8126 C 0 0 0 0 0 0 1.8285 6.4596 3.4219 N 0 0 0 0 0 0 2.3395 5.2766 3.0254 C 0 0 0 0 0 0 3.5546 4.8503 3.6034 C 0 0 0 0 0 0 4.1228 3.6173 3.2471 C 0 0 0 0 0 0 3.4507 2.7810 2.3411 C 0 0 0 0 0 0 2.2243 3.1823 1.7681 C 0 0 0 0 0 0 1.6708 4.4617 2.0590 C 0 0 0 0 0 0 0.4234 4.9485 1.3542 C 0 0 0 0 0 0 -0.3808 5.6740 1.9852 O 0 0 0 0 0 0 1.3735 1.9397 0.7702 S 0 0 0 0 0 0 -0.0387 1.8453 1.1704 O 0 0 0 0 0 0 2.1872 0.7119 0.7364 O 0 0 0 0 0 0 1.3964 2.5645 -0.8270 N 0 0 0 0 0 0 2.4825 2.7818 -1.5895 C 0 0 0 0 0 0 3.3245 1.7072 -1.9450 C 0 0 0 0 0 0 4.4569 1.9241 -2.7535 C 0 0 0 0 0 0 4.7632 3.2172 -3.2283 C 0 0 0 0 0 0 3.9127 4.2901 -2.8781 C 0 0 0 0 0 0 2.7787 4.0820 -2.0646 C 0 0 0 0 0 0 1.9859 5.1544 -1.7525 O 0 0 0 0 0 0 5.9740 3.4412 -4.0954 C 0 0 0 0 0 0 6.2221 4.5952 -4.5114 O 0 0 0 0 0 0 -0.1530 8.1735 11.7177 H 0 0 0 0 0 0 -1.5261 9.2022 11.2965 H 0 0 0 0 0 0 -1.4987 7.5163 10.7954 H 0 0 0 0 0 0 2.9321 11.3035 9.3334 H 0 0 0 0 0 0 2.6300 11.7058 7.6566 H 0 0 0 0 0 0 1.5684 12.3342 8.8999 H 0 0 0 0 0 0 -1.4166 5.8669 6.4822 H 0 0 0 0 0 0 0.2902 8.5221 4.5815 H 0 0 0 0 0 0 -0.5005 6.9713 4.4458 H 0 0 0 0 0 0 1.6629 5.9127 5.4205 H 0 0 0 0 0 0 2.4399 7.4657 5.1451 H 0 0 0 0 0 0 0.9538 6.5600 2.8788 H 0 0 0 0 0 0 4.0666 5.4844 4.3115 H 0 0 0 0 0 0 5.0612 3.3056 3.6794 H 0 0 0 0 0 0 3.8681 1.8164 2.0941 H 0 0 0 0 0 0 0.8194 3.4128 -0.7344 H 0 0 0 0 0 0 3.1042 0.7071 -1.6054 H 0 0 0 0 0 0 5.1007 1.0995 -3.0225 H 0 0 0 0 0 0 4.1431 5.2807 -3.2420 H 0 0 0 0 0 0 1.3160 5.0111 -1.0627 H 0 0 0 0 0 0 0.2830 4.7249 0.1291 O 0 5 0 0 0 0 6.7014 2.4607 -4.3771 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 58 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC04055731 > -22.0946 > 6.95223e-05 > 1 $$$$ ZINC04055731 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.7342 8.9986 3.6326 C 0 0 0 0 0 0 0.3878 8.6606 4.5117 N 0 0 0 0 0 0 1.6322 8.2962 3.9545 C 0 0 0 0 0 0 2.6916 8.0020 4.7284 C 0 0 0 0 0 0 2.5580 8.1038 6.2139 C 0 0 0 0 0 0 3.5581 8.0607 6.9392 O 0 0 0 0 0 0 1.2901 8.3228 6.6688 N 0 0 0 0 0 0 0.2051 8.5859 5.8636 C 0 0 0 0 0 0 -0.9002 8.8438 6.3514 O 0 0 0 0 0 0 1.0615 8.3225 8.1272 C 0 0 0 0 0 0 3.7278 7.6098 3.9062 N 0 0 0 0 0 0 3.2982 7.7300 2.6285 C 0 0 0 0 0 0 5.0743 7.0965 4.2314 C 0 0 0 0 0 0 5.0886 5.9292 5.2434 C 0 0 0 0 0 0 3.9243 5.0613 5.1310 N 0 0 0 0 0 0 3.6215 4.0618 4.2798 C 0 0 0 0 0 0 4.6888 3.4475 3.5904 C 0 0 0 0 0 0 4.4590 2.3700 2.7307 C 0 0 0 0 0 0 3.1546 1.8901 2.5716 C 0 0 0 0 0 0 2.0613 2.4884 3.2401 C 0 0 0 0 0 0 2.2615 3.6221 4.0987 C 0 0 0 0 0 0 1.0991 4.3658 4.7632 C 0 0 0 0 0 0 1.3090 5.4557 5.3531 O 0 0 0 0 0 0 0.4841 1.6567 2.8927 S 0 0 0 0 0 0 -0.1152 1.1515 4.1363 O 0 0 0 0 0 0 0.6705 0.7302 1.7625 O 0 0 0 0 0 0 -0.5753 2.8487 2.2718 N 0 0 0 0 0 0 -0.2302 3.9016 1.5183 C 0 0 0 0 0 0 0.6673 3.7910 0.4344 C 0 0 0 0 0 0 1.1510 4.9572 -0.1953 C 0 0 0 0 0 0 0.6980 6.2278 0.2222 C 0 0 0 0 0 0 -0.3075 6.3129 1.2061 C 0 0 0 0 0 0 -0.7278 5.1663 1.8902 C 0 0 0 0 0 0 -1.5162 5.3037 2.9972 O 0 0 0 0 0 0 1.3755 7.4822 -0.2369 C 0 0 0 0 0 0 1.0389 8.5530 0.3263 O 0 0 0 0 0 0 -1.3024 9.8466 4.0176 H 0 0 0 0 0 0 -0.4096 9.2679 2.6273 H 0 0 0 0 0 0 -1.4148 8.1485 3.5571 H 0 0 0 0 0 0 0.1873 7.7183 8.3781 H 0 0 0 0 0 0 1.8864 7.9037 8.7054 H 0 0 0 0 0 0 0.8841 9.3374 8.4837 H 0 0 0 0 0 0 3.8242 7.4941 1.7133 H 0 0 0 0 0 0 5.6794 7.9269 4.5975 H 0 0 0 0 0 0 5.5349 6.7571 3.3021 H 0 0 0 0 0 0 5.1054 6.3184 6.2603 H 0 0 0 0 0 0 6.0122 5.3584 5.1527 H 0 0 0 0 0 0 3.0346 5.4225 5.5113 H 0 0 0 0 0 0 5.7045 3.7839 3.7236 H 0 0 0 0 0 0 5.2806 1.9002 2.2114 H 0 0 0 0 0 0 2.9976 1.0403 1.9251 H 0 0 0 0 0 0 -1.0552 3.1984 3.0961 H 0 0 0 0 0 0 1.0450 2.8247 0.1346 H 0 0 0 0 0 0 1.9130 4.8899 -0.9589 H 0 0 0 0 0 0 -0.6776 7.2746 1.5152 H 0 0 0 0 0 0 -1.0784 4.8616 3.7501 H 0 0 0 0 0 0 -0.0857 3.9840 4.6747 O 0 5 0 0 0 0 2.4170 7.3996 -0.9149 O 0 5 0 0 0 0 2.0388 8.1920 2.6585 N 0 3 0 0 0 0 1.5015 8.3813 1.7813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 59 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 43 1 0 0 0 12 59 2 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 57 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 59 60 1 0 0 0 M CHG 3 57 -1 58 -1 59 1 M END > ZINC04055731 > -151.369 > 0.000103166 > 1 $$$$ ZINC04055752 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.0925 7.6554 3.9789 C 0 0 0 0 0 0 0.3026 7.6752 5.4834 C 0 0 0 0 0 0 -0.0834 6.6547 6.3000 C 0 0 0 0 0 0 0.1890 6.7553 7.7418 C 0 0 0 0 0 0 -0.1298 5.9201 8.5894 O 0 0 0 0 0 0 0.8455 7.8681 8.1272 N 0 0 0 0 0 0 1.0455 7.9338 9.1076 H 0 0 0 0 0 0 1.2232 8.8779 7.2496 C 0 0 0 0 0 0 0.9518 8.8083 5.9931 N 0 0 0 0 0 0 1.8914 9.9270 7.8367 N 0 0 0 0 0 0 -0.7770 5.4009 5.7859 C 0 0 0 0 0 0 0.2320 4.2864 5.4861 C 0 0 0 0 0 0 -0.3319 3.2987 4.5848 N 0 0 0 0 0 0 0.4419 2.7401 3.6344 C 0 0 0 0 0 0 1.4489 1.8485 4.0584 C 0 0 0 0 0 0 2.3122 1.2496 3.1277 C 0 0 0 0 0 0 2.1551 1.5267 1.7599 C 0 0 0 0 0 0 1.1497 2.4143 1.3177 C 0 0 0 0 0 0 0.2957 3.0672 2.2510 C 0 0 0 0 0 0 -0.6940 4.1176 1.8004 C 0 0 0 0 0 0 -1.7972 4.1957 2.3874 O 0 0 0 0 0 0 0.9922 2.6056 -0.4707 S 0 0 0 0 0 0 -0.4171 2.5059 -0.8790 O 0 0 0 0 0 0 1.9896 1.7495 -1.1366 O 0 0 0 0 0 0 1.4857 4.2222 -0.7708 N 0 0 0 0 0 0 2.7036 4.7434 -0.5362 C 0 0 0 0 0 0 3.8366 4.2186 -1.1930 C 0 0 0 0 0 0 5.1148 4.7614 -0.9580 C 0 0 0 0 0 0 5.2832 5.8441 -0.0687 C 0 0 0 0 0 0 4.1454 6.3750 0.5796 C 0 0 0 0 0 0 2.8621 5.8341 0.3531 C 0 0 0 0 0 0 1.7931 6.3849 1.0076 O 0 0 0 0 0 0 6.6529 6.4202 0.1777 C 0 0 0 0 0 0 6.7781 7.3822 0.9687 O 0 0 0 0 0 0 -0.9654 7.7456 3.7325 H 0 0 0 0 0 0 0.6263 8.4694 3.4877 H 0 0 0 0 0 0 0.4588 6.7224 3.5471 H 0 0 0 0 0 0 2.2204 9.9627 8.7862 H 0 0 0 0 0 0 2.2611 10.6668 7.2566 H 0 0 0 0 0 0 -1.3329 5.6506 4.8812 H 0 0 0 0 0 0 -1.5255 5.0560 6.4999 H 0 0 0 0 0 0 0.5593 3.8065 6.4089 H 0 0 0 0 0 0 1.1202 4.7161 5.0173 H 0 0 0 0 0 0 -1.1272 3.7018 4.0619 H 0 0 0 0 0 0 1.5617 1.6294 5.1097 H 0 0 0 0 0 0 3.0866 0.5757 3.4602 H 0 0 0 0 0 0 2.8076 1.0544 1.0411 H 0 0 0 0 0 0 0.7461 4.7604 -0.2971 H 0 0 0 0 0 0 3.7326 3.3983 -1.8862 H 0 0 0 0 0 0 5.9803 4.3550 -1.4607 H 0 0 0 0 0 0 4.2697 7.2055 1.2589 H 0 0 0 0 0 0 0.9614 5.8807 0.9760 H 0 0 0 0 0 0 -0.3413 4.9666 0.9477 O 0 5 0 0 0 0 7.6332 5.9172 -0.4189 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 9 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 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC04055752 > -54.7958 > 0.000201897 > 1 $$$$ ZINC04055752 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.3503 7.6666 3.6665 C 0 0 0 0 0 0 1.1754 7.0749 4.7977 C 0 0 0 0 0 0 0.6709 6.3022 5.7900 C 0 0 0 0 0 0 1.6018 5.8149 6.8305 C 0 0 0 0 0 0 1.1998 5.1919 7.8178 O 0 0 0 0 0 0 2.9734 6.0698 6.6722 N 0 0 0 0 0 0 2.9034 7.9653 3.9771 H 0 0 0 0 0 0 3.3700 6.7906 5.6701 C 0 0 0 0 0 0 2.5242 7.3789 4.7548 N 0 0 0 0 0 0 4.7034 7.0150 5.4502 N 0 0 0 0 0 0 -0.8103 5.9456 5.9158 C 0 0 0 0 0 0 -1.1409 4.4699 5.6226 C 0 0 0 0 0 0 -0.8854 4.0928 4.2383 N 0 0 0 0 0 0 0.1944 3.5297 3.6505 C 0 0 0 0 0 0 1.2873 3.1459 4.4612 C 0 0 0 0 0 0 2.4353 2.5703 3.9027 C 0 0 0 0 0 0 2.4943 2.3528 2.5201 C 0 0 0 0 0 0 1.4149 2.7180 1.6866 C 0 0 0 0 0 0 0.2463 3.3306 2.2304 C 0 0 0 0 0 0 -0.8867 3.7885 1.3302 C 0 0 0 0 0 0 -2.0643 3.7238 1.7522 O 0 0 0 0 0 0 1.6618 2.3809 -0.0743 S 0 0 0 0 0 0 0.4683 1.7714 -0.6797 O 0 0 0 0 0 0 2.9702 1.7306 -0.2696 O 0 0 0 0 0 0 1.8390 3.9488 -0.7521 N 0 0 0 0 0 0 2.5514 4.9392 -0.1867 C 0 0 0 0 0 0 3.8826 4.7298 0.2353 C 0 0 0 0 0 0 4.5421 5.7052 1.0092 C 0 0 0 0 0 0 3.8856 6.9076 1.3456 C 0 0 0 0 0 0 2.6031 7.1630 0.8162 C 0 0 0 0 0 0 1.9289 6.1812 0.0706 C 0 0 0 0 0 0 0.6471 6.4221 -0.3358 O 0 0 0 0 0 0 4.4814 7.8490 2.3481 C 0 0 0 0 0 0 3.7498 8.7407 2.8348 O 0 0 0 0 0 0 -0.4553 8.2874 4.0563 H 0 0 0 0 0 0 0.9563 8.2904 3.0103 H 0 0 0 0 0 0 -0.0850 6.8677 3.0630 H 0 0 0 0 0 0 5.4166 6.5261 5.9560 H 0 0 0 0 0 0 5.0526 7.3800 4.5478 H 0 0 0 0 0 0 -1.4150 6.5792 5.2702 H 0 0 0 0 0 0 -1.1222 6.1841 6.9328 H 0 0 0 0 0 0 -2.2025 4.3056 5.8083 H 0 0 0 0 0 0 -0.6206 3.8097 6.3160 H 0 0 0 0 0 0 -1.6559 4.1719 3.5570 H 0 0 0 0 0 0 1.2726 3.2983 5.5287 H 0 0 0 0 0 0 3.2677 2.3049 4.5365 H 0 0 0 0 0 0 3.3828 1.9138 2.0936 H 0 0 0 0 0 0 0.8660 4.2590 -0.8161 H 0 0 0 0 0 0 4.3804 3.7945 0.0313 H 0 0 0 0 0 0 5.5278 5.5118 1.4066 H 0 0 0 0 0 0 2.1022 8.0888 1.0538 H 0 0 0 0 0 0 0.0606 5.6653 -0.1341 H 0 0 0 0 0 0 -0.6367 4.3198 0.2221 O 0 5 0 0 0 0 5.6067 7.6111 2.8384 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC04055752 > -104.546 > 0.000100807 > 1 $$$$ ZINC04055752 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.3188 7.4621 4.2521 C 0 0 0 0 0 0 1.3208 7.6925 5.3722 C 0 0 0 0 0 0 0.2247 6.8349 5.6113 C 0 0 0 0 0 0 -0.6275 7.1999 6.6646 C 0 0 0 0 0 0 -1.7205 6.4401 6.9480 O 0 0 0 0 0 0 -0.3954 8.2805 7.4263 N 0 0 0 0 0 0 -1.8322 5.7954 6.2655 H 0 0 0 0 0 0 0.6639 8.9945 7.1043 C 0 0 0 0 0 0 1.5377 8.7742 6.1460 N 0 0 0 0 0 0 0.9099 10.0792 7.8812 N 0 0 0 0 0 0 -0.0334 5.5858 4.7856 C 0 0 0 0 0 0 0.3616 4.3111 5.5498 C 0 0 0 0 0 0 -0.0182 3.1256 4.8088 N 0 0 0 0 0 0 0.7562 2.6603 3.8094 C 0 0 0 0 0 0 1.9822 2.0581 4.1599 C 0 0 0 0 0 0 2.8521 1.5786 3.1685 C 0 0 0 0 0 0 2.4888 1.6893 1.8165 C 0 0 0 0 0 0 1.2633 2.2864 1.4487 C 0 0 0 0 0 0 0.3816 2.8058 2.4384 C 0 0 0 0 0 0 -0.8785 3.5496 2.0556 C 0 0 0 0 0 0 -1.8841 3.4429 2.7948 O 0 0 0 0 0 0 0.9048 2.3355 -0.3184 S 0 0 0 0 0 0 -0.4820 1.9241 -0.5829 O 0 0 0 0 0 0 1.9999 1.6792 -1.0539 O 0 0 0 0 0 0 1.0199 4.0052 -0.6994 N 0 0 0 0 0 0 2.1087 4.7736 -0.5142 C 0 0 0 0 0 0 3.2996 4.4847 -1.2134 C 0 0 0 0 0 0 4.4569 5.2601 -1.0058 C 0 0 0 0 0 0 4.4412 6.3434 -0.1019 C 0 0 0 0 0 0 3.2419 6.6447 0.5796 C 0 0 0 0 0 0 2.0810 5.8694 0.3832 C 0 0 0 0 0 0 0.9525 6.1971 1.0850 O 0 0 0 0 0 0 5.6840 7.1589 0.1337 C 0 0 0 0 0 0 5.6485 8.0912 0.9680 O 0 0 0 0 0 0 1.8337 7.6005 3.2859 H 0 0 0 0 0 0 3.1544 8.1604 4.3069 H 0 0 0 0 0 0 2.7236 6.4510 4.2900 H 0 0 0 0 0 0 0.4551 10.0711 8.7759 H 0 0 0 0 0 0 1.8471 10.4356 7.8139 H 0 0 0 0 0 0 0.5000 5.6328 3.8360 H 0 0 0 0 0 0 -1.0882 5.5561 4.5071 H 0 0 0 0 0 0 -0.1331 4.2705 6.5202 H 0 0 0 0 0 0 1.4352 4.3070 5.7445 H 0 0 0 0 0 0 -0.9408 3.2604 4.3602 H 0 0 0 0 0 0 2.2594 1.9703 5.2000 H 0 0 0 0 0 0 3.7944 1.1296 3.4427 H 0 0 0 0 0 0 3.1568 1.3205 1.0526 H 0 0 0 0 0 0 0.1996 4.3865 -0.2093 H 0 0 0 0 0 0 3.3350 3.6609 -1.9097 H 0 0 0 0 0 0 5.3704 5.0300 -1.5345 H 0 0 0 0 0 0 3.2281 7.4796 1.2640 H 0 0 0 0 0 0 0.2332 5.5408 1.0675 H 0 0 0 0 0 0 -0.8397 4.3804 1.1180 O 0 5 0 0 0 0 6.7213 6.8738 -0.5079 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 11 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 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC04055752 > -190.444 > 0.000127693 > 1 $$$$ ZINC04068385 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -8.8965 9.5218 5.5634 C 0 0 0 0 0 0 -7.7670 9.0682 6.4925 C 0 0 0 0 0 0 -6.5974 8.8454 5.7269 O 0 0 0 0 0 0 -5.4698 8.4341 6.3439 C 0 0 0 0 0 0 -5.4029 8.2442 7.5603 O 0 0 0 0 0 0 -4.3309 8.2406 5.4028 C 0 0 0 0 0 0 -4.4555 8.5139 4.0189 C 0 0 0 0 0 0 -3.3580 8.3325 3.1571 C 0 0 0 0 0 0 -2.1313 7.8722 3.6656 C 0 0 0 0 0 0 -1.9887 7.5766 5.0365 C 0 0 0 0 0 0 -3.0921 7.7749 5.9020 C 0 0 0 0 0 0 -0.7143 7.1180 5.4656 N 0 0 0 0 0 0 -0.3858 6.4047 6.5593 C 0 0 0 0 0 0 -1.1720 6.1058 7.4581 O 0 0 0 0 0 0 1.0669 5.9157 6.6770 C 0 0 0 0 0 0 1.8430 5.8989 5.4405 N 0 0 0 0 0 0 1.6180 5.0395 4.4206 C 0 0 0 0 0 0 1.5586 3.6569 4.7014 C 0 0 0 0 0 0 1.2933 2.7284 3.6819 C 0 0 0 0 0 0 1.0370 3.1829 2.3780 C 0 0 0 0 0 0 1.0738 4.5620 2.0822 C 0 0 0 0 0 0 1.4216 5.5094 3.0850 C 0 0 0 0 0 0 1.5752 6.9728 2.7503 C 0 0 0 0 0 0 1.2164 7.8104 3.6109 O 0 0 0 0 0 0 0.5291 5.0402 0.4286 S 0 0 0 0 0 0 -0.4375 6.1459 0.5154 O 0 0 0 0 0 0 0.1652 3.8295 -0.3275 O 0 0 0 0 0 0 1.9331 5.6684 -0.3313 N 0 0 0 0 0 0 3.0582 4.9934 -0.6261 C 0 0 0 0 0 0 3.0133 3.8893 -1.5031 C 0 0 0 0 0 0 4.1896 3.1860 -1.8267 C 0 0 0 0 0 0 5.4327 3.5787 -1.2864 C 0 0 0 0 0 0 5.4758 4.6901 -0.4149 C 0 0 0 0 0 0 4.3013 5.3972 -0.0820 C 0 0 0 0 0 0 4.3957 6.4668 0.7682 O 0 0 0 0 0 0 6.6875 2.8247 -1.6396 C 0 0 0 0 0 0 7.7792 3.1948 -1.1523 O 0 0 0 0 0 0 -9.1078 8.7645 4.8081 H 0 0 0 0 0 0 -9.8127 9.7015 6.1253 H 0 0 0 0 0 0 -8.6307 10.4452 5.0484 H 0 0 0 0 0 0 -8.0500 8.1507 7.0107 H 0 0 0 0 0 0 -7.5734 9.8284 7.2508 H 0 0 0 0 0 0 -5.3859 8.8696 3.6021 H 0 0 0 0 0 0 -3.4459 8.5445 2.1015 H 0 0 0 0 0 0 -1.2966 7.7424 2.9886 H 0 0 0 0 0 0 -2.9983 7.5788 6.9597 H 0 0 0 0 0 0 0.0492 7.2961 4.8001 H 0 0 0 0 0 0 1.0668 4.9292 7.1397 H 0 0 0 0 0 0 1.5754 6.5762 7.3791 H 0 0 0 0 0 0 1.8836 6.8401 5.0220 H 0 0 0 0 0 0 1.7346 3.2979 5.7041 H 0 0 0 0 0 0 1.2630 1.6726 3.9037 H 0 0 0 0 0 0 0.7896 2.4739 1.6019 H 0 0 0 0 0 0 2.1297 6.5086 0.2294 H 0 0 0 0 0 0 2.0772 3.5777 -1.9399 H 0 0 0 0 0 0 4.1520 2.3401 -2.4975 H 0 0 0 0 0 0 6.4263 4.9943 -0.0017 H 0 0 0 0 0 0 3.5581 6.8254 1.1062 H 0 0 0 0 0 0 2.1498 7.3140 1.6922 O 0 5 0 0 0 0 6.6016 1.8445 -2.4152 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 59 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC04068385 > -52.4081 > 8.80174e-05 > 1 $$$$ ZINC04068408 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -4.1706 -5.0650 -0.9574 C 0 0 0 0 0 0 -3.0314 -4.0592 -0.9936 C 0 0 0 0 0 0 -2.2203 -3.9337 0.1542 C 0 0 0 0 0 0 -1.1653 -3.0067 0.1884 C 0 0 0 0 0 0 -0.8912 -2.1957 -0.9281 C 0 0 0 0 0 0 -1.7108 -2.3064 -2.0745 C 0 0 0 0 0 0 -2.7736 -3.2367 -2.1275 C 0 0 0 0 0 0 -3.5840 -3.3058 -3.3605 N 0 3 0 0 0 0 -3.8365 -2.2539 -3.9412 O 0 0 0 0 0 0 -3.9680 -4.4018 -3.7595 O 0 5 0 0 0 0 0.1860 -1.2783 -0.8131 N 0 0 0 0 0 0 0.9630 -0.7655 -1.7864 C 0 0 0 0 0 0 0.7720 -0.9666 -2.9870 O 0 0 0 0 0 0 2.1579 0.1223 -1.3718 C 0 0 1 0 0 0 3.0393 -0.4698 -1.6243 H 0 0 0 0 0 0 2.2106 1.4138 -2.2047 C 0 0 0 0 0 0 2.2271 0.4476 0.0481 N 0 0 0 0 0 0 3.2031 0.0485 0.8907 C 0 0 0 0 0 0 4.5370 0.3737 0.5647 C 0 0 0 0 0 0 5.5889 0.0284 1.4279 C 0 0 0 0 0 0 5.3043 -0.6055 2.6485 C 0 0 0 0 0 0 3.9753 -0.9341 2.9930 C 0 0 0 0 0 0 2.9064 -0.6729 2.0893 C 0 0 0 0 0 0 1.5130 -1.2003 2.3499 C 0 0 0 0 0 0 1.3594 -2.3204 2.8860 O 0 0 0 0 0 0 3.7226 -1.5763 4.6620 S 0 0 0 0 0 0 5.0165 -1.6107 5.3654 O 0 0 0 0 0 0 2.5826 -0.8984 5.2976 O 0 0 0 0 0 0 3.2622 -3.2130 4.4402 N 0 0 0 0 0 0 4.0101 -4.1925 3.9029 C 0 0 0 0 0 0 5.2276 -4.5670 4.5086 C 0 0 0 0 0 0 6.0090 -5.6016 3.9596 C 0 0 0 0 0 0 5.5832 -6.2854 2.8009 C 0 0 0 0 0 0 4.3592 -5.9130 2.2007 C 0 0 0 0 0 0 3.5729 -4.8742 2.7419 C 0 0 0 0 0 0 2.3951 -4.5467 2.1242 O 0 0 0 0 0 0 6.4218 -7.3942 2.2225 C 0 0 0 0 0 0 6.0195 -7.9931 1.2001 O 0 0 0 0 0 0 -3.9348 -5.9256 -1.5841 H 0 0 0 0 0 0 -4.3464 -5.4277 0.0557 H 0 0 0 0 0 0 -5.0982 -4.6161 -1.3130 H 0 0 0 0 0 0 -2.3952 -4.5450 1.0277 H 0 0 0 0 0 0 -0.5586 -2.9254 1.0824 H 0 0 0 0 0 0 -1.5363 -1.6773 -2.9339 H 0 0 0 0 0 0 0.4501 -1.0679 0.1557 H 0 0 0 0 0 0 3.1006 1.9964 -1.9691 H 0 0 0 0 0 0 2.2348 1.1974 -3.2733 H 0 0 0 0 0 0 1.3390 2.0398 -2.0119 H 0 0 0 0 0 0 1.3347 0.2917 0.5432 H 0 0 0 0 0 0 4.7552 0.8991 -0.3531 H 0 0 0 0 0 0 6.6075 0.2752 1.1696 H 0 0 0 0 0 0 6.1075 -0.8313 3.3341 H 0 0 0 0 0 0 2.3560 -3.1192 3.9629 H 0 0 0 0 0 0 5.5678 -4.0684 5.4031 H 0 0 0 0 0 0 6.9416 -5.8861 4.4248 H 0 0 0 0 0 0 4.0304 -6.4361 1.3147 H 0 0 0 0 0 0 1.9719 -3.7249 2.4218 H 0 0 0 0 0 0 0.5382 -0.5960 1.8440 O 0 5 0 0 0 0 7.5024 -7.6863 2.7853 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 36 57 1 0 0 0 37 38 2 0 0 0 37 59 1 0 0 0 M CHG 4 8 1 10 -1 58 -1 59 -1 M END > ZINC04068408 > 14_R_17_12_16_15 > -41.7519 > 0.000100055 > 1 > 14_R_17_12_16_15 $$$$ ZINC04068414 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.1369 3.4087 -3.5419 C 0 0 0 0 0 0 -0.0672 4.3168 -3.5256 C 0 0 0 0 0 0 0.5779 4.6578 -2.3168 C 0 0 0 0 0 0 0.1240 4.0956 -1.0807 C 0 0 0 0 0 0 -0.9017 3.1081 -1.1287 C 0 0 0 0 0 0 -1.5399 2.7922 -2.3472 C 0 0 0 0 0 0 -1.3641 2.0873 0.2922 S 0 0 0 0 0 0 -0.1595 1.5943 0.9771 O 0 0 0 0 0 0 -2.3887 1.1156 -0.1292 O 0 0 0 0 0 0 -2.1474 3.1452 1.3923 N 0 0 0 0 0 0 -3.3627 3.7059 1.2677 C 0 0 0 0 0 0 -4.5122 2.8927 1.1837 C 0 0 0 0 0 0 -5.7932 3.4719 1.1014 C 0 0 0 0 0 0 -5.9494 4.8744 1.1090 C 0 0 0 0 0 0 -4.7950 5.6867 1.1897 C 0 0 0 0 0 0 -3.5070 5.1139 1.2701 C 0 0 0 0 0 0 -2.4183 5.9413 1.3558 O 0 0 0 0 0 0 -7.3252 5.4851 1.0425 C 0 0 0 0 0 0 -7.4441 6.7309 1.0637 O 0 0 0 0 0 0 0.6697 4.5698 0.2460 C 0 0 0 0 0 0 1.8766 4.8882 0.3290 O 0 0 0 0 0 0 1.6262 5.5071 -2.3827 N 0 0 0 0 0 0 1.5545 6.8482 -2.9375 C 0 0 0 0 0 0 2.8523 7.3195 -3.5819 C 0 0 0 0 0 0 3.7508 8.0941 -2.8159 C 0 0 0 0 0 0 4.9496 8.5743 -3.3835 C 0 0 0 0 0 0 5.2794 8.2771 -4.7231 C 0 0 0 0 0 0 4.3977 7.4718 -5.4749 C 0 0 0 0 0 0 3.1872 6.9964 -4.9239 C 0 0 0 0 0 0 2.2971 6.1916 -5.7734 N 0 3 0 0 0 0 2.7506 5.1699 -6.2816 O 0 0 0 0 0 0 1.1657 6.6170 -5.9956 O 0 5 0 0 0 0 6.5404 8.8137 -5.3473 C 0 0 0 0 0 0 6.7829 8.5387 -6.5449 O 0 0 0 0 0 0 -1.6205 3.1602 -4.4741 H 0 0 0 0 0 0 0.2663 4.7442 -4.4582 H 0 0 0 0 0 0 -2.3272 2.0540 -2.3663 H 0 0 0 0 0 0 -1.4106 3.8431 1.5828 H 0 0 0 0 0 0 -4.4188 1.8179 1.1960 H 0 0 0 0 0 0 -6.6710 2.8455 1.0421 H 0 0 0 0 0 0 -4.9102 6.7606 1.1956 H 0 0 0 0 0 0 -1.5451 5.5150 1.3213 H 0 0 0 0 0 0 2.0714 5.4949 -1.4507 H 0 0 0 0 0 0 0.7195 6.9421 -3.6300 H 0 0 0 0 0 0 1.3144 7.5232 -2.1145 H 0 0 0 0 0 0 3.5194 8.3248 -1.7862 H 0 0 0 0 0 0 5.6287 9.1777 -2.7979 H 0 0 0 0 0 0 4.6507 7.2328 -6.4977 H 0 0 0 0 0 0 -8.3193 4.7245 0.9749 O 0 5 0 0 0 0 -0.1264 4.7550 1.1983 O 0 5 0 0 0 0 7.3007 9.5327 -4.6599 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 22 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 37 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 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 33 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 34 2 0 0 0 33 51 1 0 0 0 M CHG 5 30 1 32 -1 49 -1 50 -1 51 -1 M END > ZINC04068414 > 27.991 > 0.000114145 > 1 $$$$ ZINC04068423 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.8156 7.7464 -2.6920 C 0 0 0 0 0 0 5.5626 8.1071 -3.8232 C 0 0 0 0 0 0 5.1221 7.7164 -5.1003 C 0 0 0 0 0 0 3.9360 6.9628 -5.2842 C 0 0 0 0 0 0 3.1761 6.5974 -4.1252 C 0 0 0 0 0 0 3.6350 6.9996 -2.8438 C 0 0 0 0 0 0 1.8840 5.7816 -4.2299 C 0 0 0 0 0 0 1.2195 5.4480 -2.9684 N 0 0 0 0 0 0 0.1587 4.6382 -2.7610 C 0 0 0 0 0 0 -0.6055 4.2320 -3.8791 C 0 0 0 0 0 0 -1.6965 3.3624 -3.7301 C 0 0 0 0 0 0 -2.0020 2.8450 -2.4620 C 0 0 0 0 0 0 -1.2437 3.2227 -1.3332 C 0 0 0 0 0 0 -0.1930 4.1782 -1.4493 C 0 0 0 0 0 0 0.4973 4.7043 -0.2099 C 0 0 0 0 0 0 1.7283 4.9303 -0.2337 O 0 0 0 0 0 0 -1.5782 2.2906 0.1837 S 0 0 0 0 0 0 -0.3220 1.7666 0.7415 O 0 0 0 0 0 0 -2.6856 1.3509 -0.0671 O 0 0 0 0 0 0 -2.1739 3.4218 1.3296 N 0 0 0 0 0 0 -3.3912 3.9893 1.3928 C 0 0 0 0 0 0 -4.5468 3.1878 1.5055 C 0 0 0 0 0 0 -5.8176 3.7796 1.6424 C 0 0 0 0 0 0 -5.9568 5.1836 1.6783 C 0 0 0 0 0 0 -4.7976 5.9842 1.5578 C 0 0 0 0 0 0 -3.5202 5.3986 1.4177 C 0 0 0 0 0 0 -2.4235 6.2149 1.3228 O 0 0 0 0 0 0 -7.3172 5.8070 1.8567 C 0 0 0 0 0 0 -7.4193 7.0537 1.9065 O 0 0 0 0 0 0 3.5550 6.5930 -6.7091 C 0 0 0 0 0 0 2.5116 5.9491 -6.9573 O 0 0 0 0 0 0 5.1388 8.0354 -1.7037 H 0 0 0 0 0 0 6.4703 8.6798 -3.7174 H 0 0 0 0 0 0 5.7029 7.9974 -5.9665 H 0 0 0 0 0 0 3.0870 6.7391 -1.9493 H 0 0 0 0 0 0 2.1095 4.8516 -4.7534 H 0 0 0 0 0 0 1.1836 6.3393 -4.8526 H 0 0 0 0 0 0 1.7817 5.5357 -2.1157 H 0 0 0 0 0 0 -0.3604 4.5901 -4.8688 H 0 0 0 0 0 0 -2.2714 3.0674 -4.5941 H 0 0 0 0 0 0 -2.8037 2.1302 -2.3574 H 0 0 0 0 0 0 -1.4108 4.1182 1.3691 H 0 0 0 0 0 0 -4.4644 2.1123 1.5082 H 0 0 0 0 0 0 -6.6982 3.1616 1.7364 H 0 0 0 0 0 0 -4.8988 7.0591 1.5844 H 0 0 0 0 0 0 -1.5748 5.7811 1.1295 H 0 0 0 0 0 0 -0.1991 4.9939 0.7945 O 0 5 0 0 0 0 -8.3155 5.0561 1.9626 O 0 5 0 0 0 0 4.3164 6.9513 -7.6401 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 30 31 2 0 0 0 30 49 1 0 0 0 M CHG 3 47 -1 48 -1 49 -1 M END > ZINC04068423 > 34.3022 > 7.06826e-05 > 1 $$$$ ZINC04068432 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 5.9797 -1.8713 3.7099 C 0 0 0 0 0 0 5.8386 -1.6723 2.2006 C 0 0 0 0 0 0 4.9604 -2.6825 1.7023 O 0 0 0 0 0 0 4.5143 -2.6448 0.3635 C 0 0 1 0 0 0 3.0957 -1.9980 0.2931 C 0 0 2 0 0 0 2.3739 -2.7121 0.6905 H 0 0 0 0 0 0 2.7550 -1.7049 -1.1821 C 0 0 0 0 0 0 1.5986 -1.8220 -1.5851 O 0 0 0 0 0 0 3.7580 -1.2925 -1.9654 N 0 0 0 0 0 0 5.0695 -1.3438 -1.6710 C 0 0 0 0 0 0 5.9296 -0.9680 -2.4615 O 0 0 0 0 0 0 5.4256 -1.9131 -0.5002 N 0 0 0 0 0 0 3.0360 -0.7963 1.1215 N 0 0 0 0 0 0 2.0637 0.1324 1.0089 C 0 0 0 0 0 0 0.7476 -0.2415 1.3508 C 0 0 0 0 0 0 -0.3151 0.6609 1.1879 C 0 0 0 0 0 0 -0.0605 1.9507 0.6932 C 0 0 0 0 0 0 1.2523 2.3434 0.3528 C 0 0 0 0 0 0 2.3387 1.4335 0.4864 C 0 0 0 0 0 0 3.7317 1.7976 0.0255 C 0 0 0 0 0 0 3.8844 2.3996 -1.0611 O 0 0 0 0 0 0 1.4542 4.0494 -0.1998 S 0 0 0 0 0 0 0.1387 4.7127 -0.2115 O 0 0 0 0 0 0 2.5703 4.6880 0.5142 O 0 0 0 0 0 0 1.9264 3.9138 -1.8449 N 0 0 0 0 0 0 1.1914 3.4073 -2.8511 C 0 0 0 0 0 0 -0.0001 4.0545 -3.2388 C 0 0 0 0 0 0 -0.7699 3.5553 -4.3069 C 0 0 0 0 0 0 -0.3598 2.4026 -5.0102 C 0 0 0 0 0 0 0.8325 1.7535 -4.6176 C 0 0 0 0 0 0 1.6097 2.2457 -3.5476 C 0 0 0 0 0 0 2.7580 1.5782 -3.2099 O 0 0 0 0 0 0 -1.1799 1.8839 -6.1620 C 0 0 0 0 0 0 -0.7842 0.8750 -6.7882 O 0 0 0 0 0 0 4.5018 -4.1169 -0.0948 C 0 0 0 0 0 0 6.6468 -1.1228 4.1371 H 0 0 0 0 0 0 5.0102 -1.7741 4.1987 H 0 0 0 0 0 0 6.3794 -2.8583 3.9397 H 0 0 0 0 0 0 6.8175 -1.7533 1.7274 H 0 0 0 0 0 0 5.4658 -0.6698 2.0045 H 0 0 0 0 0 0 3.5002 -0.8877 -2.8533 H 0 0 0 0 0 0 6.4120 -2.0034 -0.3291 H 0 0 0 0 0 0 3.9217 -0.2771 1.0123 H 0 0 0 0 0 0 0.5495 -1.2369 1.7193 H 0 0 0 0 0 0 -1.3228 0.3629 1.4338 H 0 0 0 0 0 0 -0.8771 2.6461 0.5700 H 0 0 0 0 0 0 2.8424 3.4473 -1.7642 H 0 0 0 0 0 0 -0.3262 4.9448 -2.7233 H 0 0 0 0 0 0 -1.6801 4.0557 -4.6035 H 0 0 0 0 0 0 1.1461 0.8694 -5.1530 H 0 0 0 0 0 0 3.2289 1.9166 -2.4289 H 0 0 0 0 0 0 4.1681 -4.2056 -1.1291 H 0 0 0 0 0 0 5.5020 -4.5417 -0.0099 H 0 0 0 0 0 0 3.8271 -4.6922 0.5397 H 0 0 0 0 0 0 4.7081 1.3327 0.6552 O 0 5 0 0 0 0 -2.2368 2.4845 -6.4664 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 13 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 35 52 1 0 0 0 35 53 1 0 0 0 35 54 1 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC04068432 > 4_S_3_12_5_35 > 5_R_13_7_4_6 > -85.745 > 9.5582e-05 > 1 > 4_S_3_12_5_35 > 5_R_13_7_4_6 $$$$ ZINC04068436 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.8954 0.8135 8.6376 C 0 0 0 0 0 0 2.6893 1.8399 7.5301 C 0 0 0 0 0 0 2.7485 3.1577 7.8188 C 0 0 0 0 0 0 2.5675 4.1948 6.7931 C 0 0 0 0 0 0 2.5931 5.3892 7.0893 O 0 0 0 0 0 0 2.3623 3.7539 5.4115 C 0 0 0 0 0 0 2.3007 2.4454 5.1127 C 0 0 0 0 0 0 2.4221 1.2918 6.1110 C 0 0 1 0 0 0 3.6214 0.4271 5.6729 C 0 0 0 0 0 0 1.1195 0.4331 6.1032 C 0 0 2 0 0 0 1.2396 -0.4274 6.7592 H 0 0 0 0 0 0 0.6908 -0.0058 4.7790 N 0 0 0 0 0 0 1.0501 -1.1719 4.2004 C 0 0 0 0 0 0 0.8668 -2.3615 4.9394 C 0 0 0 0 0 0 1.2506 -3.6032 4.4103 C 0 0 0 0 0 0 1.8060 -3.6650 3.1230 C 0 0 0 0 0 0 1.9828 -2.4900 2.3614 C 0 0 0 0 0 0 1.6269 -1.2183 2.8929 C 0 0 0 0 0 0 1.9090 0.0511 2.1239 C 0 0 0 0 0 0 1.0898 0.9938 2.2005 O 0 0 0 0 0 0 2.6566 -2.7173 0.7028 S 0 0 0 0 0 0 1.8989 -1.9299 -0.2812 O 0 0 0 0 0 0 2.8663 -4.1551 0.4585 O 0 0 0 0 0 0 4.2246 -2.0239 0.8040 N 0 0 0 0 0 0 5.1969 -2.3861 1.6615 C 0 0 0 0 0 0 5.6781 -3.7126 1.6727 C 0 0 0 0 0 0 6.6807 -4.1017 2.5820 C 0 0 0 0 0 0 7.2280 -3.1701 3.4897 C 0 0 0 0 0 0 6.7604 -1.8376 3.4622 C 0 0 0 0 0 0 5.7526 -1.4415 2.5588 C 0 0 0 0 0 0 5.3315 -0.1393 2.5774 O 0 0 0 0 0 0 8.2909 -3.5945 4.4679 C 0 0 0 0 0 0 8.7527 -2.7514 5.2695 O 0 0 0 0 0 0 -0.4209 1.4854 6.8087 Br 0 0 0 0 0 0 3.7510 0.1729 8.4246 H 0 0 0 0 0 0 3.0848 1.2976 9.5956 H 0 0 0 0 0 0 2.0135 0.1861 8.7599 H 0 0 0 0 0 0 2.9363 3.4953 8.8255 H 0 0 0 0 0 0 2.2696 4.5004 4.6379 H 0 0 0 0 0 0 2.1680 2.1706 4.0770 H 0 0 0 0 0 0 3.5489 0.1462 4.6229 H 0 0 0 0 0 0 4.5650 0.9617 5.7855 H 0 0 0 0 0 0 3.6933 -0.5018 6.2371 H 0 0 0 0 0 0 0.6924 0.7261 4.0537 H 0 0 0 0 0 0 0.4238 -2.3273 5.9231 H 0 0 0 0 0 0 1.1171 -4.5054 4.9875 H 0 0 0 0 0 0 2.0989 -4.6201 2.7133 H 0 0 0 0 0 0 4.0089 -1.0231 0.8937 H 0 0 0 0 0 0 5.2827 -4.4432 0.9843 H 0 0 0 0 0 0 7.0411 -5.1200 2.5933 H 0 0 0 0 0 0 7.1817 -1.1206 4.1514 H 0 0 0 0 0 0 4.4650 0.0297 2.1656 H 0 0 0 0 0 0 3.0185 0.1932 1.5591 O 0 5 0 0 0 0 8.6795 -4.7853 4.4542 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC04068436 > 8_S_10_2_7_9 > 10_R_34_12_8_11 > -50.8222 > 9.23775e-05 > 1 > 8_S_10_2_7_9 > 10_R_34_12_8_11 $$$$ ZINC04068440 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 6.8519 -0.6256 3.3674 C 0 0 0 0 0 0 5.3206 -0.6180 3.1603 C 0 0 1 0 0 0 4.8202 -2.0162 2.7009 C 0 0 0 0 0 0 5.2572 -2.6104 1.7112 O 0 0 0 0 0 0 3.8739 -2.5510 3.6868 C 0 0 0 0 0 0 3.1648 -3.7656 3.6573 C 0 0 0 0 0 0 2.3123 -4.0660 4.7438 C 0 0 0 0 0 0 2.1854 -3.1646 5.8292 C 0 0 0 0 0 0 2.9084 -1.9500 5.8418 C 0 0 0 0 0 0 3.7485 -1.6667 4.7492 C 0 0 0 0 0 0 4.5999 -0.4921 4.5252 C 0 0 0 0 0 0 4.7953 0.4295 5.3221 O 0 0 0 0 0 0 4.9074 0.4706 2.2666 N 0 0 0 0 0 0 4.9881 0.4386 0.9177 C 0 0 0 0 0 0 6.2629 0.5100 0.3173 C 0 0 0 0 0 0 6.4033 0.4368 -1.0772 C 0 0 0 0 0 0 5.2664 0.2501 -1.8795 C 0 0 0 0 0 0 3.9828 0.1745 -1.2976 C 0 0 0 0 0 0 3.8131 0.3302 0.1077 C 0 0 0 0 0 0 2.4333 0.4074 0.7242 C 0 0 0 0 0 0 1.5217 1.0243 0.1265 O 0 0 0 0 0 0 2.6287 -0.2402 -2.4193 S 0 0 0 0 0 0 3.1667 -0.4156 -3.7797 O 0 0 0 0 0 0 1.7943 -1.3045 -1.8411 O 0 0 0 0 0 0 1.6576 1.1724 -2.4772 N 0 0 0 0 0 0 2.0187 2.3770 -2.9532 C 0 0 0 0 0 0 2.3944 2.5209 -4.3053 C 0 0 0 0 0 0 2.7608 3.7817 -4.8146 C 0 0 0 0 0 0 2.7501 4.9224 -3.9839 C 0 0 0 0 0 0 2.3652 4.7766 -2.6320 C 0 0 0 0 0 0 2.0012 3.5160 -2.1128 C 0 0 0 0 0 0 1.6365 3.4260 -0.7957 O 0 0 0 0 0 0 3.1392 6.2684 -4.5363 C 0 0 0 0 0 0 3.1157 7.2676 -3.7832 O 0 0 0 0 0 0 7.2231 0.3815 3.5584 H 0 0 0 0 0 0 7.1376 -1.2481 4.2159 H 0 0 0 0 0 0 7.3723 -1.0180 2.4941 H 0 0 0 0 0 0 3.2630 -4.4347 2.8141 H 0 0 0 0 0 0 1.7435 -4.9838 4.7373 H 0 0 0 0 0 0 1.5207 -3.3994 6.6471 H 0 0 0 0 0 0 2.8134 -1.2452 6.6554 H 0 0 0 0 0 0 3.8841 0.5254 2.4228 H 0 0 0 0 0 0 7.1434 0.6411 0.9263 H 0 0 0 0 0 0 7.3811 0.5020 -1.5292 H 0 0 0 0 0 0 5.3773 0.1521 -2.9491 H 0 0 0 0 0 0 1.3116 1.2325 -1.5092 H 0 0 0 0 0 0 2.3977 1.6660 -4.9636 H 0 0 0 0 0 0 3.0494 3.8883 -5.8500 H 0 0 0 0 0 0 2.3539 5.6482 -1.9942 H 0 0 0 0 0 0 1.5569 2.5290 -0.4298 H 0 0 0 0 0 0 2.2797 -0.0197 1.8928 O 0 5 0 0 0 0 3.4763 6.3495 -5.7405 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 13 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 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC04068440 > 28.4234 > 7.43326e-05 > 1 > 2_ANR_1_3_11_13 $$$$ ZINC04068441 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 3.4514 -0.6364 2.1382 C 0 0 0 0 0 0 2.7707 -0.5545 3.5149 C 0 0 0 0 0 0 2.0231 -1.8397 3.9514 C 0 0 1 0 0 0 2.7126 -2.6815 3.8938 H 0 0 0 0 0 0 1.6086 -1.7332 5.4320 C 0 0 0 0 0 0 2.3855 -1.3567 6.3080 O 0 0 0 0 0 0 0.2689 -2.0113 5.6670 N 0 0 0 0 0 0 -0.6840 -1.1636 6.7991 S 0 0 0 0 0 0 -2.0768 -1.5833 6.5822 O 0 0 0 0 0 0 -0.0787 -1.3013 8.1339 O 0 0 0 0 0 0 -0.5141 0.5285 6.2324 C 0 0 0 0 0 0 0.2929 1.4310 6.9527 C 0 0 0 0 0 0 0.4520 2.7508 6.4826 C 0 0 0 0 0 0 -0.1861 3.1589 5.2932 C 0 0 0 0 0 0 -0.9845 2.2483 4.5719 C 0 0 0 0 0 0 -1.1567 0.9330 5.0475 C 0 0 0 0 0 0 0.0103 4.7777 4.7310 Cl 0 0 0 0 0 0 0.8704 -2.0879 3.0826 N 0 0 0 0 0 0 0.8681 -2.5942 1.8337 C 0 0 0 0 0 0 1.6122 -3.7625 1.5631 C 0 0 0 0 0 0 1.6308 -4.3110 0.2711 C 0 0 0 0 0 0 0.8793 -3.7076 -0.7506 C 0 0 0 0 0 0 0.1213 -2.5446 -0.4938 C 0 0 0 0 0 0 0.1323 -1.9428 0.7960 C 0 0 0 0 0 0 -0.5573 -0.6202 1.0567 C 0 0 0 0 0 0 -1.0146 -0.4049 2.2045 O 0 0 0 0 0 0 -0.8796 -1.9295 -1.8632 S 0 0 0 0 0 0 -0.7108 -2.8213 -3.0235 O 0 0 0 0 0 0 -2.2378 -1.6048 -1.4020 O 0 0 0 0 0 0 -0.1272 -0.4494 -2.2941 N 0 0 0 0 0 0 1.1407 -0.3047 -2.7187 C 0 0 0 0 0 0 1.5546 -0.9153 -3.9210 C 0 0 0 0 0 0 2.8828 -0.7819 -4.3695 C 0 0 0 0 0 0 3.8186 -0.0297 -3.6280 C 0 0 0 0 0 0 3.3978 0.5922 -2.4312 C 0 0 0 0 0 0 2.0704 0.4601 -1.9730 C 0 0 0 0 0 0 1.7163 1.0767 -0.8029 O 0 0 0 0 0 0 5.2389 0.1040 -4.1092 C 0 0 0 0 0 0 6.0509 0.7744 -3.4328 O 0 0 0 0 0 0 2.7239 -0.6796 1.3278 H 0 0 0 0 0 0 4.0629 0.2473 1.9552 H 0 0 0 0 0 0 4.0969 -1.5106 2.0587 H 0 0 0 0 0 0 2.0856 0.2956 3.5244 H 0 0 0 0 0 0 3.5458 -0.3186 4.2457 H 0 0 0 0 0 0 -0.2663 -2.1930 4.8168 H 0 0 0 0 0 0 0.7954 1.0988 7.8494 H 0 0 0 0 0 0 1.0723 3.4479 7.0255 H 0 0 0 0 0 0 -1.4550 2.5431 3.6438 H 0 0 0 0 0 0 -1.7599 0.2293 4.4906 H 0 0 0 0 0 0 0.2112 -1.2867 3.0376 H 0 0 0 0 0 0 2.1761 -4.2466 2.3456 H 0 0 0 0 0 0 2.2106 -5.1979 0.0651 H 0 0 0 0 0 0 0.8790 -4.1401 -1.7402 H 0 0 0 0 0 0 -0.3206 0.1351 -1.4702 H 0 0 0 0 0 0 0.8555 -1.4910 -4.5079 H 0 0 0 0 0 0 3.1984 -1.2549 -5.2880 H 0 0 0 0 0 0 4.1115 1.1710 -1.8634 H 0 0 0 0 0 0 0.8544 0.8275 -0.4289 H 0 0 0 0 0 0 -0.5111 0.2856 0.1942 O 0 5 0 0 0 0 5.5680 -0.4649 -5.1758 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 18 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 38 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 37 58 1 0 0 0 38 39 2 0 0 0 38 60 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC04068441 > 3_S_18_5_2_4 > -85.5153 > 8.30633e-05 > 1 > 3_S_18_5_2_4 $$$$ ZINC04068445 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.4786 0.3124 5.9502 C 0 0 0 0 0 0 3.1379 0.7192 5.3132 C 0 0 1 0 0 0 2.8073 2.2305 5.4161 C 0 0 0 0 0 0 1.7159 2.4211 4.3384 C 0 0 0 0 0 0 1.5000 0.9776 3.8094 C 0 0 1 0 0 0 0.9897 0.9589 2.8477 H 0 0 0 0 0 0 2.9518 0.4068 3.7991 C 0 0 1 0 0 0 3.9403 1.1783 2.8745 C 0 0 0 0 0 0 3.0712 -1.1222 3.4488 C 0 0 0 0 0 0 2.5015 -1.4876 2.1586 N 0 0 0 0 0 0 3.0677 -1.2417 0.9597 C 0 0 0 0 0 0 4.3932 -1.6773 0.7476 C 0 0 0 0 0 0 5.0567 -1.3908 -0.4547 C 0 0 0 0 0 0 4.3910 -0.6676 -1.4565 C 0 0 0 0 0 0 3.0615 -0.2319 -1.2666 C 0 0 0 0 0 0 2.3723 -0.5065 -0.0507 C 0 0 0 0 0 0 0.9768 0.0234 0.2028 C 0 0 0 0 0 0 0.6817 1.1909 -0.1416 O 0 0 0 0 0 0 2.3334 0.6867 -2.6377 S 0 0 0 0 0 0 3.3149 0.7852 -3.7323 O 0 0 0 0 0 0 0.9793 0.1964 -2.9352 O 0 0 0 0 0 0 2.1731 2.2780 -2.0090 N 0 0 0 0 0 0 3.1637 3.0193 -1.4775 C 0 0 0 0 0 0 4.3068 3.3308 -2.2440 C 0 0 0 0 0 0 5.3592 4.0820 -1.6853 C 0 0 0 0 0 0 5.2845 4.5435 -0.3539 C 0 0 0 0 0 0 4.1301 4.2499 0.4046 C 0 0 0 0 0 0 3.0747 3.4941 -0.1453 C 0 0 0 0 0 0 1.9840 3.2312 0.6385 O 0 0 0 0 0 0 6.4182 5.3334 0.2436 C 0 0 0 0 0 0 6.3324 5.7181 1.4316 O 0 0 0 0 0 0 0.7942 0.1093 4.8885 C 0 0 1 0 0 0 0.5408 -0.8748 4.4961 H 0 0 0 0 0 0 1.9146 0.0104 5.9122 C 0 0 0 0 0 0 1.8574 -0.5461 7.0101 O 0 0 0 0 0 0 -0.8584 0.9213 5.6674 Br 0 0 0 0 0 0 5.3142 0.7978 5.4460 H 0 0 0 0 0 0 4.5121 0.5979 7.0017 H 0 0 0 0 0 0 4.6341 -0.7651 5.8949 H 0 0 0 0 0 0 2.4408 2.5048 6.4071 H 0 0 0 0 0 0 3.6754 2.8594 5.2172 H 0 0 0 0 0 0 2.0630 3.0748 3.5361 H 0 0 0 0 0 0 0.8097 2.8797 4.7309 H 0 0 0 0 0 0 3.5662 1.2219 1.8533 H 0 0 0 0 0 0 4.1282 2.2121 3.1550 H 0 0 0 0 0 0 4.9143 0.6918 2.8411 H 0 0 0 0 0 0 2.5919 -1.7682 4.1826 H 0 0 0 0 0 0 4.1206 -1.4151 3.4765 H 0 0 0 0 0 0 1.4968 -1.2692 2.0441 H 0 0 0 0 0 0 4.9128 -2.2274 1.5171 H 0 0 0 0 0 0 6.0757 -1.7135 -0.6037 H 0 0 0 0 0 0 4.9064 -0.4357 -2.3764 H 0 0 0 0 0 0 1.4076 2.1562 -1.3339 H 0 0 0 0 0 0 4.3872 2.9946 -3.2660 H 0 0 0 0 0 0 6.2369 4.3112 -2.2720 H 0 0 0 0 0 0 4.0675 4.6060 1.4224 H 0 0 0 0 0 0 1.4370 2.4770 0.3524 H 0 0 0 0 0 0 0.1969 -0.6575 0.9078 O 0 5 0 0 0 0 7.4201 5.5789 -0.4672 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 1 0 0 0 2 34 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 51 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 58 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 36 1 0 0 0 34 35 2 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC04068445 > 2_R_34_7_3_1 > 5_S_32_7_4_6 > 7_S_9_2_5_8 > 32_S_36_34_5_33 > 15.6772 > 9.73076e-05 > 1 > 2_R_34_7_3_1 > 5_S_32_7_4_6 > 7_S_9_2_5_8 > 32_S_36_34_5_33 $$$$ ZINC04068455 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.6537 3.5223 2.1495 C 0 0 0 0 0 0 0.5769 4.2074 1.3152 C 0 0 0 0 0 0 0.6221 5.4305 1.1775 O 0 0 0 0 0 0 -0.4796 3.3514 0.7134 C 0 0 0 0 0 0 -0.3741 1.9423 0.7022 C 0 0 0 0 0 0 -1.3953 1.1565 0.1401 C 0 0 0 0 0 0 -2.5531 1.7587 -0.3960 C 0 0 0 0 0 0 -3.6891 0.9948 -0.9413 C 0 0 0 0 0 0 -4.7476 1.6590 -1.4411 C 0 0 0 0 0 0 -4.8230 3.1355 -1.4687 C 0 0 0 0 0 0 -5.7810 3.7317 -1.9588 O 0 0 0 0 0 0 -3.7543 3.8055 -0.9411 O 0 0 0 0 0 0 -2.6543 3.1676 -0.4096 C 0 0 0 0 0 0 -1.6178 3.9539 0.1332 C 0 0 0 0 0 0 -3.6468 -0.5260 -0.9533 C 0 0 0 0 0 0 -3.6433 -1.1129 0.3772 N 0 0 0 0 0 0 -3.5262 -2.4292 0.6657 C 0 0 0 0 0 0 -4.0918 -3.3700 -0.2257 C 0 0 0 0 0 0 -3.9820 -4.7486 0.0137 C 0 0 0 0 0 0 -3.2642 -5.2032 1.1302 C 0 0 0 0 0 0 -2.6780 -4.2836 2.0250 C 0 0 0 0 0 0 -2.8424 -2.8815 1.8396 C 0 0 0 0 0 0 -2.3226 -1.9098 2.8736 C 0 0 0 0 0 0 -2.5068 -2.1550 4.0893 O 0 0 0 0 0 0 -1.6371 -4.9934 3.3203 S 0 0 0 0 0 0 -1.6195 -6.4592 3.1723 O 0 0 0 0 0 0 -0.3575 -4.2726 3.4019 O 0 0 0 0 0 0 -2.4800 -4.6770 4.7805 N 0 0 0 0 0 0 -3.6767 -5.1754 5.1376 C 0 0 0 0 0 0 -3.8447 -6.5675 5.2917 C 0 0 0 0 0 0 -5.0918 -7.0990 5.6727 C 0 0 0 0 0 0 -6.1910 -6.2479 5.9148 C 0 0 0 0 0 0 -6.0170 -4.8530 5.7697 C 0 0 0 0 0 0 -4.7719 -4.3128 5.3839 C 0 0 0 0 0 0 -4.6551 -2.9543 5.2550 O 0 0 0 0 0 0 -7.5216 -6.8231 6.3231 C 0 0 0 0 0 0 -8.4813 -6.0491 6.5379 O 0 0 0 0 0 0 2.2948 2.9127 1.5139 H 0 0 0 0 0 0 2.2692 4.2650 2.6556 H 0 0 0 0 0 0 1.1950 2.8830 2.9045 H 0 0 0 0 0 0 0.4679 1.4283 1.1430 H 0 0 0 0 0 0 -1.2903 0.0815 0.1756 H 0 0 0 0 0 0 -5.5907 1.1166 -1.8397 H 0 0 0 0 0 0 -1.7139 5.0303 0.1262 H 0 0 0 0 0 0 -4.5175 -0.8949 -1.4951 H 0 0 0 0 0 0 -2.7652 -0.8589 -1.5028 H 0 0 0 0 0 0 -3.0946 -0.5946 1.0815 H 0 0 0 0 0 0 -4.6379 -3.0433 -1.0963 H 0 0 0 0 0 0 -4.4329 -5.4562 -0.6650 H 0 0 0 0 0 0 -3.1494 -6.2637 1.2976 H 0 0 0 0 0 0 -2.4686 -3.6476 4.8183 H 0 0 0 0 0 0 -3.0160 -7.2377 5.1230 H 0 0 0 0 0 0 -5.2177 -8.1657 5.7872 H 0 0 0 0 0 0 -6.8559 -4.1989 5.9568 H 0 0 0 0 0 0 -3.8388 -2.6262 4.8409 H 0 0 0 0 0 0 -1.8125 -0.8332 2.4903 O 0 5 0 0 0 0 -7.6299 -8.0663 6.4361 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 35 55 1 0 0 0 36 37 2 0 0 0 36 57 1 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC04068455 > -29.9814 > 0.000129424 > 1 $$$$ ZINC04068461 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.5642 9.4133 -1.0041 C 0 0 0 0 0 0 5.3527 8.2031 -1.6826 C 0 0 0 0 0 0 4.2172 7.4127 -1.4064 C 0 0 0 0 0 0 3.2692 7.8232 -0.4188 C 0 0 0 0 0 0 3.4827 9.0707 0.2334 C 0 0 0 0 0 0 4.6268 9.8469 -0.0530 C 0 0 0 0 0 0 2.3328 9.7690 1.4360 S 0 0 0 0 0 0 2.8311 11.0841 1.8751 O 0 0 0 0 0 0 0.9466 9.6524 0.9593 O 0 0 0 0 0 0 2.4877 8.7324 2.7952 N 0 0 0 0 0 0 3.6197 8.5103 3.4876 C 0 0 0 0 0 0 4.2372 9.5716 4.1821 C 0 0 0 0 0 0 5.4334 9.3595 4.8944 C 0 0 0 0 0 0 6.0298 8.0812 4.9313 C 0 0 0 0 0 0 5.4008 7.0162 4.2488 C 0 0 0 0 0 0 4.2052 7.2210 3.5293 C 0 0 0 0 0 0 3.6449 6.1569 2.8749 O 0 0 0 0 0 0 7.3153 7.8625 5.6840 C 0 0 0 0 0 0 7.8305 6.7219 5.6912 O 0 0 0 0 0 0 2.1156 6.9256 -0.0317 C 0 0 0 0 0 0 1.8410 6.7700 1.1812 O 0 0 0 0 0 0 4.0873 6.2505 -2.0740 N 0 0 0 0 0 0 5.0848 5.1931 -1.9734 C 0 0 0 0 0 0 4.5030 3.7916 -2.2029 C 0 0 0 0 0 0 4.6937 3.2493 -3.2943 O 0 0 0 0 0 0 3.7566 3.1276 -1.0905 C 0 0 0 0 0 0 3.1969 1.8483 -1.3077 C 0 0 0 0 0 0 2.4703 1.1987 -0.2901 C 0 0 0 0 0 0 2.2849 1.8119 0.9705 C 0 0 0 0 0 0 2.8511 3.0869 1.1914 C 0 0 0 0 0 0 3.5814 3.7351 0.1755 C 0 0 0 0 0 0 1.5156 1.1274 2.0302 N 0 3 0 0 0 0 1.0007 0.0434 1.7617 O 0 0 0 0 0 0 1.4367 1.6503 3.1366 O 0 5 0 0 0 0 6.4401 10.0083 -1.2130 H 0 0 0 0 0 0 6.0707 7.8775 -2.4205 H 0 0 0 0 0 0 4.7855 10.7806 0.4657 H 0 0 0 0 0 0 2.0816 7.8573 2.4373 H 0 0 0 0 0 0 3.7980 10.5573 4.1698 H 0 0 0 0 0 0 5.9077 10.1760 5.4192 H 0 0 0 0 0 0 5.8537 6.0360 4.2788 H 0 0 0 0 0 0 2.9172 6.3712 2.2646 H 0 0 0 0 0 0 3.1299 5.9104 -1.8729 H 0 0 0 0 0 0 5.5789 5.2283 -1.0020 H 0 0 0 0 0 0 5.8571 5.3691 -2.7216 H 0 0 0 0 0 0 3.3126 1.3651 -2.2674 H 0 0 0 0 0 0 2.0440 0.2260 -0.4841 H 0 0 0 0 0 0 2.7144 3.5920 2.1384 H 0 0 0 0 0 0 3.9706 4.7204 0.3893 H 0 0 0 0 0 0 7.8365 8.8341 6.2789 O 0 5 0 0 0 0 1.5803 6.2230 -0.9183 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 22 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 37 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 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 M CHG 4 32 1 34 -1 50 -1 51 -1 M END > ZINC04068461 > 1.73216 > 0.000126922 > 1 $$$$ ZINC04068463 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.3719 3.3352 -3.1401 C 0 0 0 0 0 0 7.3746 4.6653 -3.6396 O 0 0 0 0 0 0 6.1530 5.2419 -3.9128 C 0 0 0 0 0 0 4.9345 4.5245 -3.9754 C 0 0 0 0 0 0 3.7285 5.1913 -4.2556 C 0 0 0 0 0 0 3.7080 6.5879 -4.4562 C 0 0 0 0 0 0 2.4777 7.3575 -4.7136 C 0 0 0 0 0 0 2.5610 8.6887 -4.8936 C 0 0 0 0 0 0 3.8438 9.4222 -4.8462 C 0 0 0 0 0 0 3.9111 10.6352 -5.0397 O 0 0 0 0 0 0 4.9602 8.6718 -4.6028 O 0 0 0 0 0 0 4.9218 7.3080 -4.4044 C 0 0 0 0 0 0 6.1308 6.6314 -4.1430 C 0 0 0 0 0 0 1.1384 6.6427 -4.8096 C 0 0 0 0 0 0 0.7035 6.0602 -3.5507 N 0 0 0 0 0 0 -0.4194 5.3315 -3.3556 C 0 0 0 0 0 0 -1.5733 5.6491 -4.1089 C 0 0 0 0 0 0 -2.7586 4.9125 -3.9598 C 0 0 0 0 0 0 -2.7890 3.8181 -3.0824 C 0 0 0 0 0 0 -1.6456 3.4729 -2.3317 C 0 0 0 0 0 0 -0.4577 4.2534 -2.4143 C 0 0 0 0 0 0 0.7163 3.9545 -1.5112 C 0 0 0 0 0 0 1.8753 4.0659 -1.9702 O 0 0 0 0 0 0 -1.7602 1.9452 -1.3733 S 0 0 0 0 0 0 -0.5690 1.1110 -1.5940 O 0 0 0 0 0 0 -3.0927 1.3502 -1.5765 O 0 0 0 0 0 0 -1.7155 2.4524 0.2648 N 0 0 0 0 0 0 -2.6383 3.1985 0.8971 C 0 0 0 0 0 0 -3.9584 2.7211 1.0361 C 0 0 0 0 0 0 -4.9303 3.4912 1.7034 C 0 0 0 0 0 0 -4.5981 4.7485 2.2512 C 0 0 0 0 0 0 -3.2723 5.2197 2.1193 C 0 0 0 0 0 0 -2.2936 4.4561 1.4482 C 0 0 0 0 0 0 -1.0234 4.9578 1.3455 O 0 0 0 0 0 0 -5.6423 5.5661 2.9647 C 0 0 0 0 0 0 -5.3240 6.6760 3.4476 O 0 0 0 0 0 0 7.0351 2.6268 -3.8979 H 0 0 0 0 0 0 8.3855 3.0549 -2.8544 H 0 0 0 0 0 0 6.7416 3.2413 -2.2540 H 0 0 0 0 0 0 4.8816 3.4618 -3.7932 H 0 0 0 0 0 0 2.8168 4.6115 -4.2720 H 0 0 0 0 0 0 1.6706 9.2683 -5.0812 H 0 0 0 0 0 0 7.0533 7.1896 -4.0977 H 0 0 0 0 0 0 1.1949 5.8664 -5.5740 H 0 0 0 0 0 0 0.3867 7.3592 -5.1399 H 0 0 0 0 0 0 1.4522 5.6230 -2.9897 H 0 0 0 0 0 0 -1.5701 6.4790 -4.7973 H 0 0 0 0 0 0 -3.6377 5.1756 -4.5278 H 0 0 0 0 0 0 -3.6896 3.2295 -2.9915 H 0 0 0 0 0 0 -0.7748 2.8662 0.3372 H 0 0 0 0 0 0 -4.2338 1.7578 0.6354 H 0 0 0 0 0 0 -5.9410 3.1238 1.8057 H 0 0 0 0 0 0 -3.0143 6.1805 2.5398 H 0 0 0 0 0 0 -0.4171 4.4859 0.7493 H 0 0 0 0 0 0 0.5076 3.7071 -0.2999 O 0 5 0 0 0 0 -6.8057 5.1094 3.0545 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 42 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 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 35 36 2 0 0 0 35 56 1 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC04068463 > -26.6801 > 0.000112805 > 1 $$$$ ZINC04068465 3D Structure written by MMmdl. 58 63 0 0 1 0 999 V2000 2.7655 0.1449 5.8662 C 0 0 0 0 0 0 2.3073 0.2457 4.5439 C 0 0 0 0 0 0 3.2152 0.3215 3.4629 C 0 0 0 0 0 0 4.6261 0.3245 3.7150 C 0 0 0 0 0 0 5.0698 0.1334 5.0552 C 0 0 0 0 0 0 4.1439 0.0704 6.1183 C 0 0 0 0 0 0 6.7955 -0.1982 5.4926 S 0 0 0 0 0 0 6.8879 -0.4093 6.9483 O 0 0 0 0 0 0 7.3594 -1.2170 4.5939 O 0 0 0 0 0 0 7.6587 1.2513 5.1740 N 0 0 0 0 0 0 7.6658 2.3920 5.8857 C 0 0 0 0 0 0 8.0853 2.3870 7.2327 C 0 0 0 0 0 0 8.1588 3.5887 7.9636 C 0 0 0 0 0 0 7.8222 4.8191 7.3598 C 0 0 0 0 0 0 7.3947 4.8200 6.0121 C 0 0 0 0 0 0 7.3162 3.6193 5.2731 C 0 0 0 0 0 0 6.9117 3.6725 3.9649 O 0 0 0 0 0 0 7.9333 6.1033 8.1403 C 0 0 0 0 0 0 7.6484 7.1869 7.5820 O 0 0 0 0 0 0 5.6303 0.5785 2.6129 C 0 0 0 0 0 0 6.5774 1.3736 2.8315 O 0 0 0 0 0 0 2.7165 0.3914 2.2089 N 0 0 0 0 0 0 1.3650 0.7185 1.7545 C 0 0 2 0 0 0 0.6576 0.0372 2.2279 H 0 0 0 0 0 0 1.2419 0.6735 0.2069 C 0 0 1 0 0 0 1.6972 -0.2016 -0.2576 H 0 0 0 0 0 0 -0.2093 0.9511 -0.2793 C 0 0 2 0 0 0 -0.2099 0.9673 -1.3687 H 0 0 0 0 0 0 -0.4649 2.4055 0.2337 C 0 0 2 0 0 0 -0.9094 3.0425 -0.5287 H 0 0 0 0 0 0 0.9567 2.8219 0.6393 C 0 0 1 0 0 0 1.1577 3.8919 0.5911 H 0 0 0 0 0 0 1.0355 2.2072 2.0486 C 0 0 2 0 0 0 1.7785 2.6907 2.6834 H 0 0 0 0 0 0 -0.2801 2.3716 2.5525 O 0 0 0 0 0 0 -1.1780 2.5264 1.5811 C 0 0 0 0 0 0 -2.3533 2.8622 1.7275 O 0 0 0 0 0 0 1.8766 1.9744 -0.1924 C 0 0 0 0 0 0 2.3584 2.3238 -1.5722 C 0 0 0 0 0 0 3.3437 2.2190 -0.4069 C 0 0 0 0 0 0 -1.2795 -0.0866 0.1005 C 0 0 0 0 0 0 -0.9358 -1.1157 0.7179 O 0 0 0 0 0 0 2.0578 0.0909 6.6789 H 0 0 0 0 0 0 1.2418 0.2604 4.3669 H 0 0 0 0 0 0 4.4948 -0.0608 7.1305 H 0 0 0 0 0 0 7.4580 1.4121 4.1729 H 0 0 0 0 0 0 8.3722 1.4624 7.7088 H 0 0 0 0 0 0 8.4881 3.5806 8.9922 H 0 0 0 0 0 0 7.1354 5.7590 5.5460 H 0 0 0 0 0 0 6.7900 2.8191 3.5142 H 0 0 0 0 0 0 3.4512 0.3150 1.4970 H 0 0 0 0 0 0 2.3714 1.5273 -2.3132 H 0 0 0 0 0 0 2.1276 3.3168 -1.9502 H 0 0 0 0 0 0 3.7626 3.1358 0.0021 H 0 0 0 0 0 0 4.0058 1.3550 -0.3785 H 0 0 0 0 0 0 8.3207 6.0534 9.3315 O 0 5 0 0 0 0 5.4495 0.0813 1.4794 O 0 5 0 0 0 0 -2.4361 0.1472 -0.3125 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 2 3 2 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 22 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 45 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 46 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 56 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 41 1 0 0 0 29 30 1 0 0 0 29 36 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 38 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 38 40 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 39 52 1 0 0 0 39 53 1 0 0 0 40 54 1 0 0 0 40 55 1 0 0 0 41 42 2 0 0 0 41 58 1 0 0 0 M CHG 3 56 -1 57 -1 58 -1 M END > ZINC04068465 > 23_R_22_33_25_24 > 25_S_23_38_27_26 > 27_R_41_29_25_28 > 29_S_36_27_31_30 > 31_R_33_38_29_32 > 33_S_35_23_31_34 > 65.3827 > 5.50926e-05 > 1 > 23_R_22_33_25_24 > 25_S_23_38_27_26 > 27_R_41_29_25_28 > 29_S_36_27_31_30 > 31_R_33_38_29_32 > 33_S_35_23_31_34 $$$$ ZINC04068473 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.9363 -0.7708 0.0955 C 0 0 0 0 0 0 0.6722 -1.2809 -0.2581 C 0 0 0 0 0 0 -0.4791 -0.5047 -0.0001 C 0 0 0 0 0 0 -0.3949 0.7122 0.6052 N 0 3 0 0 0 0 0.8258 1.2309 0.9189 C 0 0 0 0 0 0 2.0141 0.5041 0.6879 C 0 0 0 0 0 0 -1.6363 1.4896 0.8025 C 0 0 0 0 0 0 -1.6608 2.2347 2.1561 C 0 0 1 0 0 0 -0.8316 1.9405 2.8014 H 0 0 0 0 0 0 -1.5510 3.7348 1.9088 C 0 0 0 0 0 0 -2.4143 4.4544 2.4638 O 0 0 0 0 0 0 -2.8946 2.0461 2.8991 N 0 0 0 0 0 0 -2.9310 1.3314 4.0479 C 0 0 0 0 0 0 -3.3899 2.0352 5.1812 C 0 0 0 0 0 0 -3.3706 1.4477 6.4570 C 0 0 0 0 0 0 -2.8866 0.1385 6.6131 C 0 0 0 0 0 0 -2.4388 -0.5914 5.4926 C 0 0 0 0 0 0 -2.4656 -0.0184 4.1935 C 0 0 0 0 0 0 -1.9466 -0.8293 3.0398 C 0 0 0 0 0 0 -0.7140 -1.0562 2.9847 O 0 0 0 0 0 0 -1.8687 -2.2804 5.7917 S 0 0 0 0 0 0 -1.8474 -2.5231 7.2439 O 0 0 0 0 0 0 -2.5901 -3.2187 4.9195 O 0 0 0 0 0 0 -0.2236 -2.3089 5.2652 N 0 0 0 0 0 0 0.8836 -1.8806 5.9025 C 0 0 0 0 0 0 1.1818 -2.3304 7.2070 C 0 0 0 0 0 0 2.3748 -1.9382 7.8452 C 0 0 0 0 0 0 3.2982 -1.0976 7.1883 C 0 0 0 0 0 0 2.9978 -0.6445 5.8854 C 0 0 0 0 0 0 1.8050 -1.0303 5.2405 C 0 0 0 0 0 0 1.5769 -0.5760 3.9688 O 0 0 0 0 0 0 4.5871 -0.7064 7.8610 C 0 0 0 0 0 0 5.4012 0.0150 7.2416 O 0 0 0 0 0 0 2.8311 -1.3604 -0.0526 H 0 0 0 0 0 0 0.5707 -2.2749 -0.6676 H 0 0 0 0 0 0 -1.4781 -0.8648 -0.1971 H 0 0 0 0 0 0 0.8377 2.2099 1.3706 H 0 0 0 0 0 0 2.9633 0.9121 1.0071 H 0 0 0 0 0 0 -1.7091 2.1572 -0.0566 H 0 0 0 0 0 0 -2.4899 0.8224 0.7130 H 0 0 0 0 0 0 -3.1347 3.0532 2.9861 H 0 0 0 0 0 0 -3.7267 3.0575 5.0778 H 0 0 0 0 0 0 -3.7065 2.0092 7.3153 H 0 0 0 0 0 0 -2.8574 -0.3123 7.5938 H 0 0 0 0 0 0 -0.2487 -2.0092 4.2835 H 0 0 0 0 0 0 0.5119 -2.9998 7.7232 H 0 0 0 0 0 0 2.6025 -2.2917 8.8403 H 0 0 0 0 0 0 3.7038 -0.0015 5.3808 H 0 0 0 0 0 0 0.6989 -0.7845 3.6082 H 0 0 0 0 0 0 -0.6691 4.0968 1.1040 O 0 5 0 0 0 0 -2.6848 -1.1632 2.0901 O 0 5 0 0 0 0 4.8124 -1.1253 9.0198 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 10 50 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 M CHG 4 4 1 50 -1 51 -1 52 -1 M END > ZINC04068473 > 8_S_12_10_7_9 > -129.066 > 0.000102703 > 1 > 8_S_12_10_7_9 $$$$ ZINC04068483 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.4597 -0.5114 1.4931 C 0 0 0 0 0 0 0.0584 0.8829 1.0841 C 0 0 0 0 0 0 1.3750 1.3454 1.7775 C 0 0 2 0 0 0 2.0773 1.8942 0.6839 O 0 0 0 0 0 0 1.6178 1.4973 -0.4966 C 0 0 0 0 0 0 2.1191 1.7211 -1.5962 O 0 0 0 0 0 0 0.4802 0.8353 -0.2637 O 0 0 0 0 0 0 2.2340 0.2118 2.3817 C 0 0 0 0 0 0 3.4346 0.6798 3.0619 N 0 0 0 0 0 0 4.3221 -0.2595 3.4380 C 0 0 0 0 0 0 5.2993 -0.6301 2.4921 C 0 0 0 0 0 0 6.2119 -1.6589 2.7732 C 0 0 0 0 0 0 6.1504 -2.3207 4.0106 C 0 0 0 0 0 0 5.1811 -1.9583 4.9713 C 0 0 0 0 0 0 4.2399 -0.9260 4.6988 C 0 0 0 0 0 0 3.1510 -0.5792 5.6861 C 0 0 0 0 0 0 2.4979 -1.5017 6.2279 O 0 0 0 0 0 0 5.2286 -2.8649 6.5303 S 0 0 0 0 0 0 6.3145 -3.8593 6.4788 O 0 0 0 0 0 0 5.1583 -1.9398 7.6712 O 0 0 0 0 0 0 3.7672 -3.7672 6.5242 N 0 0 0 0 0 0 3.4213 -4.7087 5.6271 C 0 0 0 0 0 0 4.1804 -5.8934 5.5262 C 0 0 0 0 0 0 3.8330 -6.8882 4.5915 C 0 0 0 0 0 0 2.7167 -6.7190 3.7449 C 0 0 0 0 0 0 1.9531 -5.5359 3.8535 C 0 0 0 0 0 0 2.2956 -4.5334 4.7842 C 0 0 0 0 0 0 1.5229 -3.4043 4.8382 O 0 0 0 0 0 0 2.3490 -7.7835 2.7457 C 0 0 0 0 0 0 1.3569 -7.6049 2.0036 O 0 0 0 0 0 0 1.0481 2.7718 3.1425 Br 0 0 0 0 0 0 -1.0917 1.9130 1.1342 C 0 0 0 0 0 0 -0.7134 -0.5404 2.5539 H 0 0 0 0 0 0 0.2746 -1.2962 1.3075 H 0 0 0 0 0 0 -1.3548 -0.7804 0.9327 H 0 0 0 0 0 0 1.6441 -0.3241 3.1275 H 0 0 0 0 0 0 2.5013 -0.5154 1.6137 H 0 0 0 0 0 0 3.1142 1.1086 3.9451 H 0 0 0 0 0 0 5.3369 -0.1295 1.5356 H 0 0 0 0 0 0 6.9493 -1.9462 2.0394 H 0 0 0 0 0 0 6.8477 -3.1165 4.2258 H 0 0 0 0 0 0 3.0595 -3.0216 6.5894 H 0 0 0 0 0 0 5.0346 -6.0469 6.1677 H 0 0 0 0 0 0 4.4183 -7.7930 4.5147 H 0 0 0 0 0 0 1.0972 -5.4054 3.2079 H 0 0 0 0 0 0 1.8559 -2.6877 5.4072 H 0 0 0 0 0 0 -1.5021 1.9971 2.1411 H 0 0 0 0 0 0 -0.7576 2.9045 0.8265 H 0 0 0 0 0 0 -1.9084 1.6226 0.4735 H 0 0 0 0 0 0 2.8273 0.6217 5.8161 O 0 5 0 0 0 0 3.0500 -8.8199 2.6852 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC04068483 > 3_S_31_4_2_8 > -15.2467 > 9.14269e-05 > 1 > 3_S_31_4_2_8 $$$$ ZINC04068485 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.4228 -3.0098 2.2246 C 0 0 0 0 0 0 6.2707 -2.9048 0.9359 C 0 0 0 0 0 0 6.0621 -1.6055 0.0978 C 0 0 1 0 0 0 6.9350 -0.7138 0.7126 O 0 0 0 0 0 0 7.9221 -1.3880 1.3680 C 0 0 0 0 0 0 8.9471 -0.8992 1.8398 O 0 0 0 0 0 0 7.5869 -2.6942 1.3780 O 0 0 0 0 0 0 6.5835 -1.7535 -1.3592 C 0 0 0 0 0 0 6.6758 0.0067 -2.2987 Br 0 0 0 0 0 0 4.6809 -1.1456 -0.0368 N 0 0 0 0 0 0 3.8148 -0.8221 0.9447 C 0 0 0 0 0 0 4.1776 0.1541 1.8975 C 0 0 0 0 0 0 3.2931 0.5058 2.9287 C 0 0 0 0 0 0 2.0243 -0.0931 2.9896 C 0 0 0 0 0 0 1.6350 -1.0530 2.0300 C 0 0 0 0 0 0 2.5356 -1.4603 1.0052 C 0 0 0 0 0 0 2.1872 -2.5824 0.0466 C 0 0 0 0 0 0 2.6634 -2.5536 -1.1130 O 0 0 0 0 0 0 -0.0621 -1.6550 2.1556 S 0 0 0 0 0 0 -0.7116 -1.6334 0.8363 O 0 0 0 0 0 0 -0.7269 -0.9927 3.2912 O 0 0 0 0 0 0 0.1019 -3.3038 2.6034 N 0 0 0 0 0 0 0.6737 -3.7771 3.7254 C 0 0 0 0 0 0 0.1530 -3.4249 4.9883 C 0 0 0 0 0 0 0.7396 -3.9239 6.1674 C 0 0 0 0 0 0 1.8519 -4.7901 6.1050 C 0 0 0 0 0 0 2.3666 -5.1476 4.8390 C 0 0 0 0 0 0 1.7875 -4.6492 3.6537 C 0 0 0 0 0 0 2.3261 -5.0268 2.4527 O 0 0 0 0 0 0 2.4718 -5.3250 7.3684 C 0 0 0 0 0 0 3.4547 -6.0954 7.2854 O 0 0 0 0 0 0 6.1410 -4.2006 0.1099 C 0 0 0 0 0 0 4.3820 -3.2397 2.0038 H 0 0 0 0 0 0 5.7801 -3.8210 2.8592 H 0 0 0 0 0 0 5.4553 -2.1021 2.8255 H 0 0 0 0 0 0 7.5849 -2.1829 -1.3675 H 0 0 0 0 0 0 5.9203 -2.4058 -1.9305 H 0 0 0 0 0 0 4.1377 -1.6549 -0.7560 H 0 0 0 0 0 0 5.1405 0.6390 1.8427 H 0 0 0 0 0 0 3.5817 1.2425 3.6630 H 0 0 0 0 0 0 1.3371 0.1928 3.7719 H 0 0 0 0 0 0 0.5299 -3.7100 1.7604 H 0 0 0 0 0 0 -0.7050 -2.7747 5.0625 H 0 0 0 0 0 0 0.3393 -3.6518 7.1332 H 0 0 0 0 0 0 3.2162 -5.8127 4.7888 H 0 0 0 0 0 0 2.0245 -4.5259 1.6749 H 0 0 0 0 0 0 6.8842 -4.2845 -0.6806 H 0 0 0 0 0 0 6.2646 -5.0751 0.7488 H 0 0 0 0 0 0 5.1479 -4.2703 -0.3388 H 0 0 0 0 0 0 1.5835 -3.5935 0.4717 O 0 5 0 0 0 0 1.9825 -4.9828 8.4697 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 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 30 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC04068485 > 3_R_4_10_8_2 > -36.8397 > 0.000108688 > 1 > 3_R_4_10_8_2 $$$$ ZINC04068489 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 2.3412 6.2727 3.0498 C 0 0 0 0 0 0 1.4627 7.0711 2.3016 C 0 0 0 0 0 0 0.5745 6.4919 1.3675 C 0 0 0 0 0 0 0.5702 5.0756 1.1630 C 0 0 0 0 0 0 1.4191 4.2775 1.9817 C 0 0 0 0 0 0 2.3098 4.8779 2.8972 C 0 0 0 0 0 0 1.3556 2.4720 2.0109 S 0 0 0 0 0 0 -0.0393 2.0091 2.0693 O 0 0 0 0 0 0 2.3124 1.9731 3.0145 O 0 0 0 0 0 0 1.9760 1.9840 0.4874 N 0 0 0 0 0 0 3.2284 2.1653 0.0322 C 0 0 0 0 0 0 4.3205 1.5902 0.7155 C 0 0 0 0 0 0 5.6338 1.7616 0.2366 C 0 0 0 0 0 0 5.8787 2.5035 -0.9385 C 0 0 0 0 0 0 4.7820 3.0716 -1.6254 C 0 0 0 0 0 0 3.4636 2.9083 -1.1498 C 0 0 0 0 0 0 2.4351 3.4780 -1.8523 O 0 0 0 0 0 0 7.2853 2.6785 -1.4477 C 0 0 0 0 0 0 7.4785 3.3353 -2.4956 O 0 0 0 0 0 0 -0.2956 4.4413 0.0973 C 0 0 0 0 0 0 -1.4273 4.9284 -0.1307 O 0 0 0 0 0 0 -0.2676 7.3000 0.6854 N 0 0 0 0 0 0 -0.9043 8.5133 1.1700 C 0 0 0 0 0 0 -1.6046 8.3687 2.5123 C 0 0 0 0 0 0 -1.4794 9.3743 3.4908 C 0 0 0 0 0 0 -2.1103 9.2311 4.7420 C 0 0 0 0 0 0 -2.8787 8.0775 5.0335 C 0 0 0 0 0 0 -3.0111 7.0788 4.0384 C 0 0 0 0 0 0 -2.3809 7.2251 2.7891 C 0 0 0 0 0 0 -3.4944 7.9090 6.3154 N 0 0 0 0 0 0 -4.7603 7.5003 6.5068 C 0 0 0 0 0 0 -5.6192 7.3013 5.6490 O 0 0 0 0 0 0 -5.0816 7.3473 7.9849 C 0 0 0 0 0 0 -3.7800 7.7654 8.6648 C 0 0 0 0 0 0 -2.8722 8.0987 7.4915 C 0 0 0 0 0 0 -1.7286 8.5148 7.6751 O 0 0 0 0 0 0 3.0216 6.7267 3.7536 H 0 0 0 0 0 0 1.4800 8.1402 2.4454 H 0 0 0 0 0 0 2.9600 4.2602 3.4981 H 0 0 0 0 0 0 1.2741 2.3687 -0.1618 H 0 0 0 0 0 0 4.1579 1.0071 1.6086 H 0 0 0 0 0 0 6.4677 1.3209 0.7631 H 0 0 0 0 0 0 4.9656 3.6381 -2.5264 H 0 0 0 0 0 0 1.5660 3.4876 -1.4156 H 0 0 0 0 0 0 -0.8983 6.6828 0.1480 H 0 0 0 0 0 0 -0.1607 9.3090 1.2181 H 0 0 0 0 0 0 -1.6448 8.8237 0.4322 H 0 0 0 0 0 0 -0.8837 10.2513 3.2876 H 0 0 0 0 0 0 -1.9833 10.0096 5.4796 H 0 0 0 0 0 0 -3.5839 6.1806 4.2190 H 0 0 0 0 0 0 -2.4735 6.4450 2.0430 H 0 0 0 0 0 0 -5.3460 6.3126 8.2032 H 0 0 0 0 0 0 -5.9158 7.9938 8.2567 H 0 0 0 0 0 0 -3.3460 6.9577 9.2543 H 0 0 0 0 0 0 -3.9092 8.6413 9.3002 H 0 0 0 0 0 0 8.2268 2.1579 -0.8053 O 0 5 0 0 0 0 0.1811 3.5253 -0.6142 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 56 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 35 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 36 2 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC04068489 > -10.6981 > 0.000140648 > 1 $$$$ ZINC04068499 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 5.8885 4.4737 3.8618 C 0 0 0 0 0 0 5.1268 3.6230 3.0466 C 0 0 0 0 0 0 5.5232 3.3140 1.7229 C 0 0 0 0 0 0 6.7096 3.9254 1.1948 C 0 0 0 0 0 0 7.5216 4.7046 2.0683 C 0 0 0 0 0 0 7.0968 4.9948 3.3805 C 0 0 0 0 0 0 9.1944 5.2529 1.6455 S 0 0 0 0 0 0 9.7829 5.9346 2.8123 O 0 0 0 0 0 0 9.9477 4.1595 1.0130 O 0 0 0 0 0 0 8.9973 6.4643 0.4473 N 0 0 0 0 0 0 8.5218 7.7099 0.6172 C 0 0 0 0 0 0 9.1980 8.6150 1.4616 C 0 0 0 0 0 0 8.7306 9.9343 1.6163 C 0 0 0 0 0 0 7.5829 10.3757 0.9239 C 0 0 0 0 0 0 6.9072 9.4657 0.0783 C 0 0 0 0 0 0 7.3681 8.1402 -0.0802 C 0 0 0 0 0 0 6.6854 7.2960 -0.9159 O 0 0 0 0 0 0 7.1004 11.7943 1.0831 C 0 0 0 0 0 0 6.0883 12.1725 0.4514 O 0 0 0 0 0 0 7.0876 3.8016 -0.2630 C 0 0 0 0 0 0 7.4752 4.8294 -0.8722 O 0 0 0 0 0 0 4.7932 2.4445 0.9741 N 0 0 0 0 0 0 3.6730 1.5373 1.2474 C 0 0 0 0 0 0 2.3669 2.3246 1.5299 C 0 0 0 0 0 0 1.2044 1.3468 1.7932 C 0 0 2 0 0 0 0.3006 1.9155 2.0107 H 0 0 0 0 0 0 1.5429 0.4393 2.9942 C 0 0 0 0 0 0 2.8128 -0.3765 2.6737 C 0 0 2 0 0 0 3.0484 -1.0276 3.5151 H 0 0 0 0 0 0 3.9976 0.5751 2.4214 C 0 0 0 0 0 0 2.5725 -1.2426 1.4231 C 0 0 0 0 0 0 2.2293 -0.3473 0.2031 C 0 0 0 0 0 0 0.9614 0.4805 0.5417 C 0 0 0 0 0 0 3.4111 0.6532 -0.0067 C 0 0 0 0 0 0 2.0278 -1.1996 -1.0907 C 0 0 0 0 0 0 0.9079 -2.2520 -1.0272 C 0 0 0 0 0 0 -0.2378 -1.9036 -1.3916 O 0 0 0 0 0 0 5.5617 4.6976 4.8653 H 0 0 0 0 0 0 4.2263 3.2171 3.4695 H 0 0 0 0 0 0 7.7119 5.6050 4.0241 H 0 0 0 0 0 0 8.4985 5.9516 -0.2978 H 0 0 0 0 0 0 10.0874 8.3048 1.9877 H 0 0 0 0 0 0 9.2533 10.6247 2.2618 H 0 0 0 0 0 0 6.0286 9.7993 -0.4540 H 0 0 0 0 0 0 6.9739 6.3674 -0.9305 H 0 0 0 0 0 0 5.2809 2.2787 0.0810 H 0 0 0 0 0 0 2.1295 2.9615 0.6766 H 0 0 0 0 0 0 2.4634 2.9959 2.3779 H 0 0 0 0 0 0 1.6931 1.0390 3.8921 H 0 0 0 0 0 0 0.7091 -0.2327 3.2014 H 0 0 0 0 0 0 4.8942 -0.0011 2.1885 H 0 0 0 0 0 0 4.2188 1.1055 3.3427 H 0 0 0 0 0 0 1.7648 -1.9492 1.6193 H 0 0 0 0 0 0 3.4530 -1.8482 1.2053 H 0 0 0 0 0 0 0.6885 1.1089 -0.3069 H 0 0 0 0 0 0 0.1088 -0.1785 0.7120 H 0 0 0 0 0 0 4.3167 0.1006 -0.2621 H 0 0 0 0 0 0 3.2022 1.2896 -0.8680 H 0 0 0 0 0 0 2.9525 -1.7205 -1.3373 H 0 0 0 0 0 0 1.8172 -0.5451 -1.9359 H 0 0 0 0 0 0 7.7330 12.5639 1.8441 O 0 5 0 0 0 0 6.9148 2.7128 -0.8535 O 0 5 0 0 0 0 1.2157 -3.4031 -0.6430 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 22 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 40 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 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 61 1 0 0 0 20 21 2 0 0 0 20 62 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 30 1 0 0 0 23 34 1 0 0 0 23 24 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 33 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 M CHG 3 61 -1 62 -1 63 -1 M END > ZINC04068499 > 25_R_24_33_27_26 > 28_S_30_31_27_29 > 49.4916 > 6.77836e-05 > 1 > 25_R_24_33_27_26 > 28_S_30_31_27_29 $$$$ ZINC04068501 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.3670 -2.0241 -3.6359 C 0 0 0 0 0 0 -1.5679 -3.4131 -3.6786 C 0 0 0 0 0 0 -0.6215 -4.2353 -4.3184 C 0 0 0 0 0 0 0.5407 -3.6993 -4.9239 C 0 0 0 0 0 0 0.7219 -2.2789 -4.9006 C 0 0 0 0 0 0 -0.2327 -1.4648 -4.2478 C 0 0 0 0 0 0 1.8985 -1.5665 -5.5657 C 0 0 0 0 0 0 3.1080 -1.3889 -4.6316 C 0 0 1 0 0 0 3.3184 -2.3521 -4.1665 H 0 0 0 0 0 0 4.3136 -1.0299 -5.4014 C 0 0 0 0 0 0 5.2632 -0.7397 -6.0045 N 0 0 0 0 0 0 2.8436 -0.3786 -3.6045 N 0 0 0 0 0 0 3.3780 -0.2076 -2.3782 C 0 0 0 0 0 0 4.4197 -1.0685 -1.9661 C 0 0 0 0 0 0 4.9774 -0.9586 -0.6831 C 0 0 0 0 0 0 4.4609 -0.0156 0.2190 C 0 0 0 0 0 0 3.4130 0.8471 -0.1679 C 0 0 0 0 0 0 2.8969 0.8146 -1.4958 C 0 0 0 0 0 0 1.8981 1.8561 -1.9592 C 0 0 0 0 0 0 2.0055 3.0330 -1.5443 O 0 0 0 0 0 0 2.6968 1.8530 1.1558 S 0 0 0 0 0 0 1.2299 1.7550 1.1458 O 0 0 0 0 0 0 3.4064 1.5759 2.4164 O 0 0 0 0 0 0 3.0826 3.4830 0.7794 N 0 0 0 0 0 0 4.2758 4.1073 0.8514 C 0 0 0 0 0 0 4.8845 4.5793 -0.3299 C 0 0 0 0 0 0 6.0955 5.3024 -0.2685 C 0 0 0 0 0 0 6.7116 5.5762 0.9740 C 0 0 0 0 0 0 6.0989 5.1024 2.1541 C 0 0 0 0 0 0 4.8943 4.3750 2.0962 C 0 0 0 0 0 0 4.3182 3.9386 3.2521 O 0 0 0 0 0 0 7.9919 6.3676 1.0441 C 0 0 0 0 0 0 8.5126 6.5840 2.1629 O 0 0 0 0 0 0 1.5207 -4.6758 -5.5464 C 0 0 0 0 0 0 2.7070 -4.3376 -5.7576 O 0 0 0 0 0 0 -2.0711 -1.3800 -3.1313 H 0 0 0 0 0 0 -2.4350 -3.8519 -3.2108 H 0 0 0 0 0 0 -0.7699 -5.3051 -4.3352 H 0 0 0 0 0 0 -0.0873 -0.3935 -4.1986 H 0 0 0 0 0 0 1.5718 -0.5903 -5.9245 H 0 0 0 0 0 0 2.1908 -2.0968 -6.4711 H 0 0 0 0 0 0 2.0346 0.2423 -3.7405 H 0 0 0 0 0 0 4.8053 -1.8255 -2.6323 H 0 0 0 0 0 0 5.7751 -1.6205 -0.3830 H 0 0 0 0 0 0 4.8534 0.0308 1.2235 H 0 0 0 0 0 0 2.6486 3.5731 -0.1611 H 0 0 0 0 0 0 4.4184 4.3976 -1.2888 H 0 0 0 0 0 0 6.5582 5.6652 -1.1749 H 0 0 0 0 0 0 6.5630 5.3098 3.1068 H 0 0 0 0 0 0 3.7406 3.2162 3.0130 H 0 0 0 0 0 0 1.0497 1.5500 -2.8302 O 0 5 0 0 0 0 8.5003 6.7952 -0.0174 O 0 5 0 0 0 0 1.1184 -5.8326 -5.8164 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 3 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 34 35 2 0 0 0 34 53 1 0 0 0 M CHG 3 51 -1 52 -1 53 -1 M END > ZINC04068501 > 8_S_12_10_7_9 > 43.6465 > 7.23515e-05 > 1 > 8_S_12_10_7_9 $$$$ ZINC04068504 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 3.2661 2.7659 3.7840 C 0 0 0 0 0 0 2.2928 3.6226 4.3214 C 0 0 0 0 0 0 1.1070 3.9024 3.6091 C 0 0 0 0 0 0 0.8878 3.3338 2.3156 C 0 0 0 0 0 0 1.8573 2.4185 1.8158 C 0 0 0 0 0 0 3.0410 2.1566 2.5392 C 0 0 0 0 0 0 1.6348 1.4738 0.2926 S 0 0 0 0 0 0 0.2736 0.9215 0.2217 O 0 0 0 0 0 0 2.7825 0.5666 0.1168 O 0 0 0 0 0 0 1.7647 2.6416 -0.9573 N 0 0 0 0 0 0 2.8527 3.3760 -1.2498 C 0 0 0 0 0 0 4.0398 2.7408 -1.6706 C 0 0 0 0 0 0 5.1851 3.4993 -1.9808 C 0 0 0 0 0 0 5.1619 4.9069 -1.8834 C 0 0 0 0 0 0 3.9680 5.5412 -1.4722 C 0 0 0 0 0 0 2.8176 4.7883 -1.1554 C 0 0 0 0 0 0 1.6875 5.4514 -0.7572 O 0 0 0 0 0 0 6.3904 5.7124 -2.2149 C 0 0 0 0 0 0 6.3461 6.9597 -2.1216 O 0 0 0 0 0 0 -0.3039 3.7384 1.4767 C 0 0 0 0 0 0 -1.3921 3.9790 2.0478 O 0 0 0 0 0 0 0.2089 4.7261 4.1838 N 0 0 0 0 0 0 0.5121 6.1024 4.5278 C 0 0 0 0 0 0 -0.7016 6.8813 4.9988 C 0 0 0 0 0 0 -1.9058 6.8350 4.2564 C 0 0 0 0 0 0 -3.0372 7.5628 4.6801 C 0 0 0 0 0 0 -2.9503 8.3387 5.8507 C 0 0 0 0 0 0 -1.7605 8.3896 6.5861 C 0 0 0 0 0 0 -0.6269 7.6658 6.1709 C 0 0 0 0 0 0 -1.7705 9.1524 7.6818 N 0 0 0 0 0 0 -3.3367 9.7742 7.7072 S 0 0 0 0 0 0 -3.9722 9.0579 6.3208 N 0 0 0 0 0 0 4.1737 2.5625 4.3312 H 0 0 0 0 0 0 2.4570 4.0654 5.2921 H 0 0 0 0 0 0 3.7765 1.4765 2.1364 H 0 0 0 0 0 0 0.9404 3.2333 -0.7794 H 0 0 0 0 0 0 4.0787 1.6661 -1.7606 H 0 0 0 0 0 0 6.0936 3.0094 -2.2993 H 0 0 0 0 0 0 3.9464 6.6186 -1.3991 H 0 0 0 0 0 0 0.9663 4.9033 -0.4027 H 0 0 0 0 0 0 -0.6474 4.6560 3.6108 H 0 0 0 0 0 0 1.2843 6.1242 5.2966 H 0 0 0 0 0 0 0.9230 6.6020 3.6485 H 0 0 0 0 0 0 -1.9614 6.2355 3.3557 H 0 0 0 0 0 0 -3.9512 7.5174 4.1067 H 0 0 0 0 0 0 0.2891 7.7073 6.7409 H 0 0 0 0 0 0 7.4271 5.1076 -2.5750 O 0 5 0 0 0 0 -0.1422 3.9589 0.2530 O 0 5 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 22 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 35 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 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 2 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC04068504 > -26.4311 > 0.00012789 > 1 $$$$ ZINC04068505 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.2015 4.0300 -0.8838 C 0 0 0 0 0 0 5.4479 5.2058 -1.0610 C 0 0 0 0 0 0 4.0891 5.2340 -0.6884 C 0 0 0 0 0 0 3.4688 4.0927 -0.1299 C 0 0 0 0 0 0 4.2391 2.9228 0.0501 C 0 0 0 0 0 0 5.5934 2.8875 -0.3310 C 0 0 0 0 0 0 2.0431 4.1401 0.2555 C 0 0 0 0 0 0 1.1438 3.1831 -0.0631 C 0 0 0 0 0 0 1.3922 2.0254 -0.7885 N 0 0 0 0 0 0 0.5530 0.9919 -1.0303 C 0 0 0 0 0 0 -0.8366 1.2344 -1.1433 C 0 0 0 0 0 0 -1.7341 0.1855 -1.3982 C 0 0 0 0 0 0 -1.2449 -1.1173 -1.5787 C 0 0 0 0 0 0 0.1389 -1.3790 -1.4945 C 0 0 0 0 0 0 1.0574 -0.3365 -1.1863 C 0 0 0 0 0 0 2.5207 -0.6381 -0.9713 C 0 0 0 0 0 0 3.3731 0.1767 -1.3882 O 0 0 0 0 0 0 0.6515 -3.0697 -1.8699 S 0 0 0 0 0 0 -0.5393 -3.8700 -2.2051 O 0 0 0 0 0 0 1.7929 -3.0686 -2.7972 O 0 0 0 0 0 0 1.2261 -3.6849 -0.3742 N 0 0 0 0 0 0 0.5020 -3.8755 0.7432 C 0 0 0 0 0 0 -0.5817 -4.7788 0.7371 C 0 0 0 0 0 0 -1.3427 -4.9904 1.9032 C 0 0 0 0 0 0 -1.0292 -4.3091 3.0985 C 0 0 0 0 0 0 0.0630 -3.4128 3.1046 C 0 0 0 0 0 0 0.8277 -3.1919 1.9398 C 0 0 0 0 0 0 1.8740 -2.3105 1.9993 O 0 0 0 0 0 0 -1.8461 -4.5397 4.3424 C 0 0 0 0 0 0 -1.5480 -3.9247 5.3909 O 0 0 0 0 0 0 1.7408 5.2372 1.0493 N 0 0 0 0 0 0 0.5693 5.1621 1.8243 O 0 0 0 0 0 0 7.2379 3.9937 -1.1842 H 0 0 0 0 0 0 5.9061 6.0801 -1.4978 H 0 0 0 0 0 0 3.5106 6.1314 -0.8502 H 0 0 0 0 0 0 3.7907 2.0291 0.4640 H 0 0 0 0 0 0 6.1482 1.9676 -0.2120 H 0 0 0 0 0 0 0.1183 3.2722 0.2592 H 0 0 0 0 0 0 2.3686 1.7522 -0.9700 H 0 0 0 0 0 0 -1.2300 2.2339 -1.0438 H 0 0 0 0 0 0 -2.7929 0.3818 -1.4707 H 0 0 0 0 0 0 -1.9317 -1.9218 -1.7956 H 0 0 0 0 0 0 2.0488 -3.0906 -0.1989 H 0 0 0 0 0 0 -0.8343 -5.3194 -0.1619 H 0 0 0 0 0 0 -2.1736 -5.6807 1.8941 H 0 0 0 0 0 0 0.3071 -2.8920 4.0188 H 0 0 0 0 0 0 2.2782 -2.0621 1.1499 H 0 0 0 0 0 0 2.5106 5.6653 1.5473 H 0 0 0 0 0 0 0.5748 4.2883 2.1975 H 0 0 0 0 0 0 2.8426 -1.6293 -0.2744 O 0 5 0 0 0 0 -2.8056 -5.3438 4.2913 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC04068505 > -22.4175 > 4.8647e-05 > 1 $$$$ ZINC04068511 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.4012 7.8335 0.7444 C 0 0 0 0 0 0 1.6780 6.6760 0.0004 C 0 0 0 0 0 0 2.2196 5.5289 0.6226 C 0 0 0 0 0 0 2.4990 5.5364 2.0256 C 0 0 0 0 0 0 2.1555 6.6984 2.7728 C 0 0 0 0 0 0 1.6311 7.8395 2.1290 C 0 0 0 0 0 0 2.2625 6.7844 4.5736 S 0 0 0 0 0 0 1.7723 8.0996 5.0217 O 0 0 0 0 0 0 1.6966 5.5697 5.1791 O 0 0 0 0 0 0 3.9454 6.7701 4.9072 N 0 0 0 0 0 0 4.8405 7.7056 4.5432 C 0 0 0 0 0 0 4.7068 9.0312 5.0071 C 0 0 0 0 0 0 5.6411 10.0166 4.6343 C 0 0 0 0 0 0 6.7310 9.6931 3.7983 C 0 0 0 0 0 0 6.8692 8.3618 3.3450 C 0 0 0 0 0 0 5.9347 7.3697 3.7099 C 0 0 0 0 0 0 6.1118 6.0950 3.2416 O 0 0 0 0 0 0 7.7261 10.7520 3.4026 C 0 0 0 0 0 0 8.6876 10.4410 2.6643 O 0 0 0 0 0 0 3.1579 4.3520 2.6961 C 0 0 0 0 0 0 4.0770 4.5498 3.5251 O 0 0 0 0 0 0 2.4655 4.4326 -0.1280 N 0 0 0 0 0 0 1.6991 3.9480 -1.2587 C 0 0 0 0 0 0 0.3512 3.4062 -0.8345 C 0 0 0 0 0 0 -0.8009 3.6606 -1.4688 C 0 0 0 0 0 0 -2.0622 3.0472 -0.9088 C 0 0 0 0 0 0 -1.4258 1.8923 0.3557 S 0 0 0 0 0 0 -2.1291 2.1498 1.6194 O 0 0 0 0 0 0 -1.4183 0.5500 -0.2449 O 0 0 0 0 0 0 0.2798 2.5393 0.4051 C 0 0 0 0 0 0 1.0050 8.7114 0.2576 H 0 0 0 0 0 0 1.4915 6.6867 -1.0617 H 0 0 0 0 0 0 1.3945 8.7205 2.7067 H 0 0 0 0 0 0 4.2215 5.8323 4.5836 H 0 0 0 0 0 0 3.8882 9.3010 5.6562 H 0 0 0 0 0 0 5.5338 11.0314 4.9885 H 0 0 0 0 0 0 7.7040 8.1102 2.7075 H 0 0 0 0 0 0 5.3663 5.4823 3.3622 H 0 0 0 0 0 0 2.7765 3.6916 0.5215 H 0 0 0 0 0 0 2.2651 3.1351 -1.7151 H 0 0 0 0 0 0 1.5891 4.7172 -2.0230 H 0 0 0 0 0 0 -0.8520 4.2905 -2.3439 H 0 0 0 0 0 0 -2.6885 3.7880 -0.4159 H 0 0 0 0 0 0 -2.6300 2.4794 -1.6419 H 0 0 0 0 0 0 0.4314 3.1229 1.3144 H 0 0 0 0 0 0 0.9960 1.7201 0.4043 H 0 0 0 0 0 0 7.5612 11.9200 3.8251 O 0 5 0 0 0 0 2.8499 3.1986 2.3132 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 22 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 33 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 20 21 2 0 0 0 20 48 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 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC04068511 > -75.18 > 0.000146849 > 1 $$$$ ZINC04068514 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.7659 -5.4869 -3.8100 C 0 0 0 0 0 0 2.8383 -4.5402 -3.3133 O 0 0 0 0 0 0 2.1604 -3.7610 -4.1795 C 0 0 0 0 0 0 2.2863 -3.8653 -5.4014 O 0 0 0 0 0 0 1.2685 -2.7720 -3.4919 C 0 0 0 0 0 0 0.8410 -3.0524 -2.1678 C 0 0 0 0 0 0 0.0242 -2.1551 -1.4561 C 0 0 0 0 0 0 -0.3910 -0.9601 -2.0618 C 0 0 0 0 0 0 0.0124 -0.6669 -3.3742 C 0 0 0 0 0 0 0.8482 -1.5479 -4.0979 C 0 0 0 0 0 0 1.2956 -1.0894 -5.4902 C 0 0 0 0 0 0 2.7878 -0.6931 -5.6216 C 0 0 1 0 0 0 3.4158 -1.5601 -5.4334 H 0 0 0 0 0 0 3.0873 -0.3143 -7.0137 C 0 0 0 0 0 0 3.3217 -0.0264 -8.1119 N 0 0 0 0 0 0 3.1792 0.3769 -4.7087 N 0 0 0 0 0 0 3.3440 0.2245 -3.3781 C 0 0 0 0 0 0 4.1373 -0.8509 -2.9205 C 0 0 0 0 0 0 4.2672 -1.1127 -1.5481 C 0 0 0 0 0 0 3.5654 -0.3227 -0.6246 C 0 0 0 0 0 0 2.7681 0.7557 -1.0643 C 0 0 0 0 0 0 2.6983 1.0951 -2.4452 C 0 0 0 0 0 0 1.9604 2.3332 -2.9100 C 0 0 0 0 0 0 1.9854 3.3688 -2.2091 O 0 0 0 0 0 0 1.7898 1.5810 0.2081 S 0 0 0 0 0 0 0.4034 1.7828 -0.2390 O 0 0 0 0 0 0 2.0206 0.9276 1.5075 O 0 0 0 0 0 0 2.5074 3.1305 0.3553 N 0 0 0 0 0 0 3.7811 3.3976 0.7072 C 0 0 0 0 0 0 4.6731 3.9183 -0.2529 C 0 0 0 0 0 0 6.0074 4.2102 0.0998 C 0 0 0 0 0 0 6.4680 3.9987 1.4187 C 0 0 0 0 0 0 5.5672 3.4943 2.3816 C 0 0 0 0 0 0 4.2369 3.1936 2.0310 C 0 0 0 0 0 0 3.3867 2.6993 2.9750 O 0 0 0 0 0 0 7.8941 4.3041 1.7935 C 0 0 0 0 0 0 8.2706 4.0939 2.9691 O 0 0 0 0 0 0 3.2717 -6.2130 -4.4565 H 0 0 0 0 0 0 4.5550 -4.9933 -4.3789 H 0 0 0 0 0 0 4.2275 -6.0239 -2.9817 H 0 0 0 0 0 0 1.1444 -3.9611 -1.6698 H 0 0 0 0 0 0 -0.2721 -2.3719 -0.4404 H 0 0 0 0 0 0 -0.9912 -0.2460 -1.5148 H 0 0 0 0 0 0 -0.2808 0.2830 -3.8030 H 0 0 0 0 0 0 0.6946 -0.2267 -5.7831 H 0 0 0 0 0 0 1.0430 -1.8563 -6.2216 H 0 0 0 0 0 0 2.5628 1.2038 -4.8161 H 0 0 0 0 0 0 4.6567 -1.4840 -3.6226 H 0 0 0 0 0 0 4.8784 -1.9334 -1.2054 H 0 0 0 0 0 0 3.6271 -0.5503 0.4290 H 0 0 0 0 0 0 2.3041 3.5148 -0.5863 H 0 0 0 0 0 0 4.3418 4.0918 -1.2674 H 0 0 0 0 0 0 6.6920 4.6013 -0.6390 H 0 0 0 0 0 0 5.9130 3.3353 3.3923 H 0 0 0 0 0 0 2.6722 2.2676 2.5117 H 0 0 0 0 0 0 1.4300 2.3220 -4.0475 O 0 5 0 0 0 0 8.6658 4.7559 0.9171 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 35 55 1 0 0 0 36 37 2 0 0 0 36 57 1 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC04068514 > 12_S_16_14_11_13 > -15.6998 > 8.69051e-05 > 1 > 12_S_16_14_11_13 $$$$ ZINC04068520 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.0050 -1.3813 -3.7610 C 0 0 0 0 0 0 3.1735 -1.0344 -2.6856 C 0 0 0 0 0 0 3.7044 -0.7449 -1.4050 C 0 0 0 0 0 0 5.1202 -0.8431 -1.1972 C 0 0 0 0 0 0 5.9546 -1.0955 -2.3241 C 0 0 0 0 0 0 5.3956 -1.3895 -3.5848 C 0 0 0 0 0 0 7.7551 -0.9033 -2.2902 S 0 0 0 0 0 0 8.2856 -1.1486 -3.6434 O 0 0 0 0 0 0 8.1232 0.3451 -1.6054 O 0 0 0 0 0 0 8.3492 -2.1839 -1.3155 N 0 0 0 0 0 0 8.4342 -3.4870 -1.6338 C 0 0 0 0 0 0 9.2295 -3.8988 -2.7236 C 0 0 0 0 0 0 9.3609 -5.2652 -3.0374 C 0 0 0 0 0 0 8.7066 -6.2465 -2.2627 C 0 0 0 0 0 0 7.9093 -5.8303 -1.1712 C 0 0 0 0 0 0 7.7703 -4.4615 -0.8516 C 0 0 0 0 0 0 6.9960 -4.1053 0.2213 O 0 0 0 0 0 0 8.8697 -7.7073 -2.5954 C 0 0 0 0 0 0 8.2960 -8.5660 -1.8883 O 0 0 0 0 0 0 5.7383 -0.7224 0.1746 C 0 0 0 0 0 0 6.6199 -1.5532 0.5087 O 0 0 0 0 0 0 2.8490 -0.3654 -0.4223 N 0 0 0 0 0 0 1.4784 0.1175 -0.5602 C 0 0 2 0 0 0 1.4156 0.6461 -1.5123 H 0 0 0 0 0 0 1.0002 1.1137 0.4960 C 0 0 0 0 0 0 -0.5007 1.2148 0.1611 C 0 0 1 0 0 0 -0.6168 1.8832 -0.6912 H 0 0 0 0 0 0 -0.9103 -0.2121 -0.2677 C 0 0 0 0 0 0 0.3990 -0.9754 -0.5457 C 0 0 2 0 0 0 0.3616 -1.5450 -1.4714 H 0 0 0 0 0 0 0.7182 -2.2759 0.9365 Br 0 0 0 0 0 0 -1.3759 1.7816 1.2882 C 0 0 0 0 0 0 -0.8582 2.5967 2.0816 O 0 0 0 0 0 0 3.5782 -1.6065 -4.7259 H 0 0 0 0 0 0 2.1110 -1.0023 -2.8617 H 0 0 0 0 0 0 6.0404 -1.5993 -4.4244 H 0 0 0 0 0 0 7.8541 -2.0272 -0.4218 H 0 0 0 0 0 0 9.7548 -3.1679 -3.3185 H 0 0 0 0 0 0 9.9738 -5.5755 -3.8707 H 0 0 0 0 0 0 7.4069 -6.5776 -0.5748 H 0 0 0 0 0 0 6.8480 -3.1541 0.3593 H 0 0 0 0 0 0 3.3471 -0.1022 0.4365 H 0 0 0 0 0 0 1.5033 2.0781 0.4294 H 0 0 0 0 0 0 1.1470 0.7249 1.5053 H 0 0 0 0 0 0 -1.5025 -0.7235 0.4929 H 0 0 0 0 0 0 -1.5283 -0.1538 -1.1625 H 0 0 0 0 0 0 9.5861 -8.0261 -3.5737 O 0 5 0 0 0 0 5.3133 0.1446 0.9682 O 0 5 0 0 0 0 -2.5892 1.4709 1.2747 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 22 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 36 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 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 32 33 2 0 0 0 32 49 1 0 0 0 M CHG 3 47 -1 48 -1 49 -1 M END > ZINC04068520 > 23_R_22_29_25_24 > 26_S_32_28_25_27 > 29_S_31_23_28_30 > 31.0461 > 6.1811e-05 > 1 > 23_R_22_29_25_24 > 26_S_32_28_25_27 > 29_S_31_23_28_30 $$$$ ZINC04068526 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.0897 1.5725 2.2418 C 0 0 0 0 0 0 -1.9701 0.7643 1.6051 C 0 0 0 0 0 0 -2.0416 -0.4622 1.5361 O 0 0 0 0 0 0 -0.9699 1.5573 1.1584 O 0 0 0 0 0 0 0.1910 1.0637 0.6022 C 0 0 0 0 0 0 1.4006 1.6914 0.9570 C 0 0 0 0 0 0 2.6219 1.2589 0.4103 C 0 0 0 0 0 0 2.6598 0.1722 -0.4894 C 0 0 0 0 0 0 3.9028 -0.3548 -1.0813 C 0 0 0 0 0 0 3.8366 -1.3994 -1.9273 C 0 0 0 0 0 0 2.5606 -2.0473 -2.2982 C 0 0 0 0 0 0 2.5101 -2.9851 -3.0925 O 0 0 0 0 0 0 1.4312 -1.5234 -1.7341 O 0 0 0 0 0 0 1.4512 -0.4619 -0.8546 C 0 0 0 0 0 0 0.2270 -0.0092 -0.3210 C 0 0 0 0 0 0 5.2351 0.3128 -0.7762 C 0 0 0 0 0 0 5.6565 0.1630 0.6066 N 0 0 0 0 0 0 6.7590 0.7153 1.1629 C 0 0 0 0 0 0 7.9182 0.8637 0.3666 C 0 0 0 0 0 0 9.0818 1.4511 0.8872 C 0 0 0 0 0 0 9.0833 1.9383 2.2029 C 0 0 0 0 0 0 7.9337 1.8150 3.0113 C 0 0 0 0 0 0 6.7699 1.1540 2.5255 C 0 0 0 0 0 0 5.5930 0.9089 3.4407 C 0 0 0 0 0 0 5.8021 0.5057 4.6094 O 0 0 0 0 0 0 8.0058 2.6357 4.6195 S 0 0 0 0 0 0 9.3172 3.2913 4.7651 O 0 0 0 0 0 0 6.7872 3.4276 4.8459 O 0 0 0 0 0 0 7.9885 1.3575 5.7632 N 0 0 0 0 0 0 8.9396 0.4219 5.9304 C 0 0 0 0 0 0 10.2434 0.8011 6.3127 C 0 0 0 0 0 0 11.2453 -0.1711 6.4965 C 0 0 0 0 0 0 10.9599 -1.5404 6.3096 C 0 0 0 0 0 0 9.6501 -1.9180 5.9368 C 0 0 0 0 0 0 8.6415 -0.9497 5.7463 C 0 0 0 0 0 0 7.3886 -1.3665 5.3827 O 0 0 0 0 0 0 12.0364 -2.5746 6.5083 C 0 0 0 0 0 0 11.7598 -3.7838 6.3419 O 0 0 0 0 0 0 -3.5015 2.2782 1.5215 H 0 0 0 0 0 0 -3.8862 0.9114 2.5818 H 0 0 0 0 0 0 -2.7072 2.1267 3.0985 H 0 0 0 0 0 0 1.4072 2.5028 1.6706 H 0 0 0 0 0 0 3.5283 1.7557 0.7257 H 0 0 0 0 0 0 4.7361 -1.7970 -2.3710 H 0 0 0 0 0 0 -0.6839 -0.5048 -0.6203 H 0 0 0 0 0 0 5.9974 -0.1269 -1.4190 H 0 0 0 0 0 0 5.1773 1.3719 -1.0312 H 0 0 0 0 0 0 4.8990 0.2255 1.3059 H 0 0 0 0 0 0 7.9361 0.5074 -0.6509 H 0 0 0 0 0 0 9.9656 1.5430 0.2747 H 0 0 0 0 0 0 9.9660 2.4217 2.5940 H 0 0 0 0 0 0 7.0620 0.9365 5.6024 H 0 0 0 0 0 0 10.4830 1.8411 6.4717 H 0 0 0 0 0 0 12.2435 0.1229 6.7864 H 0 0 0 0 0 0 9.4279 -2.9656 5.7955 H 0 0 0 0 0 0 6.7615 -0.6740 5.1130 H 0 0 0 0 0 0 4.4354 1.0109 2.9758 O 0 5 0 0 0 0 13.1840 -2.1927 6.8357 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 57 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 36 56 1 0 0 0 37 38 2 0 0 0 37 58 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC04068526 > -29.8622 > 0.000127471 > 1 $$$$ ZINC04068528 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.6012 5.1164 -0.6318 C 0 0 0 0 0 0 -4.3866 4.6448 -0.1099 C 0 0 0 0 0 0 -3.3813 4.1472 -0.9661 C 0 0 0 0 0 0 -3.5933 4.0906 -2.3791 C 0 0 0 0 0 0 -4.8063 4.6307 -2.8933 C 0 0 0 0 0 0 -5.8032 5.1202 -2.0215 C 0 0 0 0 0 0 -5.1425 4.8051 -4.6589 S 0 0 0 0 0 0 -6.4429 5.4742 -4.8379 O 0 0 0 0 0 0 -3.9639 5.3396 -5.3578 O 0 0 0 0 0 0 -5.3629 3.1959 -5.2112 N 0 0 0 0 0 0 -6.3312 2.3476 -4.8222 C 0 0 0 0 0 0 -7.6841 2.6592 -5.0722 C 0 0 0 0 0 0 -8.7065 1.7787 -4.6691 C 0 0 0 0 0 0 -8.3945 0.5673 -4.0159 C 0 0 0 0 0 0 -7.0379 0.2524 -3.7770 C 0 0 0 0 0 0 -6.0080 1.1311 -4.1736 C 0 0 0 0 0 0 -4.7099 0.7812 -3.9132 O 0 0 0 0 0 0 -9.4921 -0.3692 -3.5849 C 0 0 0 0 0 0 -9.1905 -1.4375 -3.0069 O 0 0 0 0 0 0 -2.5904 3.4187 -3.2919 C 0 0 0 0 0 0 -3.0028 2.6735 -4.2116 O 0 0 0 0 0 0 -2.2339 3.7149 -0.4091 N 0 0 0 0 0 0 -2.1749 2.6759 0.5995 C 0 0 0 0 0 0 -0.8405 2.0095 0.5890 C 0 0 0 0 0 0 0.0018 1.6309 -0.4237 C 0 0 0 0 0 0 1.1440 1.0469 0.1927 C 0 0 0 0 0 0 0.8997 1.1226 1.5353 C 0 0 0 0 0 0 -0.3027 1.7027 1.8053 O 0 0 0 0 0 0 1.7851 0.6589 2.5630 N 0 3 0 0 0 0 2.8528 0.1488 2.2313 O 0 0 0 0 0 0 1.4362 0.7950 3.7319 O 0 5 0 0 0 0 -6.3691 5.4891 0.0286 H 0 0 0 0 0 0 -4.2253 4.6688 0.9573 H 0 0 0 0 0 0 -6.7269 5.5063 -2.4260 H 0 0 0 0 0 0 -4.4249 2.7945 -5.0713 H 0 0 0 0 0 0 -7.9466 3.5759 -5.5775 H 0 0 0 0 0 0 -9.7418 2.0220 -4.8586 H 0 0 0 0 0 0 -6.7960 -0.6753 -3.2797 H 0 0 0 0 0 0 -4.0403 1.4725 -4.0544 H 0 0 0 0 0 0 -1.5804 3.5431 -1.1914 H 0 0 0 0 0 0 -2.9557 1.9381 0.4070 H 0 0 0 0 0 0 -2.3728 3.1105 1.5794 H 0 0 0 0 0 0 -0.1924 1.7696 -1.4810 H 0 0 0 0 0 0 2.0225 0.6339 -0.2793 H 0 0 0 0 0 0 -10.6811 -0.0493 -3.8169 O 0 5 0 0 0 0 -1.3710 3.5020 -3.0175 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 22 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 34 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 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 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 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 4 29 1 31 -1 45 -1 46 -1 M END > ZINC04068528 > -20.1948 > 7.47961e-05 > 1 $$$$ ZINC04068533 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -3.1372 -0.0290 5.0600 C 0 0 0 0 0 0 -1.9906 0.6405 5.5140 C 0 0 0 0 0 0 -0.8931 0.8741 4.6532 C 0 0 0 0 0 0 -0.9340 0.3960 3.3032 C 0 0 0 0 0 0 -2.1410 -0.1995 2.8368 C 0 0 0 0 0 0 -3.2184 -0.4305 3.7181 C 0 0 0 0 0 0 -2.4602 -0.5612 1.0921 S 0 0 0 0 0 0 -2.0610 0.5794 0.2538 O 0 0 0 0 0 0 -3.8278 -1.0940 0.9571 O 0 0 0 0 0 0 -1.4111 -1.8552 0.6807 N 0 0 0 0 0 0 -1.5085 -3.1435 1.0522 C 0 0 0 0 0 0 -2.6442 -3.9001 0.6949 C 0 0 0 0 0 0 -2.7327 -5.2630 1.0382 C 0 0 0 0 0 0 -1.6842 -5.8974 1.7379 C 0 0 0 0 0 0 -0.5480 -5.1358 2.0965 C 0 0 0 0 0 0 -0.4528 -3.7681 1.7583 C 0 0 0 0 0 0 0.6723 -3.0736 2.1177 O 0 0 0 0 0 0 -1.7786 -7.3613 2.0822 C 0 0 0 0 0 0 -0.8324 -7.9107 2.6901 O 0 0 0 0 0 0 0.2709 0.4777 2.3944 C 0 0 0 0 0 0 0.9995 1.4944 2.4258 O 0 0 0 0 0 0 0.1681 1.5575 5.1377 N 0 0 0 0 0 0 0.2400 2.3789 6.3416 C 0 0 0 0 0 0 1.4633 3.3234 6.3767 C 0 0 0 0 0 0 2.7894 2.5219 6.3542 C 0 0 0 0 0 0 3.9954 3.4836 6.4238 C 0 0 1 0 0 0 4.9178 2.9038 6.4017 H 0 0 0 0 0 0 3.9621 4.4389 5.2128 C 0 0 0 0 0 0 2.6561 5.2590 5.2482 C 0 0 1 0 0 0 2.6303 5.9348 4.3935 H 0 0 0 0 0 0 1.4462 4.3032 5.1750 C 0 0 0 0 0 0 2.5957 6.0817 6.5536 C 0 0 0 0 0 0 2.6293 5.1322 7.7772 C 0 0 0 0 0 0 3.9378 4.3033 7.7315 C 0 0 0 0 0 0 1.4205 4.1588 7.6863 C 0 0 0 0 0 0 2.5982 5.9752 9.0781 C 0 0 0 0 0 0 1.6414 5.8232 9.8713 O 0 0 0 0 0 0 -3.9626 -0.2060 5.7319 H 0 0 0 0 0 0 -1.9584 0.9679 6.5418 H 0 0 0 0 0 0 -4.1201 -0.8990 3.3542 H 0 0 0 0 0 0 -0.4810 -1.4559 0.8879 H 0 0 0 0 0 0 -3.4495 -3.4424 0.1419 H 0 0 0 0 0 0 -3.6023 -5.8393 0.7586 H 0 0 0 0 0 0 0.2571 -5.6171 2.6318 H 0 0 0 0 0 0 0.6628 -2.1146 1.9563 H 0 0 0 0 0 0 0.8375 1.7762 4.3878 H 0 0 0 0 0 0 -0.6720 2.9723 6.4165 H 0 0 0 0 0 0 0.2604 1.7204 7.2106 H 0 0 0 0 0 0 2.8181 1.8212 7.1888 H 0 0 0 0 0 0 2.8517 1.9181 5.4474 H 0 0 0 0 0 0 4.8258 5.1037 5.2326 H 0 0 0 0 0 0 4.0237 3.8709 4.2833 H 0 0 0 0 0 0 1.4711 3.7532 4.2324 H 0 0 0 0 0 0 0.5167 4.8726 5.1684 H 0 0 0 0 0 0 1.6895 6.6877 6.5802 H 0 0 0 0 0 0 3.4312 6.7816 6.5981 H 0 0 0 0 0 0 4.8037 4.9631 7.8016 H 0 0 0 0 0 0 3.9879 3.6430 8.5979 H 0 0 0 0 0 0 0.4906 4.7263 7.7403 H 0 0 0 0 0 0 1.4174 3.4990 8.5548 H 0 0 0 0 0 0 -2.8053 -7.9953 1.7421 O 0 5 0 0 0 0 0.5664 -0.5226 1.6948 O 0 5 0 0 0 0 3.5428 6.7770 9.2647 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 22 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 40 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 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 61 1 0 0 0 20 21 2 0 0 0 20 62 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 31 1 0 0 0 24 35 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 35 60 1 0 0 0 36 37 2 0 0 0 36 63 1 0 0 0 M CHG 3 61 -1 62 -1 63 -1 M END > ZINC04068533 > 26_R_34_25_28_27 > 29_S_32_31_28_30 > 45.2282 > 8.34754e-05 > 1 > 26_R_34_25_28_27 > 29_S_32_31_28_30 $$$$ ZINC04068535 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 4.2077 -3.1871 -0.2777 C 0 0 0 0 0 0 2.9704 -2.5655 0.3924 C 0 0 2 0 0 0 2.7733 -3.0638 1.8364 C 0 0 0 0 0 0 1.2895 -2.7508 2.0620 C 0 0 0 0 0 0 0.7014 -3.4171 0.8141 C 0 0 0 0 0 0 1.5800 -2.8166 -0.3013 C 0 0 1 0 0 0 1.0250 -1.4005 -0.5520 C 0 0 0 0 0 0 1.5935 -0.6213 0.6420 C 0 0 0 0 0 0 3.0628 -1.0293 0.4902 C 0 0 0 0 0 0 1.0527 -1.2029 1.9976 C 0 0 0 0 0 0 1.4565 0.8278 0.5066 N 0 0 0 0 0 0 0.4040 1.6551 0.3018 C 0 0 0 0 0 0 -0.9120 1.1548 0.4291 C 0 0 0 0 0 0 -2.0261 1.9885 0.2516 C 0 0 0 0 0 0 -1.8361 3.3528 -0.0129 C 0 0 0 0 0 0 -0.5340 3.8814 -0.1360 C 0 0 0 0 0 0 0.6073 3.0329 -0.0435 C 0 0 0 0 0 0 1.9845 3.5777 -0.3561 C 0 0 0 0 0 0 2.1265 4.3356 -1.3473 O 0 0 0 0 0 0 -0.4277 5.6856 -0.2554 S 0 0 0 0 0 0 -1.7906 6.2464 -0.2659 O 0 0 0 0 0 0 0.5408 6.2025 0.7237 O 0 0 0 0 0 0 0.2297 6.0266 -1.8046 N 0 0 0 0 0 0 -0.3687 5.9345 -3.0053 C 0 0 0 0 0 0 -1.5318 6.6839 -3.2814 C 0 0 0 0 0 0 -2.1227 6.6433 -4.5595 C 0 0 0 0 0 0 -1.5578 5.8595 -5.5882 C 0 0 0 0 0 0 -0.3967 5.1037 -5.3064 C 0 0 0 0 0 0 0.2003 5.1371 -4.0272 C 0 0 0 0 0 0 1.3348 4.4006 -3.8074 O 0 0 0 0 0 0 -2.1787 5.8460 -6.9613 C 0 0 0 0 0 0 -1.6529 5.1582 -7.8655 O 0 0 0 0 0 0 1.5806 -3.6814 -1.5736 C 0 0 0 0 0 0 0.7227 -3.3816 3.3497 C 0 0 0 0 0 0 1.5301 -3.8470 4.1867 O 0 0 0 0 0 0 5.1100 -2.9447 0.2835 H 0 0 0 0 0 0 4.1284 -4.2728 -0.3239 H 0 0 0 0 0 0 4.3386 -2.8109 -1.2920 H 0 0 0 0 0 0 2.9556 -4.1363 1.9224 H 0 0 0 0 0 0 3.4147 -2.5700 2.5671 H 0 0 0 0 0 0 0.8110 -4.5009 0.8763 H 0 0 0 0 0 0 -0.3633 -3.2094 0.6994 H 0 0 0 0 0 0 -0.0619 -1.3772 -0.6107 H 0 0 0 0 0 0 1.4019 -0.9905 -1.4906 H 0 0 0 0 0 0 3.4873 -0.6050 -0.4215 H 0 0 0 0 0 0 3.6807 -0.6823 1.3193 H 0 0 0 0 0 0 1.5553 -0.7235 2.8379 H 0 0 0 0 0 0 -0.0079 -1.0019 2.1329 H 0 0 0 0 0 0 2.3298 1.3723 0.5126 H 0 0 0 0 0 0 -1.0886 0.1195 0.6682 H 0 0 0 0 0 0 -3.0217 1.5850 0.3527 H 0 0 0 0 0 0 -2.6925 4.0040 -0.0972 H 0 0 0 0 0 0 1.1302 5.5202 -1.7747 H 0 0 0 0 0 0 -1.9677 7.3113 -2.5198 H 0 0 0 0 0 0 -3.0084 7.2250 -4.7681 H 0 0 0 0 0 0 0.0392 4.5020 -6.0901 H 0 0 0 0 0 0 1.6575 4.3660 -2.8903 H 0 0 0 0 0 0 1.9657 -4.6805 -1.3719 H 0 0 0 0 0 0 0.5691 -3.7889 -1.9651 H 0 0 0 0 0 0 2.1910 -3.2321 -2.3566 H 0 0 0 0 0 0 2.9717 3.1860 0.3062 O 0 5 0 0 0 0 -3.2048 6.5365 -7.1660 O 0 5 0 0 0 0 -0.5228 -3.4285 3.4643 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 6 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 16 2 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 61 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 31 62 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 63 1 0 0 0 M CHG 3 61 -1 62 -1 63 -1 M END > ZINC04068535 > 2_R_6_9_3_1 > 6_S_2_7_5_33 > 62.5186 > 8.93891e-05 > 1 > 2_R_6_9_3_1 > 6_S_2_7_5_33 $$$$ ZINC04068537 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 2.0588 8.5126 0.2332 C 0 0 0 0 0 0 1.5845 7.4602 1.0301 C 0 0 0 0 0 0 2.4667 6.4814 1.5382 C 0 0 0 0 0 0 3.8668 6.5513 1.2482 C 0 0 0 0 0 0 4.3328 7.6466 0.4657 C 0 0 0 0 0 0 3.4308 8.6050 -0.0446 C 0 0 0 0 0 0 6.0753 7.9334 0.0908 S 0 0 0 0 0 0 6.2041 9.1747 -0.6927 O 0 0 0 0 0 0 6.9010 7.7655 1.2961 O 0 0 0 0 0 0 6.4877 6.6575 -0.9820 N 0 0 0 0 0 0 5.9051 6.3807 -2.1637 C 0 0 0 0 0 0 5.8402 7.3579 -3.1798 C 0 0 0 0 0 0 5.2314 7.0643 -4.4158 C 0 0 0 0 0 0 4.6862 5.7862 -4.6632 C 0 0 0 0 0 0 4.7658 4.8051 -3.6503 C 0 0 0 0 0 0 5.3675 5.0939 -2.4083 C 0 0 0 0 0 0 5.4212 4.1088 -1.4606 O 0 0 0 0 0 0 4.0364 5.4773 -5.9860 C 0 0 0 0 0 0 3.5596 4.3362 -6.1794 O 0 0 0 0 0 0 4.8144 5.4626 1.7033 C 0 0 0 0 0 0 5.6759 5.0213 0.9063 O 0 0 0 0 0 0 1.9435 5.4726 2.2677 N 0 0 0 0 0 0 0.7906 4.6621 1.8954 C 0 0 0 0 0 0 1.1390 3.4436 1.0049 C 0 0 0 0 0 0 1.7789 3.8705 -0.3450 C 0 0 0 0 0 0 2.0678 2.6351 -1.2217 C 0 0 1 0 0 0 2.5276 2.9608 -2.1565 H 0 0 0 0 0 0 3.0402 1.6957 -0.4766 C 0 0 0 0 0 0 2.3974 1.2404 0.8499 C 0 0 1 0 0 0 3.0880 0.5800 1.3746 H 0 0 0 0 0 0 2.1109 2.4763 1.7310 C 0 0 0 0 0 0 1.0818 0.4911 0.5566 C 0 0 0 0 0 0 0.1192 1.4405 -0.1865 C 0 0 0 0 0 0 0.7501 1.8936 -1.5198 C 0 0 0 0 0 0 -0.1719 2.6733 0.6945 C 0 0 0 0 0 0 -1.0884 0.7568 -0.4524 O 0 0 0 0 0 0 1.3739 9.2476 -0.1608 H 0 0 0 0 0 0 0.5293 7.4074 1.2487 H 0 0 0 0 0 0 3.7974 9.4188 -0.6518 H 0 0 0 0 0 0 6.4507 5.8397 -0.3598 H 0 0 0 0 0 0 6.2618 8.3385 -3.0238 H 0 0 0 0 0 0 5.1800 7.8155 -5.1904 H 0 0 0 0 0 0 4.3545 3.8242 -3.8372 H 0 0 0 0 0 0 5.5292 4.4164 -0.5419 H 0 0 0 0 0 0 2.7327 4.9419 2.6678 H 0 0 0 0 0 0 0.0455 5.2778 1.3928 H 0 0 0 0 0 0 0.3222 4.3174 2.8176 H 0 0 0 0 0 0 2.7189 4.3954 -0.1794 H 0 0 0 0 0 0 1.1323 4.5706 -0.8747 H 0 0 0 0 0 0 3.2932 0.8379 -1.1002 H 0 0 0 0 0 0 3.9804 2.2126 -0.2761 H 0 0 0 0 0 0 1.6976 2.1701 2.6921 H 0 0 0 0 0 0 3.0521 2.9805 1.9555 H 0 0 0 0 0 0 0.6336 0.1464 1.4892 H 0 0 0 0 0 0 1.2869 -0.3979 -0.0404 H 0 0 0 0 0 0 0.9481 1.0421 -2.1714 H 0 0 0 0 0 0 0.0717 2.5519 -2.0647 H 0 0 0 0 0 0 -0.8793 3.3312 0.1882 H 0 0 0 0 0 0 -0.6523 2.3623 1.6227 H 0 0 0 0 0 0 -0.9082 0.1147 -1.1210 H 0 0 0 0 0 0 3.9915 6.3755 -6.8582 O 0 5 0 0 0 0 4.6338 4.9325 2.8230 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 61 1 0 0 0 20 21 2 0 0 0 20 62 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 31 1 0 0 0 24 35 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 34 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M CHG 2 61 -1 62 -1 M END > ZINC04068537 > 26_R_34_25_28_27 > 29_S_32_31_28_30 > -11.0917 > 8.98213e-05 > 1 > 26_R_34_25_28_27 > 29_S_32_31_28_30 $$$$ ZINC04068539 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -1.1471 3.4780 9.2714 C 0 0 0 0 0 0 -0.4231 3.3392 8.0771 C 0 0 0 0 0 0 -0.9561 3.7979 6.8548 C 0 0 0 0 0 0 -2.2472 4.4093 6.8119 C 0 0 0 0 0 0 -2.9534 4.5714 8.0375 C 0 0 0 0 0 0 -2.4079 4.0962 9.2498 C 0 0 0 0 0 0 -4.5443 5.4151 8.1598 S 0 0 0 0 0 0 -4.9770 5.4288 9.5680 O 0 0 0 0 0 0 -4.5155 6.6785 7.4080 O 0 0 0 0 0 0 -5.6371 4.3726 7.3429 N 0 0 0 0 0 0 -5.9372 3.1053 7.6814 C 0 0 0 0 0 0 -6.5303 2.8294 8.9313 C 0 0 0 0 0 0 -6.8516 1.5068 9.2937 C 0 0 0 0 0 0 -6.5928 0.4372 8.4102 C 0 0 0 0 0 0 -6.0079 0.7168 7.1554 C 0 0 0 0 0 0 -5.6794 2.0376 6.7867 C 0 0 0 0 0 0 -5.1094 2.2503 5.5606 O 0 0 0 0 0 0 -6.9384 -0.9749 8.8014 C 0 0 0 0 0 0 -6.6971 -1.9049 7.9993 O 0 0 0 0 0 0 -2.8588 4.8216 5.4943 C 0 0 0 0 0 0 -4.0612 4.5581 5.2633 O 0 0 0 0 0 0 -0.2292 3.5861 5.7400 N 0 0 0 0 0 0 -0.3261 2.2926 5.0780 C 0 0 1 0 0 0 -1.2714 1.8123 5.3334 H 0 0 0 0 0 0 -0.1829 2.3822 3.5507 C 0 0 0 0 0 0 0.7840 2.9604 3.0465 O 0 0 0 0 0 0 -1.2490 1.6800 2.6748 C 0 0 0 0 0 0 -0.9119 1.8311 1.1629 C 0 0 0 0 0 0 -1.9807 1.1298 0.2962 C 0 0 0 0 0 0 -2.0281 -0.3715 0.6489 C 0 0 0 0 0 0 -2.3845 -0.5319 2.1414 C 0 0 0 0 0 0 -1.3117 0.1624 3.0079 C 0 0 0 0 0 0 -3.7623 0.1071 2.4194 C 0 0 0 0 0 0 -3.7136 1.6052 2.0550 C 0 0 0 0 0 0 -3.3594 1.7689 0.5632 C 0 0 0 0 0 0 -2.6472 2.3088 2.9182 C 0 0 0 0 0 0 1.1502 1.1624 5.8029 Br 0 0 0 0 0 0 -0.7367 3.1124 10.2003 H 0 0 0 0 0 0 0.5476 2.8653 8.0958 H 0 0 0 0 0 0 -2.9621 4.2107 10.1694 H 0 0 0 0 0 0 -5.3071 4.4390 6.3705 H 0 0 0 0 0 0 -6.7475 3.6314 9.6199 H 0 0 0 0 0 0 -7.3035 1.2984 10.2525 H 0 0 0 0 0 0 -5.8116 -0.0998 6.4762 H 0 0 0 0 0 0 -4.7530 3.1429 5.4069 H 0 0 0 0 0 0 -0.5883 4.2749 5.0576 H 0 0 0 0 0 0 0.0730 1.4130 0.9502 H 0 0 0 0 0 0 -0.8560 2.8883 0.8966 H 0 0 0 0 0 0 -1.7258 1.2485 -0.7571 H 0 0 0 0 0 0 -2.7656 -0.8825 0.0290 H 0 0 0 0 0 0 -1.0667 -0.8408 0.4377 H 0 0 0 0 0 0 -2.4229 -1.5917 2.3956 H 0 0 0 0 0 0 -1.5505 0.0000 4.0596 H 0 0 0 0 0 0 -0.3380 -0.3015 2.8436 H 0 0 0 0 0 0 -4.0349 -0.0118 3.4702 H 0 0 0 0 0 0 -4.5405 -0.3964 1.8452 H 0 0 0 0 0 0 -4.6858 2.0588 2.2555 H 0 0 0 0 0 0 -3.3459 2.8270 0.2979 H 0 0 0 0 0 0 -4.1244 1.3035 -0.0589 H 0 0 0 0 0 0 -2.6314 3.3777 2.6947 H 0 0 0 0 0 0 -2.9377 2.2340 3.9655 H 0 0 0 0 0 0 -7.4585 -1.1780 9.9228 O 0 5 0 0 0 0 -2.0993 5.2541 4.5996 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 22 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 40 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 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 62 1 0 0 0 20 21 2 0 0 0 20 63 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 37 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 1 0 0 0 27 36 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 35 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 M CHG 2 62 -1 63 -1 M END > ZINC04068539 > 23_R_37_22_25_24 > 6.5096 > 0.000121828 > 1 > 23_R_37_22_25_24 $$$$ ZINC04068551 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 3.4930 -0.0427 2.9985 C 0 0 0 0 0 0 2.3498 0.1904 3.7746 C 0 0 0 0 0 0 1.5259 1.3110 3.5373 C 0 0 0 0 0 0 1.8095 2.1967 2.4474 C 0 0 0 0 0 0 2.9980 1.9640 1.6942 C 0 0 0 0 0 0 3.8249 0.8547 1.9742 C 0 0 0 0 0 0 3.5999 3.0632 0.3963 S 0 0 0 0 0 0 2.5421 3.3595 -0.5813 O 0 0 0 0 0 0 4.9064 2.5816 -0.0862 O 0 0 0 0 0 0 3.9396 4.5157 1.2507 N 0 0 0 0 0 0 4.5709 4.5888 2.4386 C 0 0 0 0 0 0 5.8109 3.9462 2.6437 C 0 0 0 0 0 0 6.4084 3.9429 3.9203 C 0 0 0 0 0 0 5.7848 4.5932 5.0071 C 0 0 0 0 0 0 4.5771 5.2876 4.7836 C 0 0 0 0 0 0 3.9661 5.2807 3.5148 C 0 0 0 0 0 0 2.7668 5.9176 3.3560 O 0 0 0 0 0 0 6.3845 4.5279 6.3854 C 0 0 0 0 0 0 5.7346 4.9893 7.3509 O 0 0 0 0 0 0 0.8824 3.3537 2.1353 C 0 0 0 0 0 0 -0.3424 3.1954 2.3440 O 0 0 0 0 0 0 0.4945 1.5373 4.3851 N 0 0 0 0 0 0 0.6369 2.2413 5.6710 C 0 0 2 0 0 0 1.4547 3.5623 5.5071 C 0 0 0 0 0 0 1.5659 4.3584 6.8278 C 0 0 2 0 0 0 2.1160 5.2869 6.6719 H 0 0 0 0 0 0 2.2755 3.4666 7.8736 C 0 0 0 0 0 0 1.4553 2.1730 8.1226 C 0 0 2 0 0 0 1.9615 1.5373 8.8487 H 0 0 0 0 0 0 1.2858 1.4017 6.8084 C 0 0 0 0 0 0 1.4799 0.1868 6.7640 O 0 0 0 0 0 0 0.0318 2.5420 8.6089 C 0 0 0 0 0 0 -0.6902 3.4060 7.5435 C 0 0 2 0 0 0 -0.7743 2.6391 6.1940 C 0 0 0 0 0 0 0.1514 4.6730 7.3281 C 0 0 0 0 0 0 -0.2398 5.8063 7.6008 O 0 0 0 0 0 0 -2.5269 3.8488 8.1904 Br 0 0 0 0 0 0 4.1261 -0.8911 3.2088 H 0 0 0 0 0 0 2.1149 -0.5028 4.5661 H 0 0 0 0 0 0 4.7270 0.6956 1.4035 H 0 0 0 0 0 0 3.0071 4.9265 1.3488 H 0 0 0 0 0 0 6.2996 3.4278 1.8335 H 0 0 0 0 0 0 7.3408 3.4229 4.0858 H 0 0 0 0 0 0 4.1055 5.7989 5.6094 H 0 0 0 0 0 0 2.1529 5.4308 2.7738 H 0 0 0 0 0 0 -0.1511 2.0911 3.7992 H 0 0 0 0 0 0 2.4580 3.3480 5.1366 H 0 0 0 0 0 0 0.9898 4.2072 4.7607 H 0 0 0 0 0 0 3.2835 3.2236 7.5286 H 0 0 0 0 0 0 2.4121 4.0192 8.8041 H 0 0 0 0 0 0 -0.5433 1.6368 8.8083 H 0 0 0 0 0 0 0.0890 3.0812 9.5556 H 0 0 0 0 0 0 -1.2825 3.2588 5.4521 H 0 0 0 0 0 0 -1.3922 1.7480 6.3125 H 0 0 0 0 0 0 7.5072 3.9919 6.5284 O 0 5 0 0 0 0 1.3425 4.4771 1.8288 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 22 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 40 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 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 30 1 0 0 0 23 34 1 0 0 0 23 24 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 35 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 32 1 0 0 0 30 31 2 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 37 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 36 2 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC04068551 > 23_S_22_30_34_24 > 25_S_35_24_27_26 > 28_S_30_32_27_29 > 33_S_37_35_34_32 > -9.75438 > 0.000135231 > 1 > 23_S_22_30_34_24 > 25_S_35_24_27_26 > 28_S_30_32_27_29 > 33_S_37_35_34_32 $$$$ ZINC04068552 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -0.1361 -3.8502 2.3083 C 0 0 0 0 0 0 -0.5491 -2.6699 1.6717 C 0 0 0 0 0 0 -0.4371 -1.4165 2.3160 C 0 0 0 0 0 0 0.0887 -1.3464 3.6477 C 0 0 0 0 0 0 0.5664 -2.5461 4.2485 C 0 0 0 0 0 0 0.4328 -3.7854 3.5885 C 0 0 0 0 0 0 1.4520 -2.5839 5.8234 S 0 0 0 0 0 0 1.8782 -3.9666 6.1023 O 0 0 0 0 0 0 2.4535 -1.5081 5.8767 O 0 0 0 0 0 0 0.2616 -2.2134 7.0021 N 0 0 0 0 0 0 -0.8217 -2.9496 7.3069 C 0 0 0 0 0 0 -0.6687 -4.2593 7.8084 C 0 0 0 0 0 0 -1.7969 -5.0337 8.1411 C 0 0 0 0 0 0 -3.0982 -4.5100 7.9867 C 0 0 0 0 0 0 -3.2482 -3.1946 7.4926 C 0 0 0 0 0 0 -2.1232 -2.4138 7.1526 C 0 0 0 0 0 0 -2.3224 -1.1450 6.6771 O 0 0 0 0 0 0 -4.3004 -5.3424 8.3473 C 0 0 0 0 0 0 -5.4448 -4.8551 8.2076 O 0 0 0 0 0 0 0.0949 -0.0448 4.4233 C 0 0 0 0 0 0 -0.2466 -0.0513 5.6300 O 0 0 0 0 0 0 -0.8222 -0.2820 1.6856 N 0 0 0 0 0 0 -1.5165 0.0527 0.4498 C 0 0 0 0 0 0 -2.9059 -0.6282 0.3656 C 0 0 0 0 0 0 -3.6283 -0.1885 -0.9251 C 0 0 2 0 0 0 -4.5959 -0.6877 -0.9796 H 0 0 0 0 0 0 -2.7796 -0.5744 -2.1555 C 0 0 0 0 0 0 -1.4129 0.1393 -2.0778 C 0 0 2 0 0 0 -0.8143 -0.1278 -2.9487 H 0 0 0 0 0 0 -0.6689 -0.2985 -0.7987 C 0 0 0 0 0 0 -1.6255 1.6675 -2.0554 C 0 0 0 0 0 0 -2.4776 2.0645 -0.8240 C 0 0 0 0 0 0 -3.8440 1.3387 -0.9017 C 0 0 0 0 0 0 -1.7423 1.5836 0.4523 C 0 0 0 0 0 0 -2.6653 3.5942 -0.7415 C 0 0 0 0 0 0 -3.3185 4.1142 -1.8864 O 0 0 0 0 0 0 -0.2388 -4.8012 1.8087 H 0 0 0 0 0 0 -0.9595 -2.7525 0.6811 H 0 0 0 0 0 0 0.7795 -4.6894 4.0662 H 0 0 0 0 0 0 0.0069 -1.2477 6.7485 H 0 0 0 0 0 0 0.3164 -4.6772 7.9468 H 0 0 0 0 0 0 -1.6761 -6.0368 8.5231 H 0 0 0 0 0 0 -4.2427 -2.7900 7.3754 H 0 0 0 0 0 0 -1.5458 -0.6992 6.2970 H 0 0 0 0 0 0 -0.5475 0.5188 2.2794 H 0 0 0 0 0 0 -3.5042 -0.3656 1.2396 H 0 0 0 0 0 0 -2.8249 -1.7128 0.3786 H 0 0 0 0 0 0 -2.6399 -1.6555 -2.1923 H 0 0 0 0 0 0 -3.2990 -0.2972 -3.0734 H 0 0 0 0 0 0 -0.4565 -1.3634 -0.8544 H 0 0 0 0 0 0 0.3016 0.1963 -0.7410 H 0 0 0 0 0 0 -0.6626 2.1788 -2.0280 H 0 0 0 0 0 0 -2.1162 1.9880 -2.9751 H 0 0 0 0 0 0 -4.3902 1.6515 -1.7923 H 0 0 0 0 0 0 -4.4663 1.6133 -0.0491 H 0 0 0 0 0 0 -2.3135 1.8665 1.3386 H 0 0 0 0 0 0 -0.7826 2.0954 0.5438 H 0 0 0 0 0 0 -3.2477 3.8525 0.1446 H 0 0 0 0 0 0 -1.6982 4.0879 -0.6335 H 0 0 0 0 0 0 -3.4585 5.0378 -1.7485 H 0 0 0 0 0 0 -4.1196 -6.5045 8.7795 O 0 5 0 0 0 0 0.3168 1.0282 3.8148 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 61 1 0 0 0 20 21 2 0 0 0 20 62 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 30 1 0 0 0 23 34 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M CHG 2 61 -1 62 -1 M END > ZINC04068552 > 25_R_24_33_27_26 > 28_S_30_31_27_29 > -3.97156 > 0.00010502 > 1 > 25_R_24_33_27_26 > 28_S_30_31_27_29 $$$$ ZINC04068553 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 7.2268 3.3536 5.2147 C 0 0 0 0 0 0 6.3727 2.2164 4.6340 C 0 0 1 0 0 0 7.0338 1.3643 4.4804 H 0 0 0 0 0 0 5.3307 1.7425 5.6707 C 0 0 0 0 0 0 5.7236 1.3464 6.7690 O 0 0 0 0 0 0 4.0347 1.8173 5.3290 N 0 0 0 0 0 0 2.9146 1.3996 6.0855 C 0 0 0 0 0 0 1.7761 2.2321 6.0659 C 0 0 0 0 0 0 0.6147 1.8727 6.7758 C 0 0 0 0 0 0 0.5792 0.6663 7.5003 C 0 0 0 0 0 0 1.7009 -0.1858 7.4956 C 0 0 0 0 0 0 2.8636 0.1662 6.7821 C 0 0 0 0 0 0 3.8921 -0.7156 6.7471 F 0 0 0 0 0 0 5.8248 2.6309 3.3439 N 0 0 0 0 0 0 5.4500 1.7981 2.3453 C 0 0 0 0 0 0 6.3546 0.7995 1.9219 C 0 0 0 0 0 0 6.0093 -0.0951 0.8966 C 0 0 0 0 0 0 4.7355 -0.0215 0.3107 C 0 0 0 0 0 0 3.8121 0.9604 0.7281 C 0 0 0 0 0 0 4.1705 1.9192 1.7172 C 0 0 0 0 0 0 3.2285 3.0391 2.0893 C 0 0 0 0 0 0 2.5896 3.6396 1.1962 O 0 0 0 0 0 0 2.1528 0.8418 0.0249 S 0 0 0 0 0 0 2.1058 -0.2960 -0.9095 O 0 0 0 0 0 0 1.1428 0.9327 1.0903 O 0 0 0 0 0 0 1.9834 2.2515 -0.9384 N 0 0 0 0 0 0 2.6983 2.5699 -2.0320 C 0 0 0 0 0 0 2.6775 1.7272 -3.1633 C 0 0 0 0 0 0 3.4128 2.0619 -4.3168 C 0 0 0 0 0 0 4.1747 3.2487 -4.3635 C 0 0 0 0 0 0 4.1868 4.0951 -3.2320 C 0 0 0 0 0 0 3.4569 3.7647 -2.0709 C 0 0 0 0 0 0 3.5020 4.6176 -1.0002 O 0 0 0 0 0 0 4.9552 3.6030 -5.6016 C 0 0 0 0 0 0 5.6188 4.6639 -5.6217 O 0 0 0 0 0 0 6.6229 4.2407 5.4089 H 0 0 0 0 0 0 7.6958 3.0588 6.1542 H 0 0 0 0 0 0 8.0222 3.6351 4.5247 H 0 0 0 0 0 0 3.8137 2.3593 4.4838 H 0 0 0 0 0 0 1.7944 3.1506 5.4931 H 0 0 0 0 0 0 -0.2480 2.5221 6.7493 H 0 0 0 0 0 0 -0.3129 0.3851 8.0394 H 0 0 0 0 0 0 1.6720 -1.1262 8.0234 H 0 0 0 0 0 0 5.0549 3.3029 3.4691 H 0 0 0 0 0 0 7.3354 0.7284 2.3670 H 0 0 0 0 0 0 6.7133 -0.8455 0.5706 H 0 0 0 0 0 0 4.4562 -0.7310 -0.4539 H 0 0 0 0 0 0 2.0094 3.0022 -0.2351 H 0 0 0 0 0 0 2.0916 0.8212 -3.1577 H 0 0 0 0 0 0 3.3959 1.4140 -5.1811 H 0 0 0 0 0 0 4.7673 5.0053 -3.2658 H 0 0 0 0 0 0 3.1345 4.2817 -0.1656 H 0 0 0 0 0 0 3.2105 3.4197 3.2834 O 0 5 0 0 0 0 4.9167 2.8219 -6.5805 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 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 39 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 33 52 1 0 0 0 34 35 2 0 0 0 34 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC04068553 > 2_S_14_4_1_3 > -53.2165 > 8.52141e-05 > 1 > 2_S_14_4_1_3 $$$$ ZINC04068555 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -3.5267 6.7962 5.6837 C 0 0 0 0 0 0 -2.7155 8.0675 5.8759 C 0 0 0 0 0 0 -3.3684 9.3141 5.7968 C 0 0 0 0 0 0 -2.6404 10.5072 5.9457 C 0 0 0 0 0 0 -1.2506 10.4586 6.1529 C 0 0 0 0 0 0 -0.5791 9.2203 6.2264 C 0 0 0 0 0 0 -1.3212 8.0109 6.1231 C 0 0 0 0 0 0 -0.7064 6.7327 6.1785 N 0 0 0 0 0 0 -0.0093 6.2010 7.1948 C 0 0 0 0 0 0 0.3203 6.8219 8.2069 O 0 0 0 0 0 0 0.4052 4.7278 7.0245 C 0 0 1 0 0 0 1.4401 4.7711 6.6854 H 0 0 0 0 0 0 0.3615 3.9649 8.3600 C 0 0 0 0 0 0 -0.3747 4.0275 6.0090 N 0 0 0 0 0 0 -0.1105 2.9363 5.2587 C 0 0 0 0 0 0 1.1601 2.3223 5.3358 C 0 0 0 0 0 0 1.4509 1.1794 4.5741 C 0 0 0 0 0 0 0.4578 0.6187 3.7554 C 0 0 0 0 0 0 -0.8214 1.2091 3.6753 C 0 0 0 0 0 0 -1.1138 2.4055 4.3886 C 0 0 0 0 0 0 -2.4341 3.1201 4.2012 C 0 0 0 0 0 0 -2.9361 3.7208 5.1798 O 0 0 0 0 0 0 -2.0529 0.3096 2.7081 S 0 0 0 0 0 0 -3.3162 0.2089 3.4544 O 0 0 0 0 0 0 -1.4403 -0.9184 2.1721 O 0 0 0 0 0 0 -2.3552 1.3158 1.3522 N 0 0 0 0 0 0 -1.4702 1.6572 0.3990 C 0 0 0 0 0 0 -0.8919 0.6621 -0.4164 C 0 0 0 0 0 0 0.0328 1.0093 -1.4201 C 0 0 0 0 0 0 0.3898 2.3580 -1.6317 C 0 0 0 0 0 0 -0.1989 3.3538 -0.8202 C 0 0 0 0 0 0 -1.1229 3.0138 0.1903 C 0 0 0 0 0 0 -1.6621 4.0155 0.9529 O 0 0 0 0 0 0 1.3795 2.7225 -2.7066 C 0 0 0 0 0 0 1.6785 3.9256 -2.8780 O 0 0 0 0 0 0 0.9330 9.2324 6.3768 C 0 0 0 0 0 0 -3.3549 6.0930 6.4994 H 0 0 0 0 0 0 -4.5962 6.9979 5.6416 H 0 0 0 0 0 0 -3.2460 6.3058 4.7504 H 0 0 0 0 0 0 -4.4316 9.3562 5.6129 H 0 0 0 0 0 0 -3.1457 11.4590 5.8808 H 0 0 0 0 0 0 -0.6956 11.3804 6.2394 H 0 0 0 0 0 0 -0.9856 6.0522 5.4820 H 0 0 0 0 0 0 0.7153 2.9410 8.2437 H 0 0 0 0 0 0 0.9877 4.4442 9.1131 H 0 0 0 0 0 0 -0.6553 3.9228 8.7521 H 0 0 0 0 0 0 -1.3944 4.2036 5.9874 H 0 0 0 0 0 0 1.9295 2.7231 5.9767 H 0 0 0 0 0 0 2.4276 0.7234 4.6298 H 0 0 0 0 0 0 0.6715 -0.2774 3.1921 H 0 0 0 0 0 0 -2.7853 2.1428 1.7889 H 0 0 0 0 0 0 -1.1567 -0.3751 -0.2800 H 0 0 0 0 0 0 0.4762 0.2446 -2.0410 H 0 0 0 0 0 0 0.0707 4.3871 -0.9817 H 0 0 0 0 0 0 -2.1730 3.7372 1.7317 H 0 0 0 0 0 0 1.3900 8.4116 5.8241 H 0 0 0 0 0 0 1.3572 10.1595 5.9928 H 0 0 0 0 0 0 1.2087 9.1413 7.4271 H 0 0 0 0 0 0 -2.9178 3.2265 3.0505 O 0 5 0 0 0 0 1.8777 1.8062 -3.4008 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 59 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 60 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC04068555 > 11_R_14_9_13_12 > -50.7024 > 6.93962e-05 > 1 > 11_R_14_9_13_12 $$$$ ZINC04068561 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.2866 -0.7222 2.0748 C 0 0 0 0 0 0 2.7922 -0.9043 2.4111 C 0 0 1 0 0 0 2.4504 -1.8398 1.9672 H 0 0 0 0 0 0 2.6475 -1.0524 3.9370 C 0 0 0 0 0 0 2.7465 -2.1705 4.4460 O 0 0 0 0 0 0 2.3680 0.0499 4.6489 N 0 0 0 0 0 0 2.2515 0.0945 6.0532 C 0 0 0 0 0 0 1.0347 0.5195 6.6264 C 0 0 0 0 0 0 0.9092 0.6115 8.0261 C 0 0 0 0 0 0 1.9974 0.2854 8.8590 C 0 0 0 0 0 0 3.2150 -0.1320 8.2869 C 0 0 0 0 0 0 3.3482 -0.2241 6.8878 C 0 0 0 0 0 0 4.5401 -0.6027 6.3657 F 0 0 0 0 0 0 -0.0331 0.8156 5.8469 F 0 0 0 0 0 0 1.9522 0.1593 1.8645 N 0 0 0 0 0 0 2.2664 0.9849 0.8475 C 0 0 0 0 0 0 2.3633 0.4375 -0.4482 C 0 0 0 0 0 0 2.6578 1.2594 -1.5477 C 0 0 0 0 0 0 2.8155 2.6425 -1.3567 C 0 0 0 0 0 0 2.7139 3.2057 -0.0657 C 0 0 0 0 0 0 2.4933 2.3778 1.0710 C 0 0 0 0 0 0 2.5589 2.9356 2.4767 C 0 0 0 0 0 0 3.4122 3.8076 2.7566 O 0 0 0 0 0 0 2.7757 5.0080 0.0236 S 0 0 0 0 0 0 2.9162 5.5530 -1.3379 O 0 0 0 0 0 0 1.6969 5.5125 0.8866 O 0 0 0 0 0 0 4.2529 5.3522 0.8229 N 0 0 0 0 0 0 5.4876 5.0734 0.3702 C 0 0 0 0 0 0 5.9551 5.6748 -0.8168 C 0 0 0 0 0 0 7.2492 5.3958 -1.2967 C 0 0 0 0 0 0 8.1010 4.5165 -0.5948 C 0 0 0 0 0 0 7.6323 3.9213 0.5982 C 0 0 0 0 0 0 6.3357 4.1927 1.0838 C 0 0 0 0 0 0 5.9259 3.5883 2.2424 O 0 0 0 0 0 0 9.4846 4.2247 -1.1127 C 0 0 0 0 0 0 10.2246 3.4458 -0.4709 O 0 0 0 0 0 0 4.8924 -1.5019 2.5383 H 0 0 0 0 0 0 4.4718 -0.7703 1.0025 H 0 0 0 0 0 0 4.6620 0.2377 2.4355 H 0 0 0 0 0 0 2.2121 0.9444 4.1623 H 0 0 0 0 0 0 -0.0282 0.9361 8.4513 H 0 0 0 0 0 0 1.9009 0.3613 9.9315 H 0 0 0 0 0 0 4.0600 -0.3745 8.9132 H 0 0 0 0 0 0 1.6542 0.7874 2.6248 H 0 0 0 0 0 0 2.2121 -0.6216 -0.5955 H 0 0 0 0 0 0 2.7405 0.8352 -2.5367 H 0 0 0 0 0 0 3.0060 3.2811 -2.2064 H 0 0 0 0 0 0 4.0879 4.9546 1.7582 H 0 0 0 0 0 0 5.3249 6.3579 -1.3652 H 0 0 0 0 0 0 7.6041 5.8564 -2.2071 H 0 0 0 0 0 0 8.2828 3.2490 1.1381 H 0 0 0 0 0 0 4.9887 3.6921 2.4760 H 0 0 0 0 0 0 1.8701 2.3914 3.3737 O 0 5 0 0 0 0 9.8564 4.7731 -2.1761 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 34 52 1 0 0 0 35 36 2 0 0 0 35 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC04068561 > 2_S_15_4_1_3 > -53.7854 > 9.1278e-05 > 1 > 2_S_15_4_1_3 $$$$ ZINC04068565 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 3.5717 -0.7892 -3.8903 C 0 0 0 0 0 0 2.7538 0.5114 -3.7924 C 0 0 1 0 0 0 3.4499 1.3443 -3.6820 H 0 0 0 0 0 0 1.9914 0.7967 -5.1043 C 0 0 0 0 0 0 2.5343 0.5416 -6.1818 O 0 0 0 0 0 0 0.7556 1.3150 -5.0085 N 0 0 0 0 0 0 -0.0970 1.6857 -6.0768 C 0 0 0 0 0 0 -0.2887 0.8599 -7.2085 C 0 0 0 0 0 0 -1.1927 1.2229 -8.2275 C 0 0 0 0 0 0 -1.9140 2.4358 -8.0984 C 0 0 0 0 0 0 -1.7279 3.2590 -6.9715 C 0 0 0 0 0 0 -0.8249 2.8863 -5.9543 C 0 0 0 0 0 0 -0.5946 3.6985 -4.8735 O 0 0 0 0 0 0 -1.7455 4.0160 -4.1054 C 0 0 0 0 0 0 -1.3179 0.3587 -9.2949 O 0 0 0 0 0 0 -2.2271 0.7020 -10.3286 C 0 0 0 0 0 0 1.9027 0.4805 -2.6103 N 0 0 0 0 0 0 2.0713 1.1396 -1.4455 C 0 0 0 0 0 0 3.3610 1.1697 -0.8722 C 0 0 0 0 0 0 3.5779 1.7800 0.3720 C 0 0 0 0 0 0 2.4905 2.3219 1.0740 C 0 0 0 0 0 0 1.1927 2.3004 0.5186 C 0 0 0 0 0 0 0.9681 1.7753 -0.7890 C 0 0 0 0 0 0 -0.3702 1.9375 -1.4897 C 0 0 0 0 0 0 -1.1268 2.8867 -1.1954 O 0 0 0 0 0 0 -0.1275 2.8739 1.6115 S 0 0 0 0 0 0 -1.2624 1.9393 1.5883 O 0 0 0 0 0 0 0.4420 3.2569 2.9143 O 0 0 0 0 0 0 -0.6665 4.3441 0.9168 N 0 0 0 0 0 0 0.0589 5.4630 0.7213 C 0 0 0 0 0 0 0.3964 5.8532 -0.5910 C 0 0 0 0 0 0 1.1315 7.0362 -0.8142 C 0 0 0 0 0 0 1.5309 7.8523 0.2680 C 0 0 0 0 0 0 1.1827 7.4629 1.5797 C 0 0 0 0 0 0 0.4559 6.2785 1.8066 C 0 0 0 0 0 0 0.1342 5.9175 3.0813 O 0 0 0 0 0 0 2.3128 9.1168 0.0296 C 0 0 0 0 0 0 2.6611 9.8089 1.0132 O 0 0 0 0 0 0 2.9189 -1.6483 -4.0474 H 0 0 0 0 0 0 4.2769 -0.7525 -4.7213 H 0 0 0 0 0 0 4.1462 -0.9704 -2.9833 H 0 0 0 0 0 0 0.4054 1.5526 -4.0786 H 0 0 0 0 0 0 0.2563 -0.0682 -7.2936 H 0 0 0 0 0 0 -2.6139 2.7629 -8.8501 H 0 0 0 0 0 0 -2.2689 4.1892 -6.8951 H 0 0 0 0 0 0 -1.4435 4.5615 -3.2122 H 0 0 0 0 0 0 -2.4426 4.6493 -4.6528 H 0 0 0 0 0 0 -2.2658 3.1124 -3.7837 H 0 0 0 0 0 0 -3.2480 0.7770 -9.9518 H 0 0 0 0 0 0 -1.9473 1.6406 -10.8088 H 0 0 0 0 0 0 -2.2133 -0.0759 -11.0916 H 0 0 0 0 0 0 0.8868 0.4877 -2.8153 H 0 0 0 0 0 0 4.1947 0.7133 -1.3830 H 0 0 0 0 0 0 4.5677 1.8029 0.8019 H 0 0 0 0 0 0 2.6499 2.7487 2.0531 H 0 0 0 0 0 0 -1.0415 3.9861 0.0186 H 0 0 0 0 0 0 0.0970 5.2476 -1.4347 H 0 0 0 0 0 0 1.3938 7.3322 -1.8198 H 0 0 0 0 0 0 1.4837 8.0846 2.4099 H 0 0 0 0 0 0 -0.0585 4.9826 3.0698 H 0 0 0 0 0 0 -0.6387 1.1928 -2.4643 O 0 5 0 0 0 0 2.5937 9.4404 -1.1467 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 61 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 34 59 1 0 0 0 35 36 1 0 0 0 36 60 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 M CHG 2 61 -1 62 -1 M END > ZINC04068565 > 2_S_17_4_1_3 > -43.3461 > 0.000129419 > 1 > 2_S_17_4_1_3 $$$$ ZINC04068572 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.8592 9.6935 7.9965 C 0 0 0 0 0 0 -0.9282 8.9046 7.0960 C 0 0 0 0 0 0 -1.1832 7.5383 6.8509 C 0 0 0 0 0 0 -0.3361 6.7763 6.0128 C 0 0 0 0 0 0 0.7783 7.4137 5.4138 C 0 0 0 0 0 0 1.0356 8.7774 5.6553 C 0 0 0 0 0 0 0.1892 9.5249 6.4948 C 0 0 0 0 0 0 0.5341 11.1952 6.7777 Cl 0 0 0 0 0 0 -0.6514 5.3310 5.7871 C 0 0 0 0 0 0 -1.6254 4.7776 6.3065 O 0 0 0 0 0 0 0.3272 4.5128 4.9297 C 0 0 0 0 0 0 -0.1959 3.2262 4.4826 N 0 0 0 0 0 0 0.4827 2.6071 3.4995 C 0 0 0 0 0 0 1.4745 1.6860 3.8921 C 0 0 0 0 0 0 2.2862 1.0579 2.9345 C 0 0 0 0 0 0 2.1064 1.3531 1.5731 C 0 0 0 0 0 0 1.1148 2.2706 1.1628 C 0 0 0 0 0 0 0.2860 2.9204 2.1198 C 0 0 0 0 0 0 -0.7311 3.9540 1.6986 C 0 0 0 0 0 0 -1.8365 3.9757 2.2835 O 0 0 0 0 0 0 0.9823 2.5593 -0.6124 S 0 0 0 0 0 0 -0.4209 2.4991 -1.0483 O 0 0 0 0 0 0 1.9875 1.7407 -1.3127 O 0 0 0 0 0 0 1.4977 4.1877 -0.7923 N 0 0 0 0 0 0 2.7134 4.6663 -0.4701 C 0 0 0 0 0 0 3.8500 4.2152 -1.1732 C 0 0 0 0 0 0 5.1327 4.6939 -0.8424 C 0 0 0 0 0 0 5.3014 5.6365 0.1941 C 0 0 0 0 0 0 4.1609 6.0952 0.8895 C 0 0 0 0 0 0 2.8732 5.6192 0.5670 C 0 0 0 0 0 0 1.8069 6.0918 1.2842 O 0 0 0 0 0 0 6.6747 6.1407 0.5500 C 0 0 0 0 0 0 6.7966 6.9693 1.4802 O 0 0 0 0 0 0 -1.3106 10.0940 8.8490 H 0 0 0 0 0 0 -2.2986 10.5254 7.4456 H 0 0 0 0 0 0 -2.6704 9.0714 8.3748 H 0 0 0 0 0 0 -2.0418 7.0634 7.3051 H 0 0 0 0 0 0 1.4504 6.8828 4.7543 H 0 0 0 0 0 0 1.8861 9.2506 5.1859 H 0 0 0 0 0 0 1.2489 4.3601 5.4904 H 0 0 0 0 0 0 0.5770 5.0950 4.0418 H 0 0 0 0 0 0 -1.1178 3.4509 4.0825 H 0 0 0 0 0 0 1.6234 1.4743 4.9407 H 0 0 0 0 0 0 3.0531 0.3642 3.2432 H 0 0 0 0 0 0 2.7385 0.8811 0.8359 H 0 0 0 0 0 0 0.7438 4.7004 -0.3128 H 0 0 0 0 0 0 3.7438 3.4957 -1.9706 H 0 0 0 0 0 0 6.0015 4.3423 -1.3795 H 0 0 0 0 0 0 4.2879 6.8183 1.6816 H 0 0 0 0 0 0 0.9498 5.6671 1.1026 H 0 0 0 0 0 0 -0.3895 4.8531 0.8944 O 0 5 0 0 0 0 7.6590 5.7120 -0.0955 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC04068572 > -3.13002 > 5.81278e-05 > 1 $$$$ ZINC04068573 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.0022 9.2509 3.7339 C 0 0 0 0 0 0 -3.1250 9.8549 4.3700 O 0 0 0 0 0 0 -3.6523 9.2967 5.5216 C 0 0 0 0 0 0 -4.8650 9.8815 5.9412 C 0 0 0 0 0 0 -5.5410 9.4382 7.0918 C 0 0 0 0 0 0 -5.0003 8.3890 7.8514 C 0 0 0 0 0 0 -3.7889 7.7983 7.4529 C 0 0 0 0 0 0 -3.0774 8.2278 6.2849 C 0 0 0 0 0 0 -1.8945 7.5283 6.0543 N 0 0 0 0 0 0 -1.6900 6.6005 6.9889 C 0 0 0 0 0 0 -2.9267 6.4838 8.2496 S 0 0 0 0 0 0 -0.5181 5.8195 6.8870 N 0 0 0 0 0 0 -0.2263 4.6786 7.5361 C 0 0 0 0 0 0 -0.9536 4.1575 8.3822 O 0 0 0 0 0 0 1.0897 3.9691 7.1845 C 0 0 0 0 0 0 1.7728 4.4390 5.9849 N 0 0 0 0 0 0 1.3914 4.1685 4.7160 C 0 0 0 0 0 0 1.1246 2.8284 4.3599 C 0 0 0 0 0 0 0.7228 2.4997 3.0556 C 0 0 0 0 0 0 0.5501 3.5181 2.1047 C 0 0 0 0 0 0 0.7949 4.8658 2.4449 C 0 0 0 0 0 0 1.2600 5.2109 3.7456 C 0 0 0 0 0 0 1.6150 6.6364 4.0957 C 0 0 0 0 0 0 1.4009 7.0187 5.2705 O 0 0 0 0 0 0 0.3884 6.0890 1.1794 S 0 0 0 0 0 0 -0.4176 7.1745 1.7574 O 0 0 0 0 0 0 -0.1070 5.3934 -0.0210 O 0 0 0 0 0 0 1.8965 6.7762 0.7370 N 0 0 0 0 0 0 2.9341 6.1379 0.1678 C 0 0 0 0 0 0 2.7825 5.5204 -1.0916 C 0 0 0 0 0 0 3.8678 4.8592 -1.6981 C 0 0 0 0 0 0 5.1261 4.8108 -1.0612 C 0 0 0 0 0 0 5.2776 5.4385 0.1957 C 0 0 0 0 0 0 4.1940 6.0988 0.8124 C 0 0 0 0 0 0 4.3911 6.6903 2.0319 O 0 0 0 0 0 0 6.2832 4.1042 -1.7166 C 0 0 0 0 0 0 7.3914 4.0794 -1.1355 O 0 0 0 0 0 0 -1.0961 9.3399 4.3349 H 0 0 0 0 0 0 -2.1863 8.2012 3.5029 H 0 0 0 0 0 0 -1.8076 9.7561 2.7881 H 0 0 0 0 0 0 -5.2792 10.6886 5.3548 H 0 0 0 0 0 0 -6.4702 9.9057 7.3847 H 0 0 0 0 0 0 -5.5000 8.0308 8.7390 H 0 0 0 0 0 0 0.1793 6.1766 6.2223 H 0 0 0 0 0 0 0.9011 2.8978 7.1258 H 0 0 0 0 0 0 1.7683 4.1078 8.0260 H 0 0 0 0 0 0 1.9381 5.4573 6.0235 H 0 0 0 0 0 0 1.2520 2.0365 5.0819 H 0 0 0 0 0 0 0.5374 1.4708 2.7875 H 0 0 0 0 0 0 0.2150 3.2682 1.1091 H 0 0 0 0 0 0 2.1755 7.2609 1.6009 H 0 0 0 0 0 0 1.8342 5.5548 -1.6051 H 0 0 0 0 0 0 3.7481 4.3856 -2.6617 H 0 0 0 0 0 0 6.2402 5.4054 0.6844 H 0 0 0 0 0 0 3.5929 6.9774 2.5063 H 0 0 0 0 0 0 2.2321 7.3461 3.2694 O 0 5 0 0 0 0 6.1021 3.5592 -2.8301 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 35 55 1 0 0 0 36 37 2 0 0 0 36 57 1 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC04068573 > -43.4482 > 0.000124267 > 1 $$$$ ZINC04068582 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.7859 3.4457 5.4646 C 0 0 0 0 0 0 2.4123 3.7576 4.1180 C 0 0 0 0 0 0 3.7461 3.3761 3.8664 C 0 0 0 0 0 0 4.3383 3.6338 2.6154 C 0 0 0 0 0 0 3.6008 4.2673 1.5927 C 0 0 0 0 0 0 2.2722 4.6710 1.8585 C 0 0 0 0 0 0 1.6751 4.4088 3.1053 C 0 0 0 0 0 0 0.0376 4.9008 3.3612 Cl 0 0 0 0 0 0 4.2495 4.5301 0.2793 C 0 0 0 0 0 0 5.4461 4.8153 0.2013 O 0 0 0 0 0 0 3.3620 4.4265 -0.9925 C 0 0 1 0 0 0 2.4397 4.9753 -0.8213 H 0 0 0 0 0 0 4.0417 5.0834 -2.2061 C 0 0 0 0 0 0 3.0284 3.0428 -1.3121 N 0 0 0 0 0 0 2.1025 2.2893 -0.6794 C 0 0 0 0 0 0 0.8050 2.8226 -0.5167 C 0 0 0 0 0 0 -0.1966 2.0875 0.1355 C 0 0 0 0 0 0 0.0782 0.7833 0.5756 C 0 0 0 0 0 0 1.3597 0.2199 0.3945 C 0 0 0 0 0 0 2.4148 0.9859 -0.1786 C 0 0 0 0 0 0 3.8319 0.4568 -0.2154 C 0 0 0 0 0 0 4.5835 0.8239 -1.1471 O 0 0 0 0 0 0 1.5092 -1.5377 0.7877 S 0 0 0 0 0 0 0.2058 -2.0351 1.2612 O 0 0 0 0 0 0 2.1783 -2.2439 -0.3153 O 0 0 0 0 0 0 2.5676 -1.6213 2.1356 N 0 0 0 0 0 0 2.3675 -1.1436 3.3769 C 0 0 0 0 0 0 1.2236 -1.5120 4.1172 C 0 0 0 0 0 0 1.0369 -1.0343 5.4290 C 0 0 0 0 0 0 1.9980 -0.1949 6.0305 C 0 0 0 0 0 0 3.1505 0.1569 5.2937 C 0 0 0 0 0 0 3.3362 -0.3012 3.9730 C 0 0 0 0 0 0 4.4643 0.0786 3.2949 O 0 0 0 0 0 0 1.7926 0.3174 7.4311 C 0 0 0 0 0 0 2.6471 1.0841 7.9297 O 0 0 0 0 0 0 1.3034 4.3253 5.8886 H 0 0 0 0 0 0 1.0402 2.6569 5.3616 H 0 0 0 0 0 0 2.5333 3.1009 6.1801 H 0 0 0 0 0 0 4.3155 2.8561 4.6240 H 0 0 0 0 0 0 5.3532 3.3076 2.4308 H 0 0 0 0 0 0 1.6850 5.1769 1.1102 H 0 0 0 0 0 0 4.9637 4.5632 -2.4715 H 0 0 0 0 0 0 3.3877 5.0643 -3.0775 H 0 0 0 0 0 0 4.2953 6.1239 -2.0018 H 0 0 0 0 0 0 3.8655 2.4360 -1.4082 H 0 0 0 0 0 0 0.5696 3.8068 -0.8913 H 0 0 0 0 0 0 -1.1809 2.5091 0.2711 H 0 0 0 0 0 0 -0.7062 0.1982 1.0320 H 0 0 0 0 0 0 3.4506 -1.2696 1.7400 H 0 0 0 0 0 0 0.4848 -2.1733 3.6933 H 0 0 0 0 0 0 0.1579 -1.3139 5.9911 H 0 0 0 0 0 0 3.8910 0.7930 5.7545 H 0 0 0 0 0 0 4.4307 -0.0244 2.3278 H 0 0 0 0 0 0 4.2675 -0.2166 0.7471 O 0 5 0 0 0 0 0.7611 -0.0259 8.0529 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 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 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC04068582 > 11_R_14_9_13_12 > -19.5834 > 0.000102082 > 1 > 11_R_14_9_13_12 $$$$ ZINC04068584 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 -1.1992 1.8696 7.2437 C 0 0 0 0 0 0 -0.4883 2.1892 5.9127 C 0 0 0 0 0 0 -1.4270 1.8416 4.7461 C 0 0 0 0 0 0 0.8214 1.3897 5.7510 C 0 0 0 0 0 0 -0.2614 3.5900 5.7645 O 0 0 0 0 0 0 0.5534 4.3366 6.5473 C 0 0 0 0 0 0 1.0958 3.9616 7.5909 O 0 0 0 0 0 0 0.7566 5.7692 5.9836 C 0 0 0 0 0 0 1.7489 6.5741 6.8534 C 0 0 0 0 0 0 -0.6014 6.4960 6.0208 C 0 0 0 0 0 0 1.1898 5.7416 4.5826 N 0 0 0 0 0 0 2.0652 4.8780 4.0127 C 0 0 0 0 0 0 3.3729 4.7757 4.5370 C 0 0 0 0 0 0 4.2812 3.8318 4.0345 C 0 0 0 0 0 0 3.8702 2.9430 3.0302 C 0 0 0 0 0 0 2.5716 3.0319 2.4869 C 0 0 0 0 0 0 1.6732 4.0531 2.9090 C 0 0 0 0 0 0 0.3613 4.2726 2.1848 C 0 0 0 0 0 0 -0.6220 4.7109 2.8236 O 0 0 0 0 0 0 2.0940 1.6983 1.3660 S 0 0 0 0 0 0 0.7599 1.1901 1.7213 O 0 0 0 0 0 0 3.2101 0.7431 1.2537 O 0 0 0 0 0 0 1.9522 2.4391 -0.1738 N 0 0 0 0 0 0 2.9436 2.9982 -0.8894 C 0 0 0 0 0 0 4.0314 2.2125 -1.3245 C 0 0 0 0 0 0 5.0676 2.7864 -2.0862 C 0 0 0 0 0 0 5.0309 4.1537 -2.4335 C 0 0 0 0 0 0 3.9358 4.9364 -2.0027 C 0 0 0 0 0 0 2.8958 4.3700 -1.2354 C 0 0 0 0 0 0 1.8566 5.1704 -0.8413 O 0 0 0 0 0 0 6.1403 4.7599 -3.2519 C 0 0 0 0 0 0 6.0840 5.9732 -3.5536 O 0 0 0 0 0 0 -2.1050 2.4660 7.3548 H 0 0 0 0 0 0 -1.4849 0.8190 7.2911 H 0 0 0 0 0 0 -0.5628 2.0695 8.1050 H 0 0 0 0 0 0 -0.9604 2.0682 3.7856 H 0 0 0 0 0 0 -1.6920 0.7850 4.7373 H 0 0 0 0 0 0 -2.3490 2.4217 4.7900 H 0 0 0 0 0 0 1.5292 1.5915 6.5543 H 0 0 0 0 0 0 0.6304 0.3169 5.7454 H 0 0 0 0 0 0 1.3131 1.6374 4.8096 H 0 0 0 0 0 0 2.0258 7.5114 6.3707 H 0 0 0 0 0 0 1.3094 6.8181 7.8206 H 0 0 0 0 0 0 2.6625 6.0225 7.0664 H 0 0 0 0 0 0 -1.3343 6.0049 5.3767 H 0 0 0 0 0 0 -1.0171 6.5217 7.0283 H 0 0 0 0 0 0 -0.5078 7.5246 5.6722 H 0 0 0 0 0 0 0.3388 5.6027 4.0058 H 0 0 0 0 0 0 3.7021 5.4354 5.3209 H 0 0 0 0 0 0 5.2796 3.7694 4.4396 H 0 0 0 0 0 0 4.5486 2.1791 2.6809 H 0 0 0 0 0 0 1.1754 3.0986 -0.0194 H 0 0 0 0 0 0 4.0754 1.1621 -1.0819 H 0 0 0 0 0 0 5.9000 2.1825 -2.4167 H 0 0 0 0 0 0 3.9038 5.9827 -2.2685 H 0 0 0 0 0 0 1.2437 4.7939 -0.1869 H 0 0 0 0 0 0 0.3166 4.1328 0.9399 O 0 5 0 0 0 0 7.0924 4.0280 -3.6098 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 57 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 58 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC04068584 > -31.6147 > 9.43816e-05 > 1 $$$$ ZINC04068588 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.6964 8.3789 7.7873 C 0 0 0 0 0 0 1.9968 8.7278 8.3219 S 0 0 0 0 0 0 1.7371 10.1616 8.1168 O 0 0 0 0 0 0 1.8434 8.1694 9.6764 O 0 0 0 0 0 0 0.9359 7.7941 7.2129 C 0 0 0 0 0 0 0.0884 6.8022 7.7414 C 0 0 0 0 0 0 -0.7789 6.0928 6.8873 C 0 0 0 0 0 0 -0.7982 6.3512 5.4955 C 0 0 0 0 0 0 0.0670 7.3480 4.9753 C 0 0 0 0 0 0 0.9272 8.0687 5.8327 C 0 0 0 0 0 0 -1.7495 5.5736 4.6422 C 0 0 0 0 0 0 -2.6622 4.8995 5.1303 O 0 0 0 0 0 0 -1.5735 5.6127 3.1120 C 0 0 0 0 0 0 -1.9101 4.3683 2.4161 N 0 0 0 0 0 0 -0.9530 3.4260 2.3101 C 0 0 0 0 0 0 -0.7395 2.5984 3.4320 C 0 0 0 0 0 0 0.3174 1.6791 3.4530 C 0 0 0 0 0 0 1.1796 1.5988 2.3499 C 0 0 0 0 0 0 0.9747 2.4090 1.2106 C 0 0 0 0 0 0 -0.1204 3.3222 1.1509 C 0 0 0 0 0 0 -0.3932 4.1785 -0.0722 C 0 0 0 0 0 0 -1.5792 4.4933 -0.3202 O 0 0 0 0 0 0 2.2225 2.2374 -0.0809 S 0 0 0 0 0 0 1.5968 2.0080 -1.3916 O 0 0 0 0 0 0 3.2795 1.3191 0.3793 O 0 0 0 0 0 0 2.9620 3.7875 -0.1246 N 0 0 0 0 0 0 3.3178 4.5217 0.9473 C 0 0 0 0 0 0 4.0777 3.9629 1.9977 C 0 0 0 0 0 0 4.3756 4.7270 3.1446 C 0 0 0 0 0 0 3.9387 6.0654 3.2481 C 0 0 0 0 0 0 3.2157 6.6336 2.1781 C 0 0 0 0 0 0 2.8955 5.8693 1.0411 C 0 0 0 0 0 0 2.1483 6.4434 0.0509 O 0 0 0 0 0 0 4.2213 6.8725 4.4836 C 0 0 0 0 0 0 3.8769 8.0750 4.5133 O 0 0 0 0 0 0 3.8563 8.8247 6.8070 H 0 0 0 0 0 0 4.4042 8.7897 8.4967 H 0 0 0 0 0 0 3.8375 7.3043 7.6749 H 0 0 0 0 0 0 0.1003 6.5983 8.8015 H 0 0 0 0 0 0 -1.4293 5.3380 7.3063 H 0 0 0 0 0 0 0.0968 7.5808 3.9208 H 0 0 0 0 0 0 1.5980 8.8183 5.4348 H 0 0 0 0 0 0 -0.5402 5.8585 2.8659 H 0 0 0 0 0 0 -2.1907 6.4168 2.7123 H 0 0 0 0 0 0 -2.1432 4.5942 1.4358 H 0 0 0 0 0 0 -1.3841 2.6833 4.2949 H 0 0 0 0 0 0 0.4834 1.0626 4.3232 H 0 0 0 0 0 0 2.0156 0.9171 2.3838 H 0 0 0 0 0 0 2.2844 4.3266 -0.6720 H 0 0 0 0 0 0 4.4209 2.9416 1.9420 H 0 0 0 0 0 0 4.9358 4.2935 3.9603 H 0 0 0 0 0 0 2.8820 7.6582 2.2511 H 0 0 0 0 0 0 1.4870 5.8267 -0.3186 H 0 0 0 0 0 0 0.5438 4.6574 -0.7502 O 0 5 0 0 0 0 4.7699 6.3198 5.4641 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC04068588 > -39.1424 > 0.000135972 > 1 $$$$ ZINC04068596 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.7269 4.9230 -2.9998 C 0 0 0 0 0 0 -3.8509 5.0934 -1.1902 S 0 0 0 0 0 0 -2.6660 5.8158 -0.7010 O 0 0 0 0 0 0 -5.1806 5.6450 -0.8872 O 0 0 0 0 0 0 -3.8047 3.3976 -0.5868 C 0 0 0 0 0 0 -5.0482 2.8011 -0.2912 C 0 0 0 0 0 0 -5.1083 1.4768 0.1727 C 0 0 0 0 0 0 -3.9233 0.7402 0.3379 C 0 0 0 0 0 0 -2.6807 1.3270 0.0354 C 0 0 0 0 0 0 -2.6005 2.6544 -0.4485 C 0 0 0 0 0 0 -1.2326 3.2339 -0.7990 C 0 0 0 0 0 0 -0.3183 2.2752 -1.4022 N 0 0 0 0 0 0 -0.0057 2.3436 -2.7114 C 0 0 0 0 0 0 0.7356 3.4604 -3.1524 C 0 0 0 0 0 0 1.0608 3.6132 -4.5095 C 0 0 0 0 0 0 0.6554 2.6365 -5.4339 C 0 0 0 0 0 0 -0.0819 1.5105 -5.0084 C 0 0 0 0 0 0 -0.4454 1.3545 -3.6422 C 0 0 0 0 0 0 -1.3265 0.2119 -3.1994 C 0 0 0 0 0 0 -2.3675 -0.0384 -3.8522 O 0 0 0 0 0 0 -0.5162 0.3096 -6.2817 S 0 0 0 0 0 0 0.0353 0.7535 -7.5737 O 0 0 0 0 0 0 -0.2509 -1.0613 -5.8207 O 0 0 0 0 0 0 -2.2186 0.4749 -6.4177 N 0 0 0 0 0 0 -2.8622 1.5926 -6.7976 C 0 0 0 0 0 0 -2.7115 2.0665 -8.1177 C 0 0 0 0 0 0 -3.3513 3.2515 -8.5296 C 0 0 0 0 0 0 -4.1593 3.9779 -7.6300 C 0 0 0 0 0 0 -4.3254 3.4900 -6.3160 C 0 0 0 0 0 0 -3.6813 2.3102 -5.8911 C 0 0 0 0 0 0 -3.8558 1.9039 -4.5948 O 0 0 0 0 0 0 -4.8265 5.2554 -8.0623 C 0 0 0 0 0 0 -5.4966 5.9004 -7.2248 O 0 0 0 0 0 0 -6.6321 0.7618 0.5551 Cl 0 0 0 0 0 0 -2.7984 4.4245 -3.2699 H 0 0 0 0 0 0 -3.7795 5.9026 -3.4693 H 0 0 0 0 0 0 -4.5566 4.3123 -3.3522 H 0 0 0 0 0 0 -5.9606 3.3629 -0.4230 H 0 0 0 0 0 0 -3.9621 -0.2847 0.6756 H 0 0 0 0 0 0 -1.7877 0.7284 0.1463 H 0 0 0 0 0 0 -1.3334 4.0632 -1.4942 H 0 0 0 0 0 0 -0.7801 3.6382 0.1067 H 0 0 0 0 0 0 -0.6392 1.3065 -1.2574 H 0 0 0 0 0 0 1.0503 4.2120 -2.4432 H 0 0 0 0 0 0 1.6175 4.4765 -4.8410 H 0 0 0 0 0 0 0.9049 2.7510 -6.4783 H 0 0 0 0 0 0 -2.5387 0.1352 -5.4992 H 0 0 0 0 0 0 -2.0946 1.5267 -8.8199 H 0 0 0 0 0 0 -3.2252 3.6188 -9.5378 H 0 0 0 0 0 0 -4.9541 4.0433 -5.6355 H 0 0 0 0 0 0 -3.3414 1.1240 -4.3193 H 0 0 0 0 0 0 -1.0746 -0.3492 -2.1095 O 0 5 0 0 0 0 -4.6823 5.6394 -9.2455 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC04068596 > -73.8868 > 0.000102521 > 1 $$$$ ZINC04068597 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.6907 4.9412 -3.0007 C 0 0 0 0 0 0 -3.8240 5.1015 -1.1912 S 0 0 0 0 0 0 -2.6384 5.8152 -0.6909 O 0 0 0 0 0 0 -5.1527 5.6571 -0.8917 O 0 0 0 0 0 0 -3.7892 3.4023 -0.5977 C 0 0 0 0 0 0 -5.0375 2.8100 -0.3138 C 0 0 0 0 0 0 -5.1062 1.4845 0.1442 C 0 0 0 0 0 0 -3.9263 0.7419 0.3156 C 0 0 0 0 0 0 -2.6789 1.3243 0.0247 C 0 0 0 0 0 0 -2.5894 2.6530 -0.4542 C 0 0 0 0 0 0 -1.2162 3.2265 -0.7936 C 0 0 0 0 0 0 -0.3060 2.2666 -1.4010 N 0 0 0 0 0 0 -0.0004 2.3333 -2.7120 C 0 0 0 0 0 0 0.7426 3.4471 -3.1577 C 0 0 0 0 0 0 1.0618 3.5975 -4.5165 C 0 0 0 0 0 0 0.6487 2.6213 -5.4380 C 0 0 0 0 0 0 -0.0905 1.4983 -5.0079 C 0 0 0 0 0 0 -0.4483 1.3452 -3.6399 C 0 0 0 0 0 0 -1.3321 0.2067 -3.1923 C 0 0 0 0 0 0 -2.3790 -0.0369 -3.8383 O 0 0 0 0 0 0 -0.5348 0.2969 -6.2772 S 0 0 0 0 0 0 0.0133 0.7363 -7.5721 O 0 0 0 0 0 0 -0.2734 -1.0742 -5.8146 O 0 0 0 0 0 0 -2.2370 0.4692 -6.4063 N 0 0 0 0 0 0 -2.8771 1.5886 -6.7869 C 0 0 0 0 0 0 -2.7301 2.0576 -8.1091 C 0 0 0 0 0 0 -3.3654 3.2446 -8.5219 C 0 0 0 0 0 0 -4.1656 3.9779 -7.6209 C 0 0 0 0 0 0 -4.3288 3.4946 -6.3048 C 0 0 0 0 0 0 -3.6885 2.3131 -5.8789 C 0 0 0 0 0 0 -3.8586 1.9120 -4.5803 O 0 0 0 0 0 0 -4.8273 5.2580 -8.0537 C 0 0 0 0 0 0 -5.4890 5.9097 -7.2147 O 0 0 0 0 0 0 -6.8962 0.6556 0.5822 Br 0 0 0 0 0 0 -2.7634 4.4394 -3.2687 H 0 0 0 0 0 0 -3.7361 5.9238 -3.4646 H 0 0 0 0 0 0 -4.5220 4.3372 -3.3608 H 0 0 0 0 0 0 -5.9473 3.3750 -0.4483 H 0 0 0 0 0 0 -3.9742 -0.2836 0.6499 H 0 0 0 0 0 0 -1.7893 0.7215 0.1404 H 0 0 0 0 0 0 -1.3077 4.0625 -1.4821 H 0 0 0 0 0 0 -0.7648 3.6198 0.1176 H 0 0 0 0 0 0 -0.6270 1.2983 -1.2538 H 0 0 0 0 0 0 1.0637 4.1981 -2.4507 H 0 0 0 0 0 0 1.6201 4.4585 -4.8515 H 0 0 0 0 0 0 0.8938 2.7337 -6.4837 H 0 0 0 0 0 0 -2.5552 0.1328 -5.4861 H 0 0 0 0 0 0 -2.1190 1.5125 -8.8124 H 0 0 0 0 0 0 -3.2417 3.6083 -9.5316 H 0 0 0 0 0 0 -4.9522 4.0532 -5.6238 H 0 0 0 0 0 0 -3.3476 1.1295 -4.3057 H 0 0 0 0 0 0 -1.0761 -0.3562 -2.1044 O 0 5 0 0 0 0 -4.6866 5.6377 -9.2388 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC04068597 > -75.3843 > 8.42108e-05 > 1 $$$$ ZINC04068598 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.3758 9.5588 7.9939 C 0 0 0 0 0 0 -4.3500 9.4436 6.1775 S 0 0 0 0 0 0 -4.0537 10.7897 5.6692 O 0 0 0 0 0 0 -5.5801 8.7478 5.7771 O 0 0 0 0 0 0 -2.9514 8.3856 5.8473 C 0 0 0 0 0 0 -1.6713 8.9488 5.7335 C 0 0 0 0 0 0 -0.5401 8.1194 5.5783 C 0 0 0 0 0 0 -0.7046 6.7056 5.5555 C 0 0 0 0 0 0 -2.0071 6.1547 5.6804 C 0 0 0 0 0 0 -3.1257 6.9942 5.8230 C 0 0 0 0 0 0 -2.2712 4.4470 5.7262 Cl 0 0 0 0 0 0 0.4922 5.7746 5.4083 C 0 0 0 0 0 0 0.7220 5.3901 4.0313 N 0 0 0 0 0 0 1.4751 4.3769 3.5560 C 0 0 0 0 0 0 2.5274 3.8724 4.3526 C 0 0 0 0 0 0 3.3125 2.7981 3.9059 C 0 0 0 0 0 0 3.0197 2.1901 2.6749 C 0 0 0 0 0 0 1.9638 2.6707 1.8711 C 0 0 0 0 0 0 1.2077 3.8094 2.2700 C 0 0 0 0 0 0 0.1733 4.4160 1.3458 C 0 0 0 0 0 0 -0.8574 4.9279 1.8433 O 0 0 0 0 0 0 1.5792 1.6909 0.4026 S 0 0 0 0 0 0 0.1312 1.4497 0.3125 O 0 0 0 0 0 0 2.4971 0.5400 0.3401 O 0 0 0 0 0 0 1.9983 2.6991 -0.9198 N 0 0 0 0 0 0 3.2305 3.1349 -1.2351 C 0 0 0 0 0 0 4.2451 2.2106 -1.5611 C 0 0 0 0 0 0 5.5366 2.6574 -1.9004 C 0 0 0 0 0 0 5.8350 4.0363 -1.9283 C 0 0 0 0 0 0 4.8137 4.9604 -1.6112 C 0 0 0 0 0 0 3.5181 4.5206 -1.2657 C 0 0 0 0 0 0 2.5629 5.4549 -0.9647 O 0 0 0 0 0 0 7.2184 4.5066 -2.2935 C 0 0 0 0 0 0 7.4594 5.7344 -2.3199 O 0 0 0 0 0 0 0.7812 8.7648 5.5185 N 0 3 0 0 0 0 1.0151 9.6090 6.3795 O 0 0 0 0 0 0 1.5618 8.4620 4.6284 O 0 5 0 0 0 0 -3.4383 9.9946 8.3318 H 0 0 0 0 0 0 -5.2098 10.1959 8.2784 H 0 0 0 0 0 0 -4.5081 8.5612 8.4065 H 0 0 0 0 0 0 -1.5539 10.0225 5.7734 H 0 0 0 0 0 0 -4.1149 6.5721 5.9261 H 0 0 0 0 0 0 0.3352 4.8755 6.0047 H 0 0 0 0 0 0 1.3948 6.2358 5.8080 H 0 0 0 0 0 0 -0.0572 5.5356 3.3652 H 0 0 0 0 0 0 2.7545 4.3175 5.3087 H 0 0 0 0 0 0 4.1248 2.4282 4.5124 H 0 0 0 0 0 0 3.5991 1.3399 2.3474 H 0 0 0 0 0 0 1.3324 3.4782 -0.8136 H 0 0 0 0 0 0 4.0380 1.1516 -1.5580 H 0 0 0 0 0 0 6.3119 1.9468 -2.1470 H 0 0 0 0 0 0 5.0382 6.0167 -1.6340 H 0 0 0 0 0 0 1.7359 5.1210 -0.5774 H 0 0 0 0 0 0 0.4273 4.5083 0.1213 O 0 5 0 0 0 0 8.0932 3.6504 -2.5617 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 M CHG 4 35 1 37 -1 54 -1 55 -1 M END > ZINC04068598 > -65.5081 > 8.85808e-05 > 1 $$$$ ZINC04068600 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 1.3006 1.1831 2.6401 C 0 0 0 0 0 0 0.4783 1.6823 3.6615 C 0 0 0 0 0 0 -0.2803 2.8563 3.4682 C 0 0 0 0 0 0 -0.2158 3.5650 2.2282 C 0 0 0 0 0 0 0.6005 3.0259 1.1930 C 0 0 0 0 0 0 1.3567 1.8532 1.4079 C 0 0 0 0 0 0 0.7232 3.7519 -0.4551 S 0 0 0 0 0 0 -0.6093 4.0982 -0.9717 O 0 0 0 0 0 0 1.6171 2.9234 -1.2832 O 0 0 0 0 0 0 1.5612 5.2280 -0.1943 N 0 0 0 0 0 0 2.7931 5.3603 0.3313 C 0 0 0 0 0 0 3.9030 4.7658 -0.3054 C 0 0 0 0 0 0 5.1945 4.8933 0.2423 C 0 0 0 0 0 0 5.4015 5.6247 1.4313 C 0 0 0 0 0 0 4.2912 6.2320 2.0587 C 0 0 0 0 0 0 2.9944 6.1045 1.5196 C 0 0 0 0 0 0 1.9542 6.7093 2.1711 O 0 0 0 0 0 0 6.7831 5.7533 2.0159 C 0 0 0 0 0 0 6.9391 6.4032 3.0742 O 0 0 0 0 0 0 -0.9407 4.8786 2.0449 C 0 0 0 0 0 0 -2.0589 5.0281 2.5862 O 0 0 0 0 0 0 -1.0138 3.2963 4.5094 N 0 0 0 0 0 0 -0.3786 3.6681 5.7665 C 0 0 0 0 0 0 -1.0979 4.8085 6.4987 C 0 0 0 0 0 0 -2.1216 4.5710 7.1441 O 0 0 0 0 0 0 -0.4710 6.2249 6.4692 C 0 0 0 0 0 0 0.8965 6.2267 7.2092 C 0 0 0 0 0 0 1.5230 7.6380 7.1752 C 0 0 0 0 0 0 0.5832 8.6397 7.8780 C 0 0 0 0 0 0 -0.7734 8.6649 7.1432 C 0 0 0 0 0 0 -1.4029 7.2549 7.1718 C 0 0 0 0 0 0 -0.5621 9.1038 5.6794 C 0 0 0 0 0 0 0.3801 8.1029 4.9814 C 0 0 0 0 0 0 1.7396 8.0696 5.7088 C 0 0 0 0 0 0 -0.2501 6.6958 5.0074 C 0 0 0 0 0 0 1.8856 0.2903 2.7999 H 0 0 0 0 0 0 0.4330 1.1616 4.6064 H 0 0 0 0 0 0 1.9855 1.4676 0.6196 H 0 0 0 0 0 0 0.8673 5.7703 0.3381 H 0 0 0 0 0 0 3.7725 4.2088 -1.2202 H 0 0 0 0 0 0 6.0413 4.4324 -0.2450 H 0 0 0 0 0 0 4.4464 6.7961 2.9666 H 0 0 0 0 0 0 1.0612 6.4213 1.9098 H 0 0 0 0 0 0 -1.6374 4.0363 4.1471 H 0 0 0 0 0 0 -0.3564 2.7996 6.4237 H 0 0 0 0 0 0 0.6565 3.9496 5.5752 H 0 0 0 0 0 0 0.7694 5.8982 8.2414 H 0 0 0 0 0 0 1.5914 5.5244 6.7480 H 0 0 0 0 0 0 2.4853 7.6189 7.6878 H 0 0 0 0 0 0 1.0295 9.6348 7.8811 H 0 0 0 0 0 0 0.4437 8.3587 8.9223 H 0 0 0 0 0 0 -1.4426 9.3693 7.6376 H 0 0 0 0 0 0 -2.3759 7.2741 6.6773 H 0 0 0 0 0 0 -1.5928 6.9556 8.2034 H 0 0 0 0 0 0 -1.5163 9.1451 5.1520 H 0 0 0 0 0 0 -0.1412 10.1086 5.6368 H 0 0 0 0 0 0 0.5315 8.4038 3.9432 H 0 0 0 0 0 0 2.2165 9.0490 5.6627 H 0 0 0 0 0 0 2.4162 7.3797 5.2000 H 0 0 0 0 0 0 0.3990 6.0067 4.4655 H 0 0 0 0 0 0 -1.1955 6.7054 4.4617 H 0 0 0 0 0 0 7.7400 5.2012 1.4249 O 0 5 0 0 0 0 -0.3477 5.8367 1.4955 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 22 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 38 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 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 62 1 0 0 0 20 21 2 0 0 0 20 63 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 1 0 0 0 26 35 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 34 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M CHG 2 62 -1 63 -1 M END > ZINC04068600 > 14.13 > 7.93947e-05 > 1 $$$$ ZINC04068608 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.3653 1.9560 8.8365 C 0 0 0 0 0 0 -1.8209 1.7958 7.3559 C 0 0 0 0 0 0 -0.6533 1.7701 6.3322 C 0 0 1 0 0 0 0.0535 0.9518 6.4719 H 0 0 0 0 0 0 -1.4091 1.6970 4.9760 C 0 0 0 0 0 0 -2.6209 2.6260 5.2174 C 0 0 0 0 0 0 -2.4461 3.0571 6.6963 C 0 0 2 0 0 0 -1.2531 4.0286 6.6933 C 0 0 0 0 0 0 -1.3328 5.2388 6.9046 O 0 0 0 0 0 0 0.0040 3.1783 6.4894 C 0 0 2 0 0 0 0.6143 3.2294 7.3897 H 0 0 0 0 0 0 0.8200 3.5957 5.3550 N 0 0 0 0 0 0 1.8848 2.9497 4.8337 C 0 0 0 0 0 0 2.7079 2.1935 5.6984 C 0 0 0 0 0 0 3.8060 1.4752 5.2003 C 0 0 0 0 0 0 4.0624 1.4712 3.8203 C 0 0 0 0 0 0 3.2435 2.2078 2.9380 C 0 0 0 0 0 0 2.1747 3.0066 3.4344 C 0 0 0 0 0 0 1.3867 3.9044 2.5078 C 0 0 0 0 0 0 0.1618 4.0625 2.7166 O 0 0 0 0 0 0 3.5651 1.9707 1.1761 S 0 0 0 0 0 0 2.3073 1.7207 0.4559 O 0 0 0 0 0 0 4.6778 1.0182 1.0158 O 0 0 0 0 0 0 4.1585 3.4843 0.6305 N 0 0 0 0 0 0 5.3080 4.0737 1.0031 C 0 0 0 0 0 0 6.5427 3.4468 0.7341 C 0 0 0 0 0 0 7.7526 4.0589 1.1138 C 0 0 0 0 0 0 7.7506 5.3125 1.7616 C 0 0 0 0 0 0 6.5125 5.9429 2.0207 C 0 0 0 0 0 0 5.2953 5.3342 1.6474 C 0 0 0 0 0 0 4.1216 5.9842 1.9224 O 0 0 0 0 0 0 9.0488 5.9615 2.1638 C 0 0 0 0 0 0 9.0242 7.0765 2.7317 O 0 0 0 0 0 0 -3.7168 3.6229 7.3547 C 0 0 0 0 0 0 -2.7246 0.5306 7.3376 C 0 0 0 0 0 0 -2.2262 2.0223 9.5020 H 0 0 0 0 0 0 -0.7778 1.0937 9.1527 H 0 0 0 0 0 0 -0.7591 2.8377 9.0396 H 0 0 0 0 0 0 -0.8095 2.0194 4.1240 H 0 0 0 0 0 0 -1.7242 0.6795 4.7485 H 0 0 0 0 0 0 -3.5632 2.1074 5.0447 H 0 0 0 0 0 0 -2.5982 3.4802 4.5358 H 0 0 0 0 0 0 0.2905 4.0428 4.5888 H 0 0 0 0 0 0 2.5105 2.1721 6.7588 H 0 0 0 0 0 0 4.4380 0.9130 5.8705 H 0 0 0 0 0 0 4.8836 0.8885 3.4304 H 0 0 0 0 0 0 3.3461 4.1002 0.7801 H 0 0 0 0 0 0 6.5701 2.4930 0.2302 H 0 0 0 0 0 0 8.6962 3.5748 0.9087 H 0 0 0 0 0 0 6.5076 6.9037 2.5142 H 0 0 0 0 0 0 3.3024 5.4770 1.7921 H 0 0 0 0 0 0 -4.0801 4.4916 6.8044 H 0 0 0 0 0 0 -4.5156 2.8831 7.3763 H 0 0 0 0 0 0 -3.5216 3.9419 8.3785 H 0 0 0 0 0 0 -3.1848 0.3100 6.3770 H 0 0 0 0 0 0 -2.1530 -0.3532 7.6215 H 0 0 0 0 0 0 -3.5443 0.6290 8.0493 H 0 0 0 0 0 0 1.9964 4.5589 1.6293 O 0 5 0 0 0 0 10.1218 5.3632 1.9171 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 58 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC04068608 > 3_R_10_2_5_4 > 7_S_8_2_6_34 > 10_R_12_8_3_11 > 25.2182 > 0.00010339 > 1 > 3_R_10_2_5_4 > 7_S_8_2_6_34 > 10_R_12_8_3_11 $$$$ ZINC04068610 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.9671 2.3421 7.4726 C 0 0 0 0 0 0 -0.7499 3.3719 6.5311 O 0 0 0 0 0 0 0.3105 4.1853 6.6798 C 0 0 0 0 0 0 1.0917 4.1448 7.6348 O 0 0 0 0 0 0 0.4687 5.1972 5.5158 C 0 0 0 0 0 0 -0.7850 6.1130 5.5014 C 0 0 0 0 0 0 -0.6982 7.2382 4.4499 C 0 0 0 0 0 0 0.5585 8.0974 4.6485 C 0 0 0 0 0 0 1.8184 7.2208 4.6566 C 0 0 0 0 0 0 1.7158 6.1067 5.7163 C 0 0 0 0 0 0 0.5322 4.5054 4.2286 N 0 0 0 0 0 0 1.4384 3.7073 3.6186 C 0 0 0 0 0 0 2.4782 3.1096 4.3681 C 0 0 0 0 0 0 3.4229 2.2740 3.7534 C 0 0 0 0 0 0 3.3159 1.9969 2.3824 C 0 0 0 0 0 0 2.2787 2.5692 1.6165 C 0 0 0 0 0 0 1.3476 3.4686 2.2094 C 0 0 0 0 0 0 0.3248 4.1887 1.3559 C 0 0 0 0 0 0 -0.8203 4.3960 1.8203 O 0 0 0 0 0 0 2.1713 2.0208 -0.1017 S 0 0 0 0 0 0 0.7851 1.6682 -0.4444 O 0 0 0 0 0 0 3.2398 1.0398 -0.3611 O 0 0 0 0 0 0 2.5747 3.4092 -1.0257 N 0 0 0 0 0 0 3.7601 4.0441 -1.0405 C 0 0 0 0 0 0 4.9175 3.3680 -1.4803 C 0 0 0 0 0 0 6.1620 4.0264 -1.5105 C 0 0 0 0 0 0 6.2709 5.3749 -1.1091 C 0 0 0 0 0 0 5.1085 6.0521 -0.6767 C 0 0 0 0 0 0 3.8585 5.3986 -0.6396 C 0 0 0 0 0 0 2.7629 6.1000 -0.2114 O 0 0 0 0 0 0 7.6043 6.0742 -1.1471 C 0 0 0 0 0 0 7.6761 7.2721 -0.7915 O 0 0 0 0 0 0 -1.1144 2.7537 8.4717 H 0 0 0 0 0 0 -1.8562 1.7739 7.2002 H 0 0 0 0 0 0 -0.1183 1.6576 7.4975 H 0 0 0 0 0 0 -1.6821 5.5225 5.3074 H 0 0 0 0 0 0 -0.9255 6.5600 6.4864 H 0 0 0 0 0 0 -1.5896 7.8629 4.4972 H 0 0 0 0 0 0 -0.6874 6.8057 3.4468 H 0 0 0 0 0 0 0.4863 8.6501 5.5853 H 0 0 0 0 0 0 0.6301 8.8379 3.8510 H 0 0 0 0 0 0 2.7003 7.8336 4.8423 H 0 0 0 0 0 0 1.9612 6.7766 3.6692 H 0 0 0 0 0 0 1.6776 6.5687 6.7036 H 0 0 0 0 0 0 2.6336 5.5209 5.7050 H 0 0 0 0 0 0 -0.2310 4.7172 3.5693 H 0 0 0 0 0 0 2.5716 3.2852 5.4274 H 0 0 0 0 0 0 4.2188 1.8347 4.3350 H 0 0 0 0 0 0 4.0270 1.3332 1.9139 H 0 0 0 0 0 0 1.8012 4.0498 -0.7941 H 0 0 0 0 0 0 4.8570 2.3401 -1.8028 H 0 0 0 0 0 0 7.0465 3.5050 -1.8462 H 0 0 0 0 0 0 5.1880 7.0849 -0.3707 H 0 0 0 0 0 0 1.9534 5.5839 -0.0533 H 0 0 0 0 0 0 0.6810 4.6703 0.2540 O 0 5 0 0 0 0 8.6085 5.4337 -1.5363 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC04068610 > -17.3617 > 4.71701e-05 > 1 $$$$ ZINC04068617 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.0571 9.4331 10.9769 C 0 0 0 0 0 0 -0.6873 8.2581 11.4691 C 0 0 0 0 0 0 -1.0585 7.2117 10.5897 C 0 0 0 0 0 0 -0.7746 7.3963 9.2263 C 0 0 0 0 0 0 -0.1669 8.5294 8.7517 C 0 0 0 0 0 0 0.2147 9.5859 9.5953 C 0 0 0 0 0 0 -0.0267 8.3749 7.2823 C 0 0 0 0 0 0 0.4788 9.2129 6.5376 O 0 0 0 0 0 0 -0.5587 7.1665 6.9743 N 0 0 0 0 0 0 -1.0263 6.5091 8.0637 C 0 0 0 0 0 0 -1.5571 5.4013 8.1324 O 0 0 0 0 0 0 -0.5983 6.6179 5.6195 C 0 0 0 0 0 0 0.6125 5.7146 5.3556 C 0 0 0 0 0 0 0.5686 5.1816 4.0108 N 0 0 0 0 0 0 1.3338 4.2371 3.4237 C 0 0 0 0 0 0 2.4562 3.7359 4.1213 C 0 0 0 0 0 0 3.2661 2.7383 3.5567 C 0 0 0 0 0 0 2.9345 2.2041 2.3019 C 0 0 0 0 0 0 1.8112 2.6823 1.5939 C 0 0 0 0 0 0 1.0198 3.7442 2.1173 C 0 0 0 0 0 0 -0.0932 4.3556 1.2932 C 0 0 0 0 0 0 -1.1338 4.7490 1.8700 O 0 0 0 0 0 0 1.4044 1.8008 0.0698 S 0 0 0 0 0 0 -0.0316 1.4864 0.0250 O 0 0 0 0 0 0 2.3772 0.7120 -0.1294 O 0 0 0 0 0 0 1.7042 2.9333 -1.1833 N 0 0 0 0 0 0 2.8947 3.4613 -1.5183 C 0 0 0 0 0 0 3.9389 2.6243 -1.9647 C 0 0 0 0 0 0 5.1861 3.1687 -2.3270 C 0 0 0 0 0 0 5.4095 4.5604 -2.2579 C 0 0 0 0 0 0 4.3585 5.3973 -1.8197 C 0 0 0 0 0 0 3.1072 4.8593 -1.4504 C 0 0 0 0 0 0 2.1213 5.7125 -1.0312 O 0 0 0 0 0 0 6.7452 5.1358 -2.6490 C 0 0 0 0 0 0 6.9194 6.3736 -2.5859 O 0 0 0 0 0 0 0.2198 10.2197 11.6639 H 0 0 0 0 0 0 -0.8848 8.1605 12.5268 H 0 0 0 0 0 0 -1.5374 6.3083 10.9409 H 0 0 0 0 0 0 0.6944 10.4695 9.1977 H 0 0 0 0 0 0 -0.6246 7.4268 4.8861 H 0 0 0 0 0 0 -1.5219 6.0529 5.4765 H 0 0 0 0 0 0 0.6285 4.8844 6.0634 H 0 0 0 0 0 0 1.5408 6.2746 5.4785 H 0 0 0 0 0 0 -0.2708 5.3518 3.4328 H 0 0 0 0 0 0 2.7144 4.1212 5.0951 H 0 0 0 0 0 0 4.1285 2.3707 4.0911 H 0 0 0 0 0 0 3.5375 1.4135 1.8813 H 0 0 0 0 0 0 1.0056 3.6634 -0.9811 H 0 0 0 0 0 0 3.7884 1.5583 -2.0373 H 0 0 0 0 0 0 5.9841 2.5245 -2.6662 H 0 0 0 0 0 0 4.5252 6.4632 -1.7679 H 0 0 0 0 0 0 1.3343 5.3029 -0.6325 H 0 0 0 0 0 0 0.0990 4.5671 0.0718 O 0 5 0 0 0 0 7.6488 4.3549 -3.0284 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 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 21 53 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 33 52 1 0 0 0 34 35 2 0 0 0 34 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC04068617 > -5.83423 > 0.000100631 > 1 $$$$ ZINC04068618 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 2.9282 1.7402 2.6459 C 0 0 0 0 0 0 1.9520 1.9400 3.6345 C 0 0 0 0 0 0 0.7421 2.5945 3.3273 C 0 0 0 0 0 0 0.4879 3.0700 2.0046 C 0 0 0 0 0 0 1.4846 2.8499 1.0128 C 0 0 0 0 0 0 2.6932 2.1964 1.3385 C 0 0 0 0 0 0 1.2993 3.3693 -0.7047 S 0 0 0 0 0 0 -0.0192 2.9810 -1.2275 O 0 0 0 0 0 0 2.5087 2.9927 -1.4575 O 0 0 0 0 0 0 1.3206 5.0841 -0.6137 N 0 0 0 0 0 0 2.3401 5.8365 -0.1609 C 0 0 0 0 0 0 3.5682 5.8415 -0.8549 C 0 0 0 0 0 0 4.6490 6.6168 -0.3912 C 0 0 0 0 0 0 4.5196 7.4057 0.7717 C 0 0 0 0 0 0 3.2859 7.4069 1.4594 C 0 0 0 0 0 0 2.1996 6.6312 1.0040 C 0 0 0 0 0 0 1.0318 6.6648 1.7179 O 0 0 0 0 0 0 5.6784 8.2296 1.2671 C 0 0 0 0 0 0 5.5384 8.9152 2.3051 O 0 0 0 0 0 0 -0.7756 3.8331 1.6860 C 0 0 0 0 0 0 -1.8498 3.4497 2.1996 O 0 0 0 0 0 0 -0.1062 2.8144 4.3482 N 0 0 0 0 0 0 0.0462 4.0731 5.0694 C 0 0 0 0 0 0 -1.0627 4.3675 6.0922 C 0 0 0 0 0 0 -1.8554 3.4801 6.4214 O 0 0 0 0 0 0 -1.0894 5.7333 6.7008 C 0 0 0 0 0 0 -0.2068 6.7616 6.2934 C 0 0 0 0 0 0 -0.2632 8.0354 6.8917 C 0 0 0 0 0 0 -1.2000 8.3206 7.9114 C 0 0 0 0 0 0 -2.0835 7.2932 8.3139 C 0 0 0 0 0 0 -2.0299 6.0188 7.7155 C 0 0 0 0 0 0 -1.2510 9.5482 8.4878 N 0 0 0 0 0 0 -0.3184 10.6392 8.2230 C 0 0 0 0 0 0 -0.6172 11.7238 9.2564 C 0 0 0 0 0 0 -2.0946 11.5160 9.5571 C 0 0 0 0 0 0 -2.2666 10.0028 9.4307 C 0 0 0 0 0 0 3.8578 1.2501 2.8914 H 0 0 0 0 0 0 2.1369 1.6031 4.6439 H 0 0 0 0 0 0 3.4465 2.0517 0.5787 H 0 0 0 0 0 0 0.4456 5.2780 -0.1055 H 0 0 0 0 0 0 3.6884 5.2484 -1.7485 H 0 0 0 0 0 0 5.5894 6.6149 -0.9229 H 0 0 0 0 0 0 3.1838 8.0115 2.3484 H 0 0 0 0 0 0 0.3416 6.0376 1.4384 H 0 0 0 0 0 0 -1.0448 2.8600 3.9265 H 0 0 0 0 0 0 1.0099 4.0903 5.5778 H 0 0 0 0 0 0 0.0520 4.8768 4.3315 H 0 0 0 0 0 0 0.5232 6.6048 5.5119 H 0 0 0 0 0 0 0.4246 8.7888 6.5387 H 0 0 0 0 0 0 -2.8149 7.4630 9.0877 H 0 0 0 0 0 0 -2.7199 5.2525 8.0390 H 0 0 0 0 0 0 0.7197 10.3090 8.2881 H 0 0 0 0 0 0 -0.4898 11.0133 7.2121 H 0 0 0 0 0 0 -0.3867 12.7262 8.8949 H 0 0 0 0 0 0 -0.0277 11.5432 10.1561 H 0 0 0 0 0 0 -2.6964 12.0163 8.7972 H 0 0 0 0 0 0 -2.3938 11.8979 10.5332 H 0 0 0 0 0 0 -3.2723 9.7504 9.0916 H 0 0 0 0 0 0 -2.0985 9.5145 10.3917 H 0 0 0 0 0 0 6.7536 8.2031 0.6249 O 0 5 0 0 0 0 -0.6942 4.9079 1.0457 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 60 1 0 0 0 20 21 2 0 0 0 20 61 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 36 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 M CHG 2 60 -1 61 -1 M END > ZINC04068618 > 10.0337 > 0.000117503 > 1 $$$$ ZINC04068619 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.2176 2.3790 7.2422 C 0 0 0 0 0 0 2.3956 1.6383 7.4466 C 0 0 0 0 0 0 2.9330 0.8683 6.3963 C 0 0 0 0 0 0 2.3173 0.8113 5.1239 C 0 0 0 0 0 0 1.1292 1.5632 4.9457 C 0 0 0 0 0 0 0.5840 2.3385 5.9873 C 0 0 0 0 0 0 2.9342 -0.0005 4.0214 C 0 0 1 0 0 0 4.0181 0.0407 4.1258 H 0 0 0 0 0 0 2.5041 -1.4696 4.2814 C 0 0 0 0 0 0 1.2932 -1.7805 4.1953 O 0 0 0 0 0 0 2.6191 0.4892 2.6757 N 0 0 0 0 0 0 3.1723 0.1931 1.4780 C 0 0 0 0 0 0 4.1925 -0.7854 1.4236 C 0 0 0 0 0 0 4.7900 -1.1450 0.2066 C 0 0 0 0 0 0 4.3443 -0.5545 -0.9850 C 0 0 0 0 0 0 3.3228 0.4187 -0.9613 C 0 0 0 0 0 0 2.7589 0.8528 0.2731 C 0 0 0 0 0 0 1.7941 2.0170 0.2914 C 0 0 0 0 0 0 2.0774 3.0424 -0.3787 O 0 0 0 0 0 0 2.7023 0.9430 -2.5812 S 0 0 0 0 0 0 3.4851 0.2712 -3.6342 O 0 0 0 0 0 0 1.2353 0.8444 -2.6235 O 0 0 0 0 0 0 3.0701 2.6155 -2.7220 N 0 0 0 0 0 0 4.2543 3.1975 -2.9829 C 0 0 0 0 0 0 4.9579 2.8860 -4.1658 C 0 0 0 0 0 0 6.1622 3.5466 -4.4782 C 0 0 0 0 0 0 6.6825 4.5381 -3.6191 C 0 0 0 0 0 0 5.9792 4.8431 -2.4309 C 0 0 0 0 0 0 4.7724 4.1835 -2.1093 C 0 0 0 0 0 0 4.1169 4.5283 -0.9564 O 0 0 0 0 0 0 7.9548 5.2625 -3.9777 C 0 0 0 0 0 0 8.3916 6.1526 -3.2133 O 0 0 0 0 0 0 0.7997 2.9713 8.0406 H 0 0 0 0 0 0 2.8904 1.6536 8.4048 H 0 0 0 0 0 0 3.8334 0.2935 6.5573 H 0 0 0 0 0 0 0.6231 1.5400 3.9900 H 0 0 0 0 0 0 -0.3219 2.8970 5.8090 H 0 0 0 0 0 0 1.7049 0.9291 2.5808 H 0 0 0 0 0 0 4.5199 -1.2855 2.3237 H 0 0 0 0 0 0 5.5621 -1.8982 0.1907 H 0 0 0 0 0 0 4.7687 -0.8679 -1.9260 H 0 0 0 0 0 0 2.6097 3.0129 -1.8853 H 0 0 0 0 0 0 4.5672 2.1520 -4.8529 H 0 0 0 0 0 0 6.6919 3.3095 -5.3889 H 0 0 0 0 0 0 6.3726 5.6008 -1.7697 H 0 0 0 0 0 0 3.3464 3.9846 -0.7159 H 0 0 0 0 0 0 3.4228 -2.2772 4.5621 O 0 5 0 0 0 0 0.7778 1.9783 1.0199 O 0 5 0 0 0 0 8.5408 4.9614 -5.0445 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 2 0 0 0 9 47 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 M CHG 3 47 -1 48 -1 49 -1 M END > ZINC04068619 > 7_S_11_9_4_8 > 53.7658 > 8.50267e-05 > 1 > 7_S_11_9_4_8 $$$$ ZINC04068625 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 6.5444 2.1914 2.1541 C 0 0 0 0 0 0 5.2736 2.5563 2.9256 C 0 0 0 0 0 0 4.5115 1.3787 3.1228 O 0 0 0 0 0 0 3.4520 1.3928 3.9498 C 0 0 0 0 0 0 3.1438 2.3431 4.6744 O 0 0 0 0 0 0 2.7139 0.0222 3.8762 C 0 0 1 0 0 0 3.4496 -0.7640 4.0408 H 0 0 0 0 0 0 1.7209 0.0073 4.9967 C 0 0 0 0 0 0 0.4253 0.5671 4.8610 C 0 0 0 0 0 0 -0.5020 0.5393 5.9206 C 0 0 0 0 0 0 -0.1515 -0.0546 7.1447 C 0 0 0 0 0 0 1.1266 -0.6172 7.3035 C 0 0 0 0 0 0 2.0485 -0.5851 6.2386 C 0 0 0 0 0 0 -1.0392 -0.0880 8.1678 F 0 0 0 0 0 0 2.0893 -0.2184 2.5795 N 0 0 0 0 0 0 2.7458 -0.3595 1.4095 C 0 0 0 0 0 0 3.7755 -1.3225 1.3358 C 0 0 0 0 0 0 4.5046 -1.5011 0.1507 C 0 0 0 0 0 0 4.1829 -0.7359 -0.9811 C 0 0 0 0 0 0 3.1470 0.2223 -0.9313 C 0 0 0 0 0 0 2.4338 0.4593 0.2790 C 0 0 0 0 0 0 1.4177 1.5769 0.3889 C 0 0 0 0 0 0 1.6248 2.6662 -0.1936 O 0 0 0 0 0 0 2.7666 1.0467 -2.4922 S 0 0 0 0 0 0 3.6487 0.5160 -3.5464 O 0 0 0 0 0 0 1.3146 1.0667 -2.7244 O 0 0 0 0 0 0 3.2582 2.6724 -2.2449 N 0 0 0 0 0 0 4.4887 3.0931 -1.9003 C 0 0 0 0 0 0 5.6091 2.7576 -2.6902 C 0 0 0 0 0 0 6.8993 3.1812 -2.3162 C 0 0 0 0 0 0 7.0902 3.9611 -1.1560 C 0 0 0 0 0 0 5.9628 4.3266 -0.3884 C 0 0 0 0 0 0 4.6712 3.8891 -0.7440 C 0 0 0 0 0 0 3.6177 4.2426 0.0549 O 0 0 0 0 0 0 8.4734 4.3836 -0.7399 C 0 0 0 0 0 0 8.6184 5.0182 0.3291 O 0 0 0 0 0 0 7.1643 3.0740 1.9882 H 0 0 0 0 0 0 7.1434 1.4601 2.6946 H 0 0 0 0 0 0 6.3002 1.7757 1.1760 H 0 0 0 0 0 0 4.6842 3.2869 2.3700 H 0 0 0 0 0 0 5.5367 3.0054 3.8842 H 0 0 0 0 0 0 0.1403 1.0367 3.9277 H 0 0 0 0 0 0 -1.4795 0.9776 5.7893 H 0 0 0 0 0 0 1.3985 -1.0715 8.2435 H 0 0 0 0 0 0 3.0277 -1.0189 6.3754 H 0 0 0 0 0 0 1.3219 0.4487 2.3908 H 0 0 0 0 0 0 4.0150 -1.9281 2.1963 H 0 0 0 0 0 0 5.2993 -2.2299 0.1053 H 0 0 0 0 0 0 4.7295 -0.8888 -1.8995 H 0 0 0 0 0 0 2.5593 3.0005 -1.5657 H 0 0 0 0 0 0 5.4906 2.1705 -3.5874 H 0 0 0 0 0 0 7.7575 2.9093 -2.9134 H 0 0 0 0 0 0 6.1041 4.9298 0.4963 H 0 0 0 0 0 0 2.8248 3.6809 -0.0196 H 0 0 0 0 0 0 0.4564 1.4366 1.1797 O 0 5 0 0 0 0 9.4427 4.0726 -1.4697 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 35 36 2 0 0 0 35 56 1 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC04068625 > 6_R_15_4_8_7 > -33.4119 > 7.28443e-05 > 1 > 6_R_15_4_8_7 $$$$ ZINC04068627 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.5801 5.9856 6.9378 C 0 0 0 0 0 0 -3.4045 6.4348 5.4770 C 0 0 1 0 0 0 -2.2820 7.4820 5.2489 C 0 0 0 0 0 0 -2.0343 7.4002 3.7237 C 0 0 0 0 0 0 -3.0851 6.3566 3.2700 C 0 0 1 0 0 0 -2.8656 5.9374 2.2886 H 0 0 0 0 0 0 -3.0849 5.3266 4.4328 C 0 0 1 0 0 0 -1.7136 4.6245 4.6608 C 0 0 0 0 0 0 -4.1827 4.2092 4.3120 C 0 0 0 0 0 0 -4.1043 3.4358 3.0789 N 0 0 0 0 0 0 -3.2019 2.4684 2.8150 C 0 0 0 0 0 0 -3.0449 1.4314 3.7597 C 0 0 0 0 0 0 -2.0761 0.4338 3.5749 C 0 0 0 0 0 0 -1.2602 0.4652 2.4335 C 0 0 0 0 0 0 -1.4097 1.4873 1.4711 C 0 0 0 0 0 0 -2.3797 2.5152 1.6454 C 0 0 0 0 0 0 -2.4913 3.6612 0.6634 C 0 0 0 0 0 0 -3.6227 4.1405 0.4231 O 0 0 0 0 0 0 -0.3067 1.3930 0.0465 S 0 0 0 0 0 0 -1.0516 1.5949 -1.2053 O 0 0 0 0 0 0 0.5576 0.2070 0.1797 O 0 0 0 0 0 0 0.7275 2.7508 0.2459 N 0 0 0 0 0 0 1.5025 3.0070 1.3166 C 0 0 0 0 0 0 2.4959 2.0853 1.7097 C 0 0 0 0 0 0 3.3024 2.3397 2.8360 C 0 0 0 0 0 0 3.1372 3.5242 3.5851 C 0 0 0 0 0 0 2.1534 4.4535 3.1806 C 0 0 0 0 0 0 1.3388 4.2042 2.0569 C 0 0 0 0 0 0 0.3999 5.1386 1.7121 O 0 0 0 0 0 0 3.9980 3.7886 4.7918 C 0 0 0 0 0 0 3.8290 4.8450 5.4415 O 0 0 0 0 0 0 -4.4850 7.0186 3.3469 C 0 0 0 0 0 0 -4.6553 7.0708 4.8566 C 0 0 0 0 0 0 -5.6142 7.5486 5.4653 O 0 0 0 0 0 0 -2.6811 5.4902 7.3044 H 0 0 0 0 0 0 -3.7806 6.8384 7.5864 H 0 0 0 0 0 0 -4.4117 5.2884 7.0397 H 0 0 0 0 0 0 -2.5865 8.4851 5.5522 H 0 0 0 0 0 0 -1.3780 7.2472 5.8110 H 0 0 0 0 0 0 -1.0222 7.0553 3.5016 H 0 0 0 0 0 0 -2.1622 8.3603 3.2231 H 0 0 0 0 0 0 -1.3639 4.1453 3.7481 H 0 0 0 0 0 0 -0.9017 5.2805 4.9654 H 0 0 0 0 0 0 -1.7866 3.8521 5.4254 H 0 0 0 0 0 0 -5.1961 4.6056 4.3523 H 0 0 0 0 0 0 -4.1144 3.5410 5.1701 H 0 0 0 0 0 0 -4.1981 3.9952 2.2161 H 0 0 0 0 0 0 -3.6653 1.4040 4.6422 H 0 0 0 0 0 0 -1.9523 -0.3465 4.3100 H 0 0 0 0 0 0 -0.5081 -0.2969 2.2956 H 0 0 0 0 0 0 0.0810 3.5307 0.0657 H 0 0 0 0 0 0 2.6488 1.1760 1.1495 H 0 0 0 0 0 0 4.0582 1.6291 3.1372 H 0 0 0 0 0 0 2.0267 5.3629 3.7493 H 0 0 0 0 0 0 -0.3105 4.8254 1.1234 H 0 0 0 0 0 0 -5.2546 6.3939 2.8941 H 0 0 0 0 0 0 -4.5112 8.0091 2.8950 H 0 0 0 0 0 0 -1.4506 4.2075 0.2280 O 0 5 0 0 0 0 4.8609 2.9388 5.1128 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 1 0 0 0 2 33 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 58 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC04068627 > 2_R_33_7_3_1 > 5_R_7_32_4_6 > 7_S_9_2_5_8 > 11.2069 > 0.000119536 > 1 > 2_R_33_7_3_1 > 5_R_7_32_4_6 > 7_S_9_2_5_8 $$$$ ZINC04068633 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.7806 -0.6534 -0.2683 C 0 0 0 0 0 0 -1.4281 0.5965 -0.8017 C 0 0 0 0 0 0 -0.0788 1.0002 -0.8509 C 0 0 0 0 0 0 0.9548 0.1430 -0.3640 C 0 0 0 0 0 0 0.5792 -1.1190 0.1749 C 0 0 0 0 0 0 -0.7777 -1.5062 0.2222 C 0 0 0 0 0 0 1.7709 -2.2961 0.8411 S 0 0 0 0 0 0 1.0545 -3.4827 1.3399 O 0 0 0 0 0 0 2.8988 -2.4725 -0.0856 O 0 0 0 0 0 0 2.3821 -1.4987 2.2338 N 0 0 0 0 0 0 1.6579 -1.1249 3.3045 C 0 0 0 0 0 0 1.0890 -2.1119 4.1357 C 0 0 0 0 0 0 0.3201 -1.7456 5.2572 C 0 0 0 0 0 0 0.1094 -0.3856 5.5693 C 0 0 0 0 0 0 0.6842 0.6015 4.7385 C 0 0 0 0 0 0 1.4544 0.2441 3.6128 C 0 0 0 0 0 0 1.9756 1.2450 2.8367 O 0 0 0 0 0 0 -0.7150 0.0020 6.7677 C 0 0 0 0 0 0 -0.8873 1.2157 7.0198 O 0 0 0 0 0 0 2.3938 0.6002 -0.3684 C 0 0 0 0 0 0 2.7947 1.2717 -1.3436 O 0 0 0 0 0 0 0.1772 2.2475 -1.2892 N 0 0 0 0 0 0 0.3812 3.2706 -0.2694 C 0 0 1 0 0 0 0.7329 2.7975 0.6492 H 0 0 0 0 0 0 1.3728 4.3678 -0.6918 C 0 0 0 0 0 0 1.4903 4.6476 -1.8890 O 0 0 0 0 0 0 2.1324 5.0900 0.3772 C 0 0 0 0 0 0 3.1407 6.0027 -0.0074 C 0 0 0 0 0 0 3.8845 6.7068 0.9596 C 0 0 0 0 0 0 3.6365 6.5182 2.3380 C 0 0 0 0 0 0 2.6270 5.6082 2.7253 C 0 0 0 0 0 0 1.8804 4.9038 1.7590 C 0 0 0 0 0 0 4.4137 7.2641 3.3493 N 0 3 0 0 0 0 4.1281 7.1182 4.5335 O 0 0 0 0 0 0 5.3026 8.0172 2.9590 O 0 5 0 0 0 0 -1.4050 4.0864 0.0815 Br 0 0 0 0 0 0 -2.8177 -0.9481 -0.2169 H 0 0 0 0 0 0 -2.2002 1.2662 -1.1527 H 0 0 0 0 0 0 -1.0487 -2.4602 0.6492 H 0 0 0 0 0 0 2.8946 -0.7087 1.8168 H 0 0 0 0 0 0 1.2388 -3.1579 3.9151 H 0 0 0 0 0 0 -0.1168 -2.5039 5.8906 H 0 0 0 0 0 0 0.5230 1.6425 4.9771 H 0 0 0 0 0 0 2.4708 0.9496 2.0526 H 0 0 0 0 0 0 1.1087 2.1875 -1.7270 H 0 0 0 0 0 0 3.3551 6.1559 -1.0563 H 0 0 0 0 0 0 4.6539 7.3923 0.6367 H 0 0 0 0 0 0 2.4214 5.4379 3.7730 H 0 0 0 0 0 0 1.1217 4.2207 2.1138 H 0 0 0 0 0 0 -1.2061 -0.9050 7.4785 O 0 5 0 0 0 0 3.0778 0.4772 0.6732 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 M CHG 4 33 1 35 -1 50 -1 51 -1 M END > ZINC04068633 > 23_R_36_22_25_24 > -2.9002 > 0.00011155 > 1 > 23_R_36_22_25_24 $$$$ ZINC04068639 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.6988 1.0667 0.0527 C 0 0 0 0 0 0 3.5455 1.8809 1.0236 C 0 0 0 0 0 0 4.5436 2.4720 0.6021 O 0 0 0 0 0 0 3.1021 1.9212 2.4391 C 0 0 0 0 0 0 3.4240 3.0358 3.2415 C 0 0 0 0 0 0 2.9220 3.1340 4.5534 C 0 0 0 0 0 0 2.1126 2.1117 5.0909 C 0 0 0 0 0 0 1.8659 0.9577 4.3165 C 0 0 0 0 0 0 2.3527 0.8643 3.0005 C 0 0 0 0 0 0 1.4712 2.3116 6.4325 C 0 0 2 0 0 0 2.2186 2.5333 7.1914 H 0 0 0 0 0 0 0.2350 1.5589 6.8774 C 0 0 0 0 0 0 0.1362 3.0258 6.5243 C 0 0 2 0 0 0 -0.0160 3.7379 7.3326 H 0 0 0 0 0 0 -0.5237 3.4393 5.2930 N 0 0 0 0 0 0 -1.6814 2.9631 4.7869 C 0 0 0 0 0 0 -2.7027 2.5990 5.6925 C 0 0 0 0 0 0 -3.9250 2.0869 5.2315 C 0 0 0 0 0 0 -4.1471 1.9654 3.8511 C 0 0 0 0 0 0 -3.1458 2.3367 2.9282 C 0 0 0 0 0 0 -1.8783 2.8044 3.3782 C 0 0 0 0 0 0 -0.7634 3.0780 2.3934 C 0 0 0 0 0 0 -0.0028 4.0501 2.5957 O 0 0 0 0 0 0 -3.6107 2.2523 1.1846 S 0 0 0 0 0 0 -3.2122 3.4822 0.4839 O 0 0 0 0 0 0 -5.0074 1.7947 1.0805 O 0 0 0 0 0 0 -2.6506 0.9825 0.5424 N 0 0 0 0 0 0 -2.6758 -0.3126 0.9065 C 0 0 0 0 0 0 -3.8705 -1.0581 0.8174 C 0 0 0 0 0 0 -3.8944 -2.4166 1.1887 C 0 0 0 0 0 0 -2.7229 -3.0574 1.6454 C 0 0 0 0 0 0 -1.5250 -2.3125 1.7208 C 0 0 0 0 0 0 -1.4949 -0.9503 1.3571 C 0 0 0 0 0 0 -0.3099 -0.2719 1.4470 O 0 0 0 0 0 0 -2.7540 -4.5101 2.0401 C 0 0 0 0 0 0 -1.7001 -5.0562 2.4372 O 0 0 0 0 0 0 1.6432 1.2974 0.2037 H 0 0 0 0 0 0 2.9585 1.3106 -0.9761 H 0 0 0 0 0 0 2.8484 -0.0000 0.2122 H 0 0 0 0 0 0 3.9939 3.8523 2.8232 H 0 0 0 0 0 0 3.1080 4.0301 5.1253 H 0 0 0 0 0 0 1.2473 0.1571 4.6924 H 0 0 0 0 0 0 2.0965 -0.0077 2.4166 H 0 0 0 0 0 0 0.1541 1.3044 7.9313 H 0 0 0 0 0 0 -0.2328 0.8521 6.1954 H 0 0 0 0 0 0 0.0959 3.7164 4.5150 H 0 0 0 0 0 0 -2.5466 2.7071 6.7550 H 0 0 0 0 0 0 -4.6941 1.8007 5.9323 H 0 0 0 0 0 0 -5.0959 1.5941 3.4939 H 0 0 0 0 0 0 -1.7022 1.3744 0.6191 H 0 0 0 0 0 0 -4.7767 -0.5974 0.4565 H 0 0 0 0 0 0 -4.8114 -2.9839 1.1222 H 0 0 0 0 0 0 -0.6259 -2.8012 2.0661 H 0 0 0 0 0 0 -0.3811 0.7005 1.4548 H 0 0 0 0 0 0 -0.5583 2.2675 1.4569 O 0 5 0 0 0 0 -3.8385 -5.1321 1.9598 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 35 36 2 0 0 0 35 56 1 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC04068639 > 10_S_13_7_12_11 > 13_S_15_10_12_14 > -17.7449 > 0.000125204 > 1 > 10_S_13_7_12_11 > 13_S_15_10_12_14 $$$$ ZINC04068650 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 4.8399 -0.9996 0.0521 C 0 0 0 0 0 0 3.8471 -0.0404 -0.2035 C 0 0 0 0 0 0 3.2170 0.6379 0.8600 C 0 0 0 0 0 0 3.5626 0.3496 2.2149 C 0 0 0 0 0 0 4.5984 -0.5963 2.4524 C 0 0 0 0 0 0 5.2186 -1.2700 1.3777 C 0 0 0 0 0 0 5.2112 -0.9888 4.1029 S 0 0 0 0 0 0 6.3137 -1.9598 3.9918 O 0 0 0 0 0 0 5.4125 0.2375 4.8893 O 0 0 0 0 0 0 3.9091 -1.8411 4.8231 N 0 0 0 0 0 0 3.4116 -3.0108 4.3847 C 0 0 0 0 0 0 4.1991 -4.1771 4.4729 C 0 0 0 0 0 0 3.7084 -5.4080 3.9971 C 0 0 0 0 0 0 2.4200 -5.4950 3.4280 C 0 0 0 0 0 0 1.6283 -4.3269 3.3515 C 0 0 0 0 0 0 2.1130 -3.0893 3.8243 C 0 0 0 0 0 0 1.3119 -1.9845 3.7113 O 0 0 0 0 0 0 1.9058 -6.8118 2.9095 C 0 0 0 0 0 0 0.7670 -6.8606 2.3930 O 0 0 0 0 0 0 2.7985 0.9780 3.3579 C 0 0 0 0 0 0 2.4179 0.2512 4.3057 O 0 0 0 0 0 0 2.2618 1.5372 0.5573 N 0 0 0 0 0 0 0.9696 1.1434 0.0356 C 0 0 1 0 0 0 1.0893 0.5794 -0.8907 H 0 0 0 0 0 0 0.1440 0.3267 1.0134 C 0 0 0 0 0 0 -1.0309 0.8954 1.3042 C 0 0 0 0 0 0 -1.1864 2.1822 0.5879 C 0 0 2 0 0 0 0.1003 2.3728 -0.1928 C 0 0 1 0 0 0 -0.2541 3.3228 0.9340 C 0 0 0 0 0 0 -0.3115 2.6774 -1.5761 C 0 0 0 0 0 0 -1.6433 2.7012 -1.6913 C 0 0 0 0 0 0 -2.3492 2.3936 -0.3897 C 0 0 1 0 0 0 -2.9829 3.2189 -0.0630 H 0 0 0 0 0 0 -3.4887 0.7815 -0.6639 Br 0 0 0 0 0 0 0.6141 2.8849 -2.6383 C 0 0 0 0 0 0 1.2971 3.0794 -3.5536 N 0 0 0 0 0 0 -2.0037 0.3989 2.2205 C 0 0 0 0 0 0 -2.8618 0.0640 2.9243 N 0 0 0 0 0 0 5.3125 -1.5234 -0.7648 H 0 0 0 0 0 0 3.5650 0.1760 -1.2233 H 0 0 0 0 0 0 5.9873 -2.0019 1.5761 H 0 0 0 0 0 0 3.1865 -1.1095 4.8830 H 0 0 0 0 0 0 5.1891 -4.1305 4.9007 H 0 0 0 0 0 0 4.3167 -6.2985 4.0597 H 0 0 0 0 0 0 0.6411 -4.3921 2.9180 H 0 0 0 0 0 0 1.7027 -1.1425 4.0011 H 0 0 0 0 0 0 2.1413 2.0776 1.4317 H 0 0 0 0 0 0 0.4974 -0.6051 1.4358 H 0 0 0 0 0 0 0.3204 3.2462 1.8573 H 0 0 0 0 0 0 -0.5559 4.3334 0.6695 H 0 0 0 0 0 0 -2.1813 2.8878 -2.6085 H 0 0 0 0 0 0 2.6385 -7.8235 3.0062 O 0 5 0 0 0 0 2.4206 2.1671 3.2458 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 41 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 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 37 1 0 0 0 27 29 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 35 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 35 36 3 0 0 0 37 38 3 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC04068650 > 23_S_22_28_25_24 > 28_S_23_27_30_29 > 32_R_34_27_31_33 > 8.29315 > 0.000142438 > 1 > 23_S_22_28_25_24 > 27_R_32_26_28_29 > 28_S_23_27_30_29 > 32_R_34_27_31_33 $$$$ ZINC04068654 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 5.8037 -2.1265 -0.0541 C 0 0 0 0 0 0 5.3573 -1.6465 1.1860 C 0 0 0 0 0 0 4.2946 -0.7184 1.2724 C 0 0 0 0 0 0 3.6654 -0.2461 0.0741 C 0 0 0 0 0 0 4.0900 -0.7926 -1.1709 C 0 0 0 0 0 0 5.1630 -1.7073 -1.2295 C 0 0 0 0 0 0 3.2355 -0.4814 -2.7372 S 0 0 0 0 0 0 3.9230 -1.2193 -3.8123 O 0 0 0 0 0 0 1.7852 -0.6646 -2.5740 O 0 0 0 0 0 0 3.4706 1.1846 -3.0887 N 0 0 0 0 0 0 4.5732 1.7961 -3.5573 C 0 0 0 0 0 0 5.1369 1.4017 -4.7892 C 0 0 0 0 0 0 6.2476 2.0857 -5.3208 C 0 0 0 0 0 0 6.8118 3.1830 -4.6358 C 0 0 0 0 0 0 6.2506 3.5708 -3.3972 C 0 0 0 0 0 0 5.1380 2.8891 -2.8566 C 0 0 0 0 0 0 4.6171 3.3172 -1.6637 O 0 0 0 0 0 0 7.9791 3.9296 -5.2291 C 0 0 0 0 0 0 8.4535 4.9141 -4.6183 O 0 0 0 0 0 0 2.6228 0.8468 0.0976 C 0 0 0 0 0 0 2.7532 1.8172 -0.6908 O 0 0 0 0 0 0 3.9228 -0.2924 2.4997 N 0 0 0 0 0 0 4.7376 -0.1758 3.7133 C 0 0 1 0 0 0 5.7864 -0.1851 3.4262 H 0 0 0 0 0 0 4.4477 1.1508 4.4641 C 0 0 0 0 0 0 5.0908 2.4593 3.9183 C 0 0 0 0 0 0 6.6417 2.3913 3.9409 C 0 0 0 0 0 0 7.2510 3.7290 3.4635 C 0 0 0 0 0 0 6.7840 4.0230 2.0215 C 0 0 0 0 0 0 5.2452 4.1258 1.9968 C 0 0 0 0 0 0 4.6380 2.7895 2.4711 C 0 0 0 0 0 0 4.7838 5.2658 2.9253 C 0 0 0 0 0 0 5.2576 4.9676 4.3626 C 0 0 0 0 0 0 6.7969 4.8701 4.3968 C 0 0 0 0 0 0 4.6469 3.6313 4.8352 C 0 0 0 0 0 0 4.5581 -1.3922 4.6478 C 0 0 0 0 0 0 3.5513 -1.4228 5.3927 O 0 0 0 0 0 0 6.6173 -2.8336 -0.0933 H 0 0 0 0 0 0 5.8340 -2.0074 2.0868 H 0 0 0 0 0 0 5.4797 -2.1064 -2.1805 H 0 0 0 0 0 0 3.0942 1.6455 -2.2424 H 0 0 0 0 0 0 4.7073 0.5836 -5.3458 H 0 0 0 0 0 0 6.6692 1.7844 -6.2682 H 0 0 0 0 0 0 6.6784 4.4094 -2.8680 H 0 0 0 0 0 0 3.9141 2.7678 -1.2743 H 0 0 0 0 0 0 3.0004 0.1395 2.5335 H 0 0 0 0 0 0 3.3659 1.2711 4.5353 H 0 0 0 0 0 0 4.7801 1.0289 5.4963 H 0 0 0 0 0 0 6.9942 2.1479 4.9433 H 0 0 0 0 0 0 6.9950 1.5905 3.2913 H 0 0 0 0 0 0 8.3382 3.6533 3.4800 H 0 0 0 0 0 0 7.1118 3.2312 1.3456 H 0 0 0 0 0 0 7.2304 4.9458 1.6507 H 0 0 0 0 0 0 4.9108 4.3231 0.9769 H 0 0 0 0 0 0 4.9579 2.0072 1.7843 H 0 0 0 0 0 0 3.5491 2.8182 2.4038 H 0 0 0 0 0 0 5.1826 6.2188 2.5774 H 0 0 0 0 0 0 3.6969 5.3516 2.8920 H 0 0 0 0 0 0 4.9281 5.7684 5.0243 H 0 0 0 0 0 0 7.1415 4.6831 5.4141 H 0 0 0 0 0 0 7.2433 5.8139 4.0827 H 0 0 0 0 0 0 3.5584 3.7037 4.8383 H 0 0 0 0 0 0 4.9409 3.4322 5.8661 H 0 0 0 0 0 0 8.4399 3.5511 -6.3321 O 0 5 0 0 0 0 1.6934 0.8080 0.9328 O 0 5 0 0 0 0 5.4656 -2.2561 4.6405 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 22 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 40 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 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 64 1 0 0 0 20 21 2 0 0 0 20 65 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 1 0 0 0 26 35 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 34 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 37 2 0 0 0 36 66 1 0 0 0 M CHG 3 64 -1 65 -1 66 -1 M END > ZINC04068654 > 23_S_22_36_25_24 > 58.9853 > 7.71965e-05 > 1 > 23_S_22_36_25_24 $$$$ ZINC04068656 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 3.2278 2.9980 3.7421 C 0 0 0 0 0 0 2.3906 4.0190 4.2175 C 0 0 0 0 0 0 1.3279 4.5177 3.4289 C 0 0 0 0 0 0 1.1152 3.9969 2.1112 C 0 0 0 0 0 0 1.9173 2.9002 1.6837 C 0 0 0 0 0 0 2.9782 2.4275 2.4850 C 0 0 0 0 0 0 1.5659 1.9342 0.1937 S 0 0 0 0 0 0 0.1319 1.6160 0.1193 O 0 0 0 0 0 0 2.5407 0.8330 0.0973 O 0 0 0 0 0 0 1.9006 2.9730 -1.1304 N 0 0 0 0 0 0 3.1026 3.3770 -1.5765 C 0 0 0 0 0 0 4.0448 2.4305 -2.0309 C 0 0 0 0 0 0 5.2874 2.8483 -2.5453 C 0 0 0 0 0 0 5.6085 4.2203 -2.6228 C 0 0 0 0 0 0 4.6630 5.1664 -2.1644 C 0 0 0 0 0 0 3.4159 4.7555 -1.6448 C 0 0 0 0 0 0 2.5273 5.7094 -1.2228 O 0 0 0 0 0 0 6.9319 4.6586 -3.1946 C 0 0 0 0 0 0 7.1933 5.8804 -3.2693 O 0 0 0 0 0 0 0.0984 4.6036 1.1718 C 0 0 0 0 0 0 -1.0033 4.9900 1.6215 O 0 0 0 0 0 0 0.5326 5.4758 3.9560 N 0 0 0 0 0 0 0.3973 5.8656 5.3560 C 0 0 0 0 0 0 -0.8663 6.7134 5.6474 C 0 0 0 0 0 0 -0.7678 8.0533 4.8684 C 0 0 0 0 0 0 -1.8100 9.1219 5.2577 C 0 0 0 0 0 0 -2.0510 9.2313 6.7788 C 0 0 0 0 0 0 -2.1296 7.8754 7.5338 C 0 0 0 0 0 0 -0.8906 7.0288 7.1590 C 0 0 0 0 0 0 -3.4085 7.0539 7.2125 C 0 0 0 0 0 0 -3.4682 6.4652 5.7868 C 0 0 0 0 0 0 -2.1284 5.8750 5.3014 C 0 0 0 0 0 0 -2.1455 8.1854 9.0578 C 0 0 0 0 0 0 -1.2345 7.7241 9.7826 O 0 0 0 0 0 0 4.0389 2.6344 4.3535 H 0 0 0 0 0 0 2.5801 4.4251 5.1993 H 0 0 0 0 0 0 3.5887 1.6070 2.1399 H 0 0 0 0 0 0 1.2608 3.7646 -0.9535 H 0 0 0 0 0 0 3.8139 1.3771 -2.0011 H 0 0 0 0 0 0 6.0037 2.1201 -2.8963 H 0 0 0 0 0 0 4.9042 6.2176 -2.2220 H 0 0 0 0 0 0 1.7215 5.3898 -0.7819 H 0 0 0 0 0 0 -0.2742 5.6588 3.3447 H 0 0 0 0 0 0 0.3767 4.9638 5.9693 H 0 0 0 0 0 0 1.2897 6.4200 5.6490 H 0 0 0 0 0 0 0.2219 8.4762 5.0430 H 0 0 0 0 0 0 -0.8205 7.8684 3.7944 H 0 0 0 0 0 0 -2.7458 8.9386 4.7394 H 0 0 0 0 0 0 -1.4829 10.0899 4.8790 H 0 0 0 0 0 0 -2.9522 9.8154 6.9687 H 0 0 0 0 0 0 -1.2332 9.8111 7.2094 H 0 0 0 0 0 0 -0.8907 6.1031 7.7365 H 0 0 0 0 0 0 0.0176 7.5597 7.4484 H 0 0 0 0 0 0 -4.2958 7.6595 7.4000 H 0 0 0 0 0 0 -3.4661 6.2266 7.9216 H 0 0 0 0 0 0 -3.8250 7.2115 5.0842 H 0 0 0 0 0 0 -4.2296 5.6865 5.7547 H 0 0 0 0 0 0 -2.1816 5.6954 4.2261 H 0 0 0 0 0 0 -2.0167 4.8895 5.7542 H 0 0 0 0 0 0 7.7374 3.7828 -3.5895 O 0 5 0 0 0 0 0.4232 4.7929 -0.0266 O 0 5 0 0 0 0 -3.0899 8.8893 9.4854 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 22 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 37 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 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 60 1 0 0 0 20 21 2 0 0 0 20 61 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 1 0 0 0 24 32 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 33 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 M CHG 3 60 -1 61 -1 62 -1 M END > ZINC04068656 > 44.0895 > 9.54e-05 > 1 $$$$ ZINC04068657 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.1627 10.9570 -1.0379 C 0 0 0 0 0 0 0.4868 9.7407 -0.4156 C 0 0 0 0 0 0 0.4694 8.5356 -1.1474 C 0 0 0 0 0 0 0.1020 8.5276 -2.5275 C 0 0 0 0 0 0 -0.1854 9.7741 -3.1499 C 0 0 0 0 0 0 -0.1646 10.9726 -2.4041 C 0 0 0 0 0 0 -0.5669 9.9287 -4.9058 S 0 0 0 0 0 0 -0.7496 11.3521 -5.2382 O 0 0 0 0 0 0 0.3568 9.1154 -5.7106 O 0 0 0 0 0 0 -2.1187 9.2111 -5.0456 N 0 0 0 0 0 0 -3.2359 9.6440 -4.4345 C 0 0 0 0 0 0 -3.7816 10.8966 -4.7836 C 0 0 0 0 0 0 -4.9387 11.3758 -4.1399 C 0 0 0 0 0 0 -5.5730 10.6089 -3.1394 C 0 0 0 0 0 0 -5.0313 9.3489 -2.8003 C 0 0 0 0 0 0 -3.8712 8.8629 -3.4383 C 0 0 0 0 0 0 -3.3773 7.6428 -3.0616 O 0 0 0 0 0 0 -6.8034 11.1310 -2.4466 C 0 0 0 0 0 0 -7.3401 10.4371 -1.5541 O 0 0 0 0 0 0 -0.0529 7.2250 -3.2770 C 0 0 0 0 0 0 -1.0713 7.0447 -3.9834 O 0 0 0 0 0 0 0.7763 7.3988 -0.4959 N 0 0 0 0 0 0 -0.1330 6.8151 0.4727 C 0 0 0 0 0 0 0.1158 5.3281 0.6635 C 0 0 0 0 0 0 -0.4175 4.3232 -0.1907 C 0 0 0 0 0 0 -0.1204 3.0137 0.0007 N 0 0 0 0 0 0 0.7058 2.6995 1.0263 C 0 0 0 0 0 0 1.2367 3.7084 1.8800 C 0 0 0 0 0 0 0.9340 5.0158 1.6958 N 0 0 0 0 0 0 2.1252 3.3924 2.9957 C 0 0 0 0 0 0 2.8289 3.1382 3.8815 N 0 0 0 0 0 0 1.0154 1.2839 1.2117 C 0 0 0 0 0 0 1.2636 0.1616 1.3639 N 0 0 0 0 0 0 -1.3335 4.6158 -1.3730 C 0 0 0 0 0 0 -2.9995 3.5393 -1.1411 Br 0 0 0 0 0 0 0.1686 11.8758 -0.4714 H 0 0 0 0 0 0 0.7498 9.7317 0.6319 H 0 0 0 0 0 0 -0.4070 11.9081 -2.8862 H 0 0 0 0 0 0 -1.9195 8.2245 -4.8353 H 0 0 0 0 0 0 -3.3113 11.4999 -5.5452 H 0 0 0 0 0 0 -5.3511 12.3386 -4.4047 H 0 0 0 0 0 0 -5.5167 8.7597 -2.0360 H 0 0 0 0 0 0 -2.5328 7.3873 -3.4688 H 0 0 0 0 0 0 0.9872 6.7112 -1.2370 H 0 0 0 0 0 0 -1.1687 6.9917 0.1800 H 0 0 0 0 0 0 0.0005 7.3247 1.4275 H 0 0 0 0 0 0 -1.6186 5.6618 -1.4709 H 0 0 0 0 0 0 -0.8561 4.3333 -2.3132 H 0 0 0 0 0 0 -7.2523 12.2513 -2.7821 O 0 5 0 0 0 0 0.7198 6.2780 -3.0049 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 22 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 38 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 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 34 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 3 0 0 0 32 33 3 0 0 0 34 35 1 0 0 0 34 47 1 0 0 0 34 48 1 0 0 0 M CHG 2 49 -1 50 -1 M END > ZINC04068657 > -3.95315 > 4.06161e-05 > 1 $$$$ ZINC04068658 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.6675 2.5652 1.2474 C 0 0 0 0 0 0 -0.7388 1.5446 1.4884 C 0 0 0 0 0 0 0.6481 1.8071 1.4704 C 0 0 0 0 0 0 1.1385 3.1307 1.2250 C 0 0 0 0 0 0 0.1745 4.1530 0.9728 C 0 0 0 0 0 0 -1.2080 3.8629 0.9841 C 0 0 0 0 0 0 0.5874 5.8693 0.5917 S 0 0 0 0 0 0 -0.6515 6.6231 0.3285 O 0 0 0 0 0 0 1.5557 6.4060 1.5596 O 0 0 0 0 0 0 1.3817 5.7685 -0.9268 N 0 0 0 0 0 0 0.9837 5.0282 -1.9784 C 0 0 0 0 0 0 -0.3468 5.0721 -2.4490 C 0 0 0 0 0 0 -0.7595 4.2192 -3.4935 C 0 0 0 0 0 0 0.1541 3.3250 -4.0925 C 0 0 0 0 0 0 1.4978 3.3356 -3.6652 C 0 0 0 0 0 0 1.9108 4.1649 -2.6064 C 0 0 0 0 0 0 3.2060 4.0945 -2.1746 O 0 0 0 0 0 0 -0.2993 2.3526 -5.1456 C 0 0 0 0 0 0 0.4744 1.4249 -5.4829 O 0 0 0 0 0 0 2.6289 3.4141 1.1912 C 0 0 0 0 0 0 3.1083 4.2174 0.3580 O 0 0 0 0 0 0 1.4727 0.7520 1.6377 N 0 0 0 0 0 0 1.4316 -0.4132 0.7642 C 0 0 0 0 0 0 2.5640 -0.4013 -0.2826 C 0 0 2 0 0 0 3.5101 -0.4139 0.2619 H 0 0 0 0 0 0 2.5881 0.8136 -1.2379 C 0 0 0 0 0 0 2.7237 0.1678 -2.6295 C 0 0 1 0 0 0 3.1538 0.8325 -3.3776 H 0 0 0 0 0 0 3.5566 -1.0726 -2.3226 C 0 0 0 0 0 0 2.5720 -1.5902 -1.2758 C 0 0 2 0 0 0 2.8526 -2.5370 -0.8146 H 0 0 0 0 0 0 1.2597 -1.6609 -2.0955 C 0 0 1 0 0 0 0.3560 -1.6615 -1.4882 H 0 0 0 0 0 0 1.3558 -0.4230 -3.0231 C 0 0 2 0 0 0 0.5431 0.2842 -2.8433 H 0 0 0 0 0 0 1.3365 -0.8047 -4.3956 O 0 0 0 0 0 0 1.2495 -2.7903 -2.9384 O 0 0 0 0 0 0 -2.7250 2.3500 1.2479 H 0 0 0 0 0 0 -1.0953 0.5432 1.6778 H 0 0 0 0 0 0 -1.9250 4.6432 0.7798 H 0 0 0 0 0 0 2.3180 5.4559 -0.6537 H 0 0 0 0 0 0 -1.0657 5.7375 -1.9971 H 0 0 0 0 0 0 -1.7857 4.2243 -3.8312 H 0 0 0 0 0 0 2.2047 2.6738 -4.1397 H 0 0 0 0 0 0 3.2687 4.1149 -1.2000 H 0 0 0 0 0 0 2.4191 1.1432 1.7777 H 0 0 0 0 0 0 1.5108 -1.3089 1.3806 H 0 0 0 0 0 0 0.4618 -0.4592 0.2722 H 0 0 0 0 0 0 1.6943 1.4342 -1.1693 H 0 0 0 0 0 0 3.4416 1.4563 -1.0163 H 0 0 0 0 0 0 3.6723 -1.7335 -3.1831 H 0 0 0 0 0 0 4.5427 -0.8380 -1.9196 H 0 0 0 0 0 0 1.0439 -0.0093 -4.8872 H 0 0 0 0 0 0 1.2959 -2.3392 -3.7921 H 0 0 0 0 0 0 -1.4501 2.4698 -5.6208 O 0 5 0 0 0 0 3.3838 2.7409 1.9287 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 22 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 40 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 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 37 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 53 1 0 0 0 37 54 1 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC04068658 > 24_R_23_30_26_25 > 27_S_34_29_26_28 > 30_S_32_24_29_31 > 32_S_37_34_30_33 > 34_R_36_32_27_35 > -8.28959 > 9.02644e-05 > 1 > 24_R_23_30_26_25 > 27_S_34_29_26_28 > 30_S_32_24_29_31 > 32_S_37_34_30_33 > 34_R_36_32_27_35 $$$$ ZINC04068679 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.4341 1.0870 2.9818 C 0 0 0 0 0 0 1.5870 1.6748 3.9343 C 0 0 0 0 0 0 0.5451 2.5358 3.5346 C 0 0 0 0 0 0 0.3350 2.8306 2.1528 C 0 0 0 0 0 0 1.1951 2.2154 1.2004 C 0 0 0 0 0 0 2.2368 1.3585 1.6180 C 0 0 0 0 0 0 1.0335 2.4633 -0.5791 S 0 0 0 0 0 0 -0.3680 2.3206 -1.0004 O 0 0 0 0 0 0 2.0741 1.6842 -1.2727 O 0 0 0 0 0 0 1.4601 4.1121 -0.7983 N 0 0 0 0 0 0 2.6538 4.6612 -0.5085 C 0 0 0 0 0 0 3.8017 4.2546 -1.2203 C 0 0 0 0 0 0 5.0614 4.8109 -0.9245 C 0 0 0 0 0 0 5.1952 5.7881 0.0848 C 0 0 0 0 0 0 4.0427 6.2013 0.7892 C 0 0 0 0 0 0 2.7780 5.6474 0.5015 C 0 0 0 0 0 0 1.6983 6.0791 1.2244 O 0 0 0 0 0 0 6.5443 6.3763 0.4022 C 0 0 0 0 0 0 6.6362 7.2356 1.3077 O 0 0 0 0 0 0 -0.7306 3.8104 1.7234 C 0 0 0 0 0 0 -1.8343 3.7880 2.3117 O 0 0 0 0 0 0 -0.1758 3.1130 4.5130 N 0 0 0 0 0 0 0.2861 4.4078 5.0002 C 0 0 0 0 0 0 -0.6878 5.1160 5.9558 C 0 0 0 0 0 0 -1.6323 4.4935 6.4501 O 0 0 0 0 0 0 -0.4034 6.5428 6.2970 C 0 0 0 0 0 0 0.6737 7.2652 5.7037 C 0 0 0 0 0 0 0.9210 8.6153 6.0431 C 0 0 0 0 0 0 0.0735 9.2222 6.9815 C 0 0 0 0 0 0 -0.9724 8.5347 7.5597 C 0 0 0 0 0 0 -1.2405 7.1948 7.2398 C 0 0 0 0 0 0 -1.6300 9.3499 8.4236 O 0 0 0 0 0 0 -0.9706 10.5875 8.3573 C 0 0 0 0 0 0 0.1063 10.4909 7.4629 O 0 0 0 0 0 0 3.2379 0.4389 3.2958 H 0 0 0 0 0 0 1.7446 1.4768 4.9843 H 0 0 0 0 0 0 2.8917 0.9131 0.8842 H 0 0 0 0 0 0 0.6881 4.5947 -0.3162 H 0 0 0 0 0 0 3.7220 3.5106 -1.9982 H 0 0 0 0 0 0 5.9392 4.4937 -1.4684 H 0 0 0 0 0 0 4.1425 6.9506 1.5605 H 0 0 0 0 0 0 0.8634 5.6024 1.0716 H 0 0 0 0 0 0 -1.1013 3.3011 4.1020 H 0 0 0 0 0 0 1.2489 4.2912 5.4971 H 0 0 0 0 0 0 0.4416 5.0497 4.1318 H 0 0 0 0 0 0 1.3249 6.8063 4.9729 H 0 0 0 0 0 0 1.7335 9.1626 5.5877 H 0 0 0 0 0 0 -2.0691 6.6776 7.7018 H 0 0 0 0 0 0 -0.6004 10.8585 9.3462 H 0 0 0 0 0 0 -1.6654 11.3509 8.0061 H 0 0 0 0 0 0 7.5398 5.9851 -0.2500 O 0 5 0 0 0 0 -0.4347 4.7121 0.9039 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 22 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 37 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 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 34 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 48 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC04068679 > 6.46253 > 6.63099e-05 > 1 $$$$ ZINC04068692 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.3293 2.9406 -0.5816 C 0 0 0 0 0 0 -0.5074 1.8426 -0.8331 C 0 0 0 0 0 0 -0.0555 0.5268 -0.5996 C 0 0 0 0 0 0 1.2275 0.3315 -0.0833 C 0 0 0 0 0 0 2.0829 1.4586 0.1662 C 0 0 0 0 0 0 1.6356 2.7483 -0.0937 C 0 0 0 0 0 0 3.2534 1.0346 0.6515 N 0 0 0 0 0 0 3.1193 -0.3588 0.6958 O 0 0 0 0 0 0 1.8679 -0.7973 0.2451 N 0 0 0 0 0 0 -0.9532 -0.6500 -0.9480 C 0 0 0 0 0 0 -1.4925 -0.6040 -2.3011 N 0 0 0 0 0 0 -0.7851 -0.2220 -3.3863 C 0 0 0 0 0 0 0.4536 -0.8599 -3.6143 C 0 0 0 0 0 0 1.2684 -0.4813 -4.6904 C 0 0 0 0 0 0 0.8363 0.5318 -5.5592 C 0 0 0 0 0 0 -0.4027 1.1778 -5.3543 C 0 0 0 0 0 0 -1.2321 0.8312 -4.2473 C 0 0 0 0 0 0 -2.5087 1.5920 -3.9471 C 0 0 0 0 0 0 -2.5568 2.8323 -4.1187 O 0 0 0 0 0 0 -0.8454 2.4150 -6.5927 S 0 0 0 0 0 0 0.2209 2.4931 -7.6069 O 0 0 0 0 0 0 -2.2354 2.2294 -7.0358 O 0 0 0 0 0 0 -0.7849 3.9052 -5.7425 N 0 0 0 0 0 0 0.2427 4.3772 -5.0118 C 0 0 0 0 0 0 1.5469 4.4525 -5.5478 C 0 0 0 0 0 0 2.6167 4.9232 -4.7592 C 0 0 0 0 0 0 2.3968 5.3432 -3.4299 C 0 0 0 0 0 0 1.0846 5.3125 -2.9152 C 0 0 0 0 0 0 0.0152 4.8166 -3.6857 C 0 0 0 0 0 0 -1.2298 4.7559 -3.1200 O 0 0 0 0 0 0 3.5407 5.8007 -2.5667 C 0 0 0 0 0 0 3.3313 6.0126 -1.3500 O 0 0 0 0 0 0 -0.0302 3.9374 -0.8000 H 0 0 0 0 0 0 -1.4934 2.0119 -1.2499 H 0 0 0 0 0 0 2.2877 3.6052 0.0343 H 0 0 0 0 0 0 -1.7868 -0.6664 -0.2452 H 0 0 0 0 0 0 -0.4168 -1.5901 -0.8147 H 0 0 0 0 0 0 -2.4214 -0.1566 -2.3804 H 0 0 0 0 0 0 0.7916 -1.6378 -2.9458 H 0 0 0 0 0 0 2.2210 -0.9639 -4.8466 H 0 0 0 0 0 0 1.4621 0.8189 -6.3905 H 0 0 0 0 0 0 -1.6256 3.8441 -5.1572 H 0 0 0 0 0 0 1.7418 4.1439 -6.5627 H 0 0 0 0 0 0 3.6189 4.9594 -5.1610 H 0 0 0 0 0 0 0.9156 5.6541 -1.9055 H 0 0 0 0 0 0 -1.7915 4.0412 -3.4753 H 0 0 0 0 0 0 -3.4525 0.9899 -3.3860 O 0 5 0 0 0 0 4.6703 5.9414 -3.0885 O 0 5 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 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 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 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 31 32 2 0 0 0 31 48 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC04068692 > -18.47 > 0.000124239 > 1 $$$$ ZINC04068704 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 1.7337 0.9101 2.2631 C 0 0 0 0 0 0 0.8792 1.2924 3.3090 C 0 0 0 0 0 0 0.0031 2.3856 3.1566 C 0 0 0 0 0 0 -0.0389 3.1204 1.9323 C 0 0 0 0 0 0 0.8464 2.7289 0.8893 C 0 0 0 0 0 0 1.7214 1.6338 1.0594 C 0 0 0 0 0 0 0.9519 3.5933 -0.6893 S 0 0 0 0 0 0 -0.3867 3.8060 -1.2594 O 0 0 0 0 0 0 1.9946 2.9636 -1.5184 O 0 0 0 0 0 0 1.5695 5.1373 -0.2549 N 0 0 0 0 0 0 2.7498 5.3723 0.3485 C 0 0 0 0 0 0 3.9512 5.0593 -0.3214 C 0 0 0 0 0 0 5.1962 5.2889 0.2962 C 0 0 0 0 0 0 5.2630 5.8412 1.5931 C 0 0 0 0 0 0 4.0598 6.1629 2.2584 C 0 0 0 0 0 0 2.8091 5.9336 1.6493 C 0 0 0 0 0 0 1.6789 6.2568 2.3511 O 0 0 0 0 0 0 6.5946 6.0815 2.2532 C 0 0 0 0 0 0 6.6229 6.5675 3.4065 O 0 0 0 0 0 0 -0.9542 4.3120 1.7782 C 0 0 0 0 0 0 -2.1116 4.2364 2.2453 O 0 0 0 0 0 0 -0.6962 2.7602 4.2435 N 0 0 0 0 0 0 -0.0895 3.8164 5.0486 C 0 0 0 0 0 0 -1.0516 4.5143 6.0227 C 0 0 0 0 0 0 -2.1128 3.9666 6.3366 O 0 0 0 0 0 0 -0.6125 5.8151 6.6179 C 0 0 0 0 0 0 0.5484 6.4998 6.1839 C 0 0 0 0 0 0 0.9220 7.7243 6.7706 C 0 0 0 0 0 0 0.1496 8.3014 7.8035 C 0 0 0 0 0 0 -1.0113 7.6204 8.2328 C 0 0 0 0 0 0 -1.3886 6.3966 7.6455 C 0 0 0 0 0 0 0.5114 9.4780 8.3714 N 0 0 0 0 0 0 -0.4437 10.5220 8.7443 C 0 0 0 0 0 0 -0.0682 11.1655 10.0916 C 0 0 0 0 0 0 1.2586 11.6792 10.0317 O 0 0 0 0 0 0 2.2024 10.6444 9.7663 C 0 0 0 0 0 0 1.8946 9.9567 8.4211 C 0 0 0 0 0 0 2.4137 0.0821 2.3925 H 0 0 0 0 0 0 0.9111 0.7590 4.2477 H 0 0 0 0 0 0 2.3967 1.3578 0.2635 H 0 0 0 0 0 0 0.7821 5.5335 0.2786 H 0 0 0 0 0 0 3.9241 4.6393 -1.3153 H 0 0 0 0 0 0 6.1140 5.0441 -0.2183 H 0 0 0 0 0 0 4.1088 6.5874 3.2503 H 0 0 0 0 0 0 0.8358 5.9858 1.9453 H 0 0 0 0 0 0 -1.5668 3.1770 3.8858 H 0 0 0 0 0 0 0.7518 3.4128 5.6113 H 0 0 0 0 0 0 0.3080 4.5626 4.3609 H 0 0 0 0 0 0 1.1725 6.1203 5.3873 H 0 0 0 0 0 0 1.8034 8.2191 6.3901 H 0 0 0 0 0 0 -1.6200 8.0159 9.0301 H 0 0 0 0 0 0 -2.2825 5.8973 7.9910 H 0 0 0 0 0 0 -0.4362 11.2839 7.9636 H 0 0 0 0 0 0 -1.4655 10.1472 8.7845 H 0 0 0 0 0 0 -0.1562 10.4414 10.9032 H 0 0 0 0 0 0 -0.7528 11.9826 10.3189 H 0 0 0 0 0 0 2.1906 9.9151 10.5780 H 0 0 0 0 0 0 3.2039 11.0743 9.7442 H 0 0 0 0 0 0 2.5957 9.1324 8.2830 H 0 0 0 0 0 0 2.0589 10.6526 7.5972 H 0 0 0 0 0 0 7.6386 5.7848 1.6276 O 0 5 0 0 0 0 -0.4889 5.3888 1.3361 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 22 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 40 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 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 61 1 0 0 0 20 21 2 0 0 0 20 62 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 32 37 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 37 59 1 0 0 0 37 60 1 0 0 0 M CHG 2 61 -1 62 -1 M END > ZINC04068704 > 18.9328 > 8.1345e-05 > 1 $$$$ ZINC04068710 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.0755 -3.9936 -1.7899 C 0 0 0 0 0 0 0.0796 -2.6411 -2.2787 N 0 0 0 0 0 0 0.0024 -1.4534 -1.5807 C 0 0 0 0 0 0 -0.2303 -1.0767 -0.2467 C 0 0 0 0 0 0 -0.2299 0.2929 0.0778 C 0 0 0 0 0 0 -0.0029 1.2640 -0.9254 C 0 0 0 0 0 0 0.2307 0.8627 -2.2607 C 0 0 0 0 0 0 0.2345 -0.5076 -2.6041 C 0 0 0 0 0 0 0.4312 -1.1583 -3.8132 N 0 0 0 0 0 0 0.3332 -2.4364 -3.6013 N 0 0 0 0 0 0 -0.0011 2.7357 -0.5613 C 0 0 0 0 0 0 -1.1523 3.1210 0.2320 N 0 0 0 0 0 0 -1.2227 4.2600 0.9490 C 0 0 0 0 0 0 -0.9942 5.4798 0.2763 C 0 0 0 0 0 0 -1.0616 6.7012 0.9644 C 0 0 0 0 0 0 -1.3912 6.7101 2.3292 C 0 0 0 0 0 0 -1.6293 5.5008 3.0175 C 0 0 0 0 0 0 -1.5028 4.2485 2.3515 C 0 0 0 0 0 0 -1.5973 2.9486 3.1197 C 0 0 0 0 0 0 -1.0439 2.8605 4.2414 O 0 0 0 0 0 0 -2.1688 5.6595 4.7339 S 0 0 0 0 0 0 -2.2728 7.0890 5.0755 O 0 0 0 0 0 0 -3.3174 4.7794 4.9970 O 0 0 0 0 0 0 -0.8548 5.0516 5.6544 N 0 0 0 0 0 0 0.3842 5.5710 5.7148 C 0 0 0 0 0 0 0.5798 6.8722 6.2233 C 0 0 0 0 0 0 1.8733 7.4246 6.2949 C 0 0 0 0 0 0 2.9952 6.6832 5.8669 C 0 0 0 0 0 0 2.7973 5.3762 5.3677 C 0 0 0 0 0 0 1.5044 4.8172 5.2885 C 0 0 0 0 0 0 1.3666 3.5480 4.7930 O 0 0 0 0 0 0 4.3758 7.2795 5.9457 C 0 0 0 0 0 0 5.3559 6.6022 5.5619 O 0 0 0 0 0 0 0.7084 -4.6298 -2.2011 H 0 0 0 0 0 0 -0.0057 -4.0057 -0.7022 H 0 0 0 0 0 0 -1.0501 -4.3789 -2.0888 H 0 0 0 0 0 0 -0.4105 -1.8127 0.5221 H 0 0 0 0 0 0 -0.4101 0.6009 1.1009 H 0 0 0 0 0 0 0.4038 1.6021 -3.0271 H 0 0 0 0 0 0 0.9086 2.9525 0.0017 H 0 0 0 0 0 0 0.0299 3.3404 -1.4676 H 0 0 0 0 0 0 -1.4994 2.3618 0.8396 H 0 0 0 0 0 0 -0.7691 5.4821 -0.7793 H 0 0 0 0 0 0 -0.8788 7.6293 0.4448 H 0 0 0 0 0 0 -1.4701 7.6505 2.8538 H 0 0 0 0 0 0 -0.8404 4.0608 5.3732 H 0 0 0 0 0 0 -0.2617 7.4546 6.5653 H 0 0 0 0 0 0 2.0193 8.4224 6.6820 H 0 0 0 0 0 0 3.6544 4.8055 5.0417 H 0 0 0 0 0 0 0.4584 3.2532 4.6071 H 0 0 0 0 0 0 -2.1022 1.9484 2.5609 O 0 5 0 0 0 0 4.5040 8.4423 6.3945 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC04068710 > -32.0085 > 7.68331e-05 > 1 $$$$ ZINC04068714 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.5771 10.4425 7.8876 C 0 0 0 0 0 0 0.2369 9.0514 7.3968 C 0 0 0 0 0 0 -0.8923 8.3746 7.8989 C 0 0 0 0 0 0 -1.2093 7.0847 7.4293 C 0 0 0 0 0 0 -0.4044 6.4508 6.4543 C 0 0 0 0 0 0 0.7263 7.1418 5.9534 C 0 0 0 0 0 0 1.0426 8.4318 6.4215 C 0 0 0 0 0 0 -0.7748 5.0816 5.9817 C 0 0 0 0 0 0 -1.7716 4.4831 6.3977 O 0 0 0 0 0 0 0.1776 4.3988 4.9865 C 0 0 0 0 0 0 -0.3251 3.1559 4.4123 N 0 0 0 0 0 0 0.4181 2.5781 3.4510 C 0 0 0 0 0 0 1.4203 1.6815 3.8738 C 0 0 0 0 0 0 2.2860 1.0855 2.9434 C 0 0 0 0 0 0 2.1459 1.3828 1.5780 C 0 0 0 0 0 0 1.1446 2.2754 1.1369 C 0 0 0 0 0 0 0.2696 2.9026 2.0679 C 0 0 0 0 0 0 -0.7477 3.9232 1.6165 C 0 0 0 0 0 0 -1.8708 3.9313 2.1672 O 0 0 0 0 0 0 1.0487 2.5448 -0.6445 S 0 0 0 0 0 0 -0.3420 2.4468 -1.1121 O 0 0 0 0 0 0 2.0875 1.7406 -1.3119 O 0 0 0 0 0 0 1.5299 4.1819 -0.8362 N 0 0 0 0 0 0 2.7292 4.6956 -0.5075 C 0 0 0 0 0 0 3.8885 4.2547 -1.1795 C 0 0 0 0 0 0 5.1527 4.7771 -0.8434 C 0 0 0 0 0 0 5.2800 5.7543 0.1668 C 0 0 0 0 0 0 4.1166 6.2017 0.8312 C 0 0 0 0 0 0 2.8473 5.6816 0.5032 C 0 0 0 0 0 0 1.7561 6.1463 1.1873 O 0 0 0 0 0 0 6.6336 6.3072 0.5264 C 0 0 0 0 0 0 6.7193 7.1686 1.4305 O 0 0 0 0 0 0 0.2040 10.6028 8.8992 H 0 0 0 0 0 0 1.6568 10.5944 7.8968 H 0 0 0 0 0 0 0.1305 11.1891 7.2307 H 0 0 0 0 0 0 -1.5247 8.8406 8.6399 H 0 0 0 0 0 0 -2.0815 6.5774 7.8175 H 0 0 0 0 0 0 1.3659 6.7071 5.1982 H 0 0 0 0 0 0 1.9056 8.9419 6.0167 H 0 0 0 0 0 0 1.1317 4.2152 5.4800 H 0 0 0 0 0 0 0.3633 5.0902 4.1630 H 0 0 0 0 0 0 -1.2197 3.4030 3.9650 H 0 0 0 0 0 0 1.5322 1.4610 4.9251 H 0 0 0 0 0 0 3.0587 0.4094 3.2757 H 0 0 0 0 0 0 2.8132 0.9284 0.8611 H 0 0 0 0 0 0 0.7582 4.6833 -0.3730 H 0 0 0 0 0 0 3.8143 3.5113 -1.9583 H 0 0 0 0 0 0 6.0388 4.4341 -1.3572 H 0 0 0 0 0 0 4.2111 6.9511 1.6032 H 0 0 0 0 0 0 0.9157 5.6850 1.0185 H 0 0 0 0 0 0 -0.3963 4.8214 0.8153 O 0 5 0 0 0 0 7.6390 5.8856 -0.0908 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC04068714 > -1.2175 > 0.000101309 > 1 $$$$ ZINC04068717 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.5394 8.9198 5.6447 C 0 0 0 0 0 0 2.3522 8.9465 6.4300 O 0 0 0 0 0 0 1.4405 7.9287 6.2491 C 0 0 0 0 0 0 0.2490 8.0006 6.9964 C 0 0 0 0 0 0 -0.7311 6.9939 6.8943 C 0 0 0 0 0 0 -0.5282 5.8772 6.0538 C 0 0 0 0 0 0 0.6511 5.8186 5.2760 C 0 0 0 0 0 0 1.6269 6.8313 5.3724 C 0 0 0 0 0 0 -1.5698 4.8114 5.9948 C 0 0 0 0 0 0 -2.7362 4.9855 6.3537 O 0 0 0 0 0 0 -1.1193 3.3911 5.6243 C 0 0 0 0 0 0 -1.2145 3.0912 4.2012 N 0 0 0 0 0 0 -0.2015 2.7181 3.3928 C 0 0 0 0 0 0 0.7433 1.7988 3.9002 C 0 0 0 0 0 0 1.8307 1.3812 3.1197 C 0 0 0 0 0 0 1.9649 1.8628 1.8093 C 0 0 0 0 0 0 1.0242 2.7706 1.2764 C 0 0 0 0 0 0 -0.0621 3.2441 2.0691 C 0 0 0 0 0 0 -1.0066 4.3079 1.5485 C 0 0 0 0 0 0 -2.1994 4.2938 1.9279 O 0 0 0 0 0 0 1.2816 3.2310 -0.4506 S 0 0 0 0 0 0 0.0197 3.1598 -1.2022 O 0 0 0 0 0 0 2.4615 2.5183 -0.9715 O 0 0 0 0 0 0 1.7331 4.8848 -0.3759 N 0 0 0 0 0 0 2.7450 5.4041 0.3434 C 0 0 0 0 0 0 4.0631 4.9228 0.1888 C 0 0 0 0 0 0 5.1143 5.4585 0.9594 C 0 0 0 0 0 0 4.8695 6.4953 1.8852 C 0 0 0 0 0 0 3.5556 6.9940 2.0141 C 0 0 0 0 0 0 2.4959 6.4517 1.2618 C 0 0 0 0 0 0 1.2385 6.9575 1.4467 O 0 0 0 0 0 0 5.9882 7.0554 2.7219 C 0 0 0 0 0 0 5.7310 7.9491 3.5602 O 0 0 0 0 0 0 4.1177 8.0095 5.8092 H 0 0 0 0 0 0 3.3111 9.0148 4.5836 H 0 0 0 0 0 0 4.1763 9.7614 5.9149 H 0 0 0 0 0 0 0.0888 8.8415 7.6536 H 0 0 0 0 0 0 -1.6381 7.0737 7.4756 H 0 0 0 0 0 0 0.8198 5.0071 4.5833 H 0 0 0 0 0 0 2.5106 6.7435 4.7562 H 0 0 0 0 0 0 -1.7418 2.6822 6.1692 H 0 0 0 0 0 0 -0.0990 3.2530 5.9808 H 0 0 0 0 0 0 -1.8884 3.6644 3.6640 H 0 0 0 0 0 0 0.6378 1.4030 4.8987 H 0 0 0 0 0 0 2.5538 0.6869 3.5198 H 0 0 0 0 0 0 2.7942 1.5297 1.2036 H 0 0 0 0 0 0 0.8457 5.3312 -0.1125 H 0 0 0 0 0 0 4.2803 4.1393 -0.5201 H 0 0 0 0 0 0 6.1204 5.0809 0.8484 H 0 0 0 0 0 0 3.3631 7.7967 2.7073 H 0 0 0 0 0 0 0.5080 6.3504 1.2261 H 0 0 0 0 0 0 -0.5581 5.2535 0.8598 O 0 5 0 0 0 0 7.1445 6.6019 2.5624 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC04068717 > -6.24247 > 9.89685e-05 > 1 $$$$ ZINC04068724 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 5.6230 -1.0926 5.2103 C 0 0 0 0 0 0 4.2000 -0.5159 5.0529 C 0 0 0 0 0 0 4.2498 0.7876 4.2294 C 0 0 0 0 0 0 3.6458 -0.1827 6.4575 C 0 0 0 0 0 0 3.2848 -1.5514 4.3495 C 0 0 0 0 0 0 2.2701 -1.9874 4.9005 O 0 0 0 0 0 0 3.7015 -2.0708 2.9645 C 0 0 2 0 0 0 4.5166 -1.4600 2.5729 H 0 0 0 0 0 0 2.5983 -2.1080 2.0141 N 0 0 0 0 0 0 2.8670 -1.9234 0.7069 C 0 0 0 0 0 0 3.2130 -3.0588 -0.0541 C 0 0 0 0 0 0 3.5521 -2.9353 -1.4107 C 0 0 0 0 0 0 3.5291 -1.6694 -2.0189 C 0 0 0 0 0 0 3.1757 -0.5229 -1.2748 C 0 0 0 0 0 0 2.8611 -0.6258 0.1095 C 0 0 0 0 0 0 2.5801 0.6016 0.9417 C 0 0 0 0 0 0 3.3164 1.6074 0.8186 O 0 0 0 0 0 0 3.1099 1.0319 -2.1887 S 0 0 0 0 0 0 3.4674 0.7811 -3.5957 O 0 0 0 0 0 0 1.8672 1.7563 -1.8830 O 0 0 0 0 0 0 4.3998 1.9562 -1.5350 N 0 0 0 0 0 0 5.7076 1.6476 -1.5957 C 0 0 0 0 0 0 6.3591 1.5988 -2.8457 C 0 0 0 0 0 0 7.7290 1.2815 -2.9256 C 0 0 0 0 0 0 8.4728 1.0127 -1.7568 C 0 0 0 0 0 0 7.8191 1.0674 -0.5057 C 0 0 0 0 0 0 6.4472 1.3818 -0.4171 C 0 0 0 0 0 0 5.8621 1.4134 0.8204 O 0 0 0 0 0 0 9.9375 0.6759 -1.8467 C 0 0 0 0 0 0 10.5740 0.4424 -0.7946 O 0 0 0 0 0 0 4.3654 -3.9441 3.1458 Br 0 0 0 0 0 0 6.1077 -1.2535 4.2463 H 0 0 0 0 0 0 6.2627 -0.4151 5.7761 H 0 0 0 0 0 0 5.6098 -2.0492 5.7345 H 0 0 0 0 0 0 3.2483 1.1782 4.0367 H 0 0 0 0 0 0 4.8088 1.5685 4.7440 H 0 0 0 0 0 0 4.7246 0.6493 3.2578 H 0 0 0 0 0 0 3.5876 -1.0726 7.0855 H 0 0 0 0 0 0 4.2728 0.5450 6.9721 H 0 0 0 0 0 0 2.6412 0.2390 6.3938 H 0 0 0 0 0 0 2.0075 -1.3020 2.2747 H 0 0 0 0 0 0 3.2304 -4.0327 0.4135 H 0 0 0 0 0 0 3.8288 -3.8081 -1.9823 H 0 0 0 0 0 0 3.7823 -1.5738 -3.0642 H 0 0 0 0 0 0 4.0831 2.1102 -0.5675 H 0 0 0 0 0 0 5.8113 1.8075 -3.7519 H 0 0 0 0 0 0 8.2251 1.2433 -3.8845 H 0 0 0 0 0 0 8.3870 0.8627 0.3899 H 0 0 0 0 0 0 4.8988 1.5498 0.8307 H 0 0 0 0 0 0 1.7336 0.5143 1.8583 O 0 5 0 0 0 0 10.4780 0.6394 -2.9762 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 31 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC04068724 > 7_R_31_9_5_8 > -18.9522 > 4.6724e-05 > 1 > 7_R_31_9_5_8 $$$$ ZINC04068727 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.5537 9.1715 9.5397 C 0 0 0 0 0 0 -2.6983 8.5997 8.2543 O 0 0 0 0 0 0 -1.6895 8.7266 7.3693 C 0 0 0 0 0 0 -0.6612 9.3685 7.5961 O 0 0 0 0 0 0 -1.9534 8.0392 6.0997 C 0 0 0 0 0 0 -1.1203 7.4574 5.1641 C 0 0 0 0 0 0 -1.7856 7.0221 3.9809 C 0 0 0 0 0 0 -3.1404 7.2093 4.0447 C 0 0 0 0 0 0 -3.6158 7.9560 5.5492 S 0 0 0 0 0 0 0.2843 7.3009 5.2483 N 0 0 0 0 0 0 0.9816 6.7724 6.2685 C 0 0 0 0 0 0 0.4843 6.4593 7.3516 O 0 0 0 0 0 0 2.4777 6.5089 6.0386 C 0 0 0 0 0 0 2.8670 6.2450 4.6558 N 0 0 0 0 0 0 2.4927 5.1322 3.9848 C 0 0 0 0 0 0 2.7759 3.8741 4.5600 C 0 0 0 0 0 0 2.3709 2.6878 3.9276 C 0 0 0 0 0 0 1.6315 2.7544 2.7357 C 0 0 0 0 0 0 1.3228 4.0032 2.1558 C 0 0 0 0 0 0 1.8008 5.2113 2.7362 C 0 0 0 0 0 0 1.5813 6.5398 2.0537 C 0 0 0 0 0 0 1.3842 7.5463 2.7741 O 0 0 0 0 0 0 0.1876 3.9720 0.7521 S 0 0 0 0 0 0 -0.8774 4.9689 0.9440 O 0 0 0 0 0 0 -0.1842 2.5761 0.4643 O 0 0 0 0 0 0 1.1250 4.4974 -0.5850 N 0 0 0 0 0 0 2.1874 3.8684 -1.1178 C 0 0 0 0 0 0 2.0452 2.5747 -1.6619 C 0 0 0 0 0 0 3.1504 1.9146 -2.2328 C 0 0 0 0 0 0 4.4151 2.5390 -2.2775 C 0 0 0 0 0 0 4.5525 3.8384 -1.7394 C 0 0 0 0 0 0 3.4513 4.5047 -1.1617 C 0 0 0 0 0 0 3.6364 5.7625 -0.6523 O 0 0 0 0 0 0 5.5921 1.8291 -2.8925 C 0 0 0 0 0 0 6.7028 2.4049 -2.9253 O 0 0 0 0 0 0 -1.6925 8.7455 10.0564 H 0 0 0 0 0 0 -2.4195 10.2517 9.4709 H 0 0 0 0 0 0 -3.4433 8.9734 10.1368 H 0 0 0 0 0 0 -1.2573 6.5858 3.1422 H 0 0 0 0 0 0 -3.8706 6.9578 3.2908 H 0 0 0 0 0 0 0.7842 7.4107 4.3543 H 0 0 0 0 0 0 2.7970 5.6931 6.6867 H 0 0 0 0 0 0 3.0187 7.3925 6.3767 H 0 0 0 0 0 0 2.6174 7.0414 4.0519 H 0 0 0 0 0 0 3.3223 3.8131 5.4891 H 0 0 0 0 0 0 2.6031 1.7305 4.3690 H 0 0 0 0 0 0 1.2778 1.8452 2.2727 H 0 0 0 0 0 0 1.3475 5.4693 -0.3296 H 0 0 0 0 0 0 1.0857 2.0813 -1.6514 H 0 0 0 0 0 0 3.0390 0.9233 -2.6473 H 0 0 0 0 0 0 5.5189 4.3196 -1.7744 H 0 0 0 0 0 0 2.9078 6.1259 -0.1219 H 0 0 0 0 0 0 1.7078 6.6301 0.8120 O 0 5 0 0 0 0 5.4241 0.6772 -3.3561 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 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 21 53 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 33 52 1 0 0 0 34 35 2 0 0 0 34 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC04068727 > -43.7031 > 7.40572e-05 > 1 $$$$ ZINC04068739 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.9184 -0.7115 -1.3573 C 0 0 0 0 0 0 -0.6847 0.5564 -0.5225 C 0 0 1 0 0 0 -0.4438 1.3590 -1.2188 H 0 0 0 0 0 0 -1.9948 0.9866 0.1704 C 0 0 0 0 0 0 -2.9540 1.2975 -0.5363 O 0 0 0 0 0 0 -2.0195 0.9855 1.5137 N 0 0 0 0 0 0 -3.0180 1.3434 2.3569 C 0 0 0 0 0 0 -3.1798 0.7717 3.5826 C 0 0 0 0 0 0 -4.2914 1.4761 4.1188 C 0 0 0 0 0 0 -4.7535 2.4140 3.3000 N 0 0 0 0 0 0 -3.9469 2.3647 2.2134 N 0 0 0 0 0 0 -4.1400 3.3511 1.1695 C 0 0 0 0 0 0 0.4529 0.3478 0.3686 N 0 0 0 0 0 0 1.2148 1.3233 0.9152 C 0 0 0 0 0 0 1.7435 2.3240 0.0703 C 0 0 0 0 0 0 2.5343 3.3601 0.5920 C 0 0 0 0 0 0 2.7723 3.4234 1.9742 C 0 0 0 0 0 0 2.2419 2.4410 2.8372 C 0 0 0 0 0 0 1.4930 1.3477 2.3177 C 0 0 0 0 0 0 1.0102 0.2378 3.2204 C 0 0 0 0 0 0 1.7638 -0.2148 4.1108 O 0 0 0 0 0 0 2.4788 2.7224 4.6049 S 0 0 0 0 0 0 3.2366 3.9711 4.7962 O 0 0 0 0 0 0 1.2078 2.5408 5.3222 O 0 0 0 0 0 0 3.5195 1.4555 5.1101 N 0 0 0 0 0 0 4.7825 1.2435 4.6997 C 0 0 0 0 0 0 5.7737 2.2224 4.9220 C 0 0 0 0 0 0 7.1000 2.0040 4.5020 C 0 0 0 0 0 0 7.4609 0.8002 3.8602 C 0 0 0 0 0 0 6.4683 -0.1827 3.6482 C 0 0 0 0 0 0 5.1364 0.0303 4.0615 C 0 0 0 0 0 0 4.2107 -0.9521 3.8303 O 0 0 0 0 0 0 8.8811 0.5723 3.4145 C 0 0 0 0 0 0 9.1783 -0.5054 2.8518 O 0 0 0 0 0 0 -1.1732 -1.5611 -0.7224 H 0 0 0 0 0 0 -0.0258 -0.9748 -1.9246 H 0 0 0 0 0 0 -1.7323 -0.5739 -2.0703 H 0 0 0 0 0 0 -1.2153 0.5457 1.9799 H 0 0 0 0 0 0 -2.5834 -0.0167 4.0226 H 0 0 0 0 0 0 -4.7662 1.3438 5.0797 H 0 0 0 0 0 0 -3.1761 3.6440 0.7540 H 0 0 0 0 0 0 -4.7643 2.9311 0.3815 H 0 0 0 0 0 0 -4.6266 4.2382 1.5743 H 0 0 0 0 0 0 0.2145 -0.3003 1.1326 H 0 0 0 0 0 0 1.5680 2.2882 -0.9941 H 0 0 0 0 0 0 2.9478 4.1110 -0.0639 H 0 0 0 0 0 0 3.3549 4.2369 2.3805 H 0 0 0 0 0 0 2.9317 0.6219 4.9769 H 0 0 0 0 0 0 5.5258 3.1460 5.4218 H 0 0 0 0 0 0 7.8565 2.7564 4.6715 H 0 0 0 0 0 0 6.7424 -1.1061 3.1596 H 0 0 0 0 0 0 3.2797 -0.7071 3.9627 H 0 0 0 0 0 0 -0.0980 -0.2881 2.9609 O 0 5 0 0 0 0 9.7276 1.4727 3.6206 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 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 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC04068739 > 2_S_13_4_1_3 > -71.8741 > 8.24142e-05 > 1 > 2_S_13_4_1_3 $$$$ ZINC04068751 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.8135 -1.8299 -0.2776 C 0 0 0 0 0 0 5.4295 -1.8846 -0.7495 N 0 0 0 0 0 0 4.4947 -2.6636 0.0763 C 0 0 0 0 0 0 3.0618 -2.1145 -0.0162 C 0 0 2 0 0 0 2.3607 -2.8930 0.2868 H 0 0 0 0 0 0 2.7587 -1.7337 -1.4776 C 0 0 0 0 0 0 1.6153 -1.8516 -1.9116 O 0 0 0 0 0 0 3.7646 -1.2659 -2.2229 N 0 0 0 0 0 0 5.0720 -1.2726 -1.9109 C 0 0 0 0 0 0 5.9039 -0.7968 -2.6831 O 0 0 0 0 0 0 2.9263 -1.0118 0.9298 N 0 0 0 0 0 0 1.9269 -0.1079 0.8525 C 0 0 0 0 0 0 0.6104 -0.5439 1.1080 C 0 0 0 0 0 0 -0.4703 0.3428 0.9806 C 0 0 0 0 0 0 -0.2335 1.6774 0.6111 C 0 0 0 0 0 0 1.0795 2.1310 0.3576 C 0 0 0 0 0 0 2.1845 1.2387 0.4515 C 0 0 0 0 0 0 3.5835 1.6698 0.0721 C 0 0 0 0 0 0 3.7568 2.3818 -0.9425 O 0 0 0 0 0 0 1.2551 3.8849 -0.0288 S 0 0 0 0 0 0 -0.0763 4.5158 -0.0266 O 0 0 0 0 0 0 2.3293 4.4798 0.7807 O 0 0 0 0 0 0 1.7855 3.9130 -1.6610 N 0 0 0 0 0 0 1.0976 3.4825 -2.7336 C 0 0 0 0 0 0 -0.0964 4.1351 -3.1041 C 0 0 0 0 0 0 -0.8188 3.7146 -4.2373 C 0 0 0 0 0 0 -0.3580 2.6371 -5.0234 C 0 0 0 0 0 0 0.8373 1.9828 -4.6485 C 0 0 0 0 0 0 1.5671 2.3963 -3.5138 C 0 0 0 0 0 0 2.7200 1.7273 -3.1956 O 0 0 0 0 0 0 -1.1284 2.2025 -6.2423 C 0 0 0 0 0 0 -0.6889 1.2602 -6.9390 O 0 0 0 0 0 0 7.5096 -2.1071 -1.0704 H 0 0 0 0 0 0 7.0455 -0.8096 0.0341 H 0 0 0 0 0 0 6.9940 -2.4901 0.5698 H 0 0 0 0 0 0 4.8186 -2.6965 1.1173 H 0 0 0 0 0 0 4.5119 -3.6913 -0.2879 H 0 0 0 0 0 0 3.5101 -0.8269 -3.0934 H 0 0 0 0 0 0 3.7807 -0.4246 0.8988 H 0 0 0 0 0 0 0.4271 -1.5721 1.3816 H 0 0 0 0 0 0 -1.4779 -0.0000 1.1593 H 0 0 0 0 0 0 -1.0640 2.3611 0.5180 H 0 0 0 0 0 0 2.7107 3.4634 -1.5902 H 0 0 0 0 0 0 -0.4612 4.9689 -2.5242 H 0 0 0 0 0 0 -1.7313 4.2188 -4.5199 H 0 0 0 0 0 0 1.1899 1.1562 -5.2476 H 0 0 0 0 0 0 3.1583 2.0063 -2.3736 H 0 0 0 0 0 0 4.5483 1.1502 0.6780 O 0 5 0 0 0 0 -2.1897 2.8041 -6.5290 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 11 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC04068751 > 4_R_11_6_3_5 > -62.1642 > 0.000100022 > 1 > 4_R_11_6_3_5 $$$$ ZINC04068752 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.0039 1.2873 0.3435 C 0 0 0 0 0 0 -2.6077 1.8470 0.5515 C 0 0 0 0 0 0 -2.3549 3.1795 0.6831 C 0 0 0 0 0 0 -0.9664 3.6222 0.8853 C 0 0 0 0 0 0 -0.6023 4.7890 1.0247 O 0 0 0 0 0 0 -0.0474 2.6369 0.9198 N 0 0 0 0 0 0 0.8998 2.9393 1.0575 H 0 0 0 0 0 0 -0.3600 1.2899 0.7822 C 0 0 0 0 0 0 -1.5758 0.8995 0.6074 N 0 0 0 0 0 0 0.7225 0.4439 0.8500 N 0 0 0 0 0 0 -3.4419 4.2448 0.6124 C 0 0 0 0 0 0 -3.9416 4.6453 2.0047 C 0 0 0 0 0 0 -5.1131 5.4972 1.9130 N 0 0 0 0 0 0 -5.9207 5.9101 2.9127 C 0 0 0 0 0 0 -5.3989 5.9528 4.2252 C 0 0 0 0 0 0 -6.1949 6.3676 5.3023 C 0 0 0 0 0 0 -7.5333 6.7209 5.0763 C 0 0 0 0 0 0 -8.0810 6.6772 3.7753 C 0 0 0 0 0 0 -7.2760 6.3009 2.6592 C 0 0 0 0 0 0 -7.8306 6.3258 1.2480 C 0 0 0 0 0 0 -7.4221 5.4756 0.4236 O 0 0 0 0 0 0 -9.8468 7.0539 3.6690 S 0 0 0 0 0 0 -10.5574 6.0017 2.9282 O 0 0 0 0 0 0 -10.3347 7.4508 5.0022 O 0 0 0 0 0 0 -9.9297 8.4817 2.7188 N 0 0 0 0 0 0 -9.4160 9.6804 3.0289 C 0 0 0 0 0 0 -9.8627 10.3886 4.1642 C 0 0 0 0 0 0 -9.3135 11.6475 4.4760 C 0 0 0 0 0 0 -8.3188 12.2058 3.6508 C 0 0 0 0 0 0 -7.8760 11.5064 2.5121 C 0 0 0 0 0 0 -8.4264 10.2484 2.2000 C 0 0 0 0 0 0 -7.6463 13.7478 4.0346 Cl 0 0 0 0 0 0 -4.0138 0.2005 0.4272 H 0 0 0 0 0 0 -4.6947 1.6864 1.0875 H 0 0 0 0 0 0 -4.3766 1.5540 -0.6458 H 0 0 0 0 0 0 0.6009 -0.5543 0.7614 H 0 0 0 0 0 0 1.6820 0.7174 0.9843 H 0 0 0 0 0 0 -3.0665 5.1224 0.0837 H 0 0 0 0 0 0 -4.2761 3.8822 0.0118 H 0 0 0 0 0 0 -4.2050 3.7560 2.5792 H 0 0 0 0 0 0 -3.1503 5.1645 2.5467 H 0 0 0 0 0 0 -5.6961 5.3843 1.0654 H 0 0 0 0 0 0 -4.3738 5.6753 4.4164 H 0 0 0 0 0 0 -5.7841 6.3996 6.2998 H 0 0 0 0 0 0 -8.1516 7.0121 5.9117 H 0 0 0 0 0 0 -9.5364 8.1260 1.8209 H 0 0 0 0 0 0 -10.6297 9.9661 4.7970 H 0 0 0 0 0 0 -9.6570 12.1832 5.3474 H 0 0 0 0 0 0 -7.1138 11.9299 1.8758 H 0 0 0 0 0 0 -8.0795 9.7147 1.3245 H 0 0 0 0 0 0 -8.5954 7.2514 0.8955 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 9 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 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC04068752 > -58.1094 > 9.11696e-05 > 1 $$$$ ZINC04068752 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.5729 3.0837 -0.4754 C 0 0 0 0 0 0 -4.0289 3.2194 0.9392 C 0 0 0 0 0 0 -2.8434 3.7900 1.2652 C 0 0 0 0 0 0 -2.4252 3.7650 2.6828 C 0 0 0 0 0 0 -1.3039 4.1378 3.0349 O 0 0 0 0 0 0 -3.3410 3.2865 3.6346 N 0 0 0 0 0 0 -5.8465 2.5989 1.6444 H 0 0 0 0 0 0 -4.4978 2.8677 3.2419 C 0 0 0 0 0 0 -4.8866 2.7613 1.9221 N 0 0 0 0 0 0 -5.4456 2.4986 4.1586 N 0 0 0 0 0 0 -1.9501 4.5134 0.2603 C 0 0 0 0 0 0 -2.0034 6.0587 0.3831 C 0 0 0 0 0 0 -3.3504 6.6167 0.5402 N 0 0 0 0 0 0 -4.0565 6.6824 1.6933 C 0 0 0 0 0 0 -3.3662 7.0662 2.8650 C 0 0 0 0 0 0 -3.9876 7.0168 4.1193 C 0 0 0 0 0 0 -5.2930 6.5182 4.2190 C 0 0 0 0 0 0 -6.0044 6.1312 3.0630 C 0 0 0 0 0 0 -5.4409 6.3062 1.7613 C 0 0 0 0 0 0 -6.2753 6.1017 0.5054 C 0 0 0 0 0 0 -5.7069 5.9689 -0.6006 O 0 0 0 0 0 0 -7.5477 5.2410 3.3879 S 0 0 0 0 0 0 -7.5796 3.9812 2.6236 O 0 0 0 0 0 0 -7.7778 5.1828 4.8418 O 0 0 0 0 0 0 -8.7929 6.2454 2.7730 N 0 0 0 0 0 0 -9.0889 7.4880 3.1781 C 0 0 0 0 0 0 -9.5174 7.7378 4.4987 C 0 0 0 0 0 0 -9.8249 9.0502 4.9069 C 0 0 0 0 0 0 -9.7096 10.1169 3.9952 C 0 0 0 0 0 0 -9.2890 9.8706 2.6745 C 0 0 0 0 0 0 -8.9827 8.5581 2.2660 C 0 0 0 0 0 0 -10.0873 11.7238 4.4969 Cl 0 0 0 0 0 0 -5.6527 2.9311 -0.4836 H 0 0 0 0 0 0 -4.3784 3.9753 -1.0686 H 0 0 0 0 0 0 -4.1007 2.2419 -0.9805 H 0 0 0 0 0 0 -6.4347 2.5183 3.9459 H 0 0 0 0 0 0 -5.2618 2.6453 5.1383 H 0 0 0 0 0 0 -0.9229 4.1732 0.3943 H 0 0 0 0 0 0 -2.2149 4.2264 -0.7548 H 0 0 0 0 0 0 -1.3737 6.3646 1.2179 H 0 0 0 0 0 0 -1.5505 6.5059 -0.5020 H 0 0 0 0 0 0 -4.0216 6.3806 -0.2137 H 0 0 0 0 0 0 -2.3352 7.3812 2.8175 H 0 0 0 0 0 0 -3.4365 7.2907 5.0060 H 0 0 0 0 0 0 -5.7319 6.3917 5.1966 H 0 0 0 0 0 0 -8.5332 6.2381 1.7632 H 0 0 0 0 0 0 -9.6120 6.9222 5.2008 H 0 0 0 0 0 0 -10.1495 9.2371 5.9190 H 0 0 0 0 0 0 -9.1985 10.6854 1.9721 H 0 0 0 0 0 0 -8.6562 8.3760 1.2501 H 0 0 0 0 0 0 -7.5228 6.1463 0.5541 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC04068752 > -79.7546 > 0.000119724 > 1 $$$$ ZINC04068752 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.1714 1.2533 0.5750 C 0 0 0 0 0 0 -2.7398 1.7486 0.6519 C 0 0 0 0 0 0 -2.4107 3.1195 0.6828 C 0 0 0 0 0 0 -1.0431 3.4232 0.7724 C 0 0 0 0 0 0 -0.6356 4.7202 0.8265 O 0 0 0 0 0 0 -0.1068 2.4634 0.8142 N 0 0 0 0 0 0 -1.3864 5.2925 0.8292 H 0 0 0 0 0 0 -0.5438 1.2213 0.7770 C 0 0 0 0 0 0 -1.7888 0.7975 0.6931 N 0 0 0 0 0 0 0.4051 0.2532 0.8122 N 0 0 0 0 0 0 -3.4675 4.2090 0.6352 C 0 0 0 0 0 0 -3.8259 4.7070 2.0374 C 0 0 0 0 0 0 -4.8268 5.7440 1.9413 N 0 0 0 0 0 0 -5.7175 6.0660 2.9011 C 0 0 0 0 0 0 -5.2819 6.0700 4.2441 C 0 0 0 0 0 0 -6.1688 6.3874 5.2830 C 0 0 0 0 0 0 -7.5089 6.6765 4.9835 C 0 0 0 0 0 0 -7.9693 6.6662 3.6481 C 0 0 0 0 0 0 -7.0727 6.3928 2.5727 C 0 0 0 0 0 0 -7.5288 6.4500 1.1271 C 0 0 0 0 0 0 -6.9782 5.6907 0.2952 O 0 0 0 0 0 0 -9.7452 6.9349 3.4404 S 0 0 0 0 0 0 -10.3324 5.8719 2.6121 O 0 0 0 0 0 0 -10.3417 7.2390 4.7533 O 0 0 0 0 0 0 -9.8630 8.3945 2.5438 N 0 0 0 0 0 0 -9.4474 9.6090 2.9301 C 0 0 0 0 0 0 -9.9924 10.2339 4.0716 C 0 0 0 0 0 0 -9.5446 11.5107 4.4627 C 0 0 0 0 0 0 -8.5538 12.1704 3.7110 C 0 0 0 0 0 0 -8.0136 11.5545 2.5661 C 0 0 0 0 0 0 -8.4625 10.2784 2.1747 C 0 0 0 0 0 0 -8.0053 13.7340 4.1918 Cl 0 0 0 0 0 0 -4.2243 0.1729 0.7100 H 0 0 0 0 0 0 -4.7806 1.7190 1.3498 H 0 0 0 0 0 0 -4.6036 1.4958 -0.3956 H 0 0 0 0 0 0 0.1063 -0.6509 0.4920 H 0 0 0 0 0 0 1.3357 0.5606 0.5890 H 0 0 0 0 0 0 -3.1143 5.0357 0.0174 H 0 0 0 0 0 0 -4.3650 3.8492 0.1298 H 0 0 0 0 0 0 -4.2143 3.8856 2.6420 H 0 0 0 0 0 0 -2.9483 5.1026 2.5496 H 0 0 0 0 0 0 -5.3836 5.6953 1.0661 H 0 0 0 0 0 0 -4.2550 5.8389 4.4842 H 0 0 0 0 0 0 -5.8263 6.3924 6.3066 H 0 0 0 0 0 0 -8.1962 6.8894 5.7882 H 0 0 0 0 0 0 -9.4001 8.1036 1.6567 H 0 0 0 0 0 0 -10.7577 9.7347 4.6480 H 0 0 0 0 0 0 -9.9631 11.9826 5.3384 H 0 0 0 0 0 0 -7.2546 12.0568 1.9857 H 0 0 0 0 0 0 -8.0416 9.8097 1.2946 H 0 0 0 0 0 0 -8.3452 7.3237 0.7617 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 11 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 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC04068752 > -187.6 > 0.000104597 > 1 $$$$ ZINC04068762 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -1.7903 -2.0421 -1.6406 C 0 0 0 0 0 0 -2.0340 -0.7247 -0.9001 C 0 0 0 0 0 0 -0.8439 -0.3577 -0.2277 O 0 0 0 0 0 0 -0.7736 0.8000 0.4472 C 0 0 0 0 0 0 -1.7449 1.5514 0.5709 O 0 0 0 0 0 0 0.5686 1.0862 1.0527 C 0 0 0 0 0 0 1.6631 0.2860 0.9559 C 0 0 0 0 0 0 2.8333 0.6191 1.6475 N 0 0 0 0 0 0 2.9547 1.5871 2.5653 C 0 0 0 0 0 0 3.9619 1.7614 3.2376 O 0 0 0 0 0 0 1.8681 2.3541 2.7400 N 0 0 0 0 0 0 0.6621 2.3584 1.9034 C 0 0 1 0 0 0 -0.1917 2.3775 2.5822 H 0 0 0 0 0 0 0.6627 3.6406 1.0474 C 0 0 0 0 0 0 1.8275 -1.0060 0.1604 C 0 0 0 0 0 0 3.2044 -1.4693 0.0400 N 0 0 0 0 0 0 3.4850 -2.7607 -0.2324 C 0 0 0 0 0 0 3.0336 -3.7390 0.6798 C 0 0 0 0 0 0 3.2473 -5.1040 0.4324 C 0 0 0 0 0 0 3.8705 -5.5014 -0.7613 C 0 0 0 0 0 0 4.3167 -4.5382 -1.6918 C 0 0 0 0 0 0 4.1933 -3.1470 -1.4134 C 0 0 0 0 0 0 4.8151 -2.1151 -2.3272 C 0 0 0 0 0 0 5.9411 -2.3407 -2.8296 O 0 0 0 0 0 0 4.9041 -5.1807 -3.2752 S 0 0 0 0 0 0 4.8024 -6.6505 -3.2631 O 0 0 0 0 0 0 4.2896 -4.4360 -4.3849 O 0 0 0 0 0 0 6.5806 -4.8245 -3.3071 N 0 0 0 0 0 0 7.5248 -5.3374 -2.4994 C 0 0 0 0 0 0 7.7817 -6.7243 -2.5054 C 0 0 0 0 0 0 8.7773 -7.2697 -1.6724 C 0 0 0 0 0 0 9.5391 -6.4377 -0.8247 C 0 0 0 0 0 0 9.2847 -5.0474 -0.8269 C 0 0 0 0 0 0 8.2859 -4.4934 -1.6558 C 0 0 0 0 0 0 8.0751 -3.1404 -1.6220 O 0 0 0 0 0 0 10.6049 -7.0284 0.0603 C 0 0 0 0 0 0 11.2754 -6.2714 0.7976 O 0 0 0 0 0 0 -1.5126 -2.8364 -0.9472 H 0 0 0 0 0 0 -2.6831 -2.3603 -2.1780 H 0 0 0 0 0 0 -0.9818 -1.9379 -2.3656 H 0 0 0 0 0 0 -2.8473 -0.8357 -0.1817 H 0 0 0 0 0 0 -2.3187 0.0571 -1.6059 H 0 0 0 0 0 0 3.6118 -0.0067 1.4660 H 0 0 0 0 0 0 1.9592 3.0544 3.4576 H 0 0 0 0 0 0 -0.2506 3.7357 0.4597 H 0 0 0 0 0 0 0.7395 4.5325 1.6693 H 0 0 0 0 0 0 1.5027 3.6479 0.3509 H 0 0 0 0 0 0 1.1917 -1.7788 0.5933 H 0 0 0 0 0 0 1.4804 -0.8366 -0.8605 H 0 0 0 0 0 0 3.6572 -0.9489 -0.7342 H 0 0 0 0 0 0 2.5323 -3.4387 1.5878 H 0 0 0 0 0 0 2.9126 -5.8446 1.1424 H 0 0 0 0 0 0 3.9938 -6.5524 -0.9761 H 0 0 0 0 0 0 6.5816 -3.7941 -3.2935 H 0 0 0 0 0 0 7.2203 -7.3789 -3.1539 H 0 0 0 0 0 0 8.9707 -8.3325 -1.6782 H 0 0 0 0 0 0 9.8676 -4.4078 -0.1805 H 0 0 0 0 0 0 7.2931 -2.8103 -2.0953 H 0 0 0 0 0 0 4.2494 -1.0049 -2.4545 O 0 5 0 0 0 0 10.7912 -8.2672 0.0320 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 59 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC04068762 > 12_S_11_6_14_13 > -35.9629 > 0.000104612 > 1 > 12_S_11_6_14_13 $$$$ ZINC04068765 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 3.7640 -1.0142 0.8357 C 0 0 0 0 0 0 2.5742 -1.2431 -0.0999 C 0 0 0 0 0 0 1.6273 -0.2087 0.0935 O 0 0 0 0 0 0 0.4987 -0.2108 -0.6386 C 0 0 0 0 0 0 0.1960 -1.0825 -1.4554 O 0 0 0 0 0 0 -0.4126 0.9899 -0.3089 C 0 0 2 0 0 0 0.2533 1.7921 0.0113 H 0 0 0 0 0 0 -1.4326 0.7559 0.8365 C 0 0 1 0 0 0 -1.7207 1.7476 1.1900 H 0 0 0 0 0 0 -2.6620 0.1583 0.3258 N 0 0 0 0 0 0 -3.2269 0.4615 -0.8511 C 0 0 0 0 0 0 -4.3502 0.0589 -1.1248 O 0 0 0 0 0 0 -2.4963 1.2291 -1.6749 N 0 0 0 0 0 0 -1.1210 1.4929 -1.5670 C 0 0 0 0 0 0 -0.5015 2.2308 -2.5034 C 0 0 0 0 0 0 -1.1185 2.8082 -3.6000 N 0 0 0 0 0 0 -0.5594 3.3540 -4.7024 C 0 0 0 0 0 0 0.7650 3.0126 -5.0640 C 0 0 0 0 0 0 1.3589 3.5583 -6.2129 C 0 0 0 0 0 0 0.6181 4.4245 -7.0321 C 0 0 0 0 0 0 -0.7119 4.7607 -6.7010 C 0 0 0 0 0 0 -1.3112 4.2609 -5.5106 C 0 0 0 0 0 0 -2.6867 4.7143 -5.0784 C 0 0 0 0 0 0 -2.9954 5.9237 -5.1928 O 0 0 0 0 0 0 -1.5937 5.7808 -7.9021 S 0 0 0 0 0 0 -0.7023 6.0620 -9.0411 O 0 0 0 0 0 0 -2.9317 5.2296 -8.1637 O 0 0 0 0 0 0 -1.8180 7.2807 -7.0999 N 0 0 0 0 0 0 -0.8455 8.1047 -6.6707 C 0 0 0 0 0 0 0.0532 8.6782 -7.5947 C 0 0 0 0 0 0 1.0785 9.5379 -7.1554 C 0 0 0 0 0 0 1.2188 9.8466 -5.7856 C 0 0 0 0 0 0 0.3085 9.2822 -4.8640 C 0 0 0 0 0 0 -0.7183 8.4161 -5.2953 C 0 0 0 0 0 0 -1.5703 7.8911 -4.3607 O 0 0 0 0 0 0 2.3207 10.7622 -5.3213 C 0 0 0 0 0 0 2.4261 11.0206 -4.1012 O 0 0 0 0 0 0 -0.9122 -0.0163 2.0643 C 0 0 0 0 0 0 4.5126 -1.7959 0.7090 H 0 0 0 0 0 0 4.2415 -0.0557 0.6307 H 0 0 0 0 0 0 3.4471 -1.0164 1.8787 H 0 0 0 0 0 0 2.1127 -2.2104 0.1045 H 0 0 0 0 0 0 2.9067 -1.2503 -1.1392 H 0 0 0 0 0 0 -3.2158 -0.4260 0.9294 H 0 0 0 0 0 0 -2.9432 1.5406 -2.5273 H 0 0 0 0 0 0 0.5476 2.4727 -2.4122 H 0 0 0 0 0 0 -2.1290 3.0199 -3.5837 H 0 0 0 0 0 0 1.3382 2.3218 -4.4659 H 0 0 0 0 0 0 2.3738 3.3010 -6.4752 H 0 0 0 0 0 0 1.0664 4.8269 -7.9282 H 0 0 0 0 0 0 -2.4594 7.0198 -6.3378 H 0 0 0 0 0 0 -0.0388 8.4635 -8.6481 H 0 0 0 0 0 0 1.7680 9.9712 -7.8650 H 0 0 0 0 0 0 0.4111 9.5193 -3.8153 H 0 0 0 0 0 0 -2.1469 7.1667 -4.6591 H 0 0 0 0 0 0 -0.0030 0.4422 2.4549 H 0 0 0 0 0 0 -1.6488 -0.0159 2.8681 H 0 0 0 0 0 0 -0.6862 -1.0559 1.8247 H 0 0 0 0 0 0 -3.4296 3.8961 -4.4877 O 0 5 0 0 0 0 3.1057 11.2388 -6.1736 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 38 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 59 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 35 55 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 38 56 1 0 0 0 38 57 1 0 0 0 38 58 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC04068765 > 6_R_4_14_8_7 > 8_S_10_6_38_9 > -38.1851 > 6.81182e-05 > 1 > 6_R_4_14_8_7 > 8_S_10_6_38_9 $$$$ ZINC04068771 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.4976 8.8441 2.8355 C 0 0 0 0 0 0 1.3896 9.3518 3.5385 C 0 0 0 0 0 0 0.4693 8.4683 4.1375 C 0 0 0 0 0 0 0.6344 7.0669 4.0281 C 0 0 0 0 0 0 1.7569 6.5740 3.3266 C 0 0 0 0 0 0 2.6859 7.4550 2.7425 C 0 0 0 0 0 0 -0.3340 6.1352 4.6506 C 0 0 0 0 0 0 -1.6726 6.2281 4.4638 C 0 0 0 0 0 0 -2.2330 7.1892 3.5774 C 0 0 0 0 0 0 -2.7372 8.0411 2.9691 N 0 0 0 0 0 0 -2.5464 5.3711 5.1929 C 0 0 0 0 0 0 -3.2640 4.7958 5.9051 N 0 0 0 0 0 0 0.2616 5.0871 5.5868 C 0 0 0 0 0 0 0.1357 3.7353 5.0622 N 0 0 0 0 0 0 0.9795 3.2327 4.1404 C 0 0 0 0 0 0 2.2982 2.9547 4.5547 C 0 0 0 0 0 0 3.2377 2.4390 3.6493 C 0 0 0 0 0 0 2.8486 2.1702 2.3274 C 0 0 0 0 0 0 1.5305 2.4368 1.8963 C 0 0 0 0 0 0 0.5792 3.0171 2.7836 C 0 0 0 0 0 0 -0.7845 3.4580 2.2942 C 0 0 0 0 0 0 -1.7462 3.4448 3.0969 O 0 0 0 0 0 0 1.1422 1.9418 0.2038 S 0 0 0 0 0 0 -0.1522 1.2459 0.1541 O 0 0 0 0 0 0 2.3230 1.2934 -0.3931 O 0 0 0 0 0 0 0.9466 3.4246 -0.6380 N 0 0 0 0 0 0 1.8388 4.4291 -0.7134 C 0 0 0 0 0 0 3.1610 4.1931 -1.1472 C 0 0 0 0 0 0 4.0961 5.2458 -1.1905 C 0 0 0 0 0 0 3.7221 6.5547 -0.8184 C 0 0 0 0 0 0 2.3857 6.7959 -0.4307 C 0 0 0 0 0 0 1.4508 5.7435 -0.3612 C 0 0 0 0 0 0 0.1786 6.0163 0.0632 O 0 0 0 0 0 0 4.7374 7.6663 -0.8170 C 0 0 0 0 0 0 4.4051 8.7956 -0.3916 O 0 0 0 0 0 0 3.1962 9.5055 2.3396 H 0 0 0 0 0 0 1.2393 10.4188 3.6004 H 0 0 0 0 0 0 -0.3746 8.8803 4.6696 H 0 0 0 0 0 0 1.9063 5.5140 3.2028 H 0 0 0 0 0 0 3.5257 7.0696 2.1801 H 0 0 0 0 0 0 -0.2585 5.1262 6.5445 H 0 0 0 0 0 0 1.3049 5.3239 5.8016 H 0 0 0 0 0 0 -0.8010 3.5806 4.6516 H 0 0 0 0 0 0 2.5916 3.1432 5.5768 H 0 0 0 0 0 0 4.2484 2.2375 3.9699 H 0 0 0 0 0 0 3.5651 1.7518 1.6364 H 0 0 0 0 0 0 0.0564 3.7713 -0.2636 H 0 0 0 0 0 0 3.4733 3.2044 -1.4440 H 0 0 0 0 0 0 5.1135 5.0592 -1.5019 H 0 0 0 0 0 0 2.0922 7.7968 -0.1491 H 0 0 0 0 0 0 -0.2838 5.2687 0.4820 H 0 0 0 0 0 0 -0.9015 3.9833 1.1641 O 0 5 0 0 0 0 5.8970 7.4207 -1.2222 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 3 0 0 0 11 12 3 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 33 51 1 0 0 0 34 35 2 0 0 0 34 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC04068771 > -34.288 > 8.27144e-05 > 1 $$$$ ZINC04068773 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.9693 1.1464 2.5911 C 0 0 0 0 0 0 1.2483 1.6620 3.6791 C 0 0 0 0 0 0 0.4005 2.7776 3.5153 C 0 0 0 0 0 0 0.2739 3.4146 2.2420 C 0 0 0 0 0 0 0.9825 2.8522 1.1422 C 0 0 0 0 0 0 1.8293 1.7373 1.3251 C 0 0 0 0 0 0 0.8472 3.4739 -0.5466 S 0 0 0 0 0 0 -0.5583 3.7310 -0.8943 O 0 0 0 0 0 0 1.6639 2.6328 -1.4389 O 0 0 0 0 0 0 1.6376 4.9960 -0.4859 N 0 0 0 0 0 0 2.9220 5.2020 -0.1422 C 0 0 0 0 0 0 3.9571 4.6509 -0.9261 C 0 0 0 0 0 0 5.3053 4.8437 -0.5673 C 0 0 0 0 0 0 5.6426 5.5971 0.5773 C 0 0 0 0 0 0 4.6048 6.1615 1.3517 C 0 0 0 0 0 0 3.2524 5.9691 1.0019 C 0 0 0 0 0 0 2.2860 6.5275 1.7942 O 0 0 0 0 0 0 7.0847 5.7912 0.9636 C 0 0 0 0 0 0 7.3558 6.4548 1.9896 O 0 0 0 0 0 0 -0.5310 4.6861 2.0885 C 0 0 0 0 0 0 -1.5532 4.8372 2.7953 O 0 0 0 0 0 0 -0.2486 3.2348 4.6026 N 0 0 0 0 0 0 0.4612 3.7161 5.7798 C 0 0 0 0 0 0 -0.3110 4.8036 6.5389 C 0 0 0 0 0 0 -0.8935 4.4923 7.5799 O 0 0 0 0 0 0 -0.3096 6.1992 6.0051 C 0 0 0 0 0 0 0.4230 6.5743 4.8559 C 0 0 0 0 0 0 0.3846 7.8995 4.3838 C 0 0 0 0 0 0 -0.3789 8.8777 5.0489 C 0 0 0 0 0 0 -1.1237 8.5197 6.2009 C 0 0 0 0 0 0 -1.0711 7.1874 6.6694 C 0 0 0 0 0 0 -1.9413 9.4964 6.9402 N 0 3 0 0 0 0 -1.8737 9.4771 8.1669 O 0 0 0 0 0 0 -2.6823 10.2498 6.3169 O 0 5 0 0 0 0 -0.3316 10.5011 4.4492 Cl 0 0 0 0 0 0 2.6233 0.2982 2.7246 H 0 0 0 0 0 0 1.3481 1.1972 4.6486 H 0 0 0 0 0 0 2.3768 1.3357 0.4854 H 0 0 0 0 0 0 0.9934 5.5416 0.1019 H 0 0 0 0 0 0 3.7233 4.0740 -1.8077 H 0 0 0 0 0 0 6.0958 4.4147 -1.1657 H 0 0 0 0 0 0 4.8612 6.7415 2.2260 H 0 0 0 0 0 0 1.3747 6.2308 1.6200 H 0 0 0 0 0 0 -0.9377 3.9238 4.2497 H 0 0 0 0 0 0 0.6255 2.8773 6.4557 H 0 0 0 0 0 0 1.4468 4.0918 5.5037 H 0 0 0 0 0 0 1.0063 5.8575 4.2952 H 0 0 0 0 0 0 0.9437 8.1585 3.4950 H 0 0 0 0 0 0 -1.6418 6.9221 7.5481 H 0 0 0 0 0 0 7.9737 5.2764 0.2468 O 0 5 0 0 0 0 -0.0651 5.6281 1.4058 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 22 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 38 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 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 35 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 M CHG 4 32 1 34 -1 50 -1 51 -1 M END > ZINC04068773 > -2.8105 > 0.000116105 > 1 $$$$ ZINC04068775 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -3.8123 3.8035 -0.9681 C 0 0 0 0 0 0 -4.6808 3.5332 0.2752 C 0 0 0 0 0 0 -3.9206 2.6792 1.3302 C 0 0 2 0 0 0 -3.7561 1.6915 0.9015 H 0 0 0 0 0 0 -4.7572 2.5196 2.6106 C 0 0 2 0 0 0 -5.5575 1.7968 2.4525 H 0 0 0 0 0 0 -5.3977 3.8307 3.0250 C 0 0 0 0 0 0 -5.8879 3.9910 4.3388 C 0 0 0 0 0 0 -6.4709 5.2106 4.7369 C 0 0 0 0 0 0 -6.5575 6.2758 3.8181 C 0 0 0 0 0 0 -6.0695 6.1169 2.5066 C 0 0 0 0 0 0 -5.4994 4.8963 2.0967 C 0 0 0 0 0 0 -5.0324 4.8127 0.8028 O 0 0 0 0 0 0 -6.9872 5.3693 6.0872 C 0 0 0 0 0 0 -7.4053 5.4964 7.1598 N 0 0 0 0 0 0 -3.8784 2.0042 3.5823 O 0 0 0 0 0 0 -2.6204 3.2664 1.6686 N 0 0 0 0 0 0 -1.3942 2.7758 1.3751 C 0 0 0 0 0 0 -1.2054 1.3742 1.3735 C 0 0 0 0 0 0 0.0364 0.8138 1.0372 C 0 0 0 0 0 0 1.0951 1.6525 0.6574 C 0 0 0 0 0 0 0.9306 3.0535 0.6549 C 0 0 0 0 0 0 -0.2948 3.6428 1.0777 C 0 0 0 0 0 0 -0.4062 5.1412 1.2449 C 0 0 0 0 0 0 -1.4931 5.7008 0.9784 O 0 0 0 0 0 0 2.3085 4.0109 -0.0159 S 0 0 0 0 0 0 3.3645 3.0842 -0.4596 O 0 0 0 0 0 0 1.8150 5.0283 -0.9563 O 0 0 0 0 0 0 2.9552 4.8504 1.3319 N 0 0 0 0 0 0 3.5534 4.2991 2.4020 C 0 0 0 0 0 0 4.7522 3.5733 2.2425 C 0 0 0 0 0 0 5.3912 2.9957 3.3564 C 0 0 0 0 0 0 4.8472 3.1399 4.6505 C 0 0 0 0 0 0 3.6507 3.8754 4.8083 C 0 0 0 0 0 0 3.0021 4.4540 3.6966 C 0 0 0 0 0 0 1.8427 5.1540 3.9007 O 0 0 0 0 0 0 5.5366 2.5201 5.8373 C 0 0 0 0 0 0 5.0398 2.6655 6.9767 O 0 0 0 0 0 0 -5.9836 2.8486 -0.1885 C 0 0 0 0 0 0 -3.4554 2.8763 -1.4152 H 0 0 0 0 0 0 -4.3637 4.3575 -1.7268 H 0 0 0 0 0 0 -2.9367 4.4048 -0.7231 H 0 0 0 0 0 0 -5.7970 3.1740 5.0410 H 0 0 0 0 0 0 -6.9877 7.2205 4.1168 H 0 0 0 0 0 0 -6.1178 6.9375 1.8060 H 0 0 0 0 0 0 -3.0610 2.4504 3.3504 H 0 0 0 0 0 0 -2.5975 4.2934 1.5307 H 0 0 0 0 0 0 -2.0064 0.7083 1.6562 H 0 0 0 0 0 0 0.1727 -0.2568 1.0530 H 0 0 0 0 0 0 2.0397 1.2219 0.3600 H 0 0 0 0 0 0 2.1689 5.4591 1.6023 H 0 0 0 0 0 0 5.1915 3.4579 1.2636 H 0 0 0 0 0 0 6.3079 2.4383 3.2307 H 0 0 0 0 0 0 3.2331 3.9891 5.7979 H 0 0 0 0 0 0 1.3535 5.4268 3.1058 H 0 0 0 0 0 0 -6.6969 2.7219 0.6248 H 0 0 0 0 0 0 -6.4819 3.4439 -0.9537 H 0 0 0 0 0 0 -5.7812 1.8653 -0.6129 H 0 0 0 0 0 0 0.5483 5.7680 1.7625 O 0 5 0 0 0 0 6.5930 1.8731 5.6485 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 14 15 3 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 59 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 35 36 1 0 0 0 36 55 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 39 56 1 0 0 0 39 57 1 0 0 0 39 58 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC04068775 > 3_S_17_2_5_4 > 5_S_16_3_7_6 > -26.2033 > 5.48823e-05 > 1 > 3_S_17_2_5_4 > 5_S_16_3_7_6 $$$$ ZINC04068782 3D Structure written by MMmdl. 70 72 0 0 1 0 999 V2000 -2.4663 -7.0421 0.2249 C 0 0 0 0 0 0 -1.8412 -5.8484 -0.5158 C 0 0 0 0 0 0 -1.6927 -6.1284 -2.0195 C 0 0 0 0 0 0 -2.6210 -4.5566 -0.2681 C 0 0 0 0 0 0 -3.9775 -4.4868 -0.6553 C 0 0 0 0 0 0 -4.7164 -3.3055 -0.4685 C 0 0 0 0 0 0 -4.1069 -2.1816 0.1145 C 0 0 0 0 0 0 -2.7539 -2.2326 0.5204 C 0 0 0 0 0 0 -2.0052 -3.4178 0.3138 C 0 0 0 0 0 0 -0.6904 -3.4731 0.6922 O 0 0 0 0 0 0 -2.1000 -1.1089 1.0887 N 0 0 0 0 0 0 -2.6156 -0.1492 1.8766 C 0 0 0 0 0 0 -3.7890 -0.1319 2.2537 O 0 0 0 0 0 0 -1.6705 0.9807 2.3529 C 0 0 1 0 0 0 -2.1369 1.8915 1.9746 H 0 0 0 0 0 0 -1.6136 1.0795 3.9036 C 0 0 0 0 0 0 -0.9082 -0.1222 4.5663 C 0 0 0 0 0 0 -0.9747 2.3995 4.3717 C 0 0 0 0 0 0 -0.3064 0.9126 1.8317 N 0 0 0 0 0 0 0.1860 1.6245 0.7959 C 0 0 0 0 0 0 0.0960 3.0317 0.8550 C 0 0 0 0 0 0 0.6496 3.8290 -0.1589 C 0 0 0 0 0 0 1.3432 3.2205 -1.2173 C 0 0 0 0 0 0 1.4479 1.8149 -1.2906 C 0 0 0 0 0 0 0.8104 0.9875 -0.3225 C 0 0 0 0 0 0 0.7286 -0.5115 -0.5094 C 0 0 0 0 0 0 0.5965 -0.9925 -1.6544 O 0 0 0 0 0 0 2.5187 1.1662 -2.5925 S 0 0 0 0 0 0 3.1214 2.2926 -3.3260 O 0 0 0 0 0 0 3.3950 0.1164 -2.0509 O 0 0 0 0 0 0 1.4521 0.4023 -3.6955 N 0 0 0 0 0 0 0.4896 1.0013 -4.4176 C 0 0 0 0 0 0 0.8311 1.9808 -5.3732 C 0 0 0 0 0 0 -0.1692 2.6100 -6.1387 C 0 0 0 0 0 0 -1.5270 2.2659 -5.9675 C 0 0 0 0 0 0 -1.8650 1.2780 -5.0150 C 0 0 0 0 0 0 -0.8691 0.6459 -4.2411 C 0 0 0 0 0 0 -1.2458 -0.3018 -3.3269 O 0 0 0 0 0 0 -2.5909 2.9422 -6.7911 C 0 0 0 0 0 0 -3.7881 2.6169 -6.6277 O 0 0 0 0 0 0 -3.4736 -7.2586 -0.1293 H 0 0 0 0 0 0 -1.8654 -7.9414 0.0918 H 0 0 0 0 0 0 -2.5241 -6.8390 1.2947 H 0 0 0 0 0 0 -0.8317 -5.7354 -0.1213 H 0 0 0 0 0 0 -2.6577 -6.2758 -2.5034 H 0 0 0 0 0 0 -1.1996 -5.2899 -2.5144 H 0 0 0 0 0 0 -1.0869 -7.0163 -2.1979 H 0 0 0 0 0 0 -4.4529 -5.3380 -1.1170 H 0 0 0 0 0 0 -5.7470 -3.2521 -0.7849 H 0 0 0 0 0 0 -4.6815 -1.2750 0.2304 H 0 0 0 0 0 0 -0.1939 -2.6461 0.5497 H 0 0 0 0 0 0 -1.0962 -1.0691 0.9049 H 0 0 0 0 0 0 -2.6422 1.0877 4.2693 H 0 0 0 0 0 0 0.1414 -0.1806 4.2761 H 0 0 0 0 0 0 -0.9471 -0.0505 5.6527 H 0 0 0 0 0 0 -1.3784 -1.0653 4.2859 H 0 0 0 0 0 0 -1.4965 3.2574 3.9477 H 0 0 0 0 0 0 -1.0125 2.4927 5.4566 H 0 0 0 0 0 0 0.0709 2.4629 4.0684 H 0 0 0 0 0 0 0.0204 -0.0561 1.7168 H 0 0 0 0 0 0 -0.3930 3.5080 1.6913 H 0 0 0 0 0 0 0.5714 4.9044 -0.1090 H 0 0 0 0 0 0 1.8102 3.8336 -1.9737 H 0 0 0 0 0 0 1.0808 -0.3750 -3.1335 H 0 0 0 0 0 0 1.8637 2.2530 -5.5286 H 0 0 0 0 0 0 0.0946 3.3614 -6.8686 H 0 0 0 0 0 0 -2.9035 1.0116 -4.8832 H 0 0 0 0 0 0 -0.5585 -0.6120 -2.7163 H 0 0 0 0 0 0 0.5853 -1.2464 0.4984 O 0 5 0 0 0 0 -2.2443 3.8156 -7.6201 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 48 1 0 0 0 6 7 1 0 0 0 6 49 1 0 0 0 7 8 2 0 0 0 7 50 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 51 1 0 0 0 11 12 1 0 0 0 11 52 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 53 1 0 0 0 17 54 1 0 0 0 17 55 1 0 0 0 17 56 1 0 0 0 18 57 1 0 0 0 18 58 1 0 0 0 18 59 1 0 0 0 19 20 1 0 0 0 19 60 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 61 1 0 0 0 22 23 1 0 0 0 22 62 1 0 0 0 23 24 2 0 0 0 23 63 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 69 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 64 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 65 1 0 0 0 34 35 1 0 0 0 34 66 1 0 0 0 35 36 2 0 0 0 35 39 1 0 0 0 36 37 1 0 0 0 36 67 1 0 0 0 37 38 1 0 0 0 38 68 1 0 0 0 39 40 2 0 0 0 39 70 1 0 0 0 M CHG 2 69 -1 70 -1 M END > ZINC04068782 > 14_R_19_12_16_15 > -71.1255 > 7.84959e-05 > 1 > 14_R_19_12_16_15 $$$$ ZINC04068797 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.2139 -3.8199 -0.3276 C 0 0 0 0 0 0 1.0356 -3.4083 1.0026 C 0 0 0 0 0 0 0.8900 -2.0380 1.3297 C 0 0 0 0 0 0 0.9669 -1.0530 0.2946 C 0 0 0 0 0 0 1.0723 -1.4943 -1.0547 C 0 0 0 0 0 0 1.2135 -2.8650 -1.3551 C 0 0 0 0 0 0 0.9325 -0.3827 -2.4725 S 0 0 0 0 0 0 0.9875 -1.1772 -3.7121 O 0 0 0 0 0 0 -0.1824 0.5567 -2.2791 O 0 0 0 0 0 0 2.3750 0.5450 -2.4431 N 0 0 0 0 0 0 3.6254 0.0852 -2.6241 C 0 0 0 0 0 0 3.9878 -0.5109 -3.8502 C 0 0 0 0 0 0 5.2969 -0.9885 -4.0531 C 0 0 0 0 0 0 6.2694 -0.8715 -3.0372 C 0 0 0 0 0 0 5.9059 -0.2653 -1.8134 C 0 0 0 0 0 0 4.5952 0.2120 -1.6006 C 0 0 0 0 0 0 4.2923 0.7893 -0.3961 O 0 0 0 0 0 0 7.6679 -1.3830 -3.2616 C 0 0 0 0 0 0 8.5155 -1.2639 -2.3485 O 0 0 0 0 0 0 0.9751 0.4221 0.6208 C 0 0 0 0 0 0 0.2627 0.8414 1.5603 O 0 0 0 0 0 0 0.7028 -1.6652 2.6185 N 0 0 0 0 0 0 0.2872 -2.4217 3.7065 C 0 0 0 0 0 0 0.1807 -1.9917 4.9827 C 0 0 0 0 0 0 0.5067 -0.6183 5.4155 C 0 0 0 0 0 0 1.3502 -0.4123 6.5307 C 0 0 0 0 0 0 1.6649 0.8921 6.9608 C 0 0 0 0 0 0 1.1437 2.0054 6.2762 C 0 0 0 0 0 0 0.3092 1.8121 5.1607 C 0 0 0 0 0 0 -0.0128 0.5075 4.7390 C 0 0 0 0 0 0 1.4399 3.2571 6.7005 F 0 0 0 0 0 0 -0.3172 -2.7749 6.0138 N 0 0 0 0 0 0 -1.1047 -3.8801 5.6455 O 0 0 0 0 0 0 1.3375 -4.8664 -0.5609 H 0 0 0 0 0 0 1.0411 -4.1655 1.7700 H 0 0 0 0 0 0 1.3172 -3.1825 -2.3820 H 0 0 0 0 0 0 2.2816 1.0611 -1.5565 H 0 0 0 0 0 0 3.2645 -0.6018 -4.6457 H 0 0 0 0 0 0 5.5706 -1.4467 -4.9923 H 0 0 0 0 0 0 6.6487 -0.1722 -1.0348 H 0 0 0 0 0 0 3.3525 0.9727 -0.2267 H 0 0 0 0 0 0 0.6539 -0.6395 2.6895 H 0 0 0 0 0 0 0.0311 -3.4378 3.4542 H 0 0 0 0 0 0 1.7744 -1.2610 7.0464 H 0 0 0 0 0 0 2.3162 1.0434 7.8076 H 0 0 0 0 0 0 -0.0757 2.6594 4.6125 H 0 0 0 0 0 0 -0.6499 0.3796 3.8745 H 0 0 0 0 0 0 -0.6769 -2.2928 6.8272 H 0 0 0 0 0 0 -1.6335 -3.5720 4.9202 H 0 0 0 0 0 0 7.9439 -1.9158 -4.3616 O 0 5 0 0 0 0 1.7844 1.1715 0.0256 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 22 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 36 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 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 20 21 2 0 0 0 20 51 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 32 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 32 33 1 0 0 0 32 48 1 0 0 0 33 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC04068797 > -26.4734 > 3.83993e-05 > 1 $$$$ ZINC04068844 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 4.8530 0.2490 3.7537 C 0 0 0 0 0 0 5.3169 -0.5198 2.6751 C 0 0 0 0 0 0 4.4189 -1.0165 1.7050 C 0 0 0 0 0 0 3.0157 -0.7614 1.8216 C 0 0 0 0 0 0 2.5774 0.0921 2.8742 C 0 0 0 0 0 0 3.4886 0.5681 3.8414 C 0 0 0 0 0 0 0.8952 0.7439 2.9859 S 0 0 0 0 0 0 0.4474 1.2186 1.6677 O 0 0 0 0 0 0 0.8113 1.6596 4.1371 O 0 0 0 0 0 0 -0.0866 -0.6049 3.3840 N 0 0 0 0 0 0 -0.0668 -1.3122 4.5272 C 0 0 0 0 0 0 -0.3537 -0.6816 5.7561 C 0 0 0 0 0 0 -0.3597 -1.4214 6.9543 C 0 0 0 0 0 0 -0.0877 -2.8060 6.9449 C 0 0 0 0 0 0 0.1946 -3.4359 5.7116 C 0 0 0 0 0 0 0.2069 -2.7010 4.5070 C 0 0 0 0 0 0 0.4831 -3.3569 3.3365 O 0 0 0 0 0 0 -0.1061 -3.5924 8.2293 C 0 0 0 0 0 0 0.1248 -4.8220 8.1963 O 0 0 0 0 0 0 2.0231 -1.3966 0.8723 C 0 0 0 0 0 0 2.3707 -1.6029 -0.3136 O 0 0 0 0 0 0 4.9192 -1.7272 0.6720 N 0 0 0 0 0 0 6.0395 -1.2970 -0.1456 C 0 0 0 0 0 0 6.3366 -2.3332 -1.2425 C 0 0 1 0 0 0 5.4472 -2.3730 -1.8755 H 0 0 0 0 0 0 7.5231 -1.9807 -2.1649 C 0 0 0 0 0 0 8.3094 -3.2969 -2.3340 C 0 0 1 0 0 0 8.7056 -3.3990 -3.3450 H 0 0 0 0 0 0 9.4532 -3.4211 -1.3003 C 0 0 0 0 0 0 8.9459 -3.2304 0.1466 C 0 0 0 0 0 0 7.6012 -3.9489 0.3987 C 0 0 2 0 0 0 7.8009 -5.0133 0.5306 H 0 0 0 0 0 0 6.6043 -3.7869 -0.7799 C 0 0 2 0 0 0 5.6693 -4.3012 -0.5493 H 0 0 0 0 0 0 7.2611 -4.3714 -2.0316 C 0 0 0 0 0 0 7.0367 -3.5005 1.6079 O 0 0 0 0 0 0 5.5439 0.6100 4.5001 H 0 0 0 0 0 0 6.3705 -0.7479 2.6117 H 0 0 0 0 0 0 3.1376 1.1961 4.6466 H 0 0 0 0 0 0 0.0323 -1.2088 2.5574 H 0 0 0 0 0 0 -0.5810 0.3726 5.7873 H 0 0 0 0 0 0 -0.5806 -0.9357 7.8935 H 0 0 0 0 0 0 0.4018 -4.4959 5.7008 H 0 0 0 0 0 0 0.6324 -2.8005 2.5535 H 0 0 0 0 0 0 4.0888 -1.9401 0.0856 H 0 0 0 0 0 0 5.7791 -0.3427 -0.6062 H 0 0 0 0 0 0 6.9159 -1.1121 0.4725 H 0 0 0 0 0 0 7.1459 -1.6284 -3.1257 H 0 0 0 0 0 0 8.1464 -1.1838 -1.7577 H 0 0 0 0 0 0 10.2380 -2.6948 -1.5127 H 0 0 0 0 0 0 9.9150 -4.4046 -1.3935 H 0 0 0 0 0 0 8.8356 -2.1647 0.3411 H 0 0 0 0 0 0 9.6933 -3.5775 0.8603 H 0 0 0 0 0 0 7.6882 -5.3618 -1.8696 H 0 0 0 0 0 0 6.5368 -4.4516 -2.8440 H 0 0 0 0 0 0 6.2654 -2.9661 1.3892 H 0 0 0 0 0 0 -0.3567 -2.9904 9.2994 O 0 5 0 0 0 0 0.9305 -1.8200 1.3172 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 57 1 0 0 0 20 21 2 0 0 0 20 58 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 33 1 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 27 28 1 0 0 0 27 35 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 36 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 36 56 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC04068844 > 24_S_23_33_26_25 > 27_R_35_26_29_28 > 31_R_36_33_30_32 > 33_R_31_24_35_34 > 0.438426 > 5.6486e-05 > 1 > 24_S_23_33_26_25 > 27_R_35_26_29_28 > 31_R_36_33_30_32 > 33_R_31_24_35_34 $$$$ ZINC04068846 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 3.1729 3.0584 3.6904 C 0 0 0 0 0 0 2.5010 4.1938 4.1694 C 0 0 0 0 0 0 1.4629 4.7877 3.4180 C 0 0 0 0 0 0 1.0952 4.2500 2.1444 C 0 0 0 0 0 0 1.7432 3.0597 1.7077 C 0 0 0 0 0 0 2.7847 2.4866 2.4685 C 0 0 0 0 0 0 1.2399 2.1415 0.2360 S 0 0 0 0 0 0 -0.2243 2.0116 0.1894 O 0 0 0 0 0 0 2.0678 0.9283 0.1187 O 0 0 0 0 0 0 1.6914 3.1475 -1.0784 N 0 0 0 0 0 0 2.9407 3.5172 -1.4118 C 0 0 0 0 0 0 3.8971 2.5420 -1.7648 C 0 0 0 0 0 0 5.2053 2.9209 -2.1229 C 0 0 0 0 0 0 5.5787 4.2816 -2.1428 C 0 0 0 0 0 0 4.6158 5.2568 -1.7987 C 0 0 0 0 0 0 3.3044 4.8853 -1.4342 C 0 0 0 0 0 0 2.4089 5.8684 -1.1069 O 0 0 0 0 0 0 6.9791 4.6802 -2.5276 C 0 0 0 0 0 0 7.2863 5.8934 -2.5421 O 0 0 0 0 0 0 0.0666 4.9396 1.2745 C 0 0 0 0 0 0 -0.8956 5.5216 1.8293 O 0 0 0 0 0 0 0.8294 5.8696 3.9182 N 0 0 0 0 0 0 0.4965 6.1222 5.3155 C 0 0 0 0 0 0 -1.0186 6.3865 5.5490 C 0 0 0 0 0 0 -1.2327 6.7562 7.0417 C 0 0 0 0 0 0 -2.6032 6.8455 7.4132 O 0 0 0 0 0 0 -1.5198 7.5619 4.6594 C 0 0 0 0 0 0 -0.6610 8.6906 4.7159 O 0 0 0 0 0 0 -1.8226 5.1085 5.2006 C 0 0 0 0 0 0 -1.3458 3.5571 6.3709 Br 0 0 0 0 0 0 3.9739 2.6182 4.2644 H 0 0 0 0 0 0 2.8042 4.6188 5.1137 H 0 0 0 0 0 0 3.2803 1.5951 2.1142 H 0 0 0 0 0 0 1.0757 3.9620 -0.9458 H 0 0 0 0 0 0 3.6324 1.4960 -1.7686 H 0 0 0 0 0 0 5.9360 2.1715 -2.3902 H 0 0 0 0 0 0 4.8978 6.2993 -1.8155 H 0 0 0 0 0 0 1.5768 5.5754 -0.6981 H 0 0 0 0 0 0 0.0596 6.0596 3.2526 H 0 0 0 0 0 0 0.8157 5.2829 5.9325 H 0 0 0 0 0 0 1.0826 6.9783 5.6504 H 0 0 0 0 0 0 -0.7523 6.0191 7.6855 H 0 0 0 0 0 0 -0.7481 7.7094 7.2589 H 0 0 0 0 0 0 -2.6490 7.0451 8.3345 H 0 0 0 0 0 0 -1.5961 7.2520 3.6162 H 0 0 0 0 0 0 -2.5251 7.8638 4.9542 H 0 0 0 0 0 0 0.0982 8.4647 4.1894 H 0 0 0 0 0 0 -2.8921 5.2849 5.3056 H 0 0 0 0 0 0 -1.6522 4.8063 4.1649 H 0 0 0 0 0 0 7.8004 3.7812 -2.8232 O 0 5 0 0 0 0 0.2657 5.0330 0.0411 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 22 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 33 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 20 21 2 0 0 0 20 51 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 27 1 0 0 0 24 29 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 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC04068846 > -0.48531 > 7.09147e-05 > 1 $$$$ ZINC04068853 3D Structure written by MMmdl. 63 67 0 0 1 0 999 V2000 -1.9227 5.0807 -0.1151 C 0 0 0 0 0 0 -1.0441 4.7865 0.9453 C 0 0 0 0 0 0 -0.5905 3.4666 1.1384 C 0 0 0 0 0 0 -1.0237 2.4290 0.2847 C 0 0 0 0 0 0 -1.8837 2.7375 -0.7942 C 0 0 0 0 0 0 -2.3382 4.0570 -0.9883 C 0 0 0 0 0 0 -0.5081 1.0312 0.4959 C 0 0 0 0 0 0 0.7054 0.8516 0.5873 O 0 0 0 0 0 0 -1.4115 0.0378 0.6107 N 0 0 0 0 0 0 -2.8687 0.1539 0.7317 C 0 0 0 0 0 0 -3.2751 -1.2861 1.0791 C 0 0 2 0 0 0 -4.3299 -1.5113 0.9211 H 0 0 0 0 0 0 -2.7664 -1.6225 2.4973 C 0 0 0 0 0 0 -1.2252 -1.6627 2.3159 C 0 0 2 0 0 0 -0.7313 -0.8825 2.8967 H 0 0 0 0 0 0 -1.0801 -1.3796 0.8033 C 0 0 1 0 0 0 -0.1222 -1.6798 0.3740 H 0 0 0 0 0 0 -2.3054 -2.0967 0.2318 C 0 0 2 0 0 0 -2.3295 -3.1621 0.4764 H 0 0 0 0 0 0 -2.4554 -1.9373 -1.1710 O 0 0 0 0 0 0 -0.6488 -2.9474 2.6774 N 0 0 0 0 0 0 -0.7937 -3.6025 3.8478 C 0 0 0 0 0 0 -0.7737 -2.8597 5.0483 C 0 0 0 0 0 0 -0.9548 -3.4961 6.2861 C 0 0 0 0 0 0 -1.2065 -4.8770 6.3252 C 0 0 0 0 0 0 -1.2491 -5.6325 5.1334 C 0 0 0 0 0 0 -0.9870 -5.0197 3.8751 C 0 0 0 0 0 0 -0.8986 -5.8467 2.6097 C 0 0 0 0 0 0 -0.3240 -6.9600 2.6429 O 0 0 0 0 0 0 -1.7771 -7.3517 5.3054 S 0 0 0 0 0 0 -2.0435 -7.6318 6.7272 O 0 0 0 0 0 0 -2.8160 -7.6662 4.3128 O 0 0 0 0 0 0 -0.3978 -8.2831 4.8919 N 0 0 0 0 0 0 0.7690 -8.3313 5.5583 C 0 0 0 0 0 0 0.8036 -8.7871 6.8928 C 0 0 0 0 0 0 2.0232 -8.8539 7.5934 C 0 0 0 0 0 0 3.2311 -8.4747 6.9701 C 0 0 0 0 0 0 3.1944 -8.0266 5.6303 C 0 0 0 0 0 0 1.9758 -7.9523 4.9227 C 0 0 0 0 0 0 1.9919 -7.5111 3.6261 O 0 0 0 0 0 0 4.5322 -8.5531 7.7244 C 0 0 0 0 0 0 5.5927 -8.2201 7.1491 O 0 0 0 0 0 0 -2.2685 6.0928 -0.2653 H 0 0 0 0 0 0 -0.7119 5.5716 1.6087 H 0 0 0 0 0 0 0.0934 3.2423 1.9456 H 0 0 0 0 0 0 -2.1874 1.9610 -1.4823 H 0 0 0 0 0 0 -2.9994 4.2824 -1.8123 H 0 0 0 0 0 0 -3.1658 0.8697 1.4989 H 0 0 0 0 0 0 -3.3147 0.4498 -0.2173 H 0 0 0 0 0 0 -3.0738 -0.8825 3.2359 H 0 0 0 0 0 0 -3.1626 -2.5891 2.8145 H 0 0 0 0 0 0 -1.9072 -2.5986 -1.5711 H 0 0 0 0 0 0 -0.7367 -3.6692 1.9411 H 0 0 0 0 0 0 -0.6000 -1.7949 5.0257 H 0 0 0 0 0 0 -0.9214 -2.9250 7.2012 H 0 0 0 0 0 0 -1.3859 -5.3607 7.2737 H 0 0 0 0 0 0 -0.2622 -8.0380 3.9005 H 0 0 0 0 0 0 -0.1048 -9.0953 7.3868 H 0 0 0 0 0 0 2.0462 -9.2021 8.6157 H 0 0 0 0 0 0 4.1175 -7.7377 5.1497 H 0 0 0 0 0 0 1.1281 -7.3209 3.2227 H 0 0 0 0 0 0 -1.2885 -5.3434 1.5292 O 0 5 0 0 0 0 4.5155 -8.9523 8.9120 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 2 3 2 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 3 45 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 46 1 0 0 0 6 47 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 62 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 39 2 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 41 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 39 40 1 0 0 0 40 61 1 0 0 0 41 42 2 0 0 0 41 63 1 0 0 0 M CHG 2 62 -1 63 -1 M END > ZINC04068853 > 11_S_18_10_13_12 > 14_R_21_16_13_15 > 16_S_9_18_14_17 > 18_R_20_16_11_19 > 29.5413 > 6.34056e-05 > 1 > 11_S_18_10_13_12 > 14_R_21_16_13_15 > 16_S_9_18_14_17 > 18_R_20_16_11_19 $$$$ ZINC04068859 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -2.3918 2.8494 -2.4334 C 0 0 0 0 0 0 -2.7957 2.6567 -0.9691 C 0 0 2 0 0 0 -2.4788 1.6598 -0.6596 H 0 0 0 0 0 0 -4.3195 2.8195 -0.7589 C 0 0 0 0 0 0 -4.6754 2.8418 0.6766 N 0 0 0 0 0 0 -3.8546 3.8103 1.4162 C 0 0 0 0 0 0 -2.3580 3.5312 1.1828 C 0 0 1 0 0 0 -2.0999 2.5290 1.5303 H 0 0 0 0 0 0 -2.0915 3.6388 -0.2081 O 0 0 0 0 0 0 -1.4612 4.5407 1.9036 C 0 0 0 0 0 0 -4.9327 1.3252 1.4647 S 0 0 0 0 0 0 -3.8089 0.4408 1.1383 O 0 0 0 0 0 0 -5.2443 1.6320 2.8684 O 0 0 0 0 0 0 -6.4757 0.6942 0.6951 C 0 0 0 0 0 0 -6.2199 -0.0137 -0.5541 N 0 0 0 0 0 0 -7.0396 -0.0932 -1.6253 C 0 0 0 0 0 0 -8.4292 0.0700 -1.4195 C 0 0 0 0 0 0 -9.3286 0.0299 -2.4963 C 0 0 0 0 0 0 -8.8395 -0.1325 -3.8013 C 0 0 0 0 0 0 -7.4564 -0.2883 -4.0308 C 0 0 0 0 0 0 -6.5382 -0.3287 -2.9437 C 0 0 0 0 0 0 -5.0816 -0.6425 -3.1858 C 0 0 0 0 0 0 -4.7824 -1.5660 -3.9792 O 0 0 0 0 0 0 -6.9388 -0.3210 -5.7612 S 0 0 0 0 0 0 -8.1254 -0.1601 -6.6195 O 0 0 0 0 0 0 -5.7859 0.5684 -5.9684 O 0 0 0 0 0 0 -6.3863 -1.9244 -6.0163 N 0 0 0 0 0 0 -7.1331 -3.0408 -5.9555 C 0 0 0 0 0 0 -8.1987 -3.2257 -6.8611 C 0 0 0 0 0 0 -8.9892 -4.3897 -6.8062 C 0 0 0 0 0 0 -8.7236 -5.3933 -5.8504 C 0 0 0 0 0 0 -7.6476 -5.2108 -4.9526 C 0 0 0 0 0 0 -6.8534 -4.0454 -4.9981 C 0 0 0 0 0 0 -5.8256 -3.9139 -4.1027 O 0 0 0 0 0 0 -9.5753 -6.6341 -5.7952 C 0 0 0 0 0 0 -9.3203 -7.5122 -4.9407 O 0 0 0 0 0 0 -1.3185 2.7134 -2.5598 H 0 0 0 0 0 0 -2.8904 2.1188 -3.0720 H 0 0 0 0 0 0 -2.6540 3.8435 -2.7930 H 0 0 0 0 0 0 -4.6477 3.7553 -1.2093 H 0 0 0 0 0 0 -4.8630 2.0367 -1.2799 H 0 0 0 0 0 0 -4.0935 3.7766 2.4789 H 0 0 0 0 0 0 -4.1031 4.8146 1.0736 H 0 0 0 0 0 0 -1.6631 5.5572 1.5661 H 0 0 0 0 0 0 -1.6154 4.5016 2.9817 H 0 0 0 0 0 0 -0.4106 4.3264 1.7078 H 0 0 0 0 0 0 -6.9134 0.0010 1.4112 H 0 0 0 0 0 0 -7.1451 1.5421 0.5697 H 0 0 0 0 0 0 -5.2243 -0.0819 -0.8275 H 0 0 0 0 0 0 -8.8244 0.2068 -0.4251 H 0 0 0 0 0 0 -10.3887 0.1394 -2.3253 H 0 0 0 0 0 0 -9.5255 -0.1293 -4.6352 H 0 0 0 0 0 0 -5.5718 -1.9745 -5.3874 H 0 0 0 0 0 0 -8.4158 -2.4755 -7.6057 H 0 0 0 0 0 0 -9.8072 -4.5263 -7.4984 H 0 0 0 0 0 0 -7.4401 -5.9785 -4.2217 H 0 0 0 0 0 0 -5.3928 -3.0441 -4.0603 H 0 0 0 0 0 0 -4.2152 -0.0422 -2.5128 O 0 5 0 0 0 0 -10.5207 -6.7510 -6.6092 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 58 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 59 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC04068859 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > -73.9349 > 0.000119733 > 1 > 2_R_9_4_1_3 > 7_S_9_6_10_8 $$$$ ZINC04068881 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -4.3918 11.2023 4.5635 C 0 0 0 0 0 0 -4.7409 10.0043 5.2491 O 0 0 0 0 0 0 -3.7637 9.0433 5.4155 C 0 0 0 0 0 0 -4.0969 7.8186 6.0246 C 0 0 0 0 0 0 -3.0793 6.8581 6.1850 C 0 0 0 0 0 0 -1.7728 7.1559 5.7403 C 0 0 0 0 0 0 -1.5499 8.4013 5.1236 C 0 0 0 0 0 0 -2.5166 9.3320 4.9815 N 0 0 0 0 0 0 -0.6770 6.2570 5.8406 N 0 0 0 0 0 0 -0.5158 5.2286 6.6921 C 0 0 0 0 0 0 -1.3292 4.9386 7.5691 O 0 0 0 0 0 0 0.7585 4.3789 6.5690 C 0 0 0 0 0 0 1.5824 4.6175 5.3883 N 0 0 0 0 0 0 1.3120 4.1385 4.1531 C 0 0 0 0 0 0 1.0529 2.7581 4.0062 C 0 0 0 0 0 0 0.7559 2.2133 2.7469 C 0 0 0 0 0 0 0.6760 3.0567 1.6271 C 0 0 0 0 0 0 0.9155 4.4413 1.7561 C 0 0 0 0 0 0 1.2858 4.9996 3.0119 C 0 0 0 0 0 0 1.6476 6.4601 3.1372 C 0 0 0 0 0 0 1.3295 7.0559 4.1937 O 0 0 0 0 0 0 0.6104 5.4420 0.2846 S 0 0 0 0 0 0 -0.2118 6.6116 0.6295 O 0 0 0 0 0 0 0.1771 4.5622 -0.8145 O 0 0 0 0 0 0 2.1554 6.0363 -0.1663 N 0 0 0 0 0 0 3.2122 5.3046 -0.5615 C 0 0 0 0 0 0 3.1245 4.4993 -1.7165 C 0 0 0 0 0 0 4.2298 3.7371 -2.1415 C 0 0 0 0 0 0 5.4449 3.7729 -1.4248 C 0 0 0 0 0 0 5.5330 4.5882 -0.2741 C 0 0 0 0 0 0 4.4289 5.3510 0.1610 C 0 0 0 0 0 0 4.5642 6.1232 1.2840 O 0 0 0 0 0 0 6.6236 2.9569 -1.8855 C 0 0 0 0 0 0 7.6924 3.0087 -1.2364 O 0 0 0 0 0 0 -5.5149 7.5394 6.4914 C 0 0 0 0 0 0 -5.6330 6.3219 7.0237 F 0 0 0 0 0 0 -5.8746 8.4273 7.4192 F 0 0 0 0 0 0 -6.3638 7.6208 5.4665 F 0 0 0 0 0 0 -3.6171 11.7550 5.0972 H 0 0 0 0 0 0 -4.0455 10.9937 3.5499 H 0 0 0 0 0 0 -5.2676 11.8458 4.4892 H 0 0 0 0 0 0 -3.3145 5.9045 6.6300 H 0 0 0 0 0 0 -0.5731 8.6779 4.7565 H 0 0 0 0 0 0 0.1202 6.4765 5.2226 H 0 0 0 0 0 0 0.4772 3.3288 6.6394 H 0 0 0 0 0 0 1.3716 4.5841 7.4465 H 0 0 0 0 0 0 1.7857 5.6207 5.2754 H 0 0 0 0 0 0 1.1051 2.1003 4.8604 H 0 0 0 0 0 0 0.5754 1.1544 2.6417 H 0 0 0 0 0 0 0.4146 2.6444 0.6639 H 0 0 0 0 0 0 2.3928 6.6523 0.6228 H 0 0 0 0 0 0 2.2105 4.4646 -2.2888 H 0 0 0 0 0 0 4.1589 3.1197 -3.0251 H 0 0 0 0 0 0 6.4627 4.6195 0.2749 H 0 0 0 0 0 0 3.7458 6.4960 1.6523 H 0 0 0 0 0 0 2.3545 7.0044 2.2599 O 0 5 0 0 0 0 6.4992 2.2463 -2.9099 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC04068881 > -94.7218 > 9.79938e-05 > 1 $$$$ ZINC04068892 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 2.3391 1.7655 3.3109 C 0 0 0 0 0 0 1.5258 2.6288 4.0621 C 0 0 0 0 0 0 0.6048 3.4818 3.4212 C 0 0 0 0 0 0 0.5029 3.5074 1.9953 C 0 0 0 0 0 0 1.2839 2.5735 1.2572 C 0 0 0 0 0 0 2.2054 1.7283 1.9130 C 0 0 0 0 0 0 1.1047 2.3271 -0.5223 S 0 0 0 0 0 0 -0.3182 2.2895 -0.8924 O 0 0 0 0 0 0 1.9839 1.2239 -0.9468 O 0 0 0 0 0 0 1.7640 3.7486 -1.2183 N 0 0 0 0 0 0 3.0414 4.1568 -1.1235 C 0 0 0 0 0 0 4.0728 3.3749 -1.6838 C 0 0 0 0 0 0 5.4151 3.7895 -1.5887 C 0 0 0 0 0 0 5.7490 4.9963 -0.9377 C 0 0 0 0 0 0 4.7124 5.7825 -0.3864 C 0 0 0 0 0 0 3.3655 5.3723 -0.4741 C 0 0 0 0 0 0 2.3985 6.1657 0.0835 O 0 0 0 0 0 0 7.1866 5.4326 -0.8367 C 0 0 0 0 0 0 7.4584 6.5062 -0.2539 O 0 0 0 0 0 0 -0.3606 4.5325 1.2921 C 0 0 0 0 0 0 -1.4132 4.9249 1.8505 O 0 0 0 0 0 0 -0.1585 4.2688 4.2021 N 0 0 0 0 0 0 0.3335 5.5831 4.5925 C 0 0 0 0 0 0 -0.7322 6.4536 5.3195 C 0 0 0 0 0 0 -1.9944 6.6403 4.4222 C 0 0 0 0 0 0 -1.7224 7.2661 3.1831 O 0 0 0 0 0 0 -1.1834 5.7717 6.6426 C 0 0 0 0 0 0 -0.1093 5.2154 7.3828 O 0 0 0 0 0 0 -0.0797 7.8296 5.6342 C 0 0 0 0 0 0 -1.0203 8.8315 5.9895 O 0 0 0 0 0 0 3.0493 1.1201 3.8050 H 0 0 0 0 0 0 1.6103 2.6371 5.1385 H 0 0 0 0 0 0 2.8076 1.0420 1.3363 H 0 0 0 0 0 0 1.1050 4.4708 -0.8968 H 0 0 0 0 0 0 3.8401 2.4515 -2.1916 H 0 0 0 0 0 0 6.2036 3.1869 -2.0154 H 0 0 0 0 0 0 4.9654 6.7076 0.1106 H 0 0 0 0 0 0 1.5007 5.7957 0.1148 H 0 0 0 0 0 0 -0.9410 4.4785 3.5610 H 0 0 0 0 0 0 1.2297 5.4724 5.2037 H 0 0 0 0 0 0 0.6593 6.1007 3.6873 H 0 0 0 0 0 0 -2.4683 5.6803 4.2133 H 0 0 0 0 0 0 -2.7511 7.2260 4.9437 H 0 0 0 0 0 0 -1.5645 6.5525 2.5411 H 0 0 0 0 0 0 -1.7304 6.4767 7.2698 H 0 0 0 0 0 0 -1.8718 4.9553 6.4205 H 0 0 0 0 0 0 0.2947 4.5782 6.8051 H 0 0 0 0 0 0 0.6582 7.7268 6.4307 H 0 0 0 0 0 0 0.4608 8.1918 4.7578 H 0 0 0 0 0 0 -1.5077 9.0152 5.1945 H 0 0 0 0 0 0 8.0727 4.7036 -1.3397 O 0 5 0 0 0 0 0.0674 5.0911 0.2572 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 22 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 33 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 20 21 2 0 0 0 20 52 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 27 1 0 0 0 24 29 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 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC04068892 > 14.7686 > 8.35909e-05 > 1 $$$$ ZINC04068895 3D Structure written by MMmdl. 63 65 0 0 1 0 999 V2000 1.5665 10.9448 7.5792 C 0 0 0 0 0 0 1.4742 9.9667 8.7577 C 0 0 0 0 0 0 0.1525 9.3435 8.8517 N 0 0 0 0 0 0 -0.7579 10.0648 9.7409 C 0 0 0 0 0 0 -0.7499 9.4859 11.1614 C 0 0 0 0 0 0 -0.1993 8.2229 8.1541 C 0 0 0 0 0 0 -1.4395 7.5763 8.3787 C 0 0 0 0 0 0 -1.8028 6.4205 7.6598 C 0 0 0 0 0 0 -0.9377 5.8665 6.6919 C 0 0 0 0 0 0 0.3008 6.5067 6.4576 C 0 0 0 0 0 0 0.6603 7.6626 7.1774 C 0 0 0 0 0 0 -1.3586 4.6379 5.9506 C 0 0 0 0 0 0 -2.4522 4.0952 6.1339 O 0 0 0 0 0 0 -0.3406 4.0164 4.9811 C 0 0 0 0 0 0 -0.8782 2.9693 4.1194 N 0 0 0 0 0 0 -0.0770 2.5272 3.1330 C 0 0 0 0 0 0 0.7680 1.4410 3.4378 C 0 0 0 0 0 0 1.6931 0.9677 2.4941 C 0 0 0 0 0 0 1.7741 1.5837 1.2346 C 0 0 0 0 0 0 0.9321 2.6702 0.9115 C 0 0 0 0 0 0 -0.0053 3.1692 1.8590 C 0 0 0 0 0 0 -0.8590 4.3762 1.5517 C 0 0 0 0 0 0 -2.0440 4.3864 1.9521 O 0 0 0 0 0 0 1.1239 3.3599 -0.7442 S 0 0 0 0 0 0 -0.1856 3.5428 -1.3877 O 0 0 0 0 0 0 2.1769 2.6173 -1.4589 O 0 0 0 0 0 0 1.7684 4.9259 -0.4582 N 0 0 0 0 0 0 2.9432 5.1976 0.1389 C 0 0 0 0 0 0 4.1488 4.7952 -0.4731 C 0 0 0 0 0 0 5.3876 5.0641 0.1409 C 0 0 0 0 0 0 5.4438 5.7455 1.3754 C 0 0 0 0 0 0 4.2360 6.1561 1.9817 C 0 0 0 0 0 0 2.9912 5.8882 1.3755 C 0 0 0 0 0 0 1.8536 6.3018 2.0155 O 0 0 0 0 0 0 6.7696 6.0274 2.0312 C 0 0 0 0 0 0 6.7903 6.6277 3.1294 O 0 0 0 0 0 0 2.5594 11.3910 7.5239 H 0 0 0 0 0 0 1.3780 10.4470 6.6277 H 0 0 0 0 0 0 0.8422 11.7530 7.6778 H 0 0 0 0 0 0 1.6986 10.4974 9.6839 H 0 0 0 0 0 0 2.2487 9.2026 8.6805 H 0 0 0 0 0 0 -0.4762 11.1181 9.7795 H 0 0 0 0 0 0 -1.7676 10.0615 9.3292 H 0 0 0 0 0 0 -1.0514 8.4386 11.1695 H 0 0 0 0 0 0 0.2449 9.5463 11.6028 H 0 0 0 0 0 0 -1.4351 10.0347 11.8069 H 0 0 0 0 0 0 -2.1406 7.9464 9.1082 H 0 0 0 0 0 0 -2.7587 5.9552 7.8540 H 0 0 0 0 0 0 0.9979 6.1380 5.7186 H 0 0 0 0 0 0 1.6134 8.1087 6.9406 H 0 0 0 0 0 0 0.4998 3.6249 5.5538 H 0 0 0 0 0 0 0.0441 4.8082 4.3365 H 0 0 0 0 0 0 -1.6875 3.3998 3.6498 H 0 0 0 0 0 0 0.7148 0.9787 4.4124 H 0 0 0 0 0 0 2.3461 0.1442 2.7392 H 0 0 0 0 0 0 2.4916 1.2272 0.5107 H 0 0 0 0 0 0 0.9810 5.3936 0.0138 H 0 0 0 0 0 0 4.1296 4.2760 -1.4191 H 0 0 0 0 0 0 6.3086 4.7508 -0.3287 H 0 0 0 0 0 0 4.2767 6.6795 2.9255 H 0 0 0 0 0 0 1.0120 6.0073 1.6245 H 0 0 0 0 0 0 -0.3231 5.3892 1.0430 O 0 5 0 0 0 0 7.8171 5.6493 1.4575 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 47 1 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 11 50 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 55 1 0 0 0 19 20 2 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 62 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 1 0 0 0 34 61 1 0 0 0 35 36 2 0 0 0 35 63 1 0 0 0 M CHG 2 62 -1 63 -1 M END > ZINC04068895 > -7.68874 > 8.14403e-05 > 1 $$$$ ZINC04068911 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.7379 -1.3162 3.6942 C 0 0 0 0 0 0 -1.8915 -0.4280 3.0125 C 0 0 0 0 0 0 -2.0874 -0.1563 1.6410 C 0 0 0 0 0 0 -3.1421 -0.7987 0.9194 C 0 0 0 0 0 0 -4.0416 -1.6273 1.6491 C 0 0 0 0 0 0 -3.8205 -1.8998 3.0165 C 0 0 0 0 0 0 -5.5822 -2.2663 0.9541 S 0 0 0 0 0 0 -6.3132 -2.9996 2.0020 O 0 0 0 0 0 0 -6.2791 -1.2047 0.2119 O 0 0 0 0 0 0 -5.1017 -3.4422 -0.1978 N 0 0 0 0 0 0 -4.4735 -4.6048 0.0499 C 0 0 0 0 0 0 -5.0868 -5.5826 0.8608 C 0 0 0 0 0 0 -4.4436 -6.8105 1.1087 C 0 0 0 0 0 0 -3.1802 -7.0862 0.5438 C 0 0 0 0 0 0 -2.5712 -6.1070 -0.2733 C 0 0 0 0 0 0 -3.2070 -4.8725 -0.5230 C 0 0 0 0 0 0 -2.5768 -3.9556 -1.3221 O 0 0 0 0 0 0 -2.5017 -8.4045 0.8073 C 0 0 0 0 0 0 -1.3860 -8.6315 0.2876 O 0 0 0 0 0 0 -3.2856 -0.6194 -0.5763 C 0 0 0 0 0 0 -3.6136 -1.5978 -1.2861 O 0 0 0 0 0 0 -1.2705 0.7334 1.0404 N 0 0 0 0 0 0 -1.0646 2.0926 1.5276 C 0 0 2 0 0 0 -1.7967 2.2625 2.3179 H 0 0 0 0 0 0 -1.3815 3.0916 0.3851 C 0 0 0 0 0 0 -1.2704 4.5674 0.8072 C 0 0 0 0 0 0 -0.0447 4.7781 1.6350 C 0 0 0 0 0 0 0.7040 3.7481 2.2589 C 0 0 0 0 0 0 1.7162 4.2820 2.9044 N 0 0 0 0 0 0 1.6008 5.6648 2.6924 O 0 0 0 0 0 0 0.4835 5.9486 1.8934 N 0 0 0 0 0 0 0.3435 2.3377 2.1501 C 0 0 0 0 0 0 1.0465 1.4155 2.5694 O 0 0 0 0 0 0 -2.5703 -1.5335 4.7381 H 0 0 0 0 0 0 -1.0694 0.0281 3.5439 H 0 0 0 0 0 0 -4.4984 -2.5485 3.5509 H 0 0 0 0 0 0 -4.5935 -2.8727 -0.8894 H 0 0 0 0 0 0 -6.0592 -5.4014 1.2918 H 0 0 0 0 0 0 -4.9156 -7.5575 1.7301 H 0 0 0 0 0 0 -1.6049 -6.3160 -0.7084 H 0 0 0 0 0 0 -2.9656 -3.0654 -1.3489 H 0 0 0 0 0 0 -1.5775 0.7402 0.0526 H 0 0 0 0 0 0 -2.3782 2.9048 -0.0197 H 0 0 0 0 0 0 -0.6902 2.9058 -0.4392 H 0 0 0 0 0 0 -2.1526 4.8445 1.3848 H 0 0 0 0 0 0 -1.2630 5.2080 -0.0751 H 0 0 0 0 0 0 -3.0777 -9.2408 1.5413 O 0 5 0 0 0 0 -2.9410 0.4723 -1.0862 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 22 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 36 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 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 31 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 32 33 2 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC04068911 > 23_R_22_32_25_24 > -6.14739 > 6.51733e-05 > 1 > 23_R_22_32_25_24 $$$$ ZINC04068915 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.0655 -5.1623 0.9646 C 0 0 0 0 0 0 1.2250 -4.2913 0.2544 C 0 0 0 0 0 0 1.7595 -3.3366 -0.6408 C 0 0 0 0 0 0 3.1728 -3.2561 -0.8385 C 0 0 0 0 0 0 4.0077 -4.1685 -0.1335 C 0 0 0 0 0 0 3.4536 -5.1019 0.7677 C 0 0 0 0 0 0 5.7985 -4.2361 -0.3455 S 0 0 0 0 0 0 6.3463 -5.3077 0.5044 O 0 0 0 0 0 0 6.1513 -4.2036 -1.7728 O 0 0 0 0 0 0 6.3502 -2.7650 0.3438 N 0 0 0 0 0 0 6.2146 -2.4019 1.6317 C 0 0 0 0 0 0 6.9029 -3.1174 2.6333 C 0 0 0 0 0 0 6.7698 -2.7573 3.9883 C 0 0 0 0 0 0 5.9492 -1.6728 4.3654 C 0 0 0 0 0 0 5.2654 -0.9541 3.3594 C 0 0 0 0 0 0 5.3917 -1.3091 2.0001 C 0 0 0 0 0 0 4.6973 -0.5850 1.0681 O 0 0 0 0 0 0 5.8089 -1.2931 5.8158 C 0 0 0 0 0 0 5.0732 -0.3290 6.1252 O 0 0 0 0 0 0 3.7646 -2.1849 -1.7236 C 0 0 0 0 0 0 4.7511 -1.5321 -1.3139 O 0 0 0 0 0 0 0.9260 -2.4913 -1.2914 N 0 0 0 0 0 0 -0.4273 -2.0689 -0.9529 C 0 0 2 0 0 0 -1.0124 -2.9885 -0.9315 H 0 0 0 0 0 0 -1.0615 -1.1732 -2.0544 C 0 0 0 0 0 0 -0.9851 0.3633 -1.8463 C 0 0 1 0 0 0 -1.6918 0.8296 -2.5331 H 0 0 0 0 0 0 -1.3722 0.7508 -0.4117 C 0 0 0 0 0 0 -0.3810 0.0944 0.5579 C 0 0 1 0 0 0 -0.6607 0.3541 1.5793 H 0 0 0 0 0 0 -0.5304 -1.4282 0.4511 C 0 0 0 0 0 0 -0.8219 -2.0783 1.4527 O 0 0 0 0 0 0 1.0576 0.6239 0.3139 C 0 0 0 0 0 0 1.5190 0.7720 -1.1630 C 0 0 1 0 0 0 2.0847 -0.1035 -1.4725 H 0 0 0 0 0 0 0.3833 0.9689 -2.1792 C 0 0 0 0 0 0 0.5225 1.6220 -3.2126 O 0 0 0 0 0 0 2.7860 2.3123 -1.2753 Br 0 0 0 0 0 0 1.6465 -5.8723 1.6612 H 0 0 0 0 0 0 0.1607 -4.3555 0.4216 H 0 0 0 0 0 0 4.1009 -5.7737 1.3115 H 0 0 0 0 0 0 5.9484 -2.0670 -0.2988 H 0 0 0 0 0 0 7.5370 -3.9488 2.3659 H 0 0 0 0 0 0 7.2960 -3.3091 4.7535 H 0 0 0 0 0 0 4.6372 -0.1235 3.6458 H 0 0 0 0 0 0 4.7687 -0.8908 0.1481 H 0 0 0 0 0 0 1.4447 -2.0084 -2.0419 H 0 0 0 0 0 0 -0.6522 -1.4353 -3.0320 H 0 0 0 0 0 0 -2.1178 -1.4353 -2.1171 H 0 0 0 0 0 0 -2.3925 0.4321 -0.1943 H 0 0 0 0 0 0 -1.3566 1.8350 -0.2881 H 0 0 0 0 0 0 1.1218 1.6036 0.7869 H 0 0 0 0 0 0 1.7829 0.0071 0.8488 H 0 0 0 0 0 0 6.4349 -1.9568 6.6746 O 0 5 0 0 0 0 3.1358 -1.8474 -2.7529 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 41 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 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 36 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 33 1 0 0 0 31 32 2 0 0 0 33 34 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 38 1 0 0 0 36 37 2 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC04068915 > 23_R_22_31_25_24 > 26_R_36_25_28_27 > 29_R_31_33_28_30 > 34_S_38_36_33_35 > -19.9048 > 7.27647e-05 > 1 > 23_R_22_31_25_24 > 26_R_36_25_28_27 > 29_R_31_33_28_30 > 34_S_38_36_33_35 $$$$ ZINC04068917 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.5657 -1.2649 1.6526 C 0 0 0 0 0 0 2.3599 -0.7811 1.1199 C 0 0 0 0 0 0 2.2511 0.5610 0.7017 C 0 0 0 0 0 0 3.3545 1.4569 0.8319 C 0 0 0 0 0 0 4.5799 0.9378 1.3338 C 0 0 0 0 0 0 4.6750 -0.4080 1.7499 C 0 0 0 0 0 0 6.0832 1.9255 1.4615 S 0 0 0 0 0 0 7.1811 1.0752 1.9536 O 0 0 0 0 0 0 6.2862 2.7280 0.2460 O 0 0 0 0 0 0 5.7322 3.0174 2.7352 N 0 0 0 0 0 0 5.4728 2.6569 4.0040 C 0 0 0 0 0 0 6.5119 2.1347 4.8010 C 0 0 0 0 0 0 6.2571 1.7140 6.1204 C 0 0 0 0 0 0 4.9591 1.8101 6.6660 C 0 0 0 0 0 0 3.9224 2.3461 5.8689 C 0 0 0 0 0 0 4.1692 2.7690 4.5459 C 0 0 0 0 0 0 3.1263 3.2598 3.8069 O 0 0 0 0 0 0 4.6897 1.3411 8.0712 C 0 0 0 0 0 0 3.5255 1.4114 8.5249 O 0 0 0 0 0 0 3.1963 2.9278 0.5211 C 0 0 0 0 0 0 3.6371 3.7684 1.3398 O 0 0 0 0 0 0 1.0724 0.9753 0.1994 N 0 0 0 0 0 0 -0.1138 1.1626 1.0121 C 0 0 1 0 0 0 -0.2899 0.2379 1.5641 H 0 0 0 0 0 0 0.0936 2.2870 2.0264 C 0 0 0 0 0 0 -0.5595 3.4653 1.9836 C 0 0 0 0 0 0 -1.5645 3.8008 0.8811 C 0 0 1 0 0 0 -1.4324 4.8551 0.6329 H 0 0 0 0 0 0 -1.2749 2.9342 -0.3612 C 0 0 0 0 0 0 -1.3097 1.4505 0.0772 C 0 0 2 0 0 0 -1.2452 0.8085 -0.8034 H 0 0 0 0 0 0 -2.6233 1.1204 0.7744 C 0 0 0 0 0 0 -3.4068 2.0748 1.3101 C 0 0 0 0 0 0 -3.0406 3.5509 1.2977 C 0 0 1 0 0 0 -3.6954 4.0395 0.5754 H 0 0 0 0 0 0 -3.4844 4.3556 3.0640 Br 0 0 0 0 0 0 -3.0547 -0.2379 0.7657 C 0 0 0 0 0 0 -3.4614 -1.3220 0.7438 N 0 0 0 0 0 0 -0.2235 4.5109 2.8955 C 0 0 0 0 0 0 -0.0521 5.4059 3.6118 N 0 0 0 0 0 0 3.6419 -2.2900 1.9818 H 0 0 0 0 0 0 1.5117 -1.4435 1.0326 H 0 0 0 0 0 0 5.6055 -0.7795 2.1528 H 0 0 0 0 0 0 4.9736 3.5814 2.3268 H 0 0 0 0 0 0 7.5089 2.0436 4.3973 H 0 0 0 0 0 0 7.0531 1.3061 6.7260 H 0 0 0 0 0 0 2.9286 2.4224 6.2855 H 0 0 0 0 0 0 3.3398 3.5318 2.8990 H 0 0 0 0 0 0 1.3109 1.8660 -0.2710 H 0 0 0 0 0 0 0.8439 2.1279 2.7905 H 0 0 0 0 0 0 -2.0052 3.1253 -1.1474 H 0 0 0 0 0 0 -0.2991 3.1873 -0.7821 H 0 0 0 0 0 0 -4.3489 1.8067 1.7663 H 0 0 0 0 0 0 5.6420 0.8851 8.7458 O 0 5 0 0 0 0 2.4746 3.2638 -0.4468 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 22 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 43 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 44 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 37 38 3 0 0 0 39 40 3 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC04068917 > 23_S_22_30_25_24 > 27_R_34_26_29_28 > 30_R_23_32_29_31 > 34_R_36_27_33_35 > -27.8535 > 0.000118912 > 1 > 23_S_22_30_25_24 > 27_R_34_26_29_28 > 30_R_23_32_29_31 > 34_R_36_27_33_35 $$$$ ZINC04068920 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -0.6440 7.4469 1.8760 C 0 0 0 0 0 0 0.1075 7.0299 3.1400 C 0 0 0 0 0 0 -0.8318 6.4903 4.0629 O 0 0 0 0 0 0 -0.3293 6.1839 5.3273 C 0 0 0 0 0 0 0.6409 4.9901 5.2448 C 0 0 0 0 0 0 0.1547 3.9282 4.3764 N 0 0 0 0 0 0 1.0062 3.1280 3.7012 C 0 0 0 0 0 0 1.9743 2.4382 4.4637 C 0 0 0 0 0 0 2.9476 1.6396 3.8444 C 0 0 0 0 0 0 2.9557 1.5204 2.4464 C 0 0 0 0 0 0 1.9916 2.1924 1.6650 C 0 0 0 0 0 0 1.0029 3.0152 2.2754 C 0 0 0 0 0 0 0.0233 3.7877 1.4268 C 0 0 0 0 0 0 -1.1782 3.8248 1.7663 O 0 0 0 0 0 0 2.0995 1.9321 -0.1184 S 0 0 0 0 0 0 0.7775 1.6259 -0.6846 O 0 0 0 0 0 0 3.2264 1.0276 -0.4071 O 0 0 0 0 0 0 2.5640 3.4694 -0.7308 N 0 0 0 0 0 0 3.7003 4.1316 -0.4437 C 0 0 0 0 0 0 4.9499 3.5626 -0.7685 C 0 0 0 0 0 0 6.1462 4.2445 -0.4718 C 0 0 0 0 0 0 6.1154 5.5121 0.1476 C 0 0 0 0 0 0 4.8632 6.0862 0.4597 C 0 0 0 0 0 0 3.6607 5.4082 0.1704 C 0 0 0 0 0 0 2.4770 6.0122 0.4997 O 0 0 0 0 0 0 7.3967 6.2361 0.4665 C 0 0 0 0 0 0 7.3418 7.3573 1.0203 O 0 0 0 0 0 0 -1.3472 5.8328 6.2099 O 0 0 0 0 0 0 -2.3345 6.8366 6.3739 C 0 0 0 0 0 0 -3.3386 6.3550 7.4224 C 0 0 0 0 0 0 -1.3887 8.2118 2.0890 H 0 0 0 0 0 0 0.0463 7.8323 1.1256 H 0 0 0 0 0 0 -1.1564 6.5895 1.4368 H 0 0 0 0 0 0 0.6150 7.8947 3.5686 H 0 0 0 0 0 0 0.8710 6.2958 2.8816 H 0 0 0 0 0 0 0.1814 7.0565 5.7396 H 0 0 0 0 0 0 0.8195 4.6109 6.2510 H 0 0 0 0 0 0 1.5961 5.3533 4.8623 H 0 0 0 0 0 0 -0.5981 4.2594 3.7575 H 0 0 0 0 0 0 1.9767 2.5308 5.5393 H 0 0 0 0 0 0 3.6895 1.1279 4.4379 H 0 0 0 0 0 0 3.7079 0.9126 1.9666 H 0 0 0 0 0 0 1.7318 4.0392 -0.5209 H 0 0 0 0 0 0 4.9998 2.5986 -1.2507 H 0 0 0 0 0 0 7.1009 3.8032 -0.7180 H 0 0 0 0 0 0 4.8363 7.0579 0.9302 H 0 0 0 0 0 0 1.6846 5.4456 0.4606 H 0 0 0 0 0 0 -1.8777 7.7737 6.6950 H 0 0 0 0 0 0 -2.8491 7.0244 5.4301 H 0 0 0 0 0 0 -2.8465 6.1703 8.3769 H 0 0 0 0 0 0 -4.1239 7.0937 7.5798 H 0 0 0 0 0 0 -3.8089 5.4250 7.1017 H 0 0 0 0 0 0 0.4575 4.4636 0.4624 O 0 5 0 0 0 0 8.4854 5.6922 0.1689 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 53 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 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC04068920 > -30.5355 > 8.86984e-05 > 1 $$$$ ZINC04068923 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -2.2356 1.9492 5.6072 C 0 0 0 0 0 0 -0.7644 2.1416 5.9910 C 0 0 0 0 0 0 0.1670 1.2806 5.1260 C 0 0 0 0 0 0 -0.4524 3.5066 5.7871 O 0 0 0 0 0 0 0.4357 4.1513 6.5617 C 0 0 0 0 0 0 0.9483 3.6958 7.5883 O 0 0 0 0 0 0 0.7705 5.5668 6.0220 C 0 0 0 0 0 0 1.8410 6.2591 6.8965 C 0 0 0 0 0 0 -0.5109 6.4205 6.0831 C 0 0 0 0 0 0 1.1811 5.5153 4.6153 N 0 0 0 0 0 0 2.0158 4.6284 4.0190 C 0 0 0 0 0 0 3.3166 4.4441 4.5386 C 0 0 0 0 0 0 4.1868 3.4900 3.9903 C 0 0 0 0 0 0 3.7472 2.6773 2.9353 C 0 0 0 0 0 0 2.4563 2.8480 2.3932 C 0 0 0 0 0 0 1.5932 3.8727 2.8769 C 0 0 0 0 0 0 0.2854 4.1698 2.1747 C 0 0 0 0 0 0 -0.6890 4.5725 2.8493 O 0 0 0 0 0 0 1.9506 1.6221 1.1651 S 0 0 0 0 0 0 0.5977 1.1271 1.4627 O 0 0 0 0 0 0 3.0393 0.6459 0.9846 O 0 0 0 0 0 0 1.8480 2.4899 -0.3103 N 0 0 0 0 0 0 2.8621 3.0811 -0.9659 C 0 0 0 0 0 0 3.9398 2.3084 -1.4469 C 0 0 0 0 0 0 4.9991 2.9174 -2.1469 C 0 0 0 0 0 0 4.9960 4.3082 -2.3860 C 0 0 0 0 0 0 3.9111 5.0784 -1.9098 C 0 0 0 0 0 0 2.8480 4.4766 -1.2035 C 0 0 0 0 0 0 1.8196 5.2661 -0.7619 O 0 0 0 0 0 0 6.1301 4.9522 -3.1392 C 0 0 0 0 0 0 6.1033 6.1863 -3.3458 O 0 0 0 0 0 0 -2.5438 0.9112 5.7258 H 0 0 0 0 0 0 -2.8841 2.5693 6.2254 H 0 0 0 0 0 0 -2.4010 2.2338 4.5661 H 0 0 0 0 0 0 -0.6403 1.8730 7.0411 H 0 0 0 0 0 0 1.2127 1.4472 5.3846 H 0 0 0 0 0 0 -0.0446 0.2191 5.2474 H 0 0 0 0 0 0 0.0468 1.5253 4.0697 H 0 0 0 0 0 0 2.2252 7.1572 6.4129 H 0 0 0 0 0 0 1.4246 6.5555 7.8593 H 0 0 0 0 0 0 2.6845 5.6091 7.1218 H 0 0 0 0 0 0 -1.2930 6.0134 5.4384 H 0 0 0 0 0 0 -0.9144 6.4703 7.0947 H 0 0 0 0 0 0 -0.3205 7.4407 5.7493 H 0 0 0 0 0 0 0.3175 5.4212 4.0493 H 0 0 0 0 0 0 3.6758 5.0515 5.3504 H 0 0 0 0 0 0 5.1810 3.3674 4.3919 H 0 0 0 0 0 0 4.3998 1.9128 2.5411 H 0 0 0 0 0 0 1.0847 3.1532 -0.1122 H 0 0 0 0 0 0 3.9582 1.2414 -1.2876 H 0 0 0 0 0 0 5.8236 2.3231 -2.5128 H 0 0 0 0 0 0 3.9048 6.1429 -2.0929 H 0 0 0 0 0 0 1.1927 4.8547 -0.1427 H 0 0 0 0 0 0 0.2394 4.1307 0.9226 O 0 5 0 0 0 0 7.0723 4.2300 -3.5404 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 54 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC04068923 > -33.0802 > 8.07216e-05 > 1 $$$$ ZINC04068924 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -0.4126 8.4093 6.0382 C 0 0 0 0 0 0 -0.8550 7.5070 4.8675 C 0 0 0 0 0 0 -0.1541 7.9783 3.5846 C 0 0 0 0 0 0 -2.3806 7.5560 4.6446 C 0 0 0 0 0 0 -0.4029 6.1629 5.0429 O 0 0 0 0 0 0 -0.7997 5.3393 6.0386 C 0 0 0 0 0 0 -1.4968 5.6353 7.0114 O 0 0 0 0 0 0 -0.2692 3.9194 5.8496 C 0 0 0 0 0 0 -0.6912 3.3527 4.5766 N 0 0 0 0 0 0 0.1550 2.8745 3.6436 C 0 0 0 0 0 0 1.1085 1.9178 4.0537 C 0 0 0 0 0 0 2.0106 1.3637 3.1328 C 0 0 0 0 0 0 1.9370 1.7383 1.7820 C 0 0 0 0 0 0 0.9837 2.6861 1.3506 C 0 0 0 0 0 0 0.1075 3.3131 2.2826 C 0 0 0 0 0 0 -0.7999 4.4465 1.8544 C 0 0 0 0 0 0 -1.9115 4.5817 2.4151 O 0 0 0 0 0 0 0.9005 2.9618 -0.4331 S 0 0 0 0 0 0 -0.4966 2.9433 -0.8925 O 0 0 0 0 0 0 1.8808 2.0881 -1.1016 O 0 0 0 0 0 0 1.4746 4.5634 -0.6523 N 0 0 0 0 0 0 2.7054 5.0215 -0.3621 C 0 0 0 0 0 0 3.8375 4.4690 -0.9974 C 0 0 0 0 0 0 5.1279 4.9517 -0.7046 C 0 0 0 0 0 0 5.3092 6.0010 0.2216 C 0 0 0 0 0 0 4.1728 6.5594 0.8484 C 0 0 0 0 0 0 2.8777 6.0779 0.5643 C 0 0 0 0 0 0 1.8089 6.6516 1.1984 O 0 0 0 0 0 0 6.6912 6.5142 0.5291 C 0 0 0 0 0 0 6.8261 7.4491 1.3503 O 0 0 0 0 0 0 0.6640 8.3409 6.1971 H 0 0 0 0 0 0 -0.6514 9.4535 5.8377 H 0 0 0 0 0 0 -0.9043 8.1397 6.9721 H 0 0 0 0 0 0 -0.4571 7.3707 2.7307 H 0 0 0 0 0 0 -0.3938 9.0136 3.3455 H 0 0 0 0 0 0 0.9307 7.8962 3.6645 H 0 0 0 0 0 0 -2.9369 7.2522 5.5305 H 0 0 0 0 0 0 -2.7094 8.5601 4.3788 H 0 0 0 0 0 0 -2.6707 6.8886 3.8302 H 0 0 0 0 0 0 -0.6283 3.2902 6.6633 H 0 0 0 0 0 0 0.8189 3.9507 5.9099 H 0 0 0 0 0 0 -1.3637 3.9637 4.0811 H 0 0 0 0 0 0 1.1471 1.6022 5.0853 H 0 0 0 0 0 0 2.7418 0.6387 3.4559 H 0 0 0 0 0 0 2.6088 1.2885 1.0665 H 0 0 0 0 0 0 0.7440 5.1138 -0.1793 H 0 0 0 0 0 0 3.7240 3.6749 -1.7189 H 0 0 0 0 0 0 5.9929 4.5250 -1.1910 H 0 0 0 0 0 0 4.3077 7.3645 1.5556 H 0 0 0 0 0 0 0.9661 6.1689 1.1391 H 0 0 0 0 0 0 -0.3707 5.3031 1.0450 O 0 5 0 0 0 0 7.6706 5.9880 -0.0486 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 51 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC04068924 > -30.4893 > 0.000107077 > 1 $$$$ ZINC04068927 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.7656 1.9201 3.3131 C 0 0 0 0 0 0 1.8901 2.7033 4.0802 C 0 0 0 0 0 0 0.7295 3.2682 3.5061 C 0 0 0 0 0 0 0.4318 3.0511 2.1235 C 0 0 0 0 0 0 1.3107 2.2195 1.3727 C 0 0 0 0 0 0 2.4714 1.6755 1.9633 C 0 0 0 0 0 0 1.0180 1.7664 -0.3503 S 0 0 0 0 0 0 -0.3872 1.3877 -0.5620 O 0 0 0 0 0 0 2.0784 0.8447 -0.7945 O 0 0 0 0 0 0 1.2804 3.2309 -1.2070 N 0 0 0 0 0 0 2.4154 3.9543 -1.2042 C 0 0 0 0 0 0 3.6259 3.3796 -1.6458 C 0 0 0 0 0 0 4.8210 4.1241 -1.6216 C 0 0 0 0 0 0 4.8268 5.4596 -1.1655 C 0 0 0 0 0 0 3.6089 6.0413 -0.7471 C 0 0 0 0 0 0 2.4093 5.2992 -0.7620 C 0 0 0 0 0 0 1.2572 5.9032 -0.3380 O 0 0 0 0 0 0 6.1121 6.2433 -1.1254 C 0 0 0 0 0 0 6.0982 7.4174 -0.6925 O 0 0 0 0 0 0 -0.7451 3.7264 1.4566 C 0 0 0 0 0 0 -1.8223 3.8324 2.0854 O 0 0 0 0 0 0 -0.0602 4.0216 4.2987 N 0 0 0 0 0 0 0.3976 4.9918 5.2843 C 0 0 0 0 0 0 -0.3478 6.3393 5.2094 C 0 0 0 0 0 0 0.2240 7.2025 6.1384 O 0 0 0 0 0 0 -0.8199 8.0724 6.5113 C 0 0 0 0 0 0 -2.0103 7.1218 6.5256 C 0 0 0 0 0 0 -1.6744 6.1310 5.5769 O 0 0 0 0 0 0 -0.2959 6.9994 3.8272 C 0 0 0 0 0 0 0.8481 7.7240 3.4257 C 0 0 0 0 0 0 0.9127 8.3168 2.1481 C 0 0 0 0 0 0 -0.1617 8.1876 1.2380 C 0 0 0 0 0 0 -1.2914 7.4356 1.6298 C 0 0 0 0 0 0 -1.3580 6.8515 2.9092 C 0 0 0 0 0 0 -0.1105 8.8353 -0.0896 N 0 3 0 0 0 0 -1.0714 8.7014 -0.8442 O 0 0 0 0 0 0 0.8425 9.5686 -0.3418 O 0 5 0 0 0 0 3.6562 1.5042 3.7585 H 0 0 0 0 0 0 2.1173 2.8714 5.1219 H 0 0 0 0 0 0 3.1393 1.0659 1.3735 H 0 0 0 0 0 0 0.4788 3.7993 -0.9050 H 0 0 0 0 0 0 3.6483 2.3623 -2.0044 H 0 0 0 0 0 0 5.7479 3.6776 -1.9509 H 0 0 0 0 0 0 3.6076 7.0659 -0.4048 H 0 0 0 0 0 0 0.5317 5.3009 -0.0899 H 0 0 0 0 0 0 -0.9139 4.2915 3.7899 H 0 0 0 0 0 0 0.2816 4.5822 6.2872 H 0 0 0 0 0 0 1.4574 5.1972 5.1296 H 0 0 0 0 0 0 -0.9475 8.8532 5.7594 H 0 0 0 0 0 0 -0.6378 8.5450 7.4763 H 0 0 0 0 0 0 -2.9496 7.6176 6.2808 H 0 0 0 0 0 0 -2.1104 6.6460 7.5015 H 0 0 0 0 0 0 1.6878 7.8162 4.0982 H 0 0 0 0 0 0 1.8014 8.8563 1.8541 H 0 0 0 0 0 0 -2.1027 7.2723 0.9357 H 0 0 0 0 0 0 -2.2163 6.2449 3.1629 H 0 0 0 0 0 0 7.1652 5.6915 -1.5213 O 0 5 0 0 0 0 -0.5830 4.2738 0.3394 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 22 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 40 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 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 57 1 0 0 0 20 21 2 0 0 0 20 58 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 M CHG 4 35 1 37 -1 57 -1 58 -1 M END > ZINC04068927 > -6.51631 > 0.000116315 > 1 $$$$ ZINC04068928 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.8636 11.3368 7.2528 C 0 0 0 0 0 0 -3.9308 10.4997 6.5956 O 0 0 0 0 0 0 -3.8017 9.2187 6.9914 C 0 0 0 0 0 0 -4.4522 8.7323 7.9198 O 0 0 0 0 0 0 -2.7936 8.4607 6.1970 C 0 0 0 0 0 0 -2.5795 7.0911 6.4744 C 0 0 0 0 0 0 -1.6377 6.3480 5.7353 C 0 0 0 0 0 0 -0.8947 6.9630 4.7067 C 0 0 0 0 0 0 -1.1000 8.3280 4.4269 C 0 0 0 0 0 0 -2.0427 9.0723 5.1635 C 0 0 0 0 0 0 0.1364 6.1789 3.9129 C 0 0 0 0 0 0 -0.2313 4.7977 3.6545 N 0 0 0 0 0 0 0.6815 3.9060 3.2204 C 0 0 0 0 0 0 1.7058 3.5373 4.1183 C 0 0 0 0 0 0 2.6987 2.6216 3.7371 C 0 0 0 0 0 0 2.6547 2.0459 2.4573 C 0 0 0 0 0 0 1.6322 2.3948 1.5484 C 0 0 0 0 0 0 0.6475 3.3617 1.8990 C 0 0 0 0 0 0 -0.3678 3.8388 0.8869 C 0 0 0 0 0 0 -1.5238 4.1136 1.2798 O 0 0 0 0 0 0 1.6266 1.4986 -0.0194 S 0 0 0 0 0 0 0.2720 1.0223 -0.3375 O 0 0 0 0 0 0 2.7418 0.5356 -0.0278 O 0 0 0 0 0 0 2.0253 2.6875 -1.1907 N 0 0 0 0 0 0 3.1804 3.3721 -1.2692 C 0 0 0 0 0 0 4.3920 2.6869 -1.4979 C 0 0 0 0 0 0 5.6076 3.3930 -1.5843 C 0 0 0 0 0 0 5.6328 4.7976 -1.4512 C 0 0 0 0 0 0 4.4164 5.4825 -1.2326 C 0 0 0 0 0 0 3.1951 4.7823 -1.1406 C 0 0 0 0 0 0 2.0458 5.4943 -0.9232 O 0 0 0 0 0 0 6.9356 5.5474 -1.5432 C 0 0 0 0 0 0 6.9326 6.7931 -1.4217 O 0 0 0 0 0 0 -5.8751 10.9400 7.1565 H 0 0 0 0 0 0 -4.6238 11.4275 8.3129 H 0 0 0 0 0 0 -4.8438 12.3328 6.8111 H 0 0 0 0 0 0 -3.1434 6.5977 7.2528 H 0 0 0 0 0 0 -1.4859 5.2989 5.9472 H 0 0 0 0 0 0 -0.5365 8.8032 3.6366 H 0 0 0 0 0 0 -2.1806 10.1147 4.9178 H 0 0 0 0 0 0 1.0875 6.2223 4.4442 H 0 0 0 0 0 0 0.2948 6.6669 2.9492 H 0 0 0 0 0 0 -0.9984 4.7604 2.9629 H 0 0 0 0 0 0 1.7300 3.9635 5.1103 H 0 0 0 0 0 0 3.4839 2.3524 4.4268 H 0 0 0 0 0 0 3.4058 1.3258 2.1693 H 0 0 0 0 0 0 1.2110 3.3165 -1.1386 H 0 0 0 0 0 0 4.3965 1.6138 -1.6117 H 0 0 0 0 0 0 6.5340 2.8647 -1.7562 H 0 0 0 0 0 0 4.4323 6.5578 -1.1329 H 0 0 0 0 0 0 1.2492 4.9756 -0.7153 H 0 0 0 0 0 0 0.0047 4.0783 -0.2863 O 0 5 0 0 0 0 7.9900 4.8994 -1.7384 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 4 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 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC04068928 > -24.7678 > 6.11526e-05 > 1 $$$$ ZINC04068932 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.8768 2.9301 3.8670 C 0 0 0 0 0 0 -2.8972 4.0000 4.7941 O 0 0 0 0 0 0 -1.7745 4.2725 5.4733 C 0 0 0 0 0 0 -0.8240 3.4955 5.6007 O 0 0 0 0 0 0 -1.8265 5.6020 6.1219 C 0 0 0 0 0 0 -2.9343 6.3885 6.5501 C 0 0 0 0 0 0 -2.4104 7.5403 7.0635 C 0 0 0 0 0 0 -1.0534 7.5336 6.9712 O 0 0 0 0 0 0 -0.7081 6.3567 6.3724 C 0 0 0 0 0 0 0.7467 6.1761 6.0792 C 0 0 0 0 0 0 0.9870 6.0936 4.6468 N 0 0 0 0 0 0 1.5794 5.0437 4.0363 C 0 0 0 0 0 0 2.7403 4.4968 4.6279 C 0 0 0 0 0 0 3.3657 3.3668 4.0787 C 0 0 0 0 0 0 2.8012 2.7412 2.9564 C 0 0 0 0 0 0 1.6383 3.2671 2.3547 C 0 0 0 0 0 0 1.0477 4.4690 2.8378 C 0 0 0 0 0 0 -0.0938 5.1175 2.0877 C 0 0 0 0 0 0 -0.9959 5.6969 2.7327 O 0 0 0 0 0 0 0.8961 2.2578 1.0523 S 0 0 0 0 0 0 -0.5545 2.1319 1.2658 O 0 0 0 0 0 0 1.6967 1.0334 0.8771 O 0 0 0 0 0 0 1.1075 3.1669 -0.3869 N 0 0 0 0 0 0 2.2751 3.4767 -0.9774 C 0 0 0 0 0 0 3.1228 2.4528 -1.4499 C 0 0 0 0 0 0 4.3402 2.7685 -2.0833 C 0 0 0 0 0 0 4.7285 4.1133 -2.2634 C 0 0 0 0 0 0 3.8736 5.1369 -1.7960 C 0 0 0 0 0 0 2.6541 4.8290 -1.1563 C 0 0 0 0 0 0 1.8605 5.8571 -0.7213 O 0 0 0 0 0 0 6.0297 4.4437 -2.9460 C 0 0 0 0 0 0 6.3510 5.6434 -3.1005 O 0 0 0 0 0 0 -2.1337 3.1147 3.0903 H 0 0 0 0 0 0 -2.6398 1.9856 4.3576 H 0 0 0 0 0 0 -3.8493 2.8349 3.3857 H 0 0 0 0 0 0 -3.9803 6.1336 6.4759 H 0 0 0 0 0 0 -2.8370 8.4321 7.4968 H 0 0 0 0 0 0 1.1014 5.2763 6.5824 H 0 0 0 0 0 0 1.3180 7.0127 6.4813 H 0 0 0 0 0 0 0.1374 6.3112 4.1019 H 0 0 0 0 0 0 3.1655 4.9522 5.5092 H 0 0 0 0 0 0 4.2567 2.9629 4.5339 H 0 0 0 0 0 0 3.2503 1.8419 2.5623 H 0 0 0 0 0 0 0.5450 4.0081 -0.1918 H 0 0 0 0 0 0 2.8416 1.4174 -1.3354 H 0 0 0 0 0 0 4.9876 1.9820 -2.4428 H 0 0 0 0 0 0 4.1668 6.1672 -1.9340 H 0 0 0 0 0 0 1.1118 5.6151 -0.1498 H 0 0 0 0 0 0 -0.0629 5.1508 0.8346 O 0 5 0 0 0 0 6.7565 3.5032 -3.3426 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 M CHG 2 49 -1 50 -1 M END > ZINC04068932 > -34.4357 > 7.62558e-05 > 1 $$$$ ZINC04068934 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.1364 11.9922 10.5224 C 0 0 0 0 0 0 -1.0813 11.1569 10.1182 C 0 0 0 0 0 0 -0.6495 10.0536 9.3456 O 0 0 0 0 0 0 -1.5584 9.1846 8.8621 C 0 0 0 0 0 0 -2.7719 9.2769 9.0707 O 0 0 0 0 0 0 -0.9310 8.1031 8.0526 C 0 0 0 0 0 0 -1.7345 7.1194 7.4096 C 0 0 0 0 0 0 -0.8149 6.3383 6.7659 C 0 0 0 0 0 0 0.4495 6.7739 7.0023 O 0 0 0 0 0 0 0.3645 7.8998 7.8334 N 0 0 0 0 0 0 -1.1245 5.1616 5.9517 C 0 0 0 0 0 0 -2.2736 4.7157 5.8791 O 0 0 0 0 0 0 0.0439 4.4732 5.2315 C 0 0 0 0 0 0 -0.3599 3.3792 4.3551 N 0 0 0 0 0 0 0.5135 2.8270 3.4921 C 0 0 0 0 0 0 1.5577 2.0502 4.0360 C 0 0 0 0 0 0 2.5067 1.4408 3.2002 C 0 0 0 0 0 0 2.3958 1.5828 1.8075 C 0 0 0 0 0 0 1.3546 2.3532 1.2457 C 0 0 0 0 0 0 0.4204 3.0295 2.0805 C 0 0 0 0 0 0 -0.5978 3.9808 1.4959 C 0 0 0 0 0 0 -1.7245 4.0617 2.0344 O 0 0 0 0 0 0 1.2509 2.3532 -0.5573 S 0 0 0 0 0 0 -0.1352 2.1272 -0.9939 O 0 0 0 0 0 0 2.3193 1.4964 -1.1007 O 0 0 0 0 0 0 1.6600 3.9564 -1.0097 N 0 0 0 0 0 0 2.8472 4.5583 -0.8189 C 0 0 0 0 0 0 4.0009 4.0561 -1.4564 C 0 0 0 0 0 0 5.2498 4.6790 -1.2681 C 0 0 0 0 0 0 5.3664 5.8192 -0.4448 C 0 0 0 0 0 0 4.2073 6.3252 0.1856 C 0 0 0 0 0 0 2.9530 5.7049 0.0051 C 0 0 0 0 0 0 1.8615 6.2316 0.6429 O 0 0 0 0 0 0 6.7047 6.4808 -0.2476 C 0 0 0 0 0 0 6.7832 7.4928 0.4846 O 0 0 0 0 0 0 0.8381 11.4010 11.1113 H 0 0 0 0 0 0 0.6657 12.3605 9.6430 H 0 0 0 0 0 0 -0.1626 12.8534 11.1195 H 0 0 0 0 0 0 -1.7789 11.7641 9.5393 H 0 0 0 0 0 0 -1.6089 10.8040 11.0055 H 0 0 0 0 0 0 -2.8081 7.0078 7.4013 H 0 0 0 0 0 0 0.7458 4.1056 5.9792 H 0 0 0 0 0 0 0.5684 5.2248 4.6391 H 0 0 0 0 0 0 -1.1724 3.6817 3.7891 H 0 0 0 0 0 0 1.6303 1.9189 5.1052 H 0 0 0 0 0 0 3.3071 0.8535 3.6235 H 0 0 0 0 0 0 3.1093 1.0934 1.1616 H 0 0 0 0 0 0 0.8843 4.4966 -0.5999 H 0 0 0 0 0 0 3.9341 3.1902 -2.0970 H 0 0 0 0 0 0 6.1319 4.2903 -1.7556 H 0 0 0 0 0 0 4.2934 7.1989 0.8148 H 0 0 0 0 0 0 1.0416 5.7102 0.5976 H 0 0 0 0 0 0 -0.2452 4.7664 0.5845 O 0 5 0 0 0 0 7.7060 5.9964 -0.8246 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 11 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 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 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 21 53 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 33 52 1 0 0 0 34 35 2 0 0 0 34 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC04068934 > 13.5345 > 8.92823e-05 > 1 $$$$ ZINC04068935 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.6668 6.5349 3.6332 C 0 0 0 0 0 0 -4.5760 7.1249 4.5308 C 0 0 0 0 0 0 -4.1109 7.6579 5.7490 C 0 0 0 0 0 0 -2.7436 7.5933 6.0869 C 0 0 0 0 0 0 -1.8354 6.9585 5.2001 C 0 0 0 0 0 0 -2.3017 6.4603 3.9652 C 0 0 0 0 0 0 -0.4487 6.8533 5.4528 N 0 0 0 0 0 0 0.1222 6.1998 6.4775 C 0 0 0 0 0 0 -0.5111 5.7208 7.4186 O 0 0 0 0 0 0 1.6472 6.0161 6.4392 C 0 0 0 0 0 0 2.2469 5.9909 5.1075 N 0 0 0 0 0 0 2.0427 4.9843 4.2280 C 0 0 0 0 0 0 2.3268 3.6645 4.6421 C 0 0 0 0 0 0 2.0917 2.5769 3.7859 C 0 0 0 0 0 0 1.5194 2.7994 2.5232 C 0 0 0 0 0 0 1.2115 4.1096 2.0993 C 0 0 0 0 0 0 1.5257 5.2306 2.9180 C 0 0 0 0 0 0 1.3179 6.6402 2.4175 C 0 0 0 0 0 0 0.9691 7.5143 3.2455 O 0 0 0 0 0 0 0.2794 4.2502 0.5596 S 0 0 0 0 0 0 -0.8653 5.1553 0.7470 O 0 0 0 0 0 0 0.0418 2.9020 0.0160 O 0 0 0 0 0 0 1.3501 5.0210 -0.5367 N 0 0 0 0 0 0 2.5127 4.5309 -1.0019 C 0 0 0 0 0 0 2.5284 3.3350 -1.7500 C 0 0 0 0 0 0 3.7404 2.8215 -2.2504 C 0 0 0 0 0 0 4.9569 3.4985 -2.0193 C 0 0 0 0 0 0 4.9368 4.7008 -1.2772 C 0 0 0 0 0 0 3.7275 5.2195 -0.7686 C 0 0 0 0 0 0 3.7614 6.3873 -0.0537 O 0 0 0 0 0 0 6.2491 2.9457 -2.5598 C 0 0 0 0 0 0 7.3147 3.5662 -2.3461 O 0 0 0 0 0 0 -2.2331 8.3607 7.5524 Cl 0 0 0 0 0 0 -4.0033 6.1442 2.6834 H 0 0 0 0 0 0 -5.6230 7.1866 4.2751 H 0 0 0 0 0 0 -4.8009 8.1382 6.4252 H 0 0 0 0 0 0 -1.6074 6.0196 3.2620 H 0 0 0 0 0 0 0.1604 7.1146 4.6638 H 0 0 0 0 0 0 1.9078 5.1138 6.9919 H 0 0 0 0 0 0 2.0893 6.8459 6.9905 H 0 0 0 0 0 0 2.0362 6.8617 4.5988 H 0 0 0 0 0 0 2.7436 3.4809 5.6208 H 0 0 0 0 0 0 2.3240 1.5729 4.1069 H 0 0 0 0 0 0 1.2929 1.9603 1.8823 H 0 0 0 0 0 0 1.4727 5.9491 -0.1091 H 0 0 0 0 0 0 1.6099 2.8056 -1.9510 H 0 0 0 0 0 0 3.7497 1.9046 -2.8215 H 0 0 0 0 0 0 5.8662 5.2222 -1.1009 H 0 0 0 0 0 0 2.9458 6.6309 0.4151 H 0 0 0 0 0 0 1.6019 6.9285 1.2335 O 0 5 0 0 0 0 6.2194 1.8758 -3.2111 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC04068935 > -50.4335 > 0.000134569 > 1 $$$$ ZINC04068938 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -2.0466 1.4514 5.1399 C 0 0 0 0 0 0 -1.0373 2.0269 6.1362 C 0 0 0 0 0 0 -0.6559 3.3141 5.7013 O 0 0 0 0 0 0 0.3040 3.9847 6.3631 C 0 0 0 0 0 0 0.8520 3.5895 7.3976 O 0 0 0 0 0 0 0.6721 5.3338 5.6874 C 0 0 2 0 0 0 1.8409 6.0407 6.4167 C 0 0 0 0 0 0 -0.5489 6.2782 5.7889 C 0 0 0 0 0 0 -1.0889 6.9328 4.6522 C 0 0 0 0 0 0 -2.1944 7.7964 4.7713 C 0 0 0 0 0 0 -2.7775 8.0325 6.0291 C 0 0 0 0 0 0 -2.2478 7.4048 7.1707 C 0 0 0 0 0 0 -1.1426 6.5401 7.0502 C 0 0 0 0 0 0 1.0542 5.0925 4.2924 N 0 0 0 0 0 0 1.9576 4.2938 3.6681 C 0 0 0 0 0 0 2.8910 3.5367 4.4172 C 0 0 0 0 0 0 3.8247 2.7015 3.7854 C 0 0 0 0 0 0 3.8116 2.5768 2.3891 C 0 0 0 0 0 0 2.8754 3.2965 1.6189 C 0 0 0 0 0 0 1.9631 4.1978 2.2377 C 0 0 0 0 0 0 1.0431 5.0465 1.3898 C 0 0 0 0 0 0 -0.1320 5.2369 1.7778 O 0 0 0 0 0 0 2.8518 2.9195 -0.1485 S 0 0 0 0 0 0 1.4736 2.6878 -0.6065 O 0 0 0 0 0 0 3.8770 1.9008 -0.4357 O 0 0 0 0 0 0 3.3931 4.3590 -0.9096 N 0 0 0 0 0 0 4.6149 4.9109 -0.8052 C 0 0 0 0 0 0 5.7516 4.1997 -1.2438 C 0 0 0 0 0 0 7.0343 4.7732 -1.1490 C 0 0 0 0 0 0 7.2033 6.0712 -0.6219 C 0 0 0 0 0 0 6.0620 6.7849 -0.1917 C 0 0 0 0 0 0 4.7738 6.2159 -0.2793 C 0 0 0 0 0 0 3.7002 6.9488 0.1519 O 0 0 0 0 0 0 8.5777 6.6796 -0.5261 C 0 0 0 0 0 0 8.7034 7.8345 -0.0604 O 0 0 0 0 0 0 -2.9319 2.0840 5.0730 H 0 0 0 0 0 0 -1.6098 1.3873 4.1423 H 0 0 0 0 0 0 -2.3634 0.4519 5.4349 H 0 0 0 0 0 0 -0.1601 1.3811 6.1973 H 0 0 0 0 0 0 -1.4754 2.0881 7.1331 H 0 0 0 0 0 0 2.0570 6.9999 5.9455 H 0 0 0 0 0 0 1.6053 6.2387 7.4618 H 0 0 0 0 0 0 2.7652 5.4697 6.4089 H 0 0 0 0 0 0 -0.6685 6.7928 3.6662 H 0 0 0 0 0 0 -2.5864 8.2754 3.8858 H 0 0 0 0 0 0 -3.6243 8.6965 6.1144 H 0 0 0 0 0 0 -2.6867 7.5867 8.1401 H 0 0 0 0 0 0 -0.7474 6.0716 7.9395 H 0 0 0 0 0 0 0.3259 5.3443 3.6103 H 0 0 0 0 0 0 2.9113 3.5734 5.4929 H 0 0 0 0 0 0 4.5371 2.1424 4.3724 H 0 0 0 0 0 0 4.5101 1.9115 1.9043 H 0 0 0 0 0 0 2.6490 5.0273 -0.6614 H 0 0 0 0 0 0 5.6466 3.2105 -1.6616 H 0 0 0 0 0 0 7.9026 4.2248 -1.4840 H 0 0 0 0 0 0 6.1877 7.7796 0.2100 H 0 0 0 0 0 0 2.8528 6.4764 0.2221 H 0 0 0 0 0 0 1.5077 5.6281 0.3805 O 0 5 0 0 0 0 9.5610 6.0088 -0.9177 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 14 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 58 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC04068938 > 6_S_14_4_8_7 > -18.2975 > 8.72792e-05 > 1 > 6_S_14_4_8_7 $$$$ ZINC04068943 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.9347 -0.9045 0.0374 C 0 0 0 0 0 0 4.4750 -0.4775 1.2931 C 0 0 0 0 0 0 3.4093 0.4450 1.3929 C 0 0 0 0 0 0 2.7909 0.9651 0.2129 C 0 0 0 0 0 0 3.2338 0.4758 -1.0485 C 0 0 0 0 0 0 4.3086 -0.4354 -1.1284 C 0 0 0 0 0 0 2.4328 0.8960 -2.6115 S 0 0 0 0 0 0 3.1019 0.1710 -3.7056 O 0 0 0 0 0 0 0.9710 0.8004 -2.4818 O 0 0 0 0 0 0 2.8062 2.5536 -2.8487 N 0 0 0 0 0 0 4.0354 3.0783 -2.9983 C 0 0 0 0 0 0 4.8427 2.6885 -4.0876 C 0 0 0 0 0 0 6.1326 3.2295 -4.2508 C 0 0 0 0 0 0 6.6354 4.1762 -3.3330 C 0 0 0 0 0 0 5.8194 4.5750 -2.2506 C 0 0 0 0 0 0 4.5281 4.0341 -2.0772 C 0 0 0 0 0 0 3.7799 4.4497 -1.0083 O 0 0 0 0 0 0 8.0172 4.7477 -3.5102 C 0 0 0 0 0 0 8.4416 5.5854 -2.6828 O 0 0 0 0 0 0 1.7171 2.0276 0.3057 C 0 0 0 0 0 0 1.7308 2.9875 -0.4992 O 0 0 0 0 0 0 2.9816 0.8349 2.6110 N 0 0 0 0 0 0 3.1768 0.2187 3.9108 C 0 0 2 0 0 0 4.2505 0.1677 4.0903 H 0 0 0 0 0 0 2.6831 -1.1736 3.9305 C 0 0 0 0 0 0 2.3055 -2.2698 3.9531 N 0 0 0 0 0 0 2.5569 1.0245 5.0458 C 0 0 0 0 0 0 1.3393 1.7192 4.8666 C 0 0 0 0 0 0 0.7760 2.4535 5.9285 C 0 0 0 0 0 0 1.4148 2.5047 7.1886 C 0 0 0 0 0 0 2.6327 1.8063 7.3618 C 0 0 0 0 0 0 3.1985 1.0722 6.3005 C 0 0 0 0 0 0 0.8212 3.2682 8.3057 N 0 3 0 0 0 0 1.4250 3.2957 9.3752 O 0 0 0 0 0 0 -0.2540 3.8316 8.1247 O 0 5 0 0 0 0 5.7570 -1.6001 -0.0333 H 0 0 0 0 0 0 4.9623 -0.8608 2.1758 H 0 0 0 0 0 0 4.6466 -0.7831 -2.0933 H 0 0 0 0 0 0 2.2930 3.0009 -2.0768 H 0 0 0 0 0 0 4.4770 1.9728 -4.8077 H 0 0 0 0 0 0 6.7500 2.9255 -5.0834 H 0 0 0 0 0 0 6.2003 5.3020 -1.5484 H 0 0 0 0 0 0 2.9783 3.9340 -0.8155 H 0 0 0 0 0 0 2.1031 1.3638 2.4842 H 0 0 0 0 0 0 0.8290 1.6998 3.9113 H 0 0 0 0 0 0 -0.1522 2.9820 5.7645 H 0 0 0 0 0 0 3.1396 1.8336 8.3151 H 0 0 0 0 0 0 4.1304 0.5469 6.4506 H 0 0 0 0 0 0 8.7061 4.3642 -4.4839 O 0 5 0 0 0 0 0.9264 1.9942 1.2786 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 22 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 38 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 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 27 1 0 0 0 25 26 3 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 47 1 0 0 0 32 48 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 M CHG 4 33 1 35 -1 49 -1 50 -1 M END > ZINC04068943 > 23_S_22_25_27_24 > -16.9457 > 8.90556e-05 > 1 > 23_S_22_25_27_24 $$$$ ZINC04068946 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.5484 8.5299 3.9665 C 0 0 0 0 0 0 0.1174 7.9605 5.3065 C 0 0 0 0 0 0 0.0258 6.5616 5.4559 C 0 0 0 0 0 0 -0.3881 5.9755 6.6759 C 0 0 0 0 0 0 -0.7154 6.8304 7.7565 C 0 0 0 0 0 0 -0.6132 8.2274 7.6135 C 0 0 0 0 0 0 -0.1979 8.7985 6.3972 C 0 0 0 0 0 0 -0.0841 10.5198 6.2763 Cl 0 0 0 0 0 0 -1.1066 6.3388 8.9583 F 0 0 0 0 0 0 -0.5151 4.4915 6.8013 C 0 0 0 0 0 0 -1.2333 3.9278 7.6292 O 0 0 0 0 0 0 0.3516 3.6205 5.8810 C 0 0 0 0 0 0 -0.3188 3.2371 4.6448 N 0 0 0 0 0 0 0.3608 2.7689 3.5799 C 0 0 0 0 0 0 1.1239 1.5951 3.7557 C 0 0 0 0 0 0 1.8679 1.0589 2.6934 C 0 0 0 0 0 0 1.8330 1.6857 1.4376 C 0 0 0 0 0 0 1.0709 2.8578 1.2411 C 0 0 0 0 0 0 0.3473 3.4434 2.3191 C 0 0 0 0 0 0 -0.3564 4.7720 2.1565 C 0 0 0 0 0 0 -1.3988 4.9853 2.8160 O 0 0 0 0 0 0 1.0427 3.5091 -0.4426 S 0 0 0 0 0 0 -0.3310 3.8503 -0.8413 O 0 0 0 0 0 0 1.8437 2.6317 -1.3139 O 0 0 0 0 0 0 1.9132 4.9844 -0.3363 N 0 0 0 0 0 0 3.2000 5.1232 0.0310 C 0 0 0 0 0 0 4.2211 4.5253 -0.7368 C 0 0 0 0 0 0 5.5713 4.6620 -0.3603 C 0 0 0 0 0 0 5.9252 5.4052 0.7859 C 0 0 0 0 0 0 4.9017 6.0132 1.5464 C 0 0 0 0 0 0 3.5469 5.8771 1.1789 C 0 0 0 0 0 0 2.5934 6.4798 1.9548 O 0 0 0 0 0 0 7.3699 5.5450 1.1864 C 0 0 0 0 0 0 7.6570 6.2073 2.2088 O 0 0 0 0 0 0 -0.0190 9.4239 3.7110 H 0 0 0 0 0 0 1.6097 8.7785 3.9801 H 0 0 0 0 0 0 0.3838 7.8065 3.1665 H 0 0 0 0 0 0 0.2612 5.9438 4.6018 H 0 0 0 0 0 0 -0.8562 8.8653 8.4485 H 0 0 0 0 0 0 0.6280 2.7203 6.4291 H 0 0 0 0 0 0 1.2800 4.1447 5.6506 H 0 0 0 0 0 0 -0.9496 3.9744 4.2846 H 0 0 0 0 0 0 1.1391 1.0989 4.7145 H 0 0 0 0 0 0 2.4556 0.1652 2.8376 H 0 0 0 0 0 0 2.3926 1.2650 0.6155 H 0 0 0 0 0 0 1.2869 5.5553 0.2472 H 0 0 0 0 0 0 3.9757 3.9590 -1.6220 H 0 0 0 0 0 0 6.3509 4.1995 -0.9480 H 0 0 0 0 0 0 5.1704 6.5848 2.4226 H 0 0 0 0 0 0 1.6743 6.2172 1.7724 H 0 0 0 0 0 0 0.2050 5.6910 1.5159 O 0 5 0 0 0 0 8.2452 4.9901 0.4827 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC04068946 > -14.4024 > 0.0001236 > 1 $$$$ ZINC04068950 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.2315 4.3771 -0.2526 C 0 0 0 0 0 0 0.9792 3.7456 -0.3081 C 0 0 0 0 0 0 0.8838 2.3378 -0.2947 C 0 0 0 0 0 0 2.0624 1.5298 -0.2491 C 0 0 0 0 0 0 3.3185 2.1895 -0.1265 C 0 0 0 0 0 0 3.3960 3.5991 -0.1487 C 0 0 0 0 0 0 4.8751 1.3154 0.1465 S 0 0 0 0 0 0 5.9583 2.3009 0.3100 O 0 0 0 0 0 0 4.7050 0.2684 1.1651 O 0 0 0 0 0 0 5.1867 0.5188 -1.3403 N 0 0 0 0 0 0 5.4066 1.1083 -2.5288 C 0 0 0 0 0 0 6.5247 1.9505 -2.7025 C 0 0 0 0 0 0 6.7661 2.5710 -3.9434 C 0 0 0 0 0 0 5.8986 2.3544 -5.0352 C 0 0 0 0 0 0 4.7852 1.5020 -4.8613 C 0 0 0 0 0 0 4.5337 0.8801 -3.6201 C 0 0 0 0 0 0 3.4382 0.0669 -3.5024 O 0 0 0 0 0 0 6.1616 3.0214 -6.3594 C 0 0 0 0 0 0 5.3795 2.8125 -7.3139 O 0 0 0 0 0 0 1.9787 0.0250 -0.3890 C 0 0 0 0 0 0 2.8263 -0.5742 -1.0915 O 0 0 0 0 0 0 -0.3432 1.7838 -0.3389 N 0 0 0 0 0 0 -1.2746 2.0084 -1.4305 C 0 0 0 0 0 0 -2.5153 1.1216 -1.4209 C 0 0 0 0 0 0 -2.6713 0.0834 -0.4681 C 0 0 0 0 0 0 -3.8167 -0.7453 -0.4735 C 0 0 0 0 0 0 -4.8071 -0.5317 -1.4591 C 0 0 0 0 0 0 -4.6615 0.4960 -2.4095 C 0 0 0 0 0 0 -3.5237 1.3236 -2.3917 C 0 0 0 0 0 0 -3.3974 2.5809 -3.5706 Cl 0 0 0 0 0 0 -3.9902 -1.8101 0.5363 N 0 3 0 0 0 0 -3.2898 -1.7890 1.5418 O 0 0 0 0 0 0 -4.8687 -2.6475 0.3417 O 0 5 0 0 0 0 2.2989 5.4541 -0.2709 H 0 0 0 0 0 0 0.0853 4.3488 -0.3576 H 0 0 0 0 0 0 4.3578 4.0845 -0.0769 H 0 0 0 0 0 0 4.4084 -0.1542 -1.3854 H 0 0 0 0 0 0 7.2072 2.1238 -1.8847 H 0 0 0 0 0 0 7.6216 3.2180 -4.0723 H 0 0 0 0 0 0 4.1208 1.3324 -5.6958 H 0 0 0 0 0 0 3.2077 -0.2197 -2.6020 H 0 0 0 0 0 0 -0.1740 0.7745 -0.1759 H 0 0 0 0 0 0 -1.5918 3.0512 -1.4159 H 0 0 0 0 0 0 -0.7467 1.8503 -2.3731 H 0 0 0 0 0 0 -1.9046 -0.0964 0.2739 H 0 0 0 0 0 0 -5.6869 -1.1573 -1.4836 H 0 0 0 0 0 0 -5.4237 0.6531 -3.1577 H 0 0 0 0 0 0 7.1600 3.7707 -6.4675 O 0 5 0 0 0 0 0.9761 -0.5670 0.0742 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 22 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 36 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 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 4 31 1 33 -1 48 -1 49 -1 M END > ZINC04068950 > -16.567 > 0.000112475 > 1 $$$$ ZINC04068951 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -3.3353 4.5457 3.8756 C 0 0 0 0 0 0 -3.8919 5.9268 4.2332 C 0 0 0 0 0 0 -3.2422 6.3941 5.4047 O 0 0 0 0 0 0 -3.8619 7.2339 6.2484 C 0 0 0 0 0 0 -5.0642 7.5058 6.2153 O 0 0 0 0 0 0 -2.9469 7.7061 7.3300 C 0 0 0 0 0 0 -3.4290 7.6520 8.6577 C 0 0 0 0 0 0 -2.6064 8.0181 9.7396 C 0 0 0 0 0 0 -1.2903 8.4528 9.5040 C 0 0 0 0 0 0 -0.8041 8.5373 8.1859 C 0 0 0 0 0 0 -1.6202 8.1729 7.0893 C 0 0 0 0 0 0 -1.0874 8.4003 5.7152 C 0 0 0 0 0 0 -1.6750 9.0761 4.8723 O 0 0 0 0 0 0 0.2703 7.7623 5.4004 C 0 0 0 0 0 0 0.3499 7.2406 4.0421 N 0 0 0 0 0 0 0.7902 6.0166 3.6757 C 0 0 0 0 0 0 1.8003 5.4056 4.4541 C 0 0 0 0 0 0 2.2684 4.1181 4.1491 C 0 0 0 0 0 0 1.6964 3.4083 3.0825 C 0 0 0 0 0 0 0.6849 3.9970 2.2950 C 0 0 0 0 0 0 0.2592 5.3336 2.5361 C 0 0 0 0 0 0 -0.7086 6.0069 1.5917 C 0 0 0 0 0 0 -1.5851 6.7649 2.0621 O 0 0 0 0 0 0 -0.0934 2.9216 1.0702 S 0 0 0 0 0 0 -1.5577 3.0468 1.1345 O 0 0 0 0 0 0 0.5101 1.5803 1.1577 O 0 0 0 0 0 0 0.3982 3.5617 -0.4432 N 0 0 0 0 0 0 1.6557 3.6064 -0.9173 C 0 0 0 0 0 0 2.3639 2.4091 -1.1515 C 0 0 0 0 0 0 3.6811 2.4432 -1.6483 C 0 0 0 0 0 0 4.3112 3.6745 -1.9277 C 0 0 0 0 0 0 3.5950 4.8720 -1.7035 C 0 0 0 0 0 0 2.2764 4.8466 -1.2017 C 0 0 0 0 0 0 1.6271 6.0351 -0.9979 O 0 0 0 0 0 0 5.7210 3.7038 -2.4566 C 0 0 0 0 0 0 6.2593 4.8071 -2.7001 O 0 0 0 0 0 0 -3.7524 4.1932 2.9321 H 0 0 0 0 0 0 -2.2537 4.5868 3.7521 H 0 0 0 0 0 0 -3.5598 3.8109 4.6471 H 0 0 0 0 0 0 -4.9712 5.8569 4.3734 H 0 0 0 0 0 0 -3.7162 6.6342 3.4222 H 0 0 0 0 0 0 -4.4366 7.3080 8.8463 H 0 0 0 0 0 0 -2.9865 7.9620 10.7490 H 0 0 0 0 0 0 -0.6583 8.7383 10.3321 H 0 0 0 0 0 0 0.1966 8.9094 8.0170 H 0 0 0 0 0 0 0.4431 6.9630 6.1204 H 0 0 0 0 0 0 1.0502 8.5099 5.5403 H 0 0 0 0 0 0 -0.4527 7.5148 3.4494 H 0 0 0 0 0 0 2.2426 5.9302 5.2866 H 0 0 0 0 0 0 3.0493 3.6676 4.7424 H 0 0 0 0 0 0 2.0260 2.4023 2.8696 H 0 0 0 0 0 0 -0.0394 4.4946 -0.4341 H 0 0 0 0 0 0 1.8998 1.4553 -0.9533 H 0 0 0 0 0 0 4.2219 1.5245 -1.8226 H 0 0 0 0 0 0 4.0735 5.8160 -1.9191 H 0 0 0 0 0 0 0.7851 5.9937 -0.5125 H 0 0 0 0 0 0 -0.5515 5.8636 0.3557 O 0 5 0 0 0 0 6.3181 2.6170 -2.6371 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 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 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 57 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC04068951 > -5.70442 > 0.000119684 > 1 $$$$ ZINC04068952 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.9740 7.2715 5.2099 C 0 0 0 0 0 0 -0.4648 7.4351 5.1870 C 0 0 0 0 0 0 0.4043 6.3857 5.6274 C 0 0 0 0 0 0 2.1319 6.7859 5.4512 S 0 0 0 0 0 0 1.6491 8.3720 4.8196 C 0 0 0 0 0 0 0.2866 8.4716 4.7747 N 0 0 0 0 0 0 -0.1664 9.6530 4.3287 N 0 0 0 0 0 0 1.0067 10.2358 4.0745 C 0 0 0 0 0 0 2.1267 9.5165 4.4178 N 0 0 0 0 0 0 -0.0321 5.1184 6.2648 C 0 0 0 0 0 0 -1.0331 5.0228 6.9775 O 0 0 0 0 0 0 0.8454 3.8740 6.0655 C 0 0 0 0 0 0 0.1689 2.8612 5.2664 N 0 0 0 0 0 0 0.6843 2.5087 4.0731 C 0 0 0 0 0 0 1.7678 1.6066 4.0818 C 0 0 0 0 0 0 2.3825 1.2154 2.8818 C 0 0 0 0 0 0 1.9025 1.7177 1.6611 C 0 0 0 0 0 0 0.8171 2.6200 1.6347 C 0 0 0 0 0 0 0.2051 3.0543 2.8433 C 0 0 0 0 0 0 -0.8772 4.1060 2.8325 C 0 0 0 0 0 0 -1.8130 4.0038 3.6560 O 0 0 0 0 0 0 0.2643 3.1578 0.0040 S 0 0 0 0 0 0 -1.2023 3.1118 -0.0928 O 0 0 0 0 0 0 1.0724 2.4835 -1.0270 O 0 0 0 0 0 0 0.7225 4.8110 -0.0465 N 0 0 0 0 0 0 1.9810 5.2720 0.0677 C 0 0 0 0 0 0 2.9381 4.9420 -0.9142 C 0 0 0 0 0 0 4.2688 5.3847 -0.7917 C 0 0 0 0 0 0 4.6655 6.1708 0.3109 C 0 0 0 0 0 0 3.6998 6.5195 1.2822 C 0 0 0 0 0 0 2.3652 6.0761 1.1685 C 0 0 0 0 0 0 1.4722 6.4267 2.1445 O 0 0 0 0 0 0 6.0963 6.6207 0.4451 C 0 0 0 0 0 0 6.4355 7.2864 1.4486 O 0 0 0 0 0 0 -2.3484 7.2464 6.2322 H 0 0 0 0 0 0 -2.4513 8.0996 4.6872 H 0 0 0 0 0 0 -2.2664 6.3511 4.7033 H 0 0 0 0 0 0 1.0621 11.2360 3.6707 H 0 0 0 0 0 0 1.0805 3.4567 7.0437 H 0 0 0 0 0 0 1.7913 4.1411 5.5956 H 0 0 0 0 0 0 -0.7731 3.2328 5.0534 H 0 0 0 0 0 0 2.1345 1.2172 5.0200 H 0 0 0 0 0 0 3.2190 0.5334 2.8963 H 0 0 0 0 0 0 2.3714 1.4159 0.7364 H 0 0 0 0 0 0 0.0983 5.2267 0.6575 H 0 0 0 0 0 0 2.6585 4.3391 -1.7644 H 0 0 0 0 0 0 5.0019 5.1206 -1.5399 H 0 0 0 0 0 0 3.9987 7.1276 2.1239 H 0 0 0 0 0 0 0.6049 5.9863 2.1120 H 0 0 0 0 0 0 -0.7268 5.1311 2.1276 O 0 5 0 0 0 0 6.9118 6.3053 -0.4524 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 33 34 2 0 0 0 33 51 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC04068952 > -21.2963 > 0.000112097 > 1 $$$$ ZINC04068955 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.8783 5.3127 -8.6894 C 0 0 0 0 0 0 1.3797 5.1711 -8.5464 C 0 0 0 0 0 0 0.7956 4.3045 -7.6218 C 0 0 0 0 0 0 -0.5733 4.2478 -7.5681 C 0 0 0 0 0 0 -1.3721 4.9796 -8.3605 N 0 0 0 0 0 0 -0.7200 5.7702 -9.1960 C 0 0 0 0 0 0 0.5931 5.9118 -9.3555 N 0 0 0 0 0 0 -1.4920 6.5171 -10.0232 N 0 0 0 0 0 0 -1.0526 3.3716 -6.6410 O 0 0 0 0 0 0 0.0847 2.7321 -6.0178 C 0 0 2 0 0 0 0.0648 2.9324 -4.9446 H 0 0 0 0 0 0 1.3734 3.3666 -6.6221 C 0 0 0 0 0 0 0.0077 1.2177 -6.2775 C 0 0 0 0 0 0 -0.8527 0.5579 -5.3137 N 0 0 0 0 0 0 -0.6913 -0.7395 -4.9842 C 0 0 0 0 0 0 -0.7315 -1.6923 -6.0246 C 0 0 0 0 0 0 -0.5349 -3.0558 -5.7557 C 0 0 0 0 0 0 -0.2448 -3.4680 -4.4452 C 0 0 0 0 0 0 -0.1796 -2.5266 -3.3952 C 0 0 0 0 0 0 -0.4592 -1.1508 -3.6342 C 0 0 0 0 0 0 -0.5238 -0.1626 -2.4911 C 0 0 0 0 0 0 -0.1338 1.0120 -2.6861 O 0 0 0 0 0 0 0.4023 -3.1555 -1.8044 S 0 0 0 0 0 0 1.4507 -2.2773 -1.2629 O 0 0 0 0 0 0 0.6783 -4.5972 -1.9309 O 0 0 0 0 0 0 -0.9465 -3.0240 -0.7536 N 0 0 0 0 0 0 -2.1071 -3.6961 -0.8481 C 0 0 0 0 0 0 -2.1185 -5.1038 -0.7583 C 0 0 0 0 0 0 -3.3308 -5.8152 -0.8427 C 0 0 0 0 0 0 -4.5541 -5.1320 -1.0097 C 0 0 0 0 0 0 -4.5403 -3.7210 -1.0907 C 0 0 0 0 0 0 -3.3293 -3.0009 -1.0115 C 0 0 0 0 0 0 -3.3677 -1.6343 -1.0955 O 0 0 0 0 0 0 -5.8470 -5.8996 -1.0950 C 0 0 0 0 0 0 -6.9214 -5.2732 -1.2346 O 0 0 0 0 0 0 3.3141 4.3682 -9.0136 H 0 0 0 0 0 0 3.1323 6.0800 -9.4208 H 0 0 0 0 0 0 3.3210 5.5893 -7.7329 H 0 0 0 0 0 0 -2.4478 6.2119 -10.0938 H 0 0 0 0 0 0 -1.0332 6.8602 -10.8473 H 0 0 0 0 0 0 1.9406 3.9102 -5.8659 H 0 0 0 0 0 0 2.0250 2.6354 -7.1008 H 0 0 0 0 0 0 1.0023 0.7815 -6.1732 H 0 0 0 0 0 0 -0.3291 1.0146 -7.2942 H 0 0 0 0 0 0 -0.8245 1.0681 -4.4155 H 0 0 0 0 0 0 -0.9356 -1.3762 -7.0366 H 0 0 0 0 0 0 -0.5857 -3.7805 -6.5538 H 0 0 0 0 0 0 -0.0522 -4.5111 -4.2434 H 0 0 0 0 0 0 -1.0955 -2.0050 -0.7209 H 0 0 0 0 0 0 -1.1974 -5.6478 -0.6176 H 0 0 0 0 0 0 -3.3359 -6.8933 -0.7751 H 0 0 0 0 0 0 -5.4753 -3.1950 -1.2163 H 0 0 0 0 0 0 -2.5131 -1.1810 -1.1911 H 0 0 0 0 0 0 -1.0747 -0.5032 -1.4178 O 0 5 0 0 0 0 -5.8096 -7.1501 -1.0225 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 12 1 0 0 0 3 4 2 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 39 1 0 0 0 8 40 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 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC04068955 > 10_R_9_13_12_11 > -143.276 > 8.5669e-05 > 1 > 10_R_9_13_12_11 $$$$ ZINC04068961 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 2.2145 8.3633 6.5372 C 0 0 0 0 0 0 3.3543 7.5970 5.8498 C 0 0 0 0 0 0 4.7485 8.0452 6.3119 C 0 0 0 0 0 0 3.1801 6.1152 5.9562 C 0 0 0 0 0 0 3.1951 5.4603 7.1258 N 0 0 0 0 0 0 3.0560 4.0877 6.9574 N 0 0 0 0 0 0 2.9435 3.7520 5.6620 C 0 0 0 0 0 0 2.9330 5.1019 4.5442 S 0 0 0 0 0 0 2.8028 2.4265 5.1981 N 0 0 0 0 0 0 3.1800 1.2816 5.7925 C 0 0 0 0 0 0 3.6548 1.2088 6.9264 O 0 0 0 0 0 0 3.0139 -0.0290 4.9881 C 0 0 1 0 0 0 4.0195 -0.4506 4.9643 H 0 0 0 0 0 0 2.0885 -1.0478 5.7096 C 0 0 0 0 0 0 0.6110 -0.6061 5.7547 C 0 0 0 0 0 0 2.2086 -2.4568 5.1007 C 0 0 0 0 0 0 2.5527 0.1402 3.6119 N 0 0 0 0 0 0 3.3198 0.1835 2.5017 C 0 0 0 0 0 0 4.2248 -0.8757 2.2766 C 0 0 0 0 0 0 4.9960 -0.9222 1.1050 C 0 0 0 0 0 0 4.8220 0.0653 0.1223 C 0 0 0 0 0 0 3.9142 1.1273 0.3246 C 0 0 0 0 0 0 3.2018 1.2491 1.5529 C 0 0 0 0 0 0 2.4031 2.4945 1.8778 C 0 0 0 0 0 0 2.7728 3.6067 1.4427 O 0 0 0 0 0 0 3.6208 2.1950 -1.1040 S 0 0 0 0 0 0 4.4249 1.7111 -2.2394 O 0 0 0 0 0 0 2.1757 2.3973 -1.2895 O 0 0 0 0 0 0 4.2788 3.7193 -0.6766 N 0 0 0 0 0 0 5.5687 4.0082 -0.4320 C 0 0 0 0 0 0 6.5445 3.8061 -1.4302 C 0 0 0 0 0 0 7.8919 4.1354 -1.1873 C 0 0 0 0 0 0 8.2855 4.6803 0.0536 C 0 0 0 0 0 0 7.3050 4.8846 1.0504 C 0 0 0 0 0 0 5.9542 4.5526 0.8166 C 0 0 0 0 0 0 5.0385 4.7698 1.8116 O 0 0 0 0 0 0 9.7258 5.0422 0.3013 C 0 0 0 0 0 0 10.0475 5.5435 1.4019 O 0 0 0 0 0 0 1.2484 8.0715 6.1241 H 0 0 0 0 0 0 2.1937 8.1557 7.6075 H 0 0 0 0 0 0 2.3245 9.4391 6.4033 H 0 0 0 0 0 0 3.2923 7.8333 4.7863 H 0 0 0 0 0 0 5.5261 7.5353 5.7410 H 0 0 0 0 0 0 4.8874 9.1173 6.1763 H 0 0 0 0 0 0 4.9079 7.8126 7.3652 H 0 0 0 0 0 0 2.4224 2.3619 4.2500 H 0 0 0 0 0 0 2.4309 -1.1257 6.7433 H 0 0 0 0 0 0 0.1837 -0.5325 4.7540 H 0 0 0 0 0 0 0.0065 -1.3141 6.3207 H 0 0 0 0 0 0 0.5005 0.3686 6.2309 H 0 0 0 0 0 0 3.2439 -2.7974 5.1065 H 0 0 0 0 0 0 1.6186 -3.1805 5.6621 H 0 0 0 0 0 0 1.8604 -2.4727 4.0673 H 0 0 0 0 0 0 1.8501 0.8909 3.5182 H 0 0 0 0 0 0 4.3211 -1.6698 3.0018 H 0 0 0 0 0 0 5.6894 -1.7333 0.9422 H 0 0 0 0 0 0 5.3728 -0.0010 -0.8042 H 0 0 0 0 0 0 3.6702 4.0016 0.1033 H 0 0 0 0 0 0 6.2659 3.4086 -2.3938 H 0 0 0 0 0 0 8.6374 3.9820 -1.9539 H 0 0 0 0 0 0 7.6040 5.3022 2.0007 H 0 0 0 0 0 0 4.1643 4.3678 1.6786 H 0 0 0 0 0 0 1.5046 2.4246 2.7502 O 0 5 0 0 0 0 10.5626 4.8334 -0.6074 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 42 1 0 0 0 3 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 47 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 63 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 33 34 2 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 34 61 1 0 0 0 35 36 1 0 0 0 36 62 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 M CHG 2 63 -1 64 -1 M END > ZINC04068961 > 12_R_17_10_14_13 > -75.9272 > 8.96786e-05 > 1 > 12_R_17_10_14_13 $$$$ ZINC04068965 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.5612 11.1272 6.3157 C 0 0 0 0 0 0 2.3193 9.7813 5.9423 O 0 0 0 0 0 0 1.4632 9.0288 6.7156 C 0 0 0 0 0 0 0.8553 9.4937 7.9090 C 0 0 0 0 0 0 -0.0098 8.6566 8.6410 C 0 0 0 0 0 0 -0.2758 7.3474 8.1975 C 0 0 0 0 0 0 0.3297 6.8801 7.0196 C 0 0 0 0 0 0 1.1891 7.7163 6.2797 C 0 0 0 0 0 0 0.0201 5.5173 6.6115 C 0 0 0 0 0 0 -0.8226 4.7293 7.3159 C 0 0 0 0 0 0 -1.4536 5.2584 8.5757 C 0 0 0 0 0 0 -2.2131 4.6233 9.3093 O 0 0 0 0 0 0 -1.1241 6.5476 8.9282 O 0 0 0 0 0 0 -1.1295 3.3372 6.8572 C 0 0 0 0 0 0 -1.9199 2.5774 7.4213 O 0 0 0 0 0 0 -0.4151 2.7603 5.6265 C 0 0 0 0 0 0 -0.9912 3.2080 4.3657 N 0 0 0 0 0 0 -0.3199 3.0839 3.2049 C 0 0 0 0 0 0 -0.0070 1.7813 2.7633 C 0 0 0 0 0 0 0.7074 1.5827 1.5714 C 0 0 0 0 0 0 1.0962 2.6921 0.8030 C 0 0 0 0 0 0 0.7880 4.0026 1.2281 C 0 0 0 0 0 0 0.1015 4.2250 2.4552 C 0 0 0 0 0 0 -0.1118 5.6228 2.9882 C 0 0 0 0 0 0 -1.1496 5.8627 3.6460 O 0 0 0 0 0 0 1.2748 5.3358 0.1130 S 0 0 0 0 0 0 0.1747 6.2973 -0.0545 O 0 0 0 0 0 0 1.9101 4.7573 -1.0838 O 0 0 0 0 0 0 2.5260 6.1501 0.9585 N 0 0 0 0 0 0 3.7095 5.6213 1.3174 C 0 0 0 0 0 0 4.6300 5.2259 0.3247 C 0 0 0 0 0 0 5.8719 4.6672 0.6839 C 0 0 0 0 0 0 6.2175 4.4988 2.0418 C 0 0 0 0 0 0 5.2967 4.9030 3.0342 C 0 0 0 0 0 0 4.0498 5.4605 2.6828 C 0 0 0 0 0 0 3.1889 5.8248 3.6829 O 0 0 0 0 0 0 7.5452 3.8981 2.4206 C 0 0 0 0 0 0 7.8256 3.7545 3.6319 O 0 0 0 0 0 0 3.0453 11.1879 7.2911 H 0 0 0 0 0 0 3.2290 11.5852 5.5863 H 0 0 0 0 0 0 1.6382 11.7082 6.3297 H 0 0 0 0 0 0 1.0352 10.4894 8.2810 H 0 0 0 0 0 0 -0.4731 9.0186 9.5459 H 0 0 0 0 0 0 1.6336 7.3552 5.3616 H 0 0 0 0 0 0 0.4882 5.1872 5.6965 H 0 0 0 0 0 0 -0.4777 1.6731 5.6737 H 0 0 0 0 0 0 0.6462 3.0088 5.6642 H 0 0 0 0 0 0 -1.3041 4.1934 4.4022 H 0 0 0 0 0 0 -0.3171 0.9258 3.3448 H 0 0 0 0 0 0 0.9509 0.5835 1.2437 H 0 0 0 0 0 0 1.6351 2.5405 -0.1203 H 0 0 0 0 0 0 2.0177 6.5429 1.7629 H 0 0 0 0 0 0 4.3875 5.3494 -0.7197 H 0 0 0 0 0 0 6.5737 4.3621 -0.0787 H 0 0 0 0 0 0 5.5594 4.7761 4.0741 H 0 0 0 0 0 0 2.3063 6.1137 3.3942 H 0 0 0 0 0 0 0.8288 6.4484 2.9289 O 0 5 0 0 0 0 8.3329 3.5565 1.5082 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 57 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 36 1 0 0 0 36 56 1 0 0 0 37 38 2 0 0 0 37 58 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC04068965 > -12.0599 > 0.000108289 > 1 $$$$ ZINC04068971 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 3.7163 11.0183 10.9982 C 0 0 0 0 0 0 3.5192 9.9051 9.9677 C 0 0 0 0 0 0 2.1623 9.4859 10.0150 O 0 0 0 0 0 0 1.7600 8.5137 9.1236 C 0 0 0 0 0 0 2.6324 7.8517 8.2228 C 0 0 0 0 0 0 2.1373 6.8715 7.3457 C 0 0 0 0 0 0 0.7689 6.5499 7.3508 C 0 0 0 0 0 0 0.2068 5.5584 6.4519 C 0 0 0 0 0 0 -1.1077 5.2367 6.4648 C 0 0 0 0 0 0 -2.0258 5.9126 7.4479 C 0 0 0 0 0 0 -3.2258 5.6697 7.5789 O 0 0 0 0 0 0 -1.4487 6.8631 8.2664 O 0 0 0 0 0 0 -0.1097 7.1873 8.2410 C 0 0 0 0 0 0 0.3918 8.1658 9.1241 C 0 0 0 0 0 0 -1.6371 4.2023 5.5196 C 0 0 0 0 0 0 -2.8011 3.7945 5.5069 O 0 0 0 0 0 0 -0.6416 3.5707 4.5329 C 0 0 0 0 0 0 -1.2112 2.7961 3.4356 N 0 0 0 0 0 0 -0.3377 2.5618 2.4387 C 0 0 0 0 0 0 0.4628 1.4085 2.5648 C 0 0 0 0 0 0 1.5343 1.1822 1.6886 C 0 0 0 0 0 0 1.8284 2.1341 0.6998 C 0 0 0 0 0 0 1.0334 3.2927 0.5554 C 0 0 0 0 0 0 -0.0947 3.5112 1.3980 C 0 0 0 0 0 0 -0.9858 4.7237 1.2394 C 0 0 0 0 0 0 -2.2111 4.5871 1.4428 O 0 0 0 0 0 0 1.5837 4.4631 -0.7006 S 0 0 0 0 0 0 0.4754 4.8232 -1.5972 O 0 0 0 0 0 0 2.8523 3.9906 -1.2826 O 0 0 0 0 0 0 1.9858 5.8713 0.2046 N 0 0 0 0 0 0 2.8287 5.9477 1.2538 C 0 0 0 0 0 0 4.1621 5.4974 1.1414 C 0 0 0 0 0 0 5.0419 5.5818 2.2402 C 0 0 0 0 0 0 4.6106 6.1321 3.4667 C 0 0 0 0 0 0 3.2836 6.5994 3.5702 C 0 0 0 0 0 0 2.3930 6.5015 2.4843 C 0 0 0 0 0 0 1.1133 6.9495 2.6634 O 0 0 0 0 0 0 5.5466 6.2188 4.6428 C 0 0 0 0 0 0 5.1237 6.6916 5.7229 O 0 0 0 0 0 0 4.7475 11.3707 10.9953 H 0 0 0 0 0 0 3.0686 11.8672 10.7797 H 0 0 0 0 0 0 3.4823 10.6640 12.0020 H 0 0 0 0 0 0 4.1839 9.0706 10.1970 H 0 0 0 0 0 0 3.7698 10.2773 8.9726 H 0 0 0 0 0 0 3.6902 8.0670 8.1657 H 0 0 0 0 0 0 2.8218 6.3786 6.6683 H 0 0 0 0 0 0 0.9152 5.1090 5.7726 H 0 0 0 0 0 0 -0.2813 8.6604 9.8072 H 0 0 0 0 0 0 0.0536 2.9439 5.0913 H 0 0 0 0 0 0 -0.0626 4.3799 4.0841 H 0 0 0 0 0 0 -1.9748 3.3603 3.0365 H 0 0 0 0 0 0 0.2713 0.7099 3.3661 H 0 0 0 0 0 0 2.1533 0.3055 1.8022 H 0 0 0 0 0 0 2.6811 1.9834 0.0552 H 0 0 0 0 0 0 1.0531 6.2142 0.4709 H 0 0 0 0 0 0 4.5234 5.0879 0.2110 H 0 0 0 0 0 0 6.0597 5.2305 2.1526 H 0 0 0 0 0 0 2.9501 7.0366 4.4982 H 0 0 0 0 0 0 0.4580 6.5865 2.0369 H 0 0 0 0 0 0 -0.4856 5.8549 1.0429 O 0 5 0 0 0 0 6.7207 5.8054 4.5101 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 60 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 38 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 37 1 0 0 0 37 59 1 0 0 0 38 39 2 0 0 0 38 61 1 0 0 0 M CHG 2 60 -1 61 -1 M END > ZINC04068971 > -11.0346 > 9.92618e-05 > 1 $$$$ ZINC04068972 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -3.9231 -3.3444 -1.0174 C 0 0 0 0 0 0 -3.0233 -2.2681 -1.0221 C 0 0 0 0 0 0 -1.6328 -2.4569 -0.8260 C 0 0 0 0 0 0 -1.1540 -3.7827 -0.5521 C 0 0 0 0 0 0 -2.0653 -4.8737 -0.6477 C 0 0 0 0 0 0 -3.4402 -4.6492 -0.8574 C 0 0 0 0 0 0 -1.5467 -6.6083 -0.6370 S 0 0 0 0 0 0 -2.7251 -7.4608 -0.8763 O 0 0 0 0 0 0 -0.3565 -6.7975 -1.4798 O 0 0 0 0 0 0 -1.0587 -6.9308 0.9755 N 0 0 0 0 0 0 -1.8497 -7.0411 2.0566 C 0 0 0 0 0 0 -2.8170 -8.0657 2.1207 C 0 0 0 0 0 0 -3.6288 -8.2128 3.2619 C 0 0 0 0 0 0 -3.4838 -7.3429 4.3636 C 0 0 0 0 0 0 -2.5126 -6.3172 4.2965 C 0 0 0 0 0 0 -1.6964 -6.1615 3.1545 C 0 0 0 0 0 0 -0.7651 -5.1567 3.1374 O 0 0 0 0 0 0 -4.3474 -7.5174 5.5862 C 0 0 0 0 0 0 -4.1980 -6.7437 6.5586 O 0 0 0 0 0 0 0.2623 -4.0405 -0.0968 C 0 0 0 0 0 0 0.4448 -4.8164 0.8748 O 0 0 0 0 0 0 -0.7798 -1.3969 -0.8983 N 0 0 0 0 0 0 -0.9521 0.0591 -0.9894 C 0 0 0 0 0 0 -1.7644 0.5677 0.2285 C 0 0 0 0 0 0 -1.9443 2.0908 0.1508 C 0 0 2 0 0 0 -2.5297 2.4246 1.0073 H 0 0 0 0 0 0 -2.6770 2.4676 -1.1523 C 0 0 0 0 0 0 -1.8289 2.0144 -2.3573 C 0 0 2 0 0 0 -2.3363 2.2869 -3.2823 H 0 0 0 0 0 0 -1.6295 0.4847 -2.3222 C 0 0 0 0 0 0 -0.4562 2.7100 -2.3184 C 0 0 0 0 0 0 0.3125 2.3300 -1.0223 C 0 0 0 0 0 0 -0.5626 2.7668 0.1901 C 0 0 0 0 0 0 0.4382 0.7693 -0.9626 C 0 0 0 0 0 0 1.7130 3.0464 -0.9357 C 0 0 1 0 0 0 2.3186 2.5864 -0.1550 H 0 0 0 0 0 0 2.5615 3.0793 -2.2312 C 0 0 0 0 0 0 2.8593 4.2394 -2.6270 O 0 0 0 0 0 0 1.5733 4.4180 -0.6318 O 0 0 0 0 0 0 -4.9773 -3.1697 -1.1655 H 0 0 0 0 0 0 -3.4419 -1.2909 -1.1706 H 0 0 0 0 0 0 -4.1229 -5.4839 -0.9028 H 0 0 0 0 0 0 -0.3017 -6.2410 1.1113 H 0 0 0 0 0 0 -2.9348 -8.7516 1.2962 H 0 0 0 0 0 0 -4.3667 -9.0001 3.3070 H 0 0 0 0 0 0 -2.3976 -5.6493 5.1374 H 0 0 0 0 0 0 -0.2834 -5.0203 2.3032 H 0 0 0 0 0 0 0.1952 -1.7250 -0.8357 H 0 0 0 0 0 0 -1.2484 0.3003 1.1520 H 0 0 0 0 0 0 -2.7429 0.0996 0.2939 H 0 0 0 0 0 0 -3.6607 1.9985 -1.1831 H 0 0 0 0 0 0 -2.8410 3.5448 -1.1928 H 0 0 0 0 0 0 -1.0068 0.1730 -3.1623 H 0 0 0 0 0 0 -2.5899 0.0094 -2.4854 H 0 0 0 0 0 0 0.1129 2.4137 -3.2008 H 0 0 0 0 0 0 -0.5721 3.7924 -2.3809 H 0 0 0 0 0 0 -0.7046 3.8476 0.1957 H 0 0 0 0 0 0 -0.0496 2.5251 1.1216 H 0 0 0 0 0 0 0.9828 0.4809 -0.0627 H 0 0 0 0 0 0 1.0486 0.4187 -1.7968 H 0 0 0 0 0 0 2.0861 4.7168 -1.4103 H 0 0 0 0 0 0 -5.1942 -8.4417 5.5989 O 0 5 0 0 0 0 1.2041 -3.4120 -0.6242 O 0 5 0 0 0 0 2.9114 2.0221 -2.7883 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 22 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 42 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 43 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 62 1 0 0 0 20 21 2 0 0 0 20 63 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 30 1 0 0 0 23 34 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 39 1 0 0 0 37 38 2 0 0 0 37 64 1 0 0 0 39 61 1 0 0 0 M CHG 3 62 -1 63 -1 64 -1 M END > ZINC04068972 > 25_R_24_33_27_26 > 28_S_30_31_27_29 > 35_S_39_37_32_36 > 56.808 > 8.42971e-05 > 1 > 25_R_24_33_27_26 > 28_S_30_31_27_29 > 35_S_39_37_32_36 $$$$ ZINC04068983 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.3230 0.0637 0.8364 C 0 0 0 0 0 0 2.7925 -0.7388 -0.4024 C 0 0 0 0 0 0 1.8317 -1.8786 -0.8554 C 0 0 2 0 0 0 2.4130 -3.0200 -0.0324 C 0 0 0 0 0 0 3.5403 -2.7304 0.4697 N 0 0 0 0 0 0 3.9406 -1.4378 0.0578 O 0 0 0 0 0 0 1.7960 -4.3496 0.1883 C 0 0 0 0 0 0 1.0316 -4.6020 1.3492 C 0 0 0 0 0 0 0.4633 -5.8743 1.5603 C 0 0 0 0 0 0 0.6687 -6.9016 0.6189 C 0 0 0 0 0 0 1.4445 -6.6587 -0.5296 C 0 0 0 0 0 0 2.0134 -5.3882 -0.7432 C 0 0 0 0 0 0 1.9512 -2.1389 -2.2989 N 0 0 0 0 0 0 1.4022 -3.0877 -3.0956 C 0 0 0 0 0 0 0.0647 -3.5066 -2.8934 C 0 0 0 0 0 0 -0.5228 -4.4776 -3.7177 C 0 0 0 0 0 0 0.2085 -5.0186 -4.7842 C 0 0 0 0 0 0 1.5387 -4.6127 -5.0143 C 0 0 0 0 0 0 2.1750 -3.6805 -4.1460 C 0 0 0 0 0 0 3.6493 -3.3784 -4.2920 C 0 0 0 0 0 0 4.4438 -4.3171 -4.5305 O 0 0 0 0 0 0 2.3330 -5.3085 -6.4794 S 0 0 0 0 0 0 1.3604 -6.1436 -7.2054 O 0 0 0 0 0 0 3.0713 -4.2710 -7.2151 O 0 0 0 0 0 0 3.4947 -6.3941 -5.8357 N 0 0 0 0 0 0 3.2255 -7.4437 -5.0395 C 0 0 0 0 0 0 2.4114 -8.4957 -5.5095 C 0 0 0 0 0 0 2.0879 -9.5786 -4.6696 C 0 0 0 0 0 0 2.5831 -9.6350 -3.3497 C 0 0 0 0 0 0 3.4280 -8.5988 -2.8942 C 0 0 0 0 0 0 3.7440 -7.5033 -3.7235 C 0 0 0 0 0 0 4.5378 -6.5089 -3.2193 O 0 0 0 0 0 0 2.2040 -10.7751 -2.4431 C 0 0 0 0 0 0 2.6033 -10.7673 -1.2574 O 0 0 0 0 0 0 0.3992 -1.5092 -0.5015 N 0 3 0 0 0 0 -0.1548 -2.0097 0.4743 O 0 0 0 0 0 0 -0.1595 -0.6635 -1.1992 O 0 5 0 0 0 0 3.2292 0.2512 -1.5029 C 0 0 0 0 0 0 3.1218 0.7082 1.2031 H 0 0 0 0 0 0 1.4709 0.7022 0.6030 H 0 0 0 0 0 0 2.0377 -0.5911 1.6602 H 0 0 0 0 0 0 0.8805 -3.8205 2.0793 H 0 0 0 0 0 0 -0.1218 -6.0674 2.4467 H 0 0 0 0 0 0 0.2507 -7.8863 0.7755 H 0 0 0 0 0 0 1.6160 -7.4575 -1.2384 H 0 0 0 0 0 0 2.6305 -5.2250 -1.6172 H 0 0 0 0 0 0 2.8993 -1.9327 -2.6530 H 0 0 0 0 0 0 -0.5489 -3.1011 -2.1075 H 0 0 0 0 0 0 -1.5394 -4.7954 -3.5418 H 0 0 0 0 0 0 -0.2521 -5.7486 -5.4331 H 0 0 0 0 0 0 4.1628 -5.7489 -5.3943 H 0 0 0 0 0 0 2.0199 -8.4741 -6.5148 H 0 0 0 0 0 0 1.4494 -10.3738 -5.0261 H 0 0 0 0 0 0 3.8141 -8.6424 -1.8860 H 0 0 0 0 0 0 4.5647 -5.6771 -3.7246 H 0 0 0 0 0 0 3.7886 -0.2476 -2.2952 H 0 0 0 0 0 0 2.3680 0.7394 -1.9591 H 0 0 0 0 0 0 3.8852 1.0234 -1.1032 H 0 0 0 0 0 0 4.0535 -2.2269 -4.0154 O 0 5 0 0 0 0 1.4842 -11.6928 -2.8999 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 59 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 60 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 38 56 1 0 0 0 38 57 1 0 0 0 38 58 1 0 0 0 M CHG 4 35 1 37 -1 59 -1 60 -1 M END > ZINC04068983 > 3_R_35_13_2_4 > 7.27399 > 6.88121e-05 > 1 > 3_R_35_13_2_4 $$$$ ZINC04068986 3D Structure written by MMmdl. 64 68 0 0 1 0 999 V2000 -2.3319 -0.0960 4.2338 C 0 0 0 0 0 0 -1.6888 0.4991 3.1381 C 0 0 0 0 0 0 -2.1306 0.2625 1.8170 C 0 0 0 0 0 0 -3.2420 -0.6107 1.5811 C 0 0 0 0 0 0 -3.9272 -1.1457 2.7095 C 0 0 0 0 0 0 -3.4576 -0.9060 4.0189 C 0 0 0 0 0 0 -5.5045 -2.0283 2.5884 S 0 0 0 0 0 0 -5.9428 -2.4115 3.9426 O 0 0 0 0 0 0 -6.4391 -1.2842 1.7302 O 0 0 0 0 0 0 -5.1757 -3.5020 1.7677 N 0 0 0 0 0 0 -4.6081 -4.6242 2.2446 C 0 0 0 0 0 0 -5.1761 -5.2984 3.3464 C 0 0 0 0 0 0 -4.6297 -6.5143 3.8017 C 0 0 0 0 0 0 -3.5103 -7.0851 3.1592 C 0 0 0 0 0 0 -2.9378 -6.4032 2.0608 C 0 0 0 0 0 0 -3.4783 -5.1826 1.5994 C 0 0 0 0 0 0 -2.9008 -4.5705 0.5178 O 0 0 0 0 0 0 -2.9536 -8.4035 3.6321 C 0 0 0 0 0 0 -1.9734 -8.9055 3.0367 O 0 0 0 0 0 0 -3.6549 -1.0173 0.1853 C 0 0 0 0 0 0 -3.8549 -2.2358 -0.0502 O 0 0 0 0 0 0 -1.4708 0.8757 0.8128 N 0 0 0 0 0 0 -0.0515 1.2303 0.7273 C 0 0 2 0 0 0 0.4566 0.7037 1.5348 H 0 0 0 0 0 0 0.1761 2.7334 1.0365 C 0 0 0 0 0 0 -0.2471 3.5936 0.2303 O 0 0 0 0 0 0 0.5761 0.6781 -0.5995 C 0 0 0 0 0 0 0.4352 -0.8746 -0.6124 C 0 0 0 0 0 0 1.0482 -1.4819 -1.8893 C 0 0 1 0 0 0 0.9227 -2.5646 -1.8609 H 0 0 0 0 0 0 0.3190 -0.9138 -3.1238 C 0 0 0 0 0 0 0.4901 0.6191 -3.1499 C 0 0 1 0 0 0 -0.0251 1.0263 -4.0196 H 0 0 0 0 0 0 -0.1292 1.2285 -1.8744 C 0 0 0 0 0 0 1.9881 0.9795 -3.2188 C 0 0 0 0 0 0 2.7053 0.4001 -1.9810 C 0 0 0 0 0 0 2.5471 -1.1339 -1.9543 C 0 0 0 0 0 0 2.0960 1.0106 -0.6987 C 0 0 0 0 0 0 4.0853 0.7026 -2.0735 O 0 0 0 0 0 0 -1.9775 0.0988 5.2337 H 0 0 0 0 0 0 -0.8506 1.1599 3.3149 H 0 0 0 0 0 0 -3.9814 -1.3250 4.8640 H 0 0 0 0 0 0 -4.7337 -3.1763 0.8908 H 0 0 0 0 0 0 -6.0492 -4.8978 3.8370 H 0 0 0 0 0 0 -5.0741 -7.0300 4.6400 H 0 0 0 0 0 0 -2.0808 -6.8351 1.5656 H 0 0 0 0 0 0 -3.2431 -3.6900 0.2840 H 0 0 0 0 0 0 -1.9806 0.9082 -0.0687 H 0 0 0 0 0 0 0.9060 -1.3014 0.2737 H 0 0 0 0 0 0 -0.6153 -1.1659 -0.5562 H 0 0 0 0 0 0 0.7070 -1.3609 -4.0386 H 0 0 0 0 0 0 -0.7419 -1.1694 -3.0778 H 0 0 0 0 0 0 -1.1972 1.0065 -1.8453 H 0 0 0 0 0 0 -0.0535 2.3149 -1.9137 H 0 0 0 0 0 0 2.4209 0.5901 -4.1398 H 0 0 0 0 0 0 2.1045 2.0640 -3.2473 H 0 0 0 0 0 0 3.0611 -1.5521 -1.0877 H 0 0 0 0 0 0 2.9949 -1.5898 -2.8370 H 0 0 0 0 0 0 2.2430 2.0916 -0.7029 H 0 0 0 0 0 0 2.6143 0.6395 0.1858 H 0 0 0 0 0 0 4.4047 0.3218 -2.8729 H 0 0 0 0 0 0 -3.4974 -8.9732 4.6077 O 0 5 0 0 0 0 -3.7236 -0.1617 -0.7239 O 0 5 0 0 0 0 0.7828 3.0021 2.1000 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 22 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 42 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 43 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 62 1 0 0 0 20 21 2 0 0 0 20 63 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 27 1 0 0 0 25 26 2 0 0 0 25 64 1 0 0 0 27 34 1 0 0 0 27 38 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 37 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 36 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 37 57 1 0 0 0 37 58 1 0 0 0 38 59 1 0 0 0 38 60 1 0 0 0 39 61 1 0 0 0 M CHG 3 62 -1 63 -1 64 -1 M END > ZINC04068986 > 23_S_22_25_27_24 > 29_R_37_28_31_30 > 32_S_35_34_31_33 > 60.5406 > 6.37354e-05 > 1 > 23_S_22_25_27_24 > 29_R_37_28_31_30 > 32_S_35_34_31_33 $$$$ ZINC04069001 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.9050 -1.5930 -0.6918 C 0 0 0 0 0 0 4.3348 -1.7570 0.5776 C 0 0 0 0 0 0 3.0348 -1.2834 0.8516 C 0 0 0 0 0 0 2.2590 -0.6402 -0.1651 C 0 0 0 0 0 0 2.8789 -0.4369 -1.4335 C 0 0 0 0 0 0 4.1810 -0.9228 -1.6884 C 0 0 0 0 0 0 2.1503 0.5355 -2.7701 S 0 0 0 0 0 0 3.1149 0.6405 -3.8798 O 0 0 0 0 0 0 0.7734 0.1081 -3.0592 O 0 0 0 0 0 0 2.0772 2.1158 -2.0934 N 0 0 0 0 0 0 3.0356 2.6547 -1.3158 C 0 0 0 0 0 0 4.3915 2.6375 -1.7105 C 0 0 0 0 0 0 5.3993 3.0195 -0.8015 C 0 0 0 0 0 0 5.0617 3.4393 0.5027 C 0 0 0 0 0 0 3.7015 3.5733 0.8479 C 0 0 0 0 0 0 2.6927 3.1669 -0.0433 C 0 0 0 0 0 0 1.3909 3.2060 0.3695 O 0 0 0 0 0 0 6.1300 3.6774 1.5308 C 0 0 0 0 0 0 5.8131 3.6259 2.7432 O 0 0 0 0 0 0 0.8496 -0.1596 0.1204 C 0 0 0 0 0 0 0.4538 0.9521 -0.3015 O 0 0 0 0 0 0 2.6049 -1.3868 2.1246 N 0 0 0 0 0 0 3.2555 -0.6147 3.1826 C 0 0 0 0 0 0 2.9404 0.8955 3.0633 C 0 0 2 0 0 0 3.1924 1.2409 2.0628 H 0 0 0 0 0 0 3.5737 1.8072 4.1201 C 0 0 1 0 0 0 3.4367 2.8462 3.8190 H 0 0 0 0 0 0 2.6974 1.5403 5.3220 C 0 0 0 0 0 0 1.3159 1.4026 4.6565 C 0 0 1 0 0 0 0.7085 2.3079 4.7108 H 0 0 0 0 0 0 1.5497 1.0736 3.3174 O 0 0 0 0 0 0 0.4771 0.3112 5.2961 N 0 0 0 0 0 0 -0.0547 -0.7360 4.5485 C 0 0 0 0 0 0 -0.8387 -1.7002 5.0843 C 0 0 0 0 0 0 -1.1817 -1.6642 6.5000 C 0 0 0 0 0 0 -1.8736 -2.4897 7.0955 O 0 0 0 0 0 0 -0.6643 -0.5744 7.1938 N 0 0 0 0 0 0 -0.8953 -0.4968 8.1677 H 0 0 0 0 0 0 0.1306 0.4275 6.6533 C 0 0 0 0 0 0 0.4896 1.3654 7.3606 O 0 0 0 0 0 0 4.9530 1.6102 4.3617 O 0 0 0 0 0 0 5.9074 -1.9426 -0.8853 H 0 0 0 0 0 0 4.9088 -2.2333 1.3587 H 0 0 0 0 0 0 4.6421 -0.7519 -2.6488 H 0 0 0 0 0 0 1.2197 2.0681 -1.5375 H 0 0 0 0 0 0 4.6723 2.2709 -2.6856 H 0 0 0 0 0 0 6.4420 2.9405 -1.0726 H 0 0 0 0 0 0 3.4395 3.9245 1.8332 H 0 0 0 0 0 0 0.9394 2.3577 0.1878 H 0 0 0 0 0 0 1.5971 -1.1780 2.0868 H 0 0 0 0 0 0 2.9325 -1.0029 4.1477 H 0 0 0 0 0 0 4.3352 -0.7600 3.1384 H 0 0 0 0 0 0 2.7070 2.3462 6.0551 H 0 0 0 0 0 0 2.9755 0.6056 5.8088 H 0 0 0 0 0 0 0.1391 -0.8082 3.4881 H 0 0 0 0 0 0 -1.2170 -2.4939 4.4568 H 0 0 0 0 0 0 5.4101 2.2515 3.7926 H 0 0 0 0 0 0 7.3060 3.8649 1.1488 O 0 5 0 0 0 0 0.1266 -0.8533 0.8712 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 2 3 2 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 22 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 44 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 45 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 58 1 0 0 0 20 21 2 0 0 0 20 59 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 41 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 39 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 39 40 2 0 0 0 41 57 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC04069001 > 24_R_31_26_23_25 > 26_R_41_24_28_27 > 29_R_31_32_28_30 > -45.4629 > 9.67705e-05 > 1 > 24_R_31_26_23_25 > 26_R_41_24_28_27 > 29_R_31_32_28_30 $$$$ ZINC04069005 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 3.8193 2.9473 -5.0209 C 0 0 0 0 0 0 3.5153 2.7512 -3.6653 C 0 0 0 0 0 0 2.2215 3.0209 -3.1672 C 0 0 0 0 0 0 1.1979 3.5032 -4.0435 C 0 0 0 0 0 0 1.5155 3.6578 -5.4233 C 0 0 0 0 0 0 2.8187 3.3949 -5.8970 C 0 0 0 0 0 0 0.3074 4.1486 -6.6723 S 0 0 0 0 0 0 0.9580 4.1628 -7.9943 O 0 0 0 0 0 0 -0.9471 3.4000 -6.5035 O 0 0 0 0 0 0 -0.0313 5.7896 -6.3001 N 0 0 0 0 0 0 0.8566 6.8002 -6.2998 C 0 0 0 0 0 0 1.5092 7.1637 -7.4964 C 0 0 0 0 0 0 2.4461 8.2151 -7.5090 C 0 0 0 0 0 0 2.7420 8.9273 -6.3273 C 0 0 0 0 0 0 2.0775 8.5698 -5.1327 C 0 0 0 0 0 0 1.1409 7.5151 -5.1104 C 0 0 0 0 0 0 0.5308 7.2069 -3.9239 O 0 0 0 0 0 0 3.7483 10.0474 -6.3458 C 0 0 0 0 0 0 3.9954 10.6633 -5.2846 O 0 0 0 0 0 0 -0.1631 3.8958 -3.5119 C 0 0 0 0 0 0 -0.6948 4.9579 -3.9123 O 0 0 0 0 0 0 1.9897 2.8313 -1.8501 N 0 0 0 0 0 0 2.8613 3.2608 -0.7554 C 0 0 2 0 0 0 3.6857 3.8288 -1.1903 H 0 0 0 0 0 0 3.4939 2.0041 -0.1109 C 0 0 0 0 0 0 2.4880 1.0237 -0.0342 O 0 0 0 0 0 0 2.1316 4.2636 0.1995 C 0 0 0 0 0 0 0.8566 3.6519 0.8445 C 0 0 0 0 0 0 0.1510 4.6891 1.7453 C 0 0 0 0 0 0 1.1057 5.1374 2.8713 C 0 0 0 0 0 0 2.3609 5.7809 2.2454 C 0 0 0 0 0 0 3.0712 4.7484 1.3423 C 0 0 0 0 0 0 1.9529 7.0097 1.4098 C 0 0 0 0 0 0 0.9986 6.5563 0.2895 C 0 0 0 0 0 0 -0.2622 5.9103 0.8980 C 0 0 0 0 0 0 1.7117 5.5276 -0.6085 C 0 0 0 0 0 0 4.8142 2.7500 -5.3897 H 0 0 0 0 0 0 4.2900 2.3923 -3.0061 H 0 0 0 0 0 0 3.0490 3.5361 -6.9424 H 0 0 0 0 0 0 -0.5063 5.7024 -5.3904 H 0 0 0 0 0 0 1.2944 6.6380 -8.4140 H 0 0 0 0 0 0 2.9474 8.4876 -8.4263 H 0 0 0 0 0 0 2.2997 9.1148 -4.2271 H 0 0 0 0 0 0 0.0265 6.3749 -3.9025 H 0 0 0 0 0 0 0.9846 3.0195 -1.6925 H 0 0 0 0 0 0 3.9545 2.1765 0.8590 H 0 0 0 0 0 0 4.2779 1.6181 -0.7623 H 0 0 0 0 0 0 1.9189 1.2826 -0.7620 H 0 0 0 0 0 0 0.1612 3.3153 0.0737 H 0 0 0 0 0 0 1.1107 2.7684 1.4296 H 0 0 0 0 0 0 -0.7405 4.2359 2.1793 H 0 0 0 0 0 0 1.3845 4.2835 3.4895 H 0 0 0 0 0 0 0.6041 5.8474 3.5296 H 0 0 0 0 0 0 3.0401 6.0954 3.0380 H 0 0 0 0 0 0 3.3868 3.9167 1.9691 H 0 0 0 0 0 0 3.9788 5.1833 0.9219 H 0 0 0 0 0 0 1.4687 7.7579 2.0379 H 0 0 0 0 0 0 2.8333 7.4891 0.9796 H 0 0 0 0 0 0 0.7086 7.4154 -0.3178 H 0 0 0 0 0 0 -0.9427 5.6026 0.1009 H 0 0 0 0 0 0 -0.8052 6.6344 1.5054 H 0 0 0 0 0 0 2.5786 5.9858 -1.0859 H 0 0 0 0 0 0 1.0371 5.2648 -1.4213 H 0 0 0 0 0 0 4.3135 10.3301 -7.4277 O 0 5 0 0 0 0 -0.6545 3.2359 -2.5687 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 64 1 0 0 0 20 21 2 0 0 0 20 65 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 32 1 0 0 0 27 36 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 35 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 59 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 36 62 1 0 0 0 36 63 1 0 0 0 M CHG 2 64 -1 65 -1 M END > ZINC04069005 > 23_S_22_25_27_24 > -4.96275 > 8.32187e-05 > 1 > 23_S_22_25_27_24 $$$$ ZINC04069007 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 3.9837 3.3842 3.3957 C 0 0 0 0 0 0 3.1926 4.4158 3.9250 C 0 0 0 0 0 0 1.9387 4.7288 3.3548 C 0 0 0 0 0 0 1.4654 4.0069 2.2142 C 0 0 0 0 0 0 2.2462 2.9136 1.7422 C 0 0 0 0 0 0 3.5030 2.6260 2.3165 C 0 0 0 0 0 0 1.6656 1.7508 0.4872 S 0 0 0 0 0 0 0.2761 1.3549 0.7626 O 0 0 0 0 0 0 2.6811 0.6998 0.3002 O 0 0 0 0 0 0 1.6456 2.6511 -0.9723 N 0 0 0 0 0 0 2.7099 3.1750 -1.6052 C 0 0 0 0 0 0 3.7301 2.3302 -2.0904 C 0 0 0 0 0 0 4.8437 2.8687 -2.7634 C 0 0 0 0 0 0 4.9533 4.2602 -2.9708 C 0 0 0 0 0 0 3.9251 5.1031 -2.4917 C 0 0 0 0 0 0 2.8082 4.5719 -1.8124 C 0 0 0 0 0 0 1.8389 5.4303 -1.3656 O 0 0 0 0 0 0 6.1459 4.8288 -3.6936 C 0 0 0 0 0 0 6.2193 6.0653 -3.8724 O 0 0 0 0 0 0 0.1846 4.4055 1.5152 C 0 0 0 0 0 0 -0.7541 4.8693 2.2036 O 0 0 0 0 0 0 1.2018 5.7113 3.9150 N 0 0 0 0 0 0 0.9735 5.8487 5.3464 C 0 0 0 0 0 0 0.0270 7.0304 5.6093 C 0 0 1 0 0 0 -0.9009 6.8624 5.0578 H 0 0 0 0 0 0 -0.3089 7.3336 7.0988 C 0 0 0 0 0 0 0.9589 7.6437 7.9432 C 0 0 0 0 0 0 0.5730 7.9560 9.4059 C 0 0 0 0 0 0 -0.3599 9.1840 9.4446 C 0 0 0 0 0 0 -1.6374 8.8765 8.6365 C 0 0 0 0 0 0 -1.2566 8.5629 7.1740 C 0 0 0 0 0 0 -2.3637 7.6629 9.2505 C 0 0 0 0 0 0 -1.4253 6.4400 9.2096 C 0 0 0 0 0 0 -0.1474 6.7382 10.0216 C 0 0 0 0 0 0 -1.0448 6.1282 7.7458 C 0 0 0 0 0 0 0.7044 8.1065 5.0052 O 0 0 0 0 0 0 4.9480 3.1627 3.8268 H 0 0 0 0 0 0 3.5683 4.9825 4.7628 H 0 0 0 0 0 0 4.0940 1.8077 1.9328 H 0 0 0 0 0 0 0.9286 3.3639 -0.7745 H 0 0 0 0 0 0 3.6628 1.2620 -1.9543 H 0 0 0 0 0 0 5.6243 2.2193 -3.1319 H 0 0 0 0 0 0 4.0051 6.1685 -2.6509 H 0 0 0 0 0 0 1.1665 5.0543 -0.7727 H 0 0 0 0 0 0 0.3095 5.7011 3.3835 H 0 0 0 0 0 0 0.5393 4.9188 5.7146 H 0 0 0 0 0 0 1.9225 5.9929 5.8614 H 0 0 0 0 0 0 1.6498 6.8016 7.9236 H 0 0 0 0 0 0 1.4988 8.4883 7.5125 H 0 0 0 0 0 0 1.4768 8.1704 9.9769 H 0 0 0 0 0 0 0.1478 10.0551 9.0278 H 0 0 0 0 0 0 -0.6135 9.4367 10.4745 H 0 0 0 0 0 0 -2.2976 9.7441 8.6572 H 0 0 0 0 0 0 -0.7771 9.4339 6.7249 H 0 0 0 0 0 0 -2.1550 8.3803 6.5831 H 0 0 0 0 0 0 -2.6630 7.8786 10.2766 H 0 0 0 0 0 0 -3.2808 7.4534 8.6981 H 0 0 0 0 0 0 -1.9356 5.5777 9.6399 H 0 0 0 0 0 0 0.5122 5.8694 10.0201 H 0 0 0 0 0 0 -0.3981 6.9337 11.0647 H 0 0 0 0 0 0 -1.9388 5.8826 7.1705 H 0 0 0 0 0 0 -0.4165 5.2379 7.7219 H 0 0 0 0 0 0 1.0995 7.6932 4.2382 H 0 0 0 0 0 0 7.0348 4.0433 -4.0975 O 0 5 0 0 0 0 0.1375 4.3888 0.2628 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 64 1 0 0 0 20 21 2 0 0 0 20 65 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 36 1 0 0 0 26 31 1 0 0 0 26 35 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 34 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 36 63 1 0 0 0 M CHG 2 64 -1 65 -1 M END > ZINC04069007 > 24_R_36_23_26_25 > -4.72064 > 8.48244e-05 > 1 > 24_R_36_23_26_25 $$$$ ZINC04069009 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 -2.5150 2.2722 1.8585 C 0 0 0 0 0 0 -2.3181 2.4846 3.3686 C 0 0 0 0 0 0 -0.8420 2.8393 3.6690 C 0 0 0 0 0 0 -0.6476 3.0487 5.1835 C 0 0 1 0 0 0 0.3960 3.2939 5.3884 H 0 0 0 0 0 0 -1.5484 4.1992 5.6730 C 0 0 0 0 0 0 -3.0220 3.8452 5.3850 C 0 0 1 0 0 0 -3.6581 4.6619 5.7275 H 0 0 0 0 0 0 -3.2204 3.6383 3.8694 C 0 0 0 0 0 0 -3.3996 2.5529 6.1392 C 0 0 0 0 0 0 -2.4941 1.3783 5.6767 C 0 0 0 0 0 0 -1.0123 1.7542 5.9350 C 0 0 0 0 0 0 -2.6850 1.1941 4.1430 C 0 0 0 0 0 0 -2.8677 0.0801 6.4347 C 0 0 0 0 0 0 -3.3887 -0.8767 5.8566 O 0 0 0 0 0 0 -2.6518 0.0242 7.9527 C 0 0 0 0 0 0 -1.4911 -0.7646 8.3435 N 0 0 0 0 0 0 -0.7684 -0.4376 9.4327 C 0 0 0 0 0 0 -1.4361 -0.4379 10.6759 C 0 0 0 0 0 0 -0.7646 -0.0676 11.8509 C 0 0 0 0 0 0 0.5904 0.2932 11.7886 C 0 0 0 0 0 0 1.2775 0.2939 10.5551 C 0 0 0 0 0 0 0.6048 -0.0491 9.3476 C 0 0 0 0 0 0 1.3015 0.0561 8.0103 C 0 0 0 0 0 0 2.0230 1.0525 7.7695 O 0 0 0 0 0 0 3.0291 0.7239 10.6290 S 0 0 0 0 0 0 3.4050 0.9823 12.0301 O 0 0 0 0 0 0 3.8309 -0.2222 9.8387 O 0 0 0 0 0 0 3.1146 2.2434 9.8335 N 0 0 0 0 0 0 2.4693 3.3675 10.1958 C 0 0 0 0 0 0 2.7036 3.9425 11.4627 C 0 0 0 0 0 0 2.0265 5.1146 11.8524 C 0 0 0 0 0 0 1.1096 5.7383 10.9796 C 0 0 0 0 0 0 0.8879 5.1696 9.7058 C 0 0 0 0 0 0 1.5579 3.9934 9.3103 C 0 0 0 0 0 0 1.3018 3.4829 8.0668 O 0 0 0 0 0 0 0.3839 6.9878 11.4030 C 0 0 0 0 0 0 -0.4282 7.5185 10.6121 O 0 0 0 0 0 0 -3.5492 2.0179 1.6258 H 0 0 0 0 0 0 -1.8851 1.4615 1.4909 H 0 0 0 0 0 0 -2.2585 3.1703 1.2962 H 0 0 0 0 0 0 -0.1793 2.0441 3.3240 H 0 0 0 0 0 0 -0.5454 3.7407 3.1317 H 0 0 0 0 0 0 -1.3928 4.3650 6.7411 H 0 0 0 0 0 0 -1.2728 5.1314 5.1791 H 0 0 0 0 0 0 -2.9850 4.5615 3.3383 H 0 0 0 0 0 0 -4.2682 3.4208 3.6593 H 0 0 0 0 0 0 -4.4498 2.3126 5.9688 H 0 0 0 0 0 0 -3.2956 2.7294 7.2102 H 0 0 0 0 0 0 -0.8213 1.8960 6.9996 H 0 0 0 0 0 0 -0.3512 0.9453 5.6187 H 0 0 0 0 0 0 -3.7163 0.9121 3.9259 H 0 0 0 0 0 0 -2.0661 0.3644 3.7956 H 0 0 0 0 0 0 -2.5468 1.0347 8.3463 H 0 0 0 0 0 0 -3.5428 -0.4048 8.4096 H 0 0 0 0 0 0 -0.8224 -0.8965 7.5667 H 0 0 0 0 0 0 -2.4770 -0.7201 10.7278 H 0 0 0 0 0 0 -1.2856 -0.0605 12.7960 H 0 0 0 0 0 0 1.1094 0.5741 12.6926 H 0 0 0 0 0 0 2.8952 1.9828 8.8624 H 0 0 0 0 0 0 3.4064 3.4898 12.1450 H 0 0 0 0 0 0 2.2045 5.5492 12.8252 H 0 0 0 0 0 0 0.1900 5.6465 9.0334 H 0 0 0 0 0 0 1.5968 2.5678 7.9119 H 0 0 0 0 0 0 1.0167 -0.7736 7.1180 O 0 5 0 0 0 0 0.6130 7.4600 12.5405 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 9 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 12 50 1 0 0 0 12 51 1 0 0 0 13 52 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 54 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 56 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 58 1 0 0 0 21 22 2 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 65 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 61 1 0 0 0 32 33 1 0 0 0 32 62 1 0 0 0 33 34 2 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 1 0 0 0 36 64 1 0 0 0 37 38 2 0 0 0 37 66 1 0 0 0 M CHG 2 65 -1 66 -1 M END > ZINC04069009 > 4_R_12_3_6_5 > 7_S_10_9_6_8 > 11.8619 > 7.89332e-05 > 1 > 4_R_12_3_6_5 > 7_S_10_9_6_8 $$$$ ZINC04069040 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -1.8616 8.3124 4.1047 C 0 0 0 0 0 0 -1.8209 7.0799 5.0220 C 0 0 0 0 0 0 -0.3918 6.5638 5.2879 C 0 0 1 0 0 0 0.1841 7.3942 5.6951 H 0 0 0 0 0 0 -0.4126 5.4942 6.4026 C 0 0 0 0 0 0 -0.6895 5.8543 7.5483 O 0 0 0 0 0 0 -0.1302 4.2216 6.0631 N 0 0 0 0 0 0 -0.0350 3.0716 6.8944 C 0 0 0 0 0 0 0.2261 3.1335 8.2842 C 0 0 0 0 0 0 0.3270 1.9530 9.0444 C 0 0 0 0 0 0 0.1749 0.6940 8.4286 C 0 0 0 0 0 0 -0.0727 0.6242 7.0389 C 0 0 0 0 0 0 -0.1673 1.8076 6.2806 C 0 0 0 0 0 0 -0.2698 -0.9063 6.2586 Cl 0 0 0 0 0 0 0.2874 -0.5710 9.2577 C 0 0 0 0 0 0 0.2204 6.1342 4.0334 N 0 0 0 0 0 0 1.5477 5.9924 3.8170 C 0 0 0 0 0 0 2.4091 7.0567 4.1633 C 0 0 0 0 0 0 3.7952 6.9509 3.9673 C 0 0 0 0 0 0 4.3352 5.7595 3.4570 C 0 0 0 0 0 0 3.4924 4.6798 3.1174 C 0 0 0 0 0 0 2.0796 4.7949 3.2451 C 0 0 0 0 0 0 1.1630 3.6878 2.7820 C 0 0 0 0 0 0 0.1102 3.4866 3.4329 O 0 0 0 0 0 0 4.3171 3.1483 2.6337 S 0 0 0 0 0 0 3.7386 2.0089 3.3617 O 0 0 0 0 0 0 5.7753 3.3546 2.6704 O 0 0 0 0 0 0 3.9110 2.9394 0.9800 N 0 0 0 0 0 0 4.2468 3.7527 -0.0369 C 0 0 0 0 0 0 5.6050 3.9798 -0.3436 C 0 0 0 0 0 0 5.9647 4.8237 -1.4120 C 0 0 0 0 0 0 4.9736 5.4489 -2.1983 C 0 0 0 0 0 0 3.6140 5.2115 -1.8952 C 0 0 0 0 0 0 3.2453 4.3713 -0.8235 C 0 0 0 0 0 0 1.9140 4.1756 -0.5687 O 0 0 0 0 0 0 5.3649 6.3490 -3.3403 C 0 0 0 0 0 0 4.4683 6.8885 -4.0268 O 0 0 0 0 0 0 -2.8842 8.6622 3.9668 H 0 0 0 0 0 0 -1.2770 9.1320 4.5218 H 0 0 0 0 0 0 -1.4553 8.0826 3.1188 H 0 0 0 0 0 0 -2.4247 6.2818 4.5872 H 0 0 0 0 0 0 -2.2994 7.3376 5.9683 H 0 0 0 0 0 0 -0.0224 4.0363 5.0560 H 0 0 0 0 0 0 0.3645 4.0805 8.7830 H 0 0 0 0 0 0 0.5272 2.0254 10.1025 H 0 0 0 0 0 0 -0.3440 1.7395 5.2152 H 0 0 0 0 0 0 1.1014 -1.1927 8.8838 H 0 0 0 0 0 0 0.4841 -0.3468 10.3058 H 0 0 0 0 0 0 -0.6384 -1.1436 9.1986 H 0 0 0 0 0 0 -0.2272 5.2784 3.6762 H 0 0 0 0 0 0 2.0070 7.9764 4.5600 H 0 0 0 0 0 0 4.4441 7.7754 4.2203 H 0 0 0 0 0 0 5.4041 5.6647 3.3365 H 0 0 0 0 0 0 2.8951 2.7816 1.0222 H 0 0 0 0 0 0 6.3814 3.5036 0.2350 H 0 0 0 0 0 0 7.0056 4.9974 -1.6429 H 0 0 0 0 0 0 2.8532 5.6866 -2.4970 H 0 0 0 0 0 0 1.6952 3.7369 0.2705 H 0 0 0 0 0 0 1.3987 3.0930 1.7065 O 0 5 0 0 0 0 6.5827 6.5327 -3.5709 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 41 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 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 43 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 59 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC04069040 > 3_S_16_5_2_4 > -48.1523 > 0.000108099 > 1 > 3_S_16_5_2_4 $$$$ ZINC04069042 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.7432 6.0760 5.1732 C 0 0 0 0 0 0 2.3091 4.6557 5.5681 C 0 0 0 0 0 0 3.2639 3.5600 5.0530 C 0 0 1 0 0 0 4.2632 3.8005 5.4154 H 0 0 0 0 0 0 2.9009 2.2024 5.6949 C 0 0 0 0 0 0 3.2136 2.0145 6.8715 O 0 0 0 0 0 0 2.2761 1.2925 4.9231 N 0 0 0 0 0 0 1.9258 -0.0541 5.2170 C 0 0 0 0 0 0 1.6691 -0.9058 4.1100 C 0 0 0 0 0 0 1.3082 -2.2589 4.2944 C 0 0 0 0 0 0 1.2014 -2.7332 5.6099 C 0 0 0 0 0 0 1.4359 -1.9136 6.6942 C 0 0 0 0 0 0 1.7976 -0.5656 6.5376 C 0 0 0 0 0 0 1.2562 -2.6177 7.8421 O 0 0 0 0 0 0 0.9065 -3.9169 7.4428 C 0 0 0 0 0 0 0.8698 -3.9770 6.0414 O 0 0 0 0 0 0 3.2835 3.5635 3.5921 N 0 0 0 0 0 0 4.2055 2.9316 2.8305 C 0 0 0 0 0 0 5.5745 3.1566 3.0943 C 0 0 0 0 0 0 6.5665 2.4990 2.3491 C 0 0 0 0 0 0 6.1938 1.5734 1.3609 C 0 0 0 0 0 0 4.8311 1.3245 1.0932 C 0 0 0 0 0 0 3.8141 2.0412 1.7831 C 0 0 0 0 0 0 2.3592 1.8665 1.4212 C 0 0 0 0 0 0 2.0197 1.7898 0.2192 O 0 0 0 0 0 0 4.4743 -0.0229 -0.0540 S 0 0 0 0 0 0 5.7435 -0.6056 -0.5223 O 0 0 0 0 0 0 3.4465 -0.9097 0.5132 O 0 0 0 0 0 0 3.7716 0.7409 -1.4200 N 0 0 0 0 0 0 4.3667 1.6250 -2.2402 C 0 0 0 0 0 0 5.5136 1.2521 -2.9721 C 0 0 0 0 0 0 6.1356 2.1690 -3.8413 C 0 0 0 0 0 0 5.6175 3.4719 -4.0009 C 0 0 0 0 0 0 4.4633 3.8396 -3.2735 C 0 0 0 0 0 0 3.8370 2.9286 -2.3972 C 0 0 0 0 0 0 2.7219 3.3341 -1.7132 O 0 0 0 0 0 0 6.2856 4.4467 -4.9342 C 0 0 0 0 0 0 5.8049 5.5950 -5.0632 O 0 0 0 0 0 0 3.7444 6.2975 5.5424 H 0 0 0 0 0 0 2.7547 6.1966 4.0891 H 0 0 0 0 0 0 2.0600 6.8202 5.5809 H 0 0 0 0 0 0 1.2997 4.4669 5.1987 H 0 0 0 0 0 0 2.2464 4.6024 6.6563 H 0 0 0 0 0 0 2.0704 1.5892 3.9598 H 0 0 0 0 0 0 1.7514 -0.5237 3.1006 H 0 0 0 0 0 0 1.1210 -2.9000 3.4463 H 0 0 0 0 0 0 1.9603 0.0439 7.4120 H 0 0 0 0 0 0 -0.0752 -4.1695 7.8438 H 0 0 0 0 0 0 1.6469 -4.6241 7.8174 H 0 0 0 0 0 0 2.3626 3.2997 3.2134 H 0 0 0 0 0 0 5.8736 3.8545 3.8615 H 0 0 0 0 0 0 7.6103 2.6875 2.5491 H 0 0 0 0 0 0 6.9549 1.0355 0.8154 H 0 0 0 0 0 0 2.8915 1.1113 -1.0367 H 0 0 0 0 0 0 5.9214 0.2576 -2.8772 H 0 0 0 0 0 0 7.0148 1.8812 -4.3991 H 0 0 0 0 0 0 4.0632 4.8354 -3.3956 H 0 0 0 0 0 0 2.4174 2.7503 -0.9985 H 0 0 0 0 0 0 1.5159 1.9183 2.3470 O 0 5 0 0 0 0 7.3079 4.0779 -5.5575 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 59 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC04069042 > 3_S_17_5_2_4 > -37.3273 > 0.000104076 > 1 > 3_S_17_5_2_4 $$$$ ZINC04069051 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.8162 7.3683 3.9588 C 0 0 0 0 0 0 1.7485 7.5183 4.9921 C 0 0 0 0 0 0 0.6194 6.7917 5.2575 C 0 0 0 0 0 0 0.0230 7.4695 6.3626 C 0 0 0 0 0 0 0.7285 8.5175 6.7630 N 0 0 0 0 0 0 1.7718 8.5403 5.9102 N 0 0 0 0 0 0 2.4846 9.2559 5.9422 H 0 0 0 0 0 0 -1.2493 7.1307 7.0778 C 0 0 0 0 0 0 0.1123 5.5665 4.5431 C 0 0 0 0 0 0 0.2501 4.3098 5.4187 C 0 0 0 0 0 0 -0.0908 3.0984 4.6884 N 0 0 0 0 0 0 0.7609 2.5833 3.7788 C 0 0 0 0 0 0 1.9933 2.0895 4.2562 C 0 0 0 0 0 0 2.9593 1.5935 3.3692 C 0 0 0 0 0 0 2.6905 1.5843 1.9922 C 0 0 0 0 0 0 1.4602 2.0674 1.4947 C 0 0 0 0 0 0 0.4701 2.5881 2.3782 C 0 0 0 0 0 0 -0.8242 3.1773 1.8569 C 0 0 0 0 0 0 -1.8595 3.0536 2.5502 O 0 0 0 0 0 0 1.2586 1.9784 -0.2964 S 0 0 0 0 0 0 -0.0549 1.4195 -0.6498 O 0 0 0 0 0 0 2.4690 1.3876 -0.8945 O 0 0 0 0 0 0 1.2595 3.6254 -0.7830 N 0 0 0 0 0 0 2.1794 4.5502 -0.4490 C 0 0 0 0 0 0 3.5537 4.3204 -0.6756 C 0 0 0 0 0 0 4.5118 5.2749 -0.2796 C 0 0 0 0 0 0 4.1128 6.4823 0.3329 C 0 0 0 0 0 0 2.7347 6.7287 0.5152 C 0 0 0 0 0 0 1.7725 5.7696 0.1436 C 0 0 0 0 0 0 0.4523 6.0388 0.3799 O 0 0 0 0 0 0 5.1397 7.4806 0.7964 C 0 0 0 0 0 0 4.7609 8.4979 1.4202 O 0 0 0 0 0 0 3.8097 7.3844 4.4055 H 0 0 0 0 0 0 2.7190 6.4311 3.4120 H 0 0 0 0 0 0 2.7688 8.1801 3.2328 H 0 0 0 0 0 0 -1.9594 6.6519 6.4039 H 0 0 0 0 0 0 -1.0574 6.4466 7.9032 H 0 0 0 0 0 0 -1.7261 8.0236 7.4813 H 0 0 0 0 0 0 0.6511 5.4230 3.6059 H 0 0 0 0 0 0 -0.9302 5.6924 4.2481 H 0 0 0 0 0 0 -0.3959 4.3881 6.2927 H 0 0 0 0 0 0 1.2724 4.2365 5.7911 H 0 0 0 0 0 0 -0.9922 3.1910 4.1903 H 0 0 0 0 0 0 2.2036 2.1033 5.3152 H 0 0 0 0 0 0 3.9050 1.2313 3.7421 H 0 0 0 0 0 0 3.4377 1.2101 1.3090 H 0 0 0 0 0 0 0.3321 3.9355 -0.4707 H 0 0 0 0 0 0 3.8868 3.4078 -1.1442 H 0 0 0 0 0 0 5.5646 5.0878 -0.4336 H 0 0 0 0 0 0 2.4210 7.6573 0.9676 H 0 0 0 0 0 0 -0.0941 5.2498 0.5554 H 0 0 0 0 0 0 -0.8206 3.8836 0.8220 O 0 5 0 0 0 0 6.3488 7.2532 0.5623 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 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 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 52 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC04069051 > -44.9155 > 8.25965e-05 > 1 $$$$ ZINC04069052 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.8952 6.7535 3.2973 C 0 0 0 0 0 0 3.4827 5.3177 3.5420 C 0 0 0 0 0 0 2.1333 4.9249 3.4371 C 0 0 0 0 0 0 1.8006 3.5621 3.5962 C 0 0 0 0 0 0 2.7568 2.6199 3.8212 N 0 3 0 0 0 0 4.0581 2.9939 3.9707 C 0 0 0 0 0 0 4.4562 4.3394 3.8234 C 0 0 0 0 0 0 2.3365 1.2149 4.0046 C 0 0 0 0 0 0 3.2999 0.2163 3.3230 C 0 0 1 0 0 0 4.0396 0.7218 2.7002 H 0 0 0 0 0 0 4.0498 -0.5739 4.3894 C 0 0 0 0 0 0 4.0372 -1.8215 4.2684 O 0 0 0 0 0 0 2.6257 -0.7737 2.5013 N 0 0 0 0 0 0 2.7434 -0.7737 1.1531 C 0 0 0 0 0 0 3.2943 -1.9467 0.5957 C 0 0 0 0 0 0 3.5767 -2.0337 -0.7776 C 0 0 0 0 0 0 3.3084 -0.9379 -1.6141 C 0 0 0 0 0 0 2.7417 0.2395 -1.0833 C 0 0 0 0 0 0 2.4373 0.3392 0.3004 C 0 0 0 0 0 0 1.8675 1.6286 0.8202 C 0 0 0 0 0 0 2.6118 2.6381 0.8350 O 0 0 0 0 0 0 2.3924 1.5754 -2.2506 S 0 0 0 0 0 0 2.9421 1.2093 -3.5666 O 0 0 0 0 0 0 0.9807 1.9740 -2.1503 O 0 0 0 0 0 0 3.3096 2.9301 -1.6948 N 0 0 0 0 0 0 4.6129 3.2184 -1.8798 C 0 0 0 0 0 0 5.1725 3.2291 -3.1758 C 0 0 0 0 0 0 6.5161 3.6040 -3.3734 C 0 0 0 0 0 0 7.3236 3.9861 -2.2813 C 0 0 0 0 0 0 6.7652 3.9708 -0.9848 C 0 0 0 0 0 0 5.4224 3.5946 -0.7781 C 0 0 0 0 0 0 4.9302 3.6203 0.4994 O 0 0 0 0 0 0 8.7491 4.4186 -2.4995 C 0 0 0 0 0 0 9.4307 4.7834 -1.5150 O 0 0 0 0 0 0 3.0460 7.4321 3.3785 H 0 0 0 0 0 0 4.6532 7.0668 4.0154 H 0 0 0 0 0 0 4.3147 6.8498 2.2943 H 0 0 0 0 0 0 1.3617 5.6324 3.1719 H 0 0 0 0 0 0 0.7949 3.1914 3.4644 H 0 0 0 0 0 0 4.7694 2.2108 4.1782 H 0 0 0 0 0 0 5.5066 4.5917 3.8743 H 0 0 0 0 0 0 1.3245 1.0959 3.6257 H 0 0 0 0 0 0 2.2551 1.0663 5.0817 H 0 0 0 0 0 0 3.0114 -1.6081 2.9861 H 0 0 0 0 0 0 3.5411 -2.7810 1.2378 H 0 0 0 0 0 0 4.0168 -2.9322 -1.1825 H 0 0 0 0 0 0 3.5341 -0.9967 -2.6684 H 0 0 0 0 0 0 3.0118 3.0777 -0.7229 H 0 0 0 0 0 0 4.5723 2.9752 -4.0352 H 0 0 0 0 0 0 6.9373 3.6191 -4.3682 H 0 0 0 0 0 0 7.3813 4.2639 -0.1476 H 0 0 0 0 0 0 4.0354 3.2558 0.6045 H 0 0 0 0 0 0 4.5310 0.0889 5.3304 O 0 5 0 0 0 0 0.7353 1.6805 1.3432 O 0 5 0 0 0 0 9.2084 4.4121 -3.6648 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 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 53 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 M CHG 4 5 1 53 -1 54 -1 55 -1 M END > ZINC04069052 > 9_S_13_11_8_10 > -132.319 > 0.000109189 > 1 > 9_S_13_11_8_10 $$$$ ZINC04069058 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.8728 9.2300 5.1728 C 0 0 0 0 0 0 1.8226 9.1039 6.1242 O 0 0 0 0 0 0 1.0964 7.9307 6.1270 C 0 0 0 0 0 0 1.4104 6.8064 5.3249 C 0 0 0 0 0 0 0.6294 5.6369 5.3868 C 0 0 0 0 0 0 -0.4812 5.5567 6.2574 C 0 0 0 0 0 0 -0.8029 6.6840 7.0449 C 0 0 0 0 0 0 -0.0213 7.8532 6.9852 C 0 0 0 0 0 0 -0.5151 9.4230 8.1617 Br 0 0 0 0 0 0 -1.3274 4.3327 6.3616 C 0 0 0 0 0 0 -2.3864 4.3010 6.9915 O 0 0 0 0 0 0 -0.8013 3.0251 5.7514 C 0 0 0 0 0 0 -1.0776 2.8982 4.3269 N 0 0 0 0 0 0 -0.1577 2.6275 3.3798 C 0 0 0 0 0 0 0.7340 1.5592 3.6168 C 0 0 0 0 0 0 1.7168 1.2235 2.6741 C 0 0 0 0 0 0 1.7904 1.9380 1.4685 C 0 0 0 0 0 0 0.9012 3.0033 1.2077 C 0 0 0 0 0 0 -0.0626 3.4010 2.1797 C 0 0 0 0 0 0 -0.9172 4.6357 1.9781 C 0 0 0 0 0 0 -2.0569 4.6703 2.4951 O 0 0 0 0 0 0 1.0311 3.7442 -0.4346 S 0 0 0 0 0 0 -0.3023 3.9049 -1.0333 O 0 0 0 0 0 0 2.0755 3.0411 -1.2001 O 0 0 0 0 0 0 1.6437 5.3211 -0.1479 N 0 0 0 0 0 0 2.7906 5.6404 0.4789 C 0 0 0 0 0 0 4.0251 5.1141 0.0407 C 0 0 0 0 0 0 5.2217 5.4520 0.7040 C 0 0 0 0 0 0 5.2061 6.3323 1.8068 C 0 0 0 0 0 0 3.9731 6.8731 2.2279 C 0 0 0 0 0 0 2.7705 6.5303 1.5794 C 0 0 0 0 0 0 1.6016 7.0735 2.0388 O 0 0 0 0 0 0 6.4807 6.6898 2.5223 C 0 0 0 0 0 0 6.4264 7.4662 3.5031 O 0 0 0 0 0 0 3.6637 8.4982 5.3456 H 0 0 0 0 0 0 2.5000 9.1246 4.1526 H 0 0 0 0 0 0 3.3210 10.2195 5.2565 H 0 0 0 0 0 0 2.2433 6.8155 4.6378 H 0 0 0 0 0 0 0.8949 4.8165 4.7367 H 0 0 0 0 0 0 -1.6549 6.6577 7.7077 H 0 0 0 0 0 0 -1.2705 2.1901 6.2710 H 0 0 0 0 0 0 0.2693 2.9537 5.9428 H 0 0 0 0 0 0 -1.7204 3.6184 3.9478 H 0 0 0 0 0 0 0.6638 0.9859 4.5290 H 0 0 0 0 0 0 2.3999 0.4099 2.8653 H 0 0 0 0 0 0 2.5290 1.6616 0.7311 H 0 0 0 0 0 0 0.8436 5.7766 0.3093 H 0 0 0 0 0 0 4.0677 4.4518 -0.8096 H 0 0 0 0 0 0 6.1651 5.0435 0.3719 H 0 0 0 0 0 0 3.9643 7.5536 3.0641 H 0 0 0 0 0 0 0.7922 6.5776 1.8145 H 0 0 0 0 0 0 -0.4230 5.6490 1.4320 O 0 5 0 0 0 0 7.5574 6.1945 2.1176 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 40 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 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC04069058 > -10.894 > 8.72373e-05 > 1 $$$$ ZINC04069076 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.4741 0.3770 4.4066 C 0 0 0 0 0 0 -2.4031 1.1190 4.9281 C 0 0 0 0 0 0 -1.2250 1.3189 4.1731 C 0 0 0 0 0 0 -1.1012 0.7431 2.8684 C 0 0 0 0 0 0 -2.2257 0.0543 2.3309 C 0 0 0 0 0 0 -3.3893 -0.1412 3.1053 C 0 0 0 0 0 0 -2.3059 -0.5336 0.6241 S 0 0 0 0 0 0 -1.7973 0.4920 -0.2993 O 0 0 0 0 0 0 -3.6377 -1.1143 0.3779 O 0 0 0 0 0 0 -1.2035 -1.8467 0.5642 N 0 0 0 0 0 0 -1.3060 -3.0091 1.2328 C 0 0 0 0 0 0 -2.4045 -3.8634 1.0013 C 0 0 0 0 0 0 -2.5164 -5.0866 1.6901 C 0 0 0 0 0 0 -1.5281 -5.4822 2.6165 C 0 0 0 0 0 0 -0.4236 -4.6290 2.8388 C 0 0 0 0 0 0 -0.3063 -3.3996 2.1561 C 0 0 0 0 0 0 0.7826 -2.6080 2.4079 O 0 0 0 0 0 0 -1.6535 -6.7925 3.3485 C 0 0 0 0 0 0 -0.7627 -7.1258 4.1621 O 0 0 0 0 0 0 0.1995 0.8138 2.0971 C 0 0 0 0 0 0 0.9015 1.8487 2.1738 O 0 0 0 0 0 0 -0.2283 2.0571 4.7058 N 0 0 0 0 0 0 -0.0771 2.6047 6.0381 C 0 0 0 0 0 0 1.2191 3.4169 6.1558 C 0 0 0 0 0 0 1.4011 3.9140 7.5212 N 0 0 0 0 0 0 2.1125 3.2843 8.4604 C 0 0 0 0 0 0 2.7556 2.2465 8.3190 O 0 0 0 0 0 0 2.0540 4.0173 9.8027 C 0 0 2 0 0 0 3.0743 4.3153 10.0453 H 0 0 0 0 0 0 1.5025 3.0938 10.9282 C 0 0 0 0 0 0 -0.0129 3.0568 10.9639 C 0 0 0 0 0 0 -0.7271 4.1559 10.6925 C 0 0 0 0 0 0 -0.0687 5.4725 10.3396 C 0 0 0 0 0 0 1.1924 5.2644 9.4612 C 0 0 2 0 0 0 1.8060 6.1649 9.4918 H 0 0 0 0 0 0 0.8322 5.0254 7.9946 C 0 0 0 0 0 0 0.1093 5.7999 7.3694 O 0 0 0 0 0 0 -2.4508 4.2142 10.7111 Cl 0 0 0 0 0 0 -4.3653 0.2215 4.9949 H 0 0 0 0 0 0 -2.4958 1.5306 5.9208 H 0 0 0 0 0 0 -4.2249 -0.6850 2.6910 H 0 0 0 0 0 0 -0.3055 -1.3770 0.7509 H 0 0 0 0 0 0 -3.1671 -3.5880 0.2894 H 0 0 0 0 0 0 -3.3603 -5.7370 1.5122 H 0 0 0 0 0 0 0.3361 -4.9297 3.5452 H 0 0 0 0 0 0 0.7517 -1.7026 2.0534 H 0 0 0 0 0 0 0.5197 2.2036 4.0099 H 0 0 0 0 0 0 -0.9377 3.2360 6.2637 H 0 0 0 0 0 0 -0.0749 1.7797 6.7521 H 0 0 0 0 0 0 2.0706 2.7993 5.8617 H 0 0 0 0 0 0 1.1994 4.2526 5.4535 H 0 0 0 0 0 0 1.8742 2.0744 10.8063 H 0 0 0 0 0 0 1.8593 3.4304 11.9016 H 0 0 0 0 0 0 -0.4976 2.1293 11.2361 H 0 0 0 0 0 0 0.2100 5.9677 11.2696 H 0 0 0 0 0 0 -0.7862 6.1300 9.8450 H 0 0 0 0 0 0 -2.6514 -7.5154 3.1211 O 0 5 0 0 0 0 0.6062 -0.2096 1.4960 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 41 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 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 57 1 0 0 0 20 21 2 0 0 0 20 58 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 36 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 34 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 38 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 37 2 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC04069076 > 28_R_26_34_30_29 > 34_S_36_28_33_35 > -23.3864 > 8.59594e-05 > 1 > 28_R_26_34_30_29 > 34_S_36_28_33_35 $$$$ ZINC04069084 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.3526 1.8193 3.2483 C 0 0 0 0 0 0 2.4100 2.4528 4.0658 C 0 0 0 0 0 0 1.1171 2.7447 3.5828 C 0 0 0 0 0 0 0.7258 2.3898 2.2474 C 0 0 0 0 0 0 1.7265 1.7959 1.4130 C 0 0 0 0 0 0 3.0111 1.5040 1.9266 C 0 0 0 0 0 0 1.5523 1.4681 -0.3628 S 0 0 0 0 0 0 0.3801 0.6257 -0.6420 O 0 0 0 0 0 0 2.8620 1.0714 -0.9101 O 0 0 0 0 0 0 1.2623 3.0234 -1.0429 N 0 0 0 0 0 0 1.7673 4.1654 -0.5442 C 0 0 0 0 0 0 3.1368 4.2795 -0.2242 C 0 0 0 0 0 0 3.5832 5.3523 0.5726 C 0 0 0 0 0 0 2.6720 6.3328 1.0218 C 0 0 0 0 0 0 1.3386 6.2983 0.5619 C 0 0 0 0 0 0 0.8822 5.2109 -0.2012 C 0 0 0 0 0 0 -0.4479 5.1110 -0.4922 O 0 0 0 0 0 0 3.0682 7.3071 2.0904 C 0 0 0 0 0 0 2.1841 8.0446 2.5814 O 0 0 0 0 0 0 -0.6836 2.6833 1.7481 C 0 0 0 0 0 0 -1.5928 2.8703 2.5890 O 0 0 0 0 0 0 0.2908 3.4132 4.4140 N 0 0 0 0 0 0 0.6209 4.6348 5.1441 C 0 0 0 0 0 0 1.2407 5.7426 4.2586 C 0 0 0 0 0 0 1.5075 6.9610 5.0580 N 0 3 0 0 0 0 0.4567 7.7644 5.3704 C 0 0 0 0 0 0 0.5884 8.7708 6.3519 C 0 0 0 0 0 0 1.8254 8.9399 7.0079 C 0 0 0 0 0 0 2.9156 8.1342 6.6166 C 0 0 0 0 0 0 2.7267 7.1399 5.6306 C 0 0 0 0 0 0 1.9695 9.9411 8.1196 C 0 0 0 0 0 0 3.0700 10.0171 8.7068 O 0 0 0 0 0 0 4.3419 1.6047 3.6229 H 0 0 0 0 0 0 2.6874 2.7150 5.0756 H 0 0 0 0 0 0 3.7593 1.0569 1.2904 H 0 0 0 0 0 0 0.2475 3.1022 -0.9941 H 0 0 0 0 0 0 3.8283 3.4965 -0.4970 H 0 0 0 0 0 0 4.6080 5.3870 0.9135 H 0 0 0 0 0 0 0.6377 7.0509 0.8919 H 0 0 0 0 0 0 -0.7956 4.2805 -0.1114 H 0 0 0 0 0 0 -0.6505 3.3825 3.9711 H 0 0 0 0 0 0 -0.2999 5.0008 5.6003 H 0 0 0 0 0 0 1.2940 4.3887 5.9661 H 0 0 0 0 0 0 2.1839 5.4096 3.8282 H 0 0 0 0 0 0 0.5823 6.0242 3.4358 H 0 0 0 0 0 0 -0.4703 7.5513 4.8610 H 0 0 0 0 0 0 -0.2347 9.4097 6.6434 H 0 0 0 0 0 0 3.8710 8.2955 7.0977 H 0 0 0 0 0 0 3.5121 6.4792 5.2956 H 0 0 0 0 0 0 4.1849 7.1848 2.6345 O 0 5 0 0 0 0 -0.9347 2.8430 0.5337 O 0 5 0 0 0 0 0.9659 10.6160 8.4361 O 0 5 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 22 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 35 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 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 M CHG 4 25 1 50 -1 51 -1 52 -1 M END > ZINC04069084 > -100.409 > 0.000112896 > 1 $$$$ ZINC04069087 3D Structure written by MMmdl. 64 69 0 0 1 0 999 V2000 3.8073 4.5269 -0.8756 C 0 0 0 0 0 0 3.3649 4.5777 0.4550 C 0 0 0 0 0 0 2.1067 4.0522 0.8328 C 0 0 0 0 0 0 1.2526 3.4889 -0.1731 C 0 0 0 0 0 0 1.7576 3.3619 -1.4991 C 0 0 0 0 0 0 3.0132 3.9011 -1.8466 C 0 0 0 0 0 0 0.9332 2.3956 -2.7886 S 0 0 0 0 0 0 1.7741 2.3972 -3.9989 O 0 0 0 0 0 0 0.4764 1.1067 -2.2471 O 0 0 0 0 0 0 -0.4794 3.2782 -3.1995 N 0 0 0 0 0 0 -0.5518 4.4421 -3.8681 C 0 0 0 0 0 0 -0.0723 4.5288 -5.1919 C 0 0 0 0 0 0 -0.1832 5.7321 -5.9152 C 0 0 0 0 0 0 -0.7824 6.8686 -5.3314 C 0 0 0 0 0 0 -1.2609 6.7787 -4.0040 C 0 0 0 0 0 0 -1.1510 5.5769 -3.2712 C 0 0 0 0 0 0 -1.6367 5.5353 -1.9908 O 0 0 0 0 0 0 -0.9139 8.1460 -6.1194 C 0 0 0 0 0 0 -1.4603 9.1395 -5.5892 O 0 0 0 0 0 0 -0.1694 3.0753 0.1350 C 0 0 0 0 0 0 -1.0766 3.3794 -0.6779 O 0 0 0 0 0 0 1.7190 4.0752 2.1333 N 0 0 0 0 0 0 2.3443 4.4748 3.3941 C 0 0 2 0 0 0 2.5951 6.0075 3.4497 C 0 0 0 0 0 0 3.1770 6.3945 4.8282 C 0 0 2 0 0 0 3.3513 7.4697 4.8628 H 0 0 0 0 0 0 4.5199 5.6322 5.0266 C 0 0 0 0 0 0 4.2378 4.1039 5.0460 C 0 0 2 0 0 0 5.1530 3.5467 5.2480 H 0 0 0 0 0 0 3.6577 3.6906 3.6723 C 0 0 0 0 0 0 3.2141 3.8682 6.1518 C 0 0 0 0 0 0 2.0334 4.4722 5.9024 C 0 0 0 0 0 0 2.1623 5.9922 5.9384 C 0 0 0 0 0 0 1.3833 4.1309 4.5603 C 0 0 0 0 0 0 3.8217 3.8390 7.4029 N 0 0 0 0 0 0 3.1744 4.2342 8.5887 N 0 0 0 0 0 0 3.9348 4.3322 9.6901 C 0 0 0 0 0 0 5.2484 4.5971 9.6581 N 0 5 0 0 0 0 5.5767 4.5611 10.9602 N 0 0 0 0 0 0 4.4881 4.2797 11.6997 N 0 0 0 0 0 0 3.4185 4.1231 10.9014 N 0 0 0 0 0 0 4.7678 4.9395 -1.1429 H 0 0 0 0 0 0 4.0172 5.0353 1.1767 H 0 0 0 0 0 0 3.3748 3.8152 -2.8600 H 0 0 0 0 0 0 -0.9816 3.3132 -2.2979 H 0 0 0 0 0 0 0.3726 3.6676 -5.6657 H 0 0 0 0 0 0 0.1820 5.7929 -6.9298 H 0 0 0 0 0 0 -1.7205 7.6461 -3.5535 H 0 0 0 0 0 0 -1.4536 4.7273 -1.4816 H 0 0 0 0 0 0 0.8290 3.5607 2.2225 H 0 0 0 0 0 0 3.2723 6.3403 2.6675 H 0 0 0 0 0 0 1.6593 6.5414 3.2786 H 0 0 0 0 0 0 4.9828 5.9404 5.9656 H 0 0 0 0 0 0 5.2270 5.8830 4.2358 H 0 0 0 0 0 0 3.4562 2.6185 3.6668 H 0 0 0 0 0 0 4.4083 3.8573 2.9046 H 0 0 0 0 0 0 1.1916 6.4658 5.7901 H 0 0 0 0 0 0 2.5226 6.3118 6.9172 H 0 0 0 0 0 0 0.4312 4.6534 4.4582 H 0 0 0 0 0 0 1.1481 3.0655 4.5540 H 0 0 0 0 0 0 4.8331 3.8697 7.4766 H 0 0 0 0 0 0 2.2556 3.8725 8.7790 H 0 0 0 0 0 0 -0.4758 8.1774 -7.2934 O 0 5 0 0 0 0 -0.4295 2.5390 1.2354 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 2 3 2 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 3 22 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 44 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 45 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 63 1 0 0 0 20 21 2 0 0 0 20 64 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 30 1 0 0 0 23 34 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 36 1 0 0 0 35 61 1 0 0 0 36 37 1 0 0 0 36 62 1 0 0 0 37 41 2 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 2 0 0 0 40 41 1 0 0 0 M CHG 3 38 -1 63 -1 64 -1 M END > ZINC04069087 > 23_R_22_34_30_24 > 25_R_24_33_27_26 > 28_R_31_30_27_29 > 63.2743 > 9.38333e-05 > 1 > 23_R_22_34_30_24 > 25_R_24_33_27_26 > 28_R_31_30_27_29 $$$$ ZINC04069088 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.7478 6.3599 -0.7631 C 0 0 0 0 0 0 5.6934 5.5973 -0.2370 C 0 0 0 0 0 0 4.6919 5.0662 -1.0820 C 0 0 0 0 0 0 4.7357 5.3178 -2.4898 C 0 0 0 0 0 0 5.8522 6.0307 -3.0121 C 0 0 0 0 0 0 6.8331 6.5634 -2.1491 C 0 0 0 0 0 0 6.1666 6.2211 -4.7811 S 0 0 0 0 0 0 7.4424 6.9340 -4.9676 O 0 0 0 0 0 0 5.9569 4.9441 -5.4799 O 0 0 0 0 0 0 4.9447 7.2937 -5.3266 N 0 0 0 0 0 0 4.7912 8.5786 -4.9618 C 0 0 0 0 0 0 5.7994 9.5204 -5.2556 C 0 0 0 0 0 0 5.6479 10.8694 -4.8814 C 0 0 0 0 0 0 4.4826 11.3027 -4.2139 C 0 0 0 0 0 0 3.4697 10.3589 -3.9302 C 0 0 0 0 0 0 3.6155 9.0045 -4.2981 C 0 0 0 0 0 0 2.6072 8.1279 -3.9970 O 0 0 0 0 0 0 4.3277 12.7470 -3.8163 C 0 0 0 0 0 0 3.2839 13.1101 -3.2289 O 0 0 0 0 0 0 3.6154 4.8653 -3.3985 C 0 0 0 0 0 0 3.2026 5.6416 -4.2922 O 0 0 0 0 0 0 3.7054 4.3198 -0.5393 N 0 0 0 0 0 0 3.7726 3.5236 0.6779 C 0 0 0 0 0 0 2.5133 2.7204 0.9665 C 0 0 0 0 0 0 1.2320 3.3192 0.9427 C 0 0 0 0 0 0 0.1134 2.5210 1.2327 C 0 0 0 0 0 0 0.3113 1.1637 1.5378 C 0 0 0 0 0 0 1.6246 0.6653 1.5342 C 0 0 0 0 0 0 2.7067 1.4214 1.2737 N 0 0 0 0 0 0 1.0676 4.6373 0.6284 O 0 0 0 0 0 0 7.4994 6.7740 -0.1085 H 0 0 0 0 0 0 5.6576 5.4409 0.8297 H 0 0 0 0 0 0 7.6622 7.1214 -2.5580 H 0 0 0 0 0 0 4.0889 6.7437 -5.1646 H 0 0 0 0 0 0 6.6952 9.2142 -5.7735 H 0 0 0 0 0 0 6.4233 11.5875 -5.1052 H 0 0 0 0 0 0 2.5755 10.6881 -3.4216 H 0 0 0 0 0 0 2.7965 7.1841 -4.1336 H 0 0 0 0 0 0 3.1904 3.8682 -1.3180 H 0 0 0 0 0 0 3.9447 4.1772 1.5326 H 0 0 0 0 0 0 4.6266 2.8484 0.6093 H 0 0 0 0 0 0 -0.8800 2.9442 1.2135 H 0 0 0 0 0 0 -0.5251 0.5192 1.7550 H 0 0 0 0 0 0 1.8132 -0.3736 1.7613 H 0 0 0 0 0 0 1.8191 4.9491 0.1223 H 0 0 0 0 0 0 5.2534 13.5474 -4.0856 O 0 5 0 0 0 0 3.0427 3.7798 -3.1482 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 22 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 33 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 30 45 1 0 0 0 M CHG 2 46 -1 47 -1 M END > ZINC04069088 > -50.2936 > 4.7403e-05 > 1 $$$$ ZINC04069109 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.1245 2.8826 -2.1994 C 0 0 0 0 0 0 -1.4758 2.0768 -1.2340 O 0 0 0 0 0 0 -2.1426 1.7480 -0.1178 C 0 0 0 0 0 0 -3.1572 2.3276 0.2812 O 0 0 0 0 0 0 -1.5323 0.6278 0.6090 C 0 0 0 0 0 0 -2.1561 -0.3674 1.3409 C 0 0 0 0 0 0 -1.1803 -1.2769 1.9106 C 0 0 0 0 0 0 -1.3428 -2.4236 2.7220 C 0 0 0 0 0 0 -0.2526 -3.1916 3.1901 C 0 0 0 0 0 0 1.0582 -2.8022 2.8365 C 0 0 0 0 0 0 1.2670 -1.6695 2.0312 C 0 0 0 0 0 0 0.1663 -0.9205 1.5808 C 0 0 0 0 0 0 0.2076 0.5130 0.5756 S 0 0 0 0 0 0 -0.4797 -4.3783 4.0430 N 0 3 0 0 0 0 0.4960 -5.0418 4.3840 O 0 0 0 0 0 0 -1.6282 -4.6342 4.3913 O 0 5 0 0 0 0 -3.6457 -0.4977 1.5007 C 0 0 0 0 0 0 -4.1392 -0.8513 0.1797 N 0 0 0 0 0 0 -5.2148 -0.2933 -0.4188 C 0 0 0 0 0 0 -6.3375 0.0266 0.3778 C 0 0 0 0 0 0 -7.4561 0.6671 -0.1776 C 0 0 0 0 0 0 -7.4377 1.0423 -1.5298 C 0 0 0 0 0 0 -6.3224 0.7408 -2.3397 C 0 0 0 0 0 0 -5.2217 0.0035 -1.8189 C 0 0 0 0 0 0 -4.1100 -0.4632 -2.7321 C 0 0 0 0 0 0 -4.3968 -0.9025 -3.8708 O 0 0 0 0 0 0 -6.3282 1.4621 -3.9962 S 0 0 0 0 0 0 -7.5570 2.2561 -4.1705 O 0 0 0 0 0 0 -5.0296 2.0926 -4.2821 O 0 0 0 0 0 0 -6.4769 0.1256 -5.0607 N 0 0 0 0 0 0 -7.5319 -0.7010 -5.1683 C 0 0 0 0 0 0 -8.7886 -0.1957 -5.5625 C 0 0 0 0 0 0 -9.8962 -1.0559 -5.6909 C 0 0 0 0 0 0 -9.7656 -2.4376 -5.4358 C 0 0 0 0 0 0 -8.5035 -2.9421 -5.0491 C 0 0 0 0 0 0 -7.3897 -2.0863 -4.9138 C 0 0 0 0 0 0 -6.1881 -2.6241 -4.5358 O 0 0 0 0 0 0 -10.9534 -3.3524 -5.5790 C 0 0 0 0 0 0 -10.8131 -4.5754 -5.3532 O 0 0 0 0 0 0 -1.4805 3.0130 -3.0684 H 0 0 0 0 0 0 -3.0485 2.4090 -2.5340 H 0 0 0 0 0 0 -2.3638 3.8660 -1.7943 H 0 0 0 0 0 0 -2.3455 -2.7314 2.9746 H 0 0 0 0 0 0 1.9028 -3.3827 3.1803 H 0 0 0 0 0 0 2.2638 -1.3696 1.7451 H 0 0 0 0 0 0 -3.9179 -1.2769 2.2118 H 0 0 0 0 0 0 -4.0849 0.4372 1.8513 H 0 0 0 0 0 0 -3.4064 -0.9400 -0.5424 H 0 0 0 0 0 0 -6.3503 -0.2276 1.4265 H 0 0 0 0 0 0 -8.3118 0.8983 0.4378 H 0 0 0 0 0 0 -8.2748 1.5815 -1.9474 H 0 0 0 0 0 0 -5.6051 -0.3922 -4.8763 H 0 0 0 0 0 0 -8.9103 0.8552 -5.7748 H 0 0 0 0 0 0 -10.8576 -0.6655 -5.9914 H 0 0 0 0 0 0 -8.3998 -3.9996 -4.8551 H 0 0 0 0 0 0 -5.4852 -1.9938 -4.3025 H 0 0 0 0 0 0 -2.9374 -0.4978 -2.2966 O 0 5 0 0 0 0 -12.0534 -2.8603 -5.9225 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 34 35 2 0 0 0 34 38 1 0 0 0 35 36 1 0 0 0 35 55 1 0 0 0 36 37 1 0 0 0 37 56 1 0 0 0 38 39 2 0 0 0 38 58 1 0 0 0 M CHG 4 14 1 16 -1 57 -1 58 -1 M END > ZINC04069109 > -29.4458 > 9.09211e-05 > 1 $$$$ ZINC04069118 3D Structure written by MMmdl. 52 58 0 0 1 0 999 V2000 2.4640 1.3096 3.3504 C 0 0 0 0 0 0 1.5620 2.0282 4.1501 C 0 0 0 0 0 0 0.5421 2.8059 3.5628 C 0 0 0 0 0 0 0.4123 2.8804 2.1421 C 0 0 0 0 0 0 1.3193 2.1234 1.3477 C 0 0 0 0 0 0 2.3391 1.3566 1.9526 C 0 0 0 0 0 0 1.2347 2.0480 -0.4532 S 0 0 0 0 0 0 -0.1484 1.8186 -0.8975 O 0 0 0 0 0 0 2.3016 1.1619 -0.9507 O 0 0 0 0 0 0 1.6685 3.6316 -0.9556 N 0 0 0 0 0 0 2.8387 4.2498 -0.7126 C 0 0 0 0 0 0 4.0405 3.7084 -1.2157 C 0 0 0 0 0 0 5.2716 4.3461 -0.9669 C 0 0 0 0 0 0 5.3229 5.5406 -0.2171 C 0 0 0 0 0 0 4.1172 6.0866 0.2762 C 0 0 0 0 0 0 2.8808 5.4524 0.0351 C 0 0 0 0 0 0 1.7446 6.0250 0.5405 O 0 0 0 0 0 0 6.6412 6.2183 0.0477 C 0 0 0 0 0 0 6.6594 7.2747 0.7188 O 0 0 0 0 0 0 -0.6220 3.7835 1.5099 C 0 0 0 0 0 0 -1.7340 3.9018 2.0732 O 0 0 0 0 0 0 -0.2577 3.5190 4.3799 N 0 0 0 0 0 0 0.2696 4.6661 5.0928 C 0 0 0 0 0 0 1.2517 5.6698 4.4740 C 0 0 0 0 0 0 0.3925 6.8205 5.0389 C 0 0 0 0 0 0 -0.6037 5.8008 5.6381 C 0 0 0 0 0 0 0.2246 5.7744 6.9445 C 0 0 0 0 0 0 1.0795 4.6086 6.3931 C 0 0 0 0 0 0 2.0654 5.6365 5.7888 C 0 0 0 0 0 0 1.2173 6.8053 6.3484 C 0 0 0 0 0 0 1.7664 8.0323 7.0582 C 0 0 0 0 0 0 2.2736 7.7474 8.4080 C 0 0 0 0 0 0 2.6693 7.5290 9.4747 N 0 0 0 0 0 0 3.2504 0.7279 3.8065 H 0 0 0 0 0 0 1.6601 1.9946 5.2244 H 0 0 0 0 0 0 3.0308 0.8021 1.3363 H 0 0 0 0 0 0 0.8709 4.1853 -0.6126 H 0 0 0 0 0 0 4.0261 2.8008 -1.7990 H 0 0 0 0 0 0 6.1903 3.9271 -1.3507 H 0 0 0 0 0 0 4.1529 7.0022 0.8479 H 0 0 0 0 0 0 0.9401 5.4773 0.5150 H 0 0 0 0 0 0 -1.0515 3.8040 3.7814 H 0 0 0 0 0 0 1.6629 5.6183 3.4640 H 0 0 0 0 0 0 0.1118 7.7109 4.4763 H 0 0 0 0 0 0 -1.6902 5.8513 5.5645 H 0 0 0 0 0 0 -0.1966 5.8150 7.9487 H 0 0 0 0 0 0 1.3509 3.7039 6.9361 H 0 0 0 0 0 0 3.1521 5.5660 5.8386 H 0 0 0 0 0 0 2.5851 8.4675 6.4856 H 0 0 0 0 0 0 0.9976 8.7983 7.1494 H 0 0 0 0 0 0 7.6858 5.7023 -0.4128 O 0 5 0 0 0 0 -0.3035 4.4956 0.5289 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 22 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 36 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 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 26 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 30 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 33 3 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC04069118 > 46.8582 > 0.000151939 > 1 $$$$ ZINC04069120 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -1.4570 3.7371 0.4273 C 0 0 0 0 0 0 -1.6178 2.3429 0.4448 C 0 0 0 0 0 0 -0.5128 1.4902 0.2370 C 0 0 0 0 0 0 0.7856 2.0320 -0.0151 C 0 0 0 0 0 0 0.9370 3.4472 0.0192 C 0 0 0 0 0 0 -0.1802 4.2856 0.2246 C 0 0 0 0 0 0 2.5344 4.2745 -0.1323 S 0 0 0 0 0 0 2.3391 5.7287 0.0009 O 0 0 0 0 0 0 3.5403 3.6083 0.7086 O 0 0 0 0 0 0 2.9952 4.0118 -1.7638 N 0 0 0 0 0 0 2.3552 4.4701 -2.8540 C 0 0 0 0 0 0 2.2822 5.8585 -3.0912 C 0 0 0 0 0 0 1.6238 6.3546 -4.2329 C 0 0 0 0 0 0 1.0316 5.4711 -5.1605 C 0 0 0 0 0 0 1.1093 4.0807 -4.9222 C 0 0 0 0 0 0 1.7645 3.5754 -3.7798 C 0 0 0 0 0 0 1.8054 2.2191 -3.5942 O 0 0 0 0 0 0 0.3336 6.0066 -6.3824 C 0 0 0 0 0 0 -0.1776 5.2022 -7.1936 O 0 0 0 0 0 0 1.9453 1.1307 -0.3784 C 0 0 0 0 0 0 2.7045 1.4593 -1.3195 O 0 0 0 0 0 0 -0.7236 0.1585 0.2400 N 0 0 0 0 0 0 -1.7149 -0.5275 -0.5708 C 0 0 2 0 0 0 -2.6817 -0.3856 -0.0892 H 0 0 0 0 0 0 -1.3589 -2.0286 -0.7212 C 0 0 2 0 0 0 -1.0164 -2.5001 0.2010 H 0 0 0 0 0 0 -0.3168 -1.9903 -1.8357 C 0 0 0 0 0 0 -1.2482 -1.2894 -2.8164 C 0 0 2 0 0 0 -0.8297 -1.0741 -3.8005 H 0 0 0 0 0 0 -1.7342 -0.0462 -2.0530 C 0 0 2 0 0 0 -1.1290 0.8408 -2.2446 H 0 0 0 0 0 0 -3.0759 0.1040 -2.4961 O 0 0 0 0 0 0 -3.5894 -1.0348 -2.9434 C 0 0 0 0 0 0 -4.7461 -1.2439 -3.3068 O 0 0 0 0 0 0 -2.5342 -2.1256 -2.8310 C 0 0 2 0 0 0 -2.5854 -2.8376 -3.6542 H 0 0 0 0 0 0 -2.4899 -2.8100 -1.4324 C 0 0 2 0 0 0 -2.1383 -3.8319 -1.5845 H 0 0 0 0 0 0 -3.8102 -2.9246 -0.6374 C 0 0 0 0 0 0 -4.7691 -3.6348 -1.3953 O 0 0 0 0 0 0 -2.3079 4.3842 0.5761 H 0 0 0 0 0 0 -2.5998 1.9269 0.6129 H 0 0 0 0 0 0 -0.0527 5.3579 0.2274 H 0 0 0 0 0 0 3.1138 2.9884 -1.7875 H 0 0 0 0 0 0 2.7350 6.5516 -2.3988 H 0 0 0 0 0 0 1.5690 7.4186 -4.4118 H 0 0 0 0 0 0 0.6567 3.4029 -5.6310 H 0 0 0 0 0 0 2.1904 1.9132 -2.7549 H 0 0 0 0 0 0 0.2128 -0.2810 0.2180 H 0 0 0 0 0 0 0.5685 -1.3982 -1.5941 H 0 0 0 0 0 0 0.0048 -2.9760 -2.1734 H 0 0 0 0 0 0 -3.6324 -3.4610 0.2955 H 0 0 0 0 0 0 -4.2214 -1.9529 -0.3627 H 0 0 0 0 0 0 -5.0373 -3.0791 -2.1200 H 0 0 0 0 0 0 0.2860 7.2469 -6.5527 O 0 5 0 0 0 0 2.0236 0.0020 0.1582 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 22 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 43 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 44 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 35 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 39 40 1 0 0 0 39 52 1 0 0 0 39 53 1 0 0 0 40 54 1 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC04069120 > 23_R_22_30_25_24 > 25_R_23_37_27_26 > 28_S_30_35_27_29 > 30_S_32_23_28_31 > 35_R_33_28_37_36 > 37_R_39_35_25_38 > 9.72996 > 9.41216e-05 > 1 > 23_R_22_30_25_24 > 25_R_23_37_27_26 > 28_S_30_35_27_29 > 30_S_32_23_28_31 > 35_R_33_28_37_36 > 37_R_39_35_25_38 $$$$ ZINC04069123 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.0263 5.1727 6.1254 C 0 0 0 0 0 0 0.8111 6.6196 5.9860 N 0 0 0 0 0 0 -0.3518 7.0634 5.3022 C 0 0 0 0 0 0 -0.4587 8.4422 5.0114 C 0 0 0 0 0 0 0.6510 9.3513 5.4623 C 0 0 0 0 0 0 0.6127 10.5584 5.1866 O 0 0 0 0 0 0 1.5935 8.8067 6.2775 N 0 0 0 0 0 0 1.6441 7.4860 6.6258 C 0 0 0 0 0 0 2.3799 7.0786 7.5309 O 0 0 0 0 0 0 2.6123 9.7219 6.8299 C 0 0 0 0 0 0 -1.5472 8.9651 4.3879 N 0 0 0 0 0 0 -2.5155 8.0926 4.0263 C 0 0 0 0 0 0 -2.4428 6.7162 4.3409 C 0 0 0 0 0 0 -1.3647 6.2124 4.9937 N 0 0 0 0 0 0 -3.5904 5.8186 4.0211 C 0 0 0 0 0 0 -4.6829 6.2230 3.6160 O 0 0 0 0 0 0 -3.4308 4.3153 4.3065 C 0 0 0 0 0 0 -2.8122 3.5899 3.2058 N 0 0 0 0 0 0 -1.5062 3.2559 3.2111 C 0 0 0 0 0 0 -1.0721 2.3270 4.1801 C 0 0 0 0 0 0 0.2649 1.8998 4.2134 C 0 0 0 0 0 0 1.1641 2.3632 3.2388 C 0 0 0 0 0 0 0.7438 3.2878 2.2580 C 0 0 0 0 0 0 -0.5803 3.8096 2.2737 C 0 0 0 0 0 0 -0.9789 4.9531 1.3687 C 0 0 0 0 0 0 -2.1668 5.0256 0.9800 O 0 0 0 0 0 0 1.9087 3.6027 0.9140 S 0 0 0 0 0 0 1.2260 3.4473 -0.3792 O 0 0 0 0 0 0 3.1435 2.8401 1.1662 O 0 0 0 0 0 0 2.3370 5.2577 1.0365 N 0 0 0 0 0 0 3.1374 5.8517 1.9375 C 0 0 0 0 0 0 4.4757 5.4316 2.0920 C 0 0 0 0 0 0 5.3351 6.0979 2.9870 C 0 0 0 0 0 0 4.8776 7.2103 3.7238 C 0 0 0 0 0 0 3.5406 7.6312 3.5613 C 0 0 0 0 0 0 2.6641 6.9514 2.6923 C 0 0 0 0 0 0 1.3668 7.3813 2.6009 O 0 0 0 0 0 0 5.8030 7.9425 4.6573 C 0 0 0 0 0 0 5.3674 8.9341 5.2842 O 0 0 0 0 0 0 2.0796 4.9240 6.2684 H 0 0 0 0 0 0 0.4605 4.7830 6.9709 H 0 0 0 0 0 0 0.7101 4.6467 5.2247 H 0 0 0 0 0 0 3.4927 9.2112 7.2254 H 0 0 0 0 0 0 3.0029 10.3880 6.0576 H 0 0 0 0 0 0 2.1902 10.3327 7.6270 H 0 0 0 0 0 0 -3.3726 8.5094 3.5170 H 0 0 0 0 0 0 -4.4197 3.8948 4.4849 H 0 0 0 0 0 0 -2.8613 4.1765 5.2252 H 0 0 0 0 0 0 -2.9476 4.1212 2.3244 H 0 0 0 0 0 0 -1.7739 1.9312 4.8987 H 0 0 0 0 0 0 0.5906 1.1894 4.9577 H 0 0 0 0 0 0 2.1764 1.9875 3.2234 H 0 0 0 0 0 0 1.4276 5.7354 0.9386 H 0 0 0 0 0 0 4.8602 4.6074 1.5116 H 0 0 0 0 0 0 6.3602 5.7769 3.1020 H 0 0 0 0 0 0 3.2031 8.4966 4.1084 H 0 0 0 0 0 0 0.7820 6.8558 2.0265 H 0 0 0 0 0 0 -0.1665 5.8854 1.1654 O 0 5 0 0 0 0 6.9826 7.5392 4.7755 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 2 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 58 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 33 55 1 0 0 0 34 35 2 0 0 0 34 38 1 0 0 0 35 36 1 0 0 0 35 56 1 0 0 0 36 37 1 0 0 0 37 57 1 0 0 0 38 39 2 0 0 0 38 59 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC04069123 > 17.6491 > 8.80717e-05 > 1 $$$$ ZINC04069137 3D Structure written by MMmdl. 54 60 0 0 1 0 999 V2000 0.5934 6.6993 11.4469 C 0 0 0 0 0 0 0.5854 6.3409 10.0774 O 0 0 0 0 0 0 0.6238 7.3069 9.1447 C 0 0 0 0 0 0 0.6649 8.5075 9.4178 O 0 0 0 0 0 0 0.6090 6.7048 7.7695 C 0 0 0 0 0 0 -0.5211 5.8157 7.2137 C 0 0 0 0 0 0 0.5380 4.8257 6.6685 C 0 0 0 0 0 0 1.6703 5.7260 7.2291 C 0 0 0 0 0 0 1.7172 6.5252 5.9001 C 0 0 0 0 0 0 0.6514 7.5049 6.4526 C 0 0 0 0 0 0 -0.4795 6.6106 5.8845 C 0 0 0 0 0 0 0.5866 5.6352 5.3656 C 0 0 0 0 0 0 0.5476 5.0557 4.0377 N 0 0 0 0 0 0 1.3525 4.1503 3.4396 C 0 0 0 0 0 0 2.5094 3.6996 4.1155 C 0 0 0 0 0 0 3.3577 2.7447 3.5340 C 0 0 0 0 0 0 3.0327 2.2000 2.2822 C 0 0 0 0 0 0 1.8762 2.6260 1.5951 C 0 0 0 0 0 0 1.0430 3.6457 2.1367 C 0 0 0 0 0 0 -0.1120 4.2053 1.3356 C 0 0 0 0 0 0 -1.1572 4.5479 1.9352 O 0 0 0 0 0 0 1.4882 1.7339 0.0726 S 0 0 0 0 0 0 0.0680 1.3522 0.0484 O 0 0 0 0 0 0 2.5084 0.6938 -0.1479 O 0 0 0 0 0 0 1.7149 2.8868 -1.1772 N 0 0 0 0 0 0 2.8737 3.4758 -1.5212 C 0 0 0 0 0 0 3.9521 2.6950 -1.9875 C 0 0 0 0 0 0 5.1674 3.3029 -2.3571 C 0 0 0 0 0 0 5.3239 4.7029 -2.2753 C 0 0 0 0 0 0 4.2384 5.4836 -1.8176 C 0 0 0 0 0 0 3.0189 4.8818 -1.4410 C 0 0 0 0 0 0 1.9980 5.6821 -1.0018 O 0 0 0 0 0 0 6.6260 5.3466 -2.6731 C 0 0 0 0 0 0 6.7407 6.5905 -2.5972 O 0 0 0 0 0 0 1.4990 7.2534 11.6972 H 0 0 0 0 0 0 -0.2717 7.3173 11.6908 H 0 0 0 0 0 0 0.5589 5.8030 12.0658 H 0 0 0 0 0 0 -1.4249 5.5389 7.7554 H 0 0 0 0 0 0 0.4927 3.7382 6.7287 H 0 0 0 0 0 0 2.5382 5.3761 7.7869 H 0 0 0 0 0 0 2.6147 6.7994 5.3448 H 0 0 0 0 0 0 0.6938 8.5915 6.3813 H 0 0 0 0 0 0 -1.3434 6.9549 5.3152 H 0 0 0 0 0 0 -0.3064 5.1892 3.4722 H 0 0 0 0 0 0 2.7645 4.0908 5.0871 H 0 0 0 0 0 0 4.2452 2.4176 4.0535 H 0 0 0 0 0 0 3.6668 1.4417 1.8480 H 0 0 0 0 0 0 0.9830 3.5796 -0.9630 H 0 0 0 0 0 0 3.8527 1.6237 -2.0691 H 0 0 0 0 0 0 5.9920 2.7017 -2.7111 H 0 0 0 0 0 0 4.3541 6.5557 -1.7562 H 0 0 0 0 0 0 1.2351 5.2309 -0.6013 H 0 0 0 0 0 0 0.0471 4.4308 0.1123 O 0 5 0 0 0 0 7.5621 4.6143 -3.0704 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 8 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 12 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC04069137 > 51.3152 > 8.86923e-05 > 1 $$$$ ZINC04069139 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.8215 6.2849 6.7683 C 0 0 0 0 0 0 0.7311 5.6982 5.8435 C 0 0 0 0 0 0 -0.4489 6.6870 5.8350 C 0 0 0 0 0 0 0.2009 4.3622 6.4351 C 0 0 0 0 0 0 0.2428 4.1862 7.6555 O 0 0 0 0 0 0 -0.3083 3.4818 5.5591 N 0 0 0 0 0 0 -0.7538 2.1580 5.7569 C 0 0 0 0 0 0 -0.8611 1.5535 6.9485 N 0 0 0 0 0 0 -1.3078 0.2365 6.8336 C 0 0 0 0 0 0 -1.5491 -0.1503 5.5398 C 0 0 0 0 0 0 -1.2199 1.1333 4.4074 S 0 0 0 0 0 0 1.2155 5.5963 4.4611 N 0 0 0 0 0 0 2.1445 4.7468 3.9524 C 0 0 0 0 0 0 3.4672 4.7904 4.4462 C 0 0 0 0 0 0 4.4489 3.9100 3.9652 C 0 0 0 0 0 0 4.1076 2.9478 3.0027 C 0 0 0 0 0 0 2.7962 2.8901 2.4876 C 0 0 0 0 0 0 1.8098 3.8275 2.9055 C 0 0 0 0 0 0 0.4517 3.8591 2.2446 C 0 0 0 0 0 0 -0.5418 4.1384 2.9561 O 0 0 0 0 0 0 2.4353 1.5070 1.3836 S 0 0 0 0 0 0 1.1725 0.8620 1.7747 O 0 0 0 0 0 0 3.6449 0.6791 1.2373 O 0 0 0 0 0 0 2.1681 2.2284 -0.1498 N 0 0 0 0 0 0 3.0656 2.9061 -0.8871 C 0 0 0 0 0 0 4.2421 2.2687 -1.3339 C 0 0 0 0 0 0 5.1797 2.9681 -2.1182 C 0 0 0 0 0 0 4.9541 4.3142 -2.4768 C 0 0 0 0 0 0 3.7709 4.9475 -2.0347 C 0 0 0 0 0 0 2.8289 4.2554 -1.2449 C 0 0 0 0 0 0 1.6982 4.9141 -0.8405 O 0 0 0 0 0 0 5.9586 5.0551 -3.3193 C 0 0 0 0 0 0 5.7340 6.2466 -3.6296 O 0 0 0 0 0 0 2.3097 7.1473 6.3146 H 0 0 0 0 0 0 1.3980 6.6118 7.7186 H 0 0 0 0 0 0 2.5831 5.5455 7.0148 H 0 0 0 0 0 0 -1.2491 6.3447 5.1762 H 0 0 0 0 0 0 -0.8781 6.8087 6.8306 H 0 0 0 0 0 0 -0.1378 7.6720 5.4864 H 0 0 0 0 0 0 -0.3405 3.7946 4.5784 H 0 0 0 0 0 0 -1.4228 -0.3549 7.7298 H 0 0 0 0 0 0 -1.8898 -1.1046 5.1734 H 0 0 0 0 0 0 0.3937 5.4700 3.8545 H 0 0 0 0 0 0 3.7567 5.5249 5.1789 H 0 0 0 0 0 0 5.4578 3.9624 4.3451 H 0 0 0 0 0 0 4.8516 2.2441 2.6601 H 0 0 0 0 0 0 1.3157 2.7812 0.0134 H 0 0 0 0 0 0 4.4311 1.2361 -1.0845 H 0 0 0 0 0 0 6.0803 2.4777 -2.4578 H 0 0 0 0 0 0 3.5946 5.9771 -2.3096 H 0 0 0 0 0 0 1.1585 4.4702 -0.1652 H 0 0 0 0 0 0 0.3583 3.7256 1.0040 O 0 5 0 0 0 0 6.9944 4.4540 -3.6875 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC04069139 > -67.523 > 4.64522e-05 > 1 $$$$ ZINC04069153 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 2.5808 2.8507 3.8098 C 0 0 0 0 0 0 2.7816 4.0393 4.5287 C 0 0 0 0 0 0 2.3204 5.2744 4.0249 C 0 0 0 0 0 0 1.6451 5.3342 2.7646 C 0 0 0 0 0 0 1.3841 4.1081 2.0890 C 0 0 0 0 0 0 1.8715 2.8855 2.5987 C 0 0 0 0 0 0 0.3228 3.9921 0.6319 S 0 0 0 0 0 0 -0.8983 4.7880 0.8300 O 0 0 0 0 0 0 0.1950 2.5771 0.2425 O 0 0 0 0 0 0 1.2131 4.7495 -0.6235 N 0 0 0 0 0 0 2.3789 4.3301 -1.1463 C 0 0 0 0 0 0 2.4572 3.0746 -1.7847 C 0 0 0 0 0 0 3.6713 2.6325 -2.3448 C 0 0 0 0 0 0 4.8264 3.4408 -2.2842 C 0 0 0 0 0 0 4.7427 4.7018 -1.6521 C 0 0 0 0 0 0 3.5314 5.1502 -1.0846 C 0 0 0 0 0 0 3.5024 6.3796 -0.4816 O 0 0 0 0 0 0 6.1207 2.9631 -2.8878 C 0 0 0 0 0 0 7.1308 3.6996 -2.8271 O 0 0 0 0 0 0 1.2296 6.6543 2.1544 C 0 0 0 0 0 0 0.8278 7.5707 2.9076 O 0 0 0 0 0 0 2.5218 6.3741 4.7819 N 0 0 0 0 0 0 1.9287 6.5203 6.1040 C 0 0 0 0 0 0 0.4413 6.8503 5.9834 C 0 0 0 0 0 0 -0.3704 7.0407 7.6072 S 0 0 0 0 0 0 -0.4020 5.7262 8.2674 O 0 0 0 0 0 0 0.2362 8.1851 8.3047 O 0 0 0 0 0 0 -2.0483 7.4827 7.1696 C 0 0 0 0 0 0 -2.3794 8.8337 6.9559 C 0 0 0 0 0 0 -3.6938 9.1798 6.5793 C 0 0 0 0 0 0 -4.6820 8.1798 6.4055 C 0 0 0 0 0 0 -4.3252 6.8235 6.6060 C 0 0 0 0 0 0 -3.0116 6.4737 6.9824 C 0 0 0 0 0 0 -6.0636 8.5458 6.0278 N 0 3 0 0 0 0 -6.8897 7.6464 5.9055 O 0 0 0 0 0 0 -6.3297 9.7347 5.8798 O 0 5 0 0 0 0 2.9520 1.9132 4.1947 H 0 0 0 0 0 0 3.3129 4.0040 5.4682 H 0 0 0 0 0 0 1.6826 1.9669 2.0633 H 0 0 0 0 0 0 1.2723 5.7227 -0.2921 H 0 0 0 0 0 0 1.5847 2.4438 -1.8548 H 0 0 0 0 0 0 3.7285 1.6697 -2.8315 H 0 0 0 0 0 0 5.6247 5.3236 -1.6063 H 0 0 0 0 0 0 2.7051 6.5903 0.0332 H 0 0 0 0 0 0 2.2274 7.1632 4.1904 H 0 0 0 0 0 0 2.0651 5.6116 6.6914 H 0 0 0 0 0 0 2.4432 7.3203 6.6379 H 0 0 0 0 0 0 0.2990 7.7775 5.4269 H 0 0 0 0 0 0 -0.0885 6.0756 5.4324 H 0 0 0 0 0 0 -1.6198 9.5930 7.0793 H 0 0 0 0 0 0 -3.9404 10.2194 6.4179 H 0 0 0 0 0 0 -5.0600 6.0437 6.4660 H 0 0 0 0 0 0 -2.7339 5.4391 7.1276 H 0 0 0 0 0 0 6.1489 1.8368 -3.4361 O 0 5 0 0 0 0 1.4037 6.8437 0.9283 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 M CHG 4 34 1 36 -1 54 -1 55 -1 M END > ZINC04069153 > -27.5976 > 0.000110503 > 1 $$$$ ZINC04069155 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 6.8001 0.2820 4.9406 C 0 0 0 0 0 0 5.5667 0.4502 5.6259 C 0 0 0 0 0 0 4.6208 1.4098 5.1913 C 0 0 0 0 0 0 4.9587 2.1693 4.0599 C 0 0 0 0 0 0 6.1464 2.0053 3.3962 C 0 0 0 0 0 0 7.1100 1.0682 3.8038 C 0 0 0 0 0 0 6.1474 2.9474 2.2487 C 0 0 0 0 0 0 7.1229 3.1633 1.5220 O 0 0 0 0 0 0 4.9571 3.6008 2.2900 N 0 0 0 0 0 0 4.1921 3.2174 3.3433 C 0 0 0 0 0 0 3.1246 3.6985 3.7348 O 0 0 0 0 0 0 4.5365 4.6282 1.3203 C 0 0 0 0 0 0 3.3212 4.1975 0.4538 C 0 0 1 0 0 0 2.4271 4.4187 1.0376 H 0 0 0 0 0 0 3.2065 5.0188 -0.8504 C 0 0 0 0 0 0 4.2231 5.1341 -1.5715 O 0 0 0 0 0 0 3.3233 2.7509 0.2148 N 0 0 0 0 0 0 2.2950 1.8773 0.2715 C 0 0 0 0 0 0 0.9999 2.3540 -0.0317 C 0 0 0 0 0 0 -0.1084 1.4938 -0.0244 C 0 0 0 0 0 0 0.0771 0.1282 0.2399 C 0 0 0 0 0 0 1.3621 -0.3742 0.5373 C 0 0 0 0 0 0 2.4825 0.5014 0.6266 C 0 0 0 0 0 0 3.8035 -0.0110 1.1531 C 0 0 0 0 0 0 4.8771 0.4021 0.6627 O 0 0 0 0 0 0 1.5022 -2.1794 0.6119 S 0 0 0 0 0 0 0.1649 -2.7702 0.4240 O 0 0 0 0 0 0 2.6011 -2.6349 -0.2534 O 0 0 0 0 0 0 1.9700 -2.5756 2.2169 N 0 0 0 0 0 0 1.2194 -2.6375 3.3311 C 0 0 0 0 0 0 0.0813 -3.4702 3.3855 C 0 0 0 0 0 0 -0.6556 -3.5987 4.5794 C 0 0 0 0 0 0 -0.2642 -2.9053 5.7446 C 0 0 0 0 0 0 0.8704 -2.0640 5.6844 C 0 0 0 0 0 0 1.6128 -1.9283 4.4910 C 0 0 0 0 0 0 2.7192 -1.1208 4.4898 O 0 0 0 0 0 0 -1.0357 -3.0783 7.0278 C 0 0 0 0 0 0 -0.6568 -2.4759 8.0578 O 0 0 0 0 0 0 7.4925 -0.4777 5.2687 H 0 0 0 0 0 0 5.3233 -0.1853 6.4643 H 0 0 0 0 0 0 3.6599 1.5236 5.6729 H 0 0 0 0 0 0 8.0223 0.9369 3.2416 H 0 0 0 0 0 0 5.3795 4.8688 0.6697 H 0 0 0 0 0 0 4.2969 5.5541 1.8427 H 0 0 0 0 0 0 4.2377 2.3107 0.1101 H 0 0 0 0 0 0 0.8536 3.3937 -0.2907 H 0 0 0 0 0 0 -1.0872 1.8799 -0.2618 H 0 0 0 0 0 0 -0.7651 -0.5440 0.1860 H 0 0 0 0 0 0 2.8263 -2.0098 2.3465 H 0 0 0 0 0 0 -0.2209 -4.0361 2.5185 H 0 0 0 0 0 0 -1.5197 -4.2453 4.6180 H 0 0 0 0 0 0 1.1743 -1.5306 6.5728 H 0 0 0 0 0 0 3.1499 -0.9718 3.6303 H 0 0 0 0 0 0 2.1000 5.5550 -1.0881 O 0 5 0 0 0 0 3.7999 -0.7658 2.1568 O 0 5 0 0 0 0 -2.0344 -3.8362 7.0342 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 15 54 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 34 52 1 0 0 0 35 36 1 0 0 0 36 53 1 0 0 0 37 38 2 0 0 0 37 56 1 0 0 0 M CHG 3 54 -1 55 -1 56 -1 M END > ZINC04069155 > 13_S_17_15_12_14 > 52.2334 > 4.53919e-05 > 1 > 13_S_17_15_12_14 $$$$ ZINC04069167 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.4276 7.5469 4.0789 C 0 0 0 0 0 0 1.0472 7.5914 3.8076 C 0 0 0 0 0 0 0.1218 6.9799 4.6840 C 0 0 0 0 0 0 0.6197 6.3310 5.8397 C 0 0 0 0 0 0 2.0054 6.2583 6.1106 C 0 0 0 0 0 0 2.9074 6.8765 5.2182 C 0 0 0 0 0 0 2.4921 5.5506 7.3106 N 0 3 0 0 0 0 1.7064 4.8170 7.9066 O 0 0 0 0 0 0 3.6459 5.7410 7.6797 O 0 5 0 0 0 0 -1.3400 7.0537 4.4257 C 0 0 0 0 0 0 -2.4186 7.5487 5.6037 S 0 0 0 0 0 0 -1.8150 6.6237 3.0467 C 0 0 0 0 0 0 -2.2141 5.2202 2.9336 N 0 0 0 0 0 0 -1.2870 4.2412 2.9767 C 0 0 0 0 0 0 -0.9377 3.7353 4.2460 C 0 0 0 0 0 0 0.0736 2.7728 4.3805 C 0 0 0 0 0 0 0.7230 2.2893 3.2337 C 0 0 0 0 0 0 0.3615 2.7567 1.9509 C 0 0 0 0 0 0 -0.6446 3.7533 1.7969 C 0 0 0 0 0 0 -1.0122 4.2998 0.4353 C 0 0 0 0 0 0 -2.2073 4.6074 0.2245 O 0 0 0 0 0 0 1.2277 1.9947 0.5636 S 0 0 0 0 0 0 0.2759 1.5788 -0.4773 O 0 0 0 0 0 0 2.1986 1.0131 1.0776 O 0 0 0 0 0 0 2.1623 3.2777 -0.0921 N 0 0 0 0 0 0 3.0454 4.0448 0.5738 C 0 0 0 0 0 0 4.1097 3.4590 1.2927 C 0 0 0 0 0 0 5.0159 4.2642 2.0104 C 0 0 0 0 0 0 4.8859 5.6691 2.0056 C 0 0 0 0 0 0 3.8444 6.2538 1.2534 C 0 0 0 0 0 0 2.9191 5.4552 0.5545 C 0 0 0 0 0 0 1.9047 6.0756 -0.1226 O 0 0 0 0 0 0 5.8305 6.5271 2.8025 C 0 0 0 0 0 0 5.6431 7.7644 2.8357 O 0 0 0 0 0 0 3.1343 8.0137 3.4051 H 0 0 0 0 0 0 0.7125 8.1036 2.9166 H 0 0 0 0 0 0 -0.0742 5.8636 6.5230 H 0 0 0 0 0 0 3.9760 6.8336 5.3886 H 0 0 0 0 0 0 -1.0370 6.8210 2.3084 H 0 0 0 0 0 0 -2.6623 7.2454 2.7561 H 0 0 0 0 0 0 -2.6062 5.1205 1.9829 H 0 0 0 0 0 0 -1.4395 4.1048 5.1286 H 0 0 0 0 0 0 0.3503 2.4082 5.3583 H 0 0 0 0 0 0 1.4992 1.5458 3.3358 H 0 0 0 0 0 0 1.4405 3.8620 -0.5312 H 0 0 0 0 0 0 4.2391 2.3882 1.3056 H 0 0 0 0 0 0 5.8185 3.8128 2.5755 H 0 0 0 0 0 0 3.7483 7.3290 1.2358 H 0 0 0 0 0 0 1.1147 5.5242 -0.2760 H 0 0 0 0 0 0 -0.1136 4.5616 -0.3973 O 0 5 0 0 0 0 6.7595 5.9747 3.4335 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 2 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 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 33 34 2 0 0 0 33 51 1 0 0 0 M CHG 4 7 1 9 -1 50 -1 51 -1 M END > ZINC04069167 > -8.02968 > 0.000121522 > 1 $$$$ ZINC04069169 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 4.3236 6.5520 3.1693 C 0 0 0 0 0 0 2.9484 7.2199 3.2488 C 0 0 0 0 0 0 2.1051 6.4214 4.0595 O 0 0 0 0 0 0 0.9106 6.8907 4.4568 C 0 0 0 0 0 0 0.5187 8.0456 4.2813 O 0 0 0 0 0 0 0.1273 5.7707 5.1993 C 0 0 1 0 0 0 0.8104 5.3582 5.9404 H 0 0 0 0 0 0 -1.1316 6.2440 5.9827 C 0 0 0 0 0 0 -2.2802 6.7906 5.0979 C 0 0 0 0 0 0 -3.5250 7.1286 5.9349 C 0 0 0 0 0 0 -3.1872 8.1132 7.0653 C 0 0 0 0 0 0 -2.0598 7.5671 7.9554 C 0 0 0 0 0 0 -0.8091 7.2351 7.1243 C 0 0 0 0 0 0 -0.2371 4.6763 4.3023 N 0 0 0 0 0 0 0.6267 3.8267 3.7065 C 0 0 0 0 0 0 1.5821 3.1728 4.5149 C 0 0 0 0 0 0 2.5227 2.2991 3.9495 C 0 0 0 0 0 0 2.4915 2.0492 2.5690 C 0 0 0 0 0 0 1.5340 2.6802 1.7455 C 0 0 0 0 0 0 0.6053 3.6119 2.2924 C 0 0 0 0 0 0 -0.3392 4.3921 1.4031 C 0 0 0 0 0 0 -1.4617 4.7132 1.8555 O 0 0 0 0 0 0 1.5371 2.1743 0.0119 S 0 0 0 0 0 0 0.1690 1.8858 -0.4438 O 0 0 0 0 0 0 2.5839 1.1576 -0.1928 O 0 0 0 0 0 0 2.0655 3.5683 -0.8393 N 0 0 0 0 0 0 3.2260 4.2260 -0.6629 C 0 0 0 0 0 0 4.4595 3.5505 -0.7816 C 0 0 0 0 0 0 5.6727 4.2378 -0.5820 C 0 0 0 0 0 0 5.6751 5.6155 -0.2771 C 0 0 0 0 0 0 4.4408 6.2962 -0.1938 C 0 0 0 0 0 0 3.2218 5.6114 -0.3713 C 0 0 0 0 0 0 2.0533 6.3131 -0.2472 O 0 0 0 0 0 0 6.9713 6.3410 -0.0349 C 0 0 0 0 0 0 6.9395 7.5480 0.2949 O 0 0 0 0 0 0 4.7706 6.4415 4.1561 H 0 0 0 0 0 0 4.2496 5.5627 2.7167 H 0 0 0 0 0 0 5.0073 7.1417 2.5566 H 0 0 0 0 0 0 2.5132 7.3204 2.2536 H 0 0 0 0 0 0 3.0450 8.2216 3.6695 H 0 0 0 0 0 0 -1.5214 5.3471 6.4663 H 0 0 0 0 0 0 -1.9611 7.6818 4.5585 H 0 0 0 0 0 0 -2.5488 6.0613 4.3316 H 0 0 0 0 0 0 -3.9395 6.2110 6.3537 H 0 0 0 0 0 0 -4.2962 7.5491 5.2888 H 0 0 0 0 0 0 -4.0758 8.3119 7.6646 H 0 0 0 0 0 0 -2.8821 9.0680 6.6342 H 0 0 0 0 0 0 -2.4028 6.6705 8.4730 H 0 0 0 0 0 0 -1.8087 8.2952 8.7270 H 0 0 0 0 0 0 -0.0383 6.8158 7.7713 H 0 0 0 0 0 0 -0.3989 8.1597 6.7174 H 0 0 0 0 0 0 -0.9052 4.9690 3.5687 H 0 0 0 0 0 0 1.6019 3.3463 5.5797 H 0 0 0 0 0 0 3.2585 1.8148 4.5728 H 0 0 0 0 0 0 3.2025 1.3614 2.1367 H 0 0 0 0 0 0 1.2661 4.2036 -0.7148 H 0 0 0 0 0 0 4.4873 2.5000 -1.0249 H 0 0 0 0 0 0 6.6150 3.7152 -0.6585 H 0 0 0 0 0 0 4.4387 7.3523 0.0326 H 0 0 0 0 0 0 1.2597 5.7803 -0.0565 H 0 0 0 0 0 0 0.0586 4.8143 0.2925 O 0 5 0 0 0 0 8.0463 5.7098 -0.1573 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 14 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 50 1 0 0 0 13 51 1 0 0 0 14 15 1 0 0 0 14 52 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 17 18 1 0 0 0 17 54 1 0 0 0 18 19 2 0 0 0 18 55 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 21 61 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 33 60 1 0 0 0 34 35 2 0 0 0 34 62 1 0 0 0 M CHG 2 61 -1 62 -1 M END > ZINC04069169 > 6_R_14_4_8_7 > -29.4029 > 5.922e-05 > 1 > 6_R_14_4_8_7 $$$$ ZINC04069173 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -0.2313 4.0132 1.7153 C 0 0 0 0 0 0 -0.5663 2.5913 1.3290 C 0 0 0 0 0 0 0.1358 1.7277 0.5965 C 0 0 0 0 0 0 -0.6620 0.4580 0.3563 C 0 0 0 0 0 0 -1.9008 0.7485 1.0965 N 0 0 0 0 0 0 -1.7673 2.0262 1.6545 N 0 0 0 0 0 0 -3.1744 0.1683 1.0576 C 0 0 0 0 0 0 -4.1541 0.9083 1.5756 N 0 0 0 0 0 0 -5.3242 0.3021 1.4528 C 0 0 0 0 0 0 -5.5820 -0.9122 1.0003 N 0 0 0 0 0 0 -4.4916 -1.4965 0.5579 C 0 0 0 0 0 0 -3.2474 -1.0747 0.6006 N 0 0 0 0 0 0 -4.6618 -2.7505 0.0694 N 0 0 0 0 0 0 -6.5247 1.2002 1.6440 C 0 0 0 0 0 0 -6.6375 2.1147 0.5206 N 0 0 0 0 0 0 -7.5104 1.8708 -0.4770 C 0 0 0 0 0 0 -8.8694 2.1432 -0.2144 C 0 0 0 0 0 0 -9.8476 1.9303 -1.1985 C 0 0 0 0 0 0 -9.4632 1.4751 -2.4700 C 0 0 0 0 0 0 -8.1074 1.2045 -2.7541 C 0 0 0 0 0 0 -7.1115 1.3475 -1.7473 C 0 0 0 0 0 0 -5.6901 0.9055 -2.0013 C 0 0 0 0 0 0 -5.4838 -0.1812 -2.5923 O 0 0 0 0 0 0 -7.7248 0.7681 -4.4644 S 0 0 0 0 0 0 -8.9661 0.7983 -5.2574 O 0 0 0 0 0 0 -6.5572 1.5259 -4.9387 O 0 0 0 0 0 0 -7.2505 -0.8787 -4.3949 N 0 0 0 0 0 0 -8.0258 -1.9198 -4.0435 C 0 0 0 0 0 0 -9.1667 -2.2408 -4.8083 C 0 0 0 0 0 0 -9.9792 -3.3348 -4.4538 C 0 0 0 0 0 0 -9.6615 -4.1321 -3.3336 C 0 0 0 0 0 0 -8.5132 -3.8135 -2.5741 C 0 0 0 0 0 0 -7.6968 -2.7164 -2.9205 C 0 0 0 0 0 0 -6.5960 -2.4444 -2.1533 O 0 0 0 0 0 0 -10.5337 -5.3019 -2.9621 C 0 0 0 0 0 0 -10.2274 -5.9998 -1.9696 O 0 0 0 0 0 0 0.0778 -0.7552 0.9431 C 0 0 0 0 0 0 -0.9112 0.3028 -1.1559 C 0 0 0 0 0 0 -1.0501 4.4699 2.2717 H 0 0 0 0 0 0 0.6631 4.0339 2.3373 H 0 0 0 0 0 0 -0.0490 4.6105 0.8218 H 0 0 0 0 0 0 1.1076 1.9032 0.1616 H 0 0 0 0 0 0 -2.6406 2.5129 1.8366 H 0 0 0 0 0 0 -5.5766 -2.8520 -0.3598 H 0 0 0 0 0 0 -3.9261 -2.9978 -0.5670 H 0 0 0 0 0 0 -7.4267 0.5944 1.7451 H 0 0 0 0 0 0 -6.4080 1.7676 2.5667 H 0 0 0 0 0 0 -5.7027 2.0687 0.0768 H 0 0 0 0 0 0 -9.1649 2.5199 0.7535 H 0 0 0 0 0 0 -10.8861 2.1334 -0.9863 H 0 0 0 0 0 0 -10.2096 1.3407 -3.2386 H 0 0 0 0 0 0 -6.3888 -0.8316 -3.8339 H 0 0 0 0 0 0 -9.4237 -1.6524 -5.6756 H 0 0 0 0 0 0 -10.8535 -3.5770 -5.0403 H 0 0 0 0 0 0 -8.2678 -4.4234 -1.7170 H 0 0 0 0 0 0 -6.1600 -1.5916 -2.3312 H 0 0 0 0 0 0 -0.5117 -1.6650 0.8242 H 0 0 0 0 0 0 1.0349 -0.9141 0.4473 H 0 0 0 0 0 0 0.2672 -0.6229 2.0085 H 0 0 0 0 0 0 -1.4712 1.1521 -1.5523 H 0 0 0 0 0 0 0.0223 0.2285 -1.7121 H 0 0 0 0 0 0 -1.4954 -0.5906 -1.3779 H 0 0 0 0 0 0 -4.7578 1.5531 -1.4764 O 0 5 0 0 0 0 -11.5450 -5.5437 -3.6611 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 43 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 63 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 64 1 0 0 0 37 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 38 62 1 0 0 0 M CHG 2 63 -1 64 -1 M END > ZINC04069173 > -240.299 > 4.74473e-05 > 1 $$$$ ZINC04069181 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 7.9331 -1.3712 6.0936 C 0 0 0 0 0 0 7.4535 -2.5317 5.1919 C 0 0 0 0 0 0 7.7176 -3.8658 5.9248 C 0 0 0 0 0 0 5.9260 -2.3375 4.9803 C 0 0 0 0 0 0 5.1266 -2.9330 5.7068 O 0 0 0 0 0 0 5.5530 -1.4981 3.9942 N 0 0 0 0 0 0 4.2522 -1.1012 3.5821 C 0 0 0 0 0 0 4.1731 0.0618 2.7720 C 0 0 0 0 0 0 2.9320 0.5390 2.2946 C 0 0 0 0 0 0 1.7788 -0.1799 2.6419 C 0 0 0 0 0 0 1.8433 -1.3177 3.4191 C 0 0 0 0 0 0 3.0643 -1.8126 3.9058 C 0 0 0 0 0 0 0.5925 -1.8178 3.5951 O 0 0 0 0 0 0 -0.2677 -0.9470 2.9089 C 0 0 0 0 0 0 0.4872 0.0721 2.3078 O 0 0 0 0 0 0 8.1659 -2.5492 3.9106 N 0 0 0 0 0 0 9.4277 -2.1141 3.7019 C 0 0 0 0 0 0 10.4942 -2.9483 4.0969 C 0 0 0 0 0 0 11.8258 -2.5496 3.9014 C 0 0 0 0 0 0 12.0978 -1.3240 3.2720 C 0 0 0 0 0 0 11.0435 -0.4847 2.8520 C 0 0 0 0 0 0 9.6881 -0.8443 3.0966 C 0 0 0 0 0 0 8.5580 0.1074 2.7751 C 0 0 0 0 0 0 8.6846 1.3277 3.0233 O 0 0 0 0 0 0 11.5217 0.9940 1.9337 S 0 0 0 0 0 0 12.9884 1.0256 1.7992 O 0 0 0 0 0 0 10.6903 1.1402 0.7293 O 0 0 0 0 0 0 11.1175 2.2928 2.9784 N 0 0 0 0 0 0 11.6495 2.5318 4.1899 C 0 0 0 0 0 0 13.0236 2.8266 4.3090 C 0 0 0 0 0 0 13.5926 3.0809 5.5717 C 0 0 0 0 0 0 12.7968 3.0515 6.7367 C 0 0 0 0 0 0 11.4188 2.7641 6.6134 C 0 0 0 0 0 0 10.8417 2.5047 5.3525 C 0 0 0 0 0 0 9.5025 2.2258 5.2871 O 0 0 0 0 0 0 13.4114 3.3246 8.0839 C 0 0 0 0 0 0 12.6851 3.2955 9.1027 O 0 0 0 0 0 0 7.3774 -1.3418 7.0316 H 0 0 0 0 0 0 8.9887 -1.4600 6.3507 H 0 0 0 0 0 0 7.7976 -0.4005 5.6131 H 0 0 0 0 0 0 7.4166 -4.7169 5.3136 H 0 0 0 0 0 0 8.7693 -3.9865 6.1769 H 0 0 0 0 0 0 7.1668 -3.9244 6.8644 H 0 0 0 0 0 0 6.3165 -1.0139 3.4994 H 0 0 0 0 0 0 5.0790 0.5965 2.5139 H 0 0 0 0 0 0 2.8788 1.4258 1.6821 H 0 0 0 0 0 0 3.0725 -2.7127 4.4996 H 0 0 0 0 0 0 -0.9762 -0.5084 3.6119 H 0 0 0 0 0 0 -0.8097 -1.5004 2.1418 H 0 0 0 0 0 0 7.6082 -2.0063 3.2387 H 0 0 0 0 0 0 10.2924 -3.9061 4.5502 H 0 0 0 0 0 0 12.6360 -3.1889 4.2170 H 0 0 0 0 0 0 13.1214 -1.0279 3.0977 H 0 0 0 0 0 0 10.0912 2.2260 3.0167 H 0 0 0 0 0 0 13.6501 2.8623 3.4310 H 0 0 0 0 0 0 14.6459 3.3040 5.6602 H 0 0 0 0 0 0 10.8073 2.7425 7.5035 H 0 0 0 0 0 0 9.1676 1.9262 4.4256 H 0 0 0 0 0 0 7.4527 -0.3706 2.4268 O 0 5 0 0 0 0 14.6377 3.5738 8.1458 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 59 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC04069181 > -36.8583 > 9.48245e-05 > 1 $$$$ ZINC04069190 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 8.9678 0.5636 -1.5283 C 0 0 0 0 0 0 8.7543 1.9312 -1.8267 C 0 0 0 0 0 0 7.5189 2.5460 -1.5234 C 0 0 0 0 0 0 6.5146 1.7660 -0.9251 C 0 0 0 0 0 0 6.7274 0.4240 -0.6267 C 0 0 0 0 0 0 7.9504 -0.2054 -0.9200 C 0 0 0 0 0 0 5.5161 -0.1900 0.0224 C 0 0 0 0 0 0 4.4161 0.8717 -0.2069 C 0 0 2 0 0 0 3.8982 0.5829 -1.1243 H 0 0 0 0 0 0 5.1315 2.2179 -0.5286 C 0 0 1 0 0 0 4.6393 2.7412 -1.3509 H 0 0 0 0 0 0 5.1659 3.0586 0.6100 O 0 0 0 0 0 0 3.4490 0.9655 0.8779 N 0 0 0 0 0 0 2.1354 0.7978 0.6269 C 0 0 0 0 0 0 1.6560 -0.5278 0.6585 C 0 0 0 0 0 0 0.3068 -0.8103 0.3935 C 0 0 0 0 0 0 -0.5791 0.2428 0.1147 C 0 0 0 0 0 0 -0.1180 1.5765 0.0810 C 0 0 0 0 0 0 1.2560 1.8770 0.3005 C 0 0 0 0 0 0 1.7724 3.2845 0.1272 C 0 0 0 0 0 0 2.6661 3.7036 0.8978 O 0 0 0 0 0 0 -1.3703 2.8455 -0.2014 S 0 0 0 0 0 0 -2.6905 2.2026 -0.3211 O 0 0 0 0 0 0 -1.2003 3.9590 0.7440 O 0 0 0 0 0 0 -1.0016 3.4557 -1.7622 N 0 0 0 0 0 0 -1.0458 2.7616 -2.9133 C 0 0 0 0 0 0 -2.2764 2.2543 -3.3799 C 0 0 0 0 0 0 -2.3382 1.5227 -4.5816 C 0 0 0 0 0 0 -1.1719 1.2909 -5.3415 C 0 0 0 0 0 0 0.0579 1.8085 -4.8767 C 0 0 0 0 0 0 0.1291 2.5394 -3.6722 C 0 0 0 0 0 0 1.3473 3.0119 -3.2626 O 0 0 0 0 0 0 -1.2436 0.5056 -6.6243 C 0 0 0 0 0 0 -0.1953 0.3123 -7.2801 O 0 0 0 0 0 0 9.9158 0.1052 -1.7652 H 0 0 0 0 0 0 9.5384 2.5121 -2.2883 H 0 0 0 0 0 0 7.3379 3.5892 -1.7380 H 0 0 0 0 0 0 8.1054 -1.2477 -0.6850 H 0 0 0 0 0 0 5.7208 -0.3245 1.0847 H 0 0 0 0 0 0 5.2557 -1.1532 -0.4153 H 0 0 0 0 0 0 4.2683 3.4246 0.7127 H 0 0 0 0 0 0 3.5775 1.9117 1.2501 H 0 0 0 0 0 0 2.3351 -1.3369 0.8832 H 0 0 0 0 0 0 -0.0490 -1.8291 0.4105 H 0 0 0 0 0 0 -1.6207 0.0301 -0.0750 H 0 0 0 0 0 0 -0.0821 3.8931 -1.6118 H 0 0 0 0 0 0 -3.1819 2.4241 -2.8178 H 0 0 0 0 0 0 -3.2816 1.1323 -4.9344 H 0 0 0 0 0 0 0.9517 1.6337 -5.4575 H 0 0 0 0 0 0 1.3762 3.4126 -2.3770 H 0 0 0 0 0 0 1.4183 3.9427 -0.8778 O 0 5 0 0 0 0 -2.3552 0.0653 -6.9984 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 M CHG 2 51 -1 52 -1 M END > ZINC04069190 > 8_R_13_10_7_9 > 10_S_12_8_4_11 > -23.6748 > 9.29761e-05 > 1 > 8_R_13_10_7_9 > 10_S_12_8_4_11 $$$$ ZINC04069196 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.0671 7.6236 2.8150 C 0 0 0 0 0 0 -1.2853 7.5612 4.2477 N 0 0 0 0 0 0 -0.6323 6.6861 5.1227 C 0 0 0 0 0 0 -0.9406 6.6439 6.4467 C 0 0 0 0 0 0 -1.9739 7.4962 7.0194 C 0 0 0 0 0 0 -2.2827 7.4772 8.2146 O 0 0 0 0 0 0 -2.5849 8.3800 6.1073 N 0 0 0 0 0 0 -2.2520 8.4647 4.7432 C 0 0 0 0 0 0 -2.7876 9.3104 4.0203 O 0 0 0 0 0 0 -3.6027 9.2945 6.5859 C 0 0 0 0 0 0 0.0621 5.3833 7.6223 Br 0 0 0 0 0 0 0.5066 5.8496 4.5466 C 0 0 0 0 0 0 0.0374 4.5765 4.0277 N 0 0 0 0 0 0 0.8689 3.7010 3.4302 C 0 0 0 0 0 0 1.9300 3.1726 4.1957 C 0 0 0 0 0 0 2.8397 2.2670 3.6280 C 0 0 0 0 0 0 2.6761 1.8661 2.2922 C 0 0 0 0 0 0 1.6149 2.3778 1.5141 C 0 0 0 0 0 0 0.7102 3.3328 2.0585 C 0 0 0 0 0 0 -0.3485 3.9839 1.1979 C 0 0 0 0 0 0 -1.4492 4.2755 1.7192 O 0 0 0 0 0 0 1.4619 1.7099 -0.1560 S 0 0 0 0 0 0 0.0658 1.3472 -0.4422 O 0 0 0 0 0 0 2.5199 0.7079 -0.3737 O 0 0 0 0 0 0 1.8542 3.0346 -1.1737 N 0 0 0 0 0 0 3.0336 3.6802 -1.2137 C 0 0 0 0 0 0 4.2012 2.9897 -1.6012 C 0 0 0 0 0 0 5.4433 3.6523 -1.6416 C 0 0 0 0 0 0 5.5393 5.0187 -1.3026 C 0 0 0 0 0 0 4.3664 5.7110 -0.9270 C 0 0 0 0 0 0 3.1191 5.0539 -0.8798 C 0 0 0 0 0 0 2.0150 5.7702 -0.5018 O 0 0 0 0 0 0 6.8707 5.7210 -1.3425 C 0 0 0 0 0 0 6.9306 6.9324 -1.0333 O 0 0 0 0 0 0 -2.0258 7.7568 2.3097 H 0 0 0 0 0 0 -0.3887 8.4553 2.6239 H 0 0 0 0 0 0 -0.6525 6.6833 2.4610 H 0 0 0 0 0 0 -4.4529 9.2303 5.9041 H 0 0 0 0 0 0 -3.9343 9.0249 7.5881 H 0 0 0 0 0 0 -3.1607 10.2917 6.5767 H 0 0 0 0 0 0 1.2794 5.6885 5.2961 H 0 0 0 0 0 0 1.0192 6.3927 3.7518 H 0 0 0 0 0 0 -0.7537 4.6875 3.3681 H 0 0 0 0 0 0 2.0483 3.4633 5.2287 H 0 0 0 0 0 0 3.6546 1.8739 4.2164 H 0 0 0 0 0 0 3.3660 1.1577 1.8587 H 0 0 0 0 0 0 1.0724 3.6794 -0.9914 H 0 0 0 0 0 0 4.1512 1.9461 -1.8709 H 0 0 0 0 0 0 6.3363 3.1194 -1.9342 H 0 0 0 0 0 0 4.4366 6.7577 -0.6698 H 0 0 0 0 0 0 1.2066 5.2564 -0.3316 H 0 0 0 0 0 0 -0.0521 4.3574 0.0388 O 0 5 0 0 0 0 7.8847 5.0688 -1.6831 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 52 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 33 34 2 0 0 0 33 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC04069196 > -27.8399 > 8.61089e-05 > 1 $$$$ ZINC04069198 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 2.7075 2.4174 1.8164 C 0 0 0 0 0 0 1.1844 2.4618 1.8627 C 0 0 0 0 0 0 0.4711 1.3254 2.0443 C 0 0 0 0 0 0 -0.9832 1.3354 2.0960 C 0 0 0 0 0 0 -1.6703 0.3095 2.1414 O 0 0 0 0 0 0 -1.5671 2.6162 1.9951 N 0 0 0 0 0 0 -0.8413 3.8072 1.8022 C 0 0 0 0 0 0 -1.4252 4.8895 1.6634 O 0 0 0 0 0 0 0.5690 3.7077 1.7156 N 0 0 0 0 0 0 1.2859 4.9542 1.5070 C 0 0 0 0 0 0 1.6884 5.7293 2.7909 C 0 0 1 0 0 0 2.7537 5.9370 2.6922 H 0 0 0 0 0 0 0.9739 7.0810 2.8948 C 0 0 0 0 0 0 1.4839 4.9686 4.0169 N 0 0 0 0 0 0 2.3914 4.5751 4.9370 C 0 0 0 0 0 0 3.5058 5.4093 5.1798 C 0 0 0 0 0 0 4.4870 5.0476 6.1143 C 0 0 0 0 0 0 4.3428 3.8572 6.8420 C 0 0 0 0 0 0 3.2273 3.0183 6.6327 C 0 0 0 0 0 0 2.2461 3.3413 5.6509 C 0 0 0 0 0 0 1.1164 2.3819 5.3397 C 0 0 0 0 0 0 1.3482 1.1517 5.2756 O 0 0 0 0 0 0 3.1130 1.5858 7.7274 S 0 0 0 0 0 0 4.2552 1.5957 8.6583 O 0 0 0 0 0 0 1.7534 1.4613 8.2738 O 0 0 0 0 0 0 3.3613 0.2345 6.6983 N 0 0 0 0 0 0 4.4186 0.0081 5.8967 C 0 0 0 0 0 0 5.7350 0.0424 6.4041 C 0 0 0 0 0 0 6.8334 -0.1937 5.5542 C 0 0 0 0 0 0 6.6360 -0.4800 4.1863 C 0 0 0 0 0 0 5.3165 -0.5337 3.6853 C 0 0 0 0 0 0 4.2129 -0.2901 4.5282 C 0 0 0 0 0 0 2.9513 -0.3463 4.0003 O 0 0 0 0 0 0 7.8144 -0.7248 3.2817 C 0 0 0 0 0 0 7.6121 -0.9707 2.0712 O 0 0 0 0 0 0 -3.0071 2.7264 2.0934 C 0 0 0 0 0 0 3.0795 1.4486 2.1470 H 0 0 0 0 0 0 3.0719 2.5742 0.8021 H 0 0 0 0 0 0 3.1488 3.1628 2.4772 H 0 0 0 0 0 0 0.9820 0.3814 2.1619 H 0 0 0 0 0 0 2.1730 4.6987 0.9314 H 0 0 0 0 0 0 0.7068 5.5660 0.8132 H 0 0 0 0 0 0 1.1579 7.6942 2.0132 H 0 0 0 0 0 0 -0.1041 6.9453 2.9902 H 0 0 0 0 0 0 1.3163 7.6379 3.7670 H 0 0 0 0 0 0 0.6782 4.3240 4.0314 H 0 0 0 0 0 0 3.6161 6.3429 4.6507 H 0 0 0 0 0 0 5.3395 5.6873 6.2834 H 0 0 0 0 0 0 5.0871 3.5895 7.5766 H 0 0 0 0 0 0 2.4927 0.2228 6.1513 H 0 0 0 0 0 0 5.9166 0.2433 7.4480 H 0 0 0 0 0 0 7.8406 -0.1613 5.9435 H 0 0 0 0 0 0 5.1615 -0.7585 2.6403 H 0 0 0 0 0 0 2.2957 0.1999 4.4740 H 0 0 0 0 0 0 -3.4180 1.8505 2.5961 H 0 0 0 0 0 0 -3.3868 2.8223 1.0765 H 0 0 0 0 0 0 -3.2414 3.6031 2.6997 H 0 0 0 0 0 0 0.0013 2.8395 5.0036 O 0 5 0 0 0 0 8.9675 -0.6711 3.7683 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 58 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 54 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 36 55 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC04069198 > 11_R_14_10_13_12 > -44.6651 > 4.45354e-05 > 1 > 11_R_14_10_13_12 $$$$ ZINC04069207 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.3740 1.4817 3.0730 C 0 0 0 0 0 0 0.6165 1.6391 1.6976 C 0 0 0 0 0 0 1.6283 2.5091 1.2425 C 0 0 0 0 0 0 2.3809 3.2458 2.1887 C 0 0 0 0 0 0 2.1438 3.0990 3.5755 C 0 0 0 0 0 0 1.1360 2.2059 4.0085 C 0 0 0 0 0 0 2.9320 3.8691 4.5585 N 0 3 0 0 0 0 3.7656 4.6708 4.1477 O 0 0 0 0 0 0 2.7163 3.6786 5.7528 O 0 5 0 0 0 0 1.8073 2.6115 -0.1629 N 0 0 0 0 0 0 2.8974 2.9864 -0.8582 C 0 0 0 0 0 0 3.9291 3.4206 -0.3460 O 0 0 0 0 0 0 2.8498 2.8389 -2.3879 C 0 0 0 0 0 0 1.8272 1.9400 -2.9155 N 0 0 0 0 0 0 1.8565 0.5969 -2.7589 C 0 0 0 0 0 0 3.0207 -0.1028 -3.1446 C 0 0 0 0 0 0 3.1157 -1.4922 -2.9642 C 0 0 0 0 0 0 2.0620 -2.1862 -2.3474 C 0 0 0 0 0 0 0.8986 -1.5005 -1.9385 C 0 0 0 0 0 0 0.7500 -0.1087 -2.1924 C 0 0 0 0 0 0 -0.5386 0.6059 -1.8660 C 0 0 0 0 0 0 -1.6364 0.0559 -2.1059 O 0 0 0 0 0 0 -0.2911 -2.4502 -0.9681 S 0 0 0 0 0 0 0.2057 -3.8279 -0.8116 O 0 0 0 0 0 0 -0.6830 -1.6912 0.2300 O 0 0 0 0 0 0 -1.6829 -2.5584 -1.9650 N 0 0 0 0 0 0 -1.7717 -3.1797 -3.1543 C 0 0 0 0 0 0 -1.5313 -4.5665 -3.2491 C 0 0 0 0 0 0 -1.6326 -5.2256 -4.4894 C 0 0 0 0 0 0 -1.9842 -4.5121 -5.6550 C 0 0 0 0 0 0 -2.2335 -3.1249 -5.5553 C 0 0 0 0 0 0 -2.1295 -2.4562 -4.3175 C 0 0 0 0 0 0 -2.3787 -1.1102 -4.2739 O 0 0 0 0 0 0 -2.0933 -5.2232 -6.9778 C 0 0 0 0 0 0 -2.4112 -4.5700 -7.9969 O 0 0 0 0 0 0 -0.4006 0.8027 3.3995 H 0 0 0 0 0 0 0.0179 1.0778 0.9908 H 0 0 0 0 0 0 3.1426 3.9373 1.8629 H 0 0 0 0 0 0 0.9391 2.0774 5.0626 H 0 0 0 0 0 0 1.0122 2.2721 -0.7223 H 0 0 0 0 0 0 3.8366 2.5403 -2.7409 H 0 0 0 0 0 0 2.6689 3.8296 -2.8046 H 0 0 0 0 0 0 0.8871 2.2459 -2.6245 H 0 0 0 0 0 0 3.8458 0.4244 -3.5993 H 0 0 0 0 0 0 4.0043 -2.0206 -3.2746 H 0 0 0 0 0 0 2.1518 -3.2469 -2.1654 H 0 0 0 0 0 0 -1.9882 -1.5778 -2.0259 H 0 0 0 0 0 0 -1.2734 -5.1366 -2.3701 H 0 0 0 0 0 0 -1.4462 -6.2874 -4.5595 H 0 0 0 0 0 0 -2.5051 -2.5769 -6.4456 H 0 0 0 0 0 0 -2.1370 -0.6524 -3.4516 H 0 0 0 0 0 0 -0.4647 1.7881 -1.4563 O 0 5 0 0 0 0 -1.8617 -6.4538 -7.0195 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 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 21 52 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 33 51 1 0 0 0 34 35 2 0 0 0 34 53 1 0 0 0 M CHG 4 7 1 9 -1 52 -1 53 -1 M END > ZINC04069207 > -49.8094 > 8.04928e-05 > 1 $$$$ ZINC04069213 3D Structure written by MMmdl. 67 69 0 0 1 0 999 V2000 -3.7080 7.6041 4.0028 C 0 0 0 0 0 0 -2.5619 6.6815 3.5606 C 0 0 0 0 0 0 -1.4581 7.4962 2.8642 C 0 0 0 0 0 0 -2.0338 5.8606 4.7596 C 0 0 0 0 0 0 -0.9585 4.7957 4.4388 C 0 0 1 0 0 0 -0.1318 5.2824 3.9180 H 0 0 0 0 0 0 -0.3991 4.2298 5.7581 C 0 0 0 0 0 0 -1.1039 3.4951 6.4538 O 0 0 0 0 0 0 0.8528 4.6084 6.0675 N 0 0 0 0 0 0 1.7053 4.2424 7.1554 C 0 0 0 0 0 0 1.2142 3.5706 8.3048 C 0 0 0 0 0 0 2.0713 3.2211 9.3637 C 0 0 0 0 0 0 3.4355 3.5463 9.3007 C 0 0 0 0 0 0 3.9380 4.2226 8.1753 C 0 0 0 0 0 0 3.0941 4.5719 7.0938 C 0 0 0 0 0 0 3.6927 5.3222 5.9284 C 0 0 0 0 0 0 3.0737 6.2187 5.3613 O 0 0 0 0 0 0 4.8974 4.9180 5.5474 N 0 0 0 0 0 0 -1.5091 3.8038 3.5113 N 0 0 0 0 0 0 -0.7098 2.9274 2.8632 C 0 0 0 0 0 0 -0.2045 1.8273 3.5899 C 0 0 0 0 0 0 0.6932 0.9245 3.0006 C 0 0 0 0 0 0 1.0845 1.1104 1.6658 C 0 0 0 0 0 0 0.5685 2.1862 0.9117 C 0 0 0 0 0 0 -0.3394 3.1143 1.4956 C 0 0 0 0 0 0 -0.8753 4.2810 0.7025 C 0 0 0 0 0 0 -2.0752 4.5986 0.8536 O 0 0 0 0 0 0 1.1361 2.2966 -0.7979 S 0 0 0 0 0 0 0.0065 2.5078 -1.7153 O 0 0 0 0 0 0 2.0804 1.1979 -1.0673 O 0 0 0 0 0 0 2.0777 3.7339 -0.8119 N 0 0 0 0 0 0 3.1371 3.9807 -0.0194 C 0 0 0 0 0 0 4.2746 3.1477 -0.0800 C 0 0 0 0 0 0 5.3718 3.3714 0.7747 C 0 0 0 0 0 0 5.3523 4.4353 1.7010 C 0 0 0 0 0 0 4.2246 5.2846 1.7415 C 0 0 0 0 0 0 3.1237 5.0672 0.8895 C 0 0 0 0 0 0 2.0586 5.9210 0.9765 O 0 0 0 0 0 0 6.5042 4.6475 2.6432 C 0 0 0 0 0 0 6.4258 5.5599 3.4987 O 0 0 0 0 0 0 -3.3683 8.3358 4.7359 H 0 0 0 0 0 0 -4.1201 8.1469 3.1518 H 0 0 0 0 0 0 -4.5207 7.0309 4.4494 H 0 0 0 0 0 0 -2.9784 5.9931 2.8246 H 0 0 0 0 0 0 -0.7108 6.8470 2.4059 H 0 0 0 0 0 0 -1.8690 8.0997 2.0550 H 0 0 0 0 0 0 -0.9444 8.1620 3.5571 H 0 0 0 0 0 0 -2.8742 5.3613 5.2451 H 0 0 0 0 0 0 -1.6362 6.5536 5.5030 H 0 0 0 0 0 0 1.2930 5.2103 5.3777 H 0 0 0 0 0 0 0.1721 3.3131 8.4051 H 0 0 0 0 0 0 1.6741 2.7073 10.2260 H 0 0 0 0 0 0 4.0950 3.2866 10.1154 H 0 0 0 0 0 0 4.9849 4.4887 8.1480 H 0 0 0 0 0 0 5.3345 4.1207 5.9648 H 0 0 0 0 0 0 5.3853 5.3341 4.7243 H 0 0 0 0 0 0 -2.0235 4.2921 2.7666 H 0 0 0 0 0 0 -0.4985 1.6795 4.6188 H 0 0 0 0 0 0 1.0871 0.1003 3.5751 H 0 0 0 0 0 0 1.7843 0.4236 1.2143 H 0 0 0 0 0 0 1.3545 4.4566 -0.6957 H 0 0 0 0 0 0 4.3097 2.3250 -0.7773 H 0 0 0 0 0 0 6.2345 2.7224 0.7364 H 0 0 0 0 0 0 4.2017 6.1032 2.4469 H 0 0 0 0 0 0 1.2237 5.6038 0.5865 H 0 0 0 0 0 0 -0.0904 4.9736 0.0131 O 0 5 0 0 0 0 7.4867 3.8753 2.5913 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 3 47 1 0 0 0 4 5 1 0 0 0 4 48 1 0 0 0 4 49 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 19 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 13 14 2 0 0 0 13 53 1 0 0 0 14 15 1 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 55 1 0 0 0 18 56 1 0 0 0 19 20 1 0 0 0 19 57 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 23 24 2 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 66 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 61 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 34 35 1 0 0 0 34 63 1 0 0 0 35 36 2 0 0 0 35 39 1 0 0 0 36 37 1 0 0 0 36 64 1 0 0 0 37 38 1 0 0 0 38 65 1 0 0 0 39 40 2 0 0 0 39 67 1 0 0 0 M CHG 2 66 -1 67 -1 M END > ZINC04069213 > 5_S_19_7_4_6 > -58.9074 > 9.69513e-05 > 1 > 5_S_19_7_4_6 $$$$ ZINC04069215 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.2148 -2.2978 1.6750 C 0 0 0 0 0 0 2.3525 -1.5664 0.9991 C 0 0 0 0 0 0 2.1728 -0.3530 0.3361 C 0 0 0 0 0 0 3.2662 0.2354 -0.2428 C 0 0 0 0 0 0 4.4927 -0.2972 -0.2101 N 0 0 0 0 0 0 4.5645 -1.4541 0.4429 C 0 0 0 0 0 0 3.5772 -2.1224 1.0467 N 0 0 0 0 0 0 6.1644 -2.2382 0.5360 S 0 0 0 0 0 0 7.2178 -1.0425 -0.3362 C 0 0 0 0 0 0 2.9947 1.4176 -0.8616 O 0 0 0 0 0 0 1.5823 1.6787 -0.7008 C 0 0 2 0 0 0 1.4576 2.5971 -0.1236 H 0 0 0 0 0 0 0.9715 0.4943 0.1063 C 0 0 0 0 0 0 0.9414 1.8317 -2.0901 C 0 0 0 0 0 0 1.1574 3.1633 -2.6232 N 0 0 0 0 0 0 0.2854 3.7554 -3.4639 C 0 0 0 0 0 0 -0.0660 3.0642 -4.6433 C 0 0 0 0 0 0 -0.9923 3.6107 -5.5452 C 0 0 0 0 0 0 -1.6117 4.8344 -5.2448 C 0 0 0 0 0 0 -1.2884 5.5301 -4.0596 C 0 0 0 0 0 0 -0.2916 5.0314 -3.1733 C 0 0 0 0 0 0 0.1515 5.8368 -1.9723 C 0 0 0 0 0 0 0.3049 7.0755 -2.0882 O 0 0 0 0 0 0 -2.2973 6.9841 -3.6960 S 0 0 0 0 0 0 -3.2815 7.1673 -4.7770 O 0 0 0 0 0 0 -2.7718 6.9394 -2.3044 O 0 0 0 0 0 0 -1.2185 8.3124 -3.8104 N 0 0 0 0 0 0 -0.5884 8.7420 -4.9177 C 0 0 0 0 0 0 -1.3349 9.1946 -6.0258 C 0 0 0 0 0 0 -0.6834 9.6579 -7.1850 C 0 0 0 0 0 0 0.7257 9.6851 -7.2543 C 0 0 0 0 0 0 1.4709 9.2394 -6.1392 C 0 0 0 0 0 0 0.8257 8.7695 -4.9755 C 0 0 0 0 0 0 1.5919 8.3477 -3.9214 O 0 0 0 0 0 0 1.4154 10.1852 -8.4962 C 0 0 0 0 0 0 2.6662 10.2081 -8.5331 O 0 0 0 0 0 0 0.4526 -2.5631 0.9430 H 0 0 0 0 0 0 1.5654 -3.2118 2.1548 H 0 0 0 0 0 0 0.7605 -1.6626 2.4351 H 0 0 0 0 0 0 8.2497 -1.3892 -0.3547 H 0 0 0 0 0 0 6.8759 -0.9128 -1.3634 H 0 0 0 0 0 0 7.1851 -0.0732 0.1621 H 0 0 0 0 0 0 0.5442 0.8326 1.0508 H 0 0 0 0 0 0 0.2137 -0.0533 -0.4545 H 0 0 0 0 0 0 1.3240 1.0789 -2.7795 H 0 0 0 0 0 0 -0.1361 1.6806 -2.0097 H 0 0 0 0 0 0 1.2909 3.8374 -1.8513 H 0 0 0 0 0 0 0.3955 2.1147 -4.8692 H 0 0 0 0 0 0 -1.2418 3.0850 -6.4541 H 0 0 0 0 0 0 -2.3538 5.2371 -5.9179 H 0 0 0 0 0 0 -0.5570 8.1191 -3.0445 H 0 0 0 0 0 0 -2.4134 9.1954 -5.9920 H 0 0 0 0 0 0 -1.2581 10.0022 -8.0324 H 0 0 0 0 0 0 2.5497 9.2612 -6.1883 H 0 0 0 0 0 0 1.1259 7.8877 -3.2029 H 0 0 0 0 0 0 0.4716 5.2299 -0.9239 O 0 5 0 0 0 0 0.7134 10.5664 -9.4616 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 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 10 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 40 1 0 0 0 9 41 1 0 0 0 9 42 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 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 56 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 1 0 0 0 34 55 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC04069215 > 11_R_10_14_13_12 > -120.302 > 8.82504e-05 > 1 > 11_R_10_14_13_12 $$$$ ZINC04069217 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 2.7579 9.5526 0.1632 C 0 0 0 0 0 0 3.5692 8.3991 -0.4386 C 0 0 0 0 0 0 2.7327 7.2834 -0.7000 O 0 0 0 0 0 0 2.5166 6.3399 0.2299 C 0 0 0 0 0 0 3.0125 6.3634 1.3600 O 0 0 0 0 0 0 1.5914 5.2797 -0.2533 C 0 0 0 0 0 0 0.5445 5.6276 -1.1335 C 0 0 0 0 0 0 -0.3373 4.6315 -1.5875 C 0 0 0 0 0 0 -0.1288 3.3128 -1.1611 C 0 0 0 0 0 0 0.8504 2.9590 -0.3106 N 0 0 0 0 0 0 1.7184 3.9113 0.0972 C 0 0 0 0 0 0 2.9317 3.3407 0.8175 C 0 0 0 0 0 0 4.0152 3.0338 -0.1053 N 0 0 0 0 0 0 4.7976 3.9880 -0.6511 C 0 0 0 0 0 0 5.6007 4.7448 0.2290 C 0 0 0 0 0 0 6.4179 5.7788 -0.2517 C 0 0 0 0 0 0 6.4664 6.0371 -1.6303 C 0 0 0 0 0 0 5.6893 5.2767 -2.5309 C 0 0 0 0 0 0 4.8075 4.2646 -2.0552 C 0 0 0 0 0 0 3.8823 3.5371 -3.0035 C 0 0 0 0 0 0 3.2889 4.1805 -3.9018 O 0 0 0 0 0 0 5.9704 5.6078 -4.2847 S 0 0 0 0 0 0 6.9866 6.6668 -4.4152 O 0 0 0 0 0 0 6.1618 4.3485 -5.0195 O 0 0 0 0 0 0 4.5008 6.2925 -4.8513 N 0 0 0 0 0 0 3.9222 7.4385 -4.4489 C 0 0 0 0 0 0 4.6379 8.6547 -4.4721 C 0 0 0 0 0 0 4.0259 9.8521 -4.0543 C 0 0 0 0 0 0 2.6838 9.8586 -3.6193 C 0 0 0 0 0 0 1.9604 8.6452 -3.6237 C 0 0 0 0 0 0 2.5704 7.4396 -4.0285 C 0 0 0 0 0 0 1.8323 6.2868 -4.0034 O 0 0 0 0 0 0 2.0448 11.1363 -3.1456 C 0 0 0 0 0 0 0.8561 11.1145 -2.7555 O 0 0 0 0 0 0 1.9242 9.8196 -0.4880 H 0 0 0 0 0 0 2.3510 9.2885 1.1384 H 0 0 0 0 0 0 3.3763 10.4420 0.2795 H 0 0 0 0 0 0 4.4000 8.1250 0.2127 H 0 0 0 0 0 0 4.0097 8.7176 -1.3828 H 0 0 0 0 0 0 0.4111 6.6470 -1.4681 H 0 0 0 0 0 0 -1.1258 4.8741 -2.2822 H 0 0 0 0 0 0 -0.7798 2.5200 -1.4982 H 0 0 0 0 0 0 3.2693 3.9912 1.6210 H 0 0 0 0 0 0 2.6369 2.4099 1.3026 H 0 0 0 0 0 0 3.6265 2.5034 -0.9029 H 0 0 0 0 0 0 5.5759 4.5427 1.2894 H 0 0 0 0 0 0 7.0147 6.3612 0.4332 H 0 0 0 0 0 0 7.1178 6.8123 -2.0045 H 0 0 0 0 0 0 3.8477 5.5017 -4.7608 H 0 0 0 0 0 0 5.6596 8.6839 -4.8159 H 0 0 0 0 0 0 4.5803 10.7793 -4.0634 H 0 0 0 0 0 0 0.9323 8.6465 -3.2934 H 0 0 0 0 0 0 2.3459 5.4594 -3.9645 H 0 0 0 0 0 0 3.6464 2.3261 -2.7978 O 0 5 0 0 0 0 2.7329 12.1827 -3.1320 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC04069217 > -71.1049 > 0.000113613 > 1 $$$$ ZINC04069219 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 6.3416 -4.2454 1.6798 C 0 0 0 0 0 0 4.8720 -4.1883 1.1924 C 0 0 0 0 0 0 4.6314 -2.7532 0.6288 C 0 0 0 0 0 0 3.2255 -2.5408 0.0380 C 0 0 2 0 0 0 2.5046 -2.6951 0.8401 H 0 0 0 0 0 0 2.9601 -3.5721 -1.0675 C 0 0 0 0 0 0 3.1488 -5.0076 -0.5380 C 0 0 0 0 0 0 4.5574 -5.2820 0.0784 C 0 0 1 0 0 0 5.5985 -5.2444 -1.0766 C 0 0 0 0 0 0 4.5808 -6.7405 0.6568 C 0 0 0 0 0 0 5.6857 -7.3253 0.7538 O 0 0 0 0 0 0 3.0567 -1.1734 -0.4459 N 0 0 0 0 0 0 1.9514 -0.3918 -0.4126 C 0 0 0 0 0 0 0.6878 -1.0072 -0.2530 C 0 0 0 0 0 0 -0.4863 -0.2431 -0.1738 C 0 0 0 0 0 0 -0.4043 1.1570 -0.1988 C 0 0 0 0 0 0 0.8452 1.7966 -0.3406 C 0 0 0 0 0 0 2.0363 1.0354 -0.5185 C 0 0 0 0 0 0 3.3395 1.7322 -0.8375 C 0 0 0 0 0 0 3.3359 2.6666 -1.6766 O 0 0 0 0 0 0 0.8388 3.5926 -0.1090 S 0 0 0 0 0 0 -0.5468 4.0397 0.1195 O 0 0 0 0 0 0 1.8746 3.9820 0.8600 O 0 0 0 0 0 0 1.3081 4.2709 -1.6139 N 0 0 0 0 0 0 0.5858 4.3616 -2.7441 C 0 0 0 0 0 0 -0.6322 5.0734 -2.7536 C 0 0 0 0 0 0 -1.3650 5.2215 -3.9471 C 0 0 0 0 0 0 -0.8901 4.6681 -5.1553 C 0 0 0 0 0 0 0.3287 3.9514 -5.1417 C 0 0 0 0 0 0 1.0681 3.7963 -3.9486 C 0 0 0 0 0 0 2.2508 3.1053 -3.9868 O 0 0 0 0 0 0 -1.6681 4.8540 -6.4323 C 0 0 0 0 0 0 -1.2227 4.3711 -7.4977 O 0 0 0 0 0 0 3.9929 -4.3653 2.4604 C 0 0 0 0 0 0 6.5212 -3.5287 2.4806 H 0 0 0 0 0 0 6.5994 -5.2328 2.0639 H 0 0 0 0 0 0 7.0459 -4.0096 0.8833 H 0 0 0 0 0 0 5.3732 -2.5244 -0.1363 H 0 0 0 0 0 0 4.7984 -2.0164 1.4157 H 0 0 0 0 0 0 1.9478 -3.4620 -1.4538 H 0 0 0 0 0 0 3.6208 -3.3888 -1.9142 H 0 0 0 0 0 0 2.9569 -5.7206 -1.3398 H 0 0 0 0 0 0 2.3705 -5.1993 0.2004 H 0 0 0 0 0 0 6.5966 -5.5230 -0.7402 H 0 0 0 0 0 0 5.3294 -5.9564 -1.8565 H 0 0 0 0 0 0 5.6788 -4.2652 -1.5421 H 0 0 0 0 0 0 3.8978 -0.5798 -0.4406 H 0 0 0 0 0 0 0.6041 -2.0813 -0.1965 H 0 0 0 0 0 0 -1.4420 -0.7310 -0.0605 H 0 0 0 0 0 0 -1.3006 1.7466 -0.0810 H 0 0 0 0 0 0 2.2329 3.8375 -1.7715 H 0 0 0 0 0 0 -1.0043 5.5256 -1.8475 H 0 0 0 0 0 0 -2.2938 5.7725 -3.9505 H 0 0 0 0 0 0 0.6962 3.5261 -6.0640 H 0 0 0 0 0 0 2.6841 2.9366 -3.1328 H 0 0 0 0 0 0 2.9301 -4.4029 2.2293 H 0 0 0 0 0 0 4.2301 -5.2914 2.9852 H 0 0 0 0 0 0 4.1422 -3.5500 3.1677 H 0 0 0 0 0 0 3.4959 -7.2735 0.9881 O 0 5 0 0 0 0 4.4041 1.3076 -0.3356 O 0 5 0 0 0 0 -2.7424 5.4989 -6.3950 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 59 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 60 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M CHG 3 59 -1 60 -1 61 -1 M END > ZINC04069219 > 4_S_12_3_6_5 > 8_S_10_2_7_9 > 44.0608 > 9.78804e-05 > 1 > 4_S_12_3_6_5 > 8_S_10_2_7_9 $$$$ ZINC04069225 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 3.1358 -2.6092 4.8406 C 0 0 0 0 0 0 3.6098 -1.1537 4.5424 C 0 0 0 0 0 0 3.9558 -0.8746 3.0401 C 0 0 1 0 0 0 4.7639 -1.4843 2.6365 H 0 0 0 0 0 0 2.5807 -1.1733 2.3709 C 0 0 0 0 0 0 1.5772 -0.5531 3.3709 C 0 0 0 0 0 0 2.4866 -0.0836 4.5348 C 0 0 2 0 0 0 3.2429 1.1499 4.0004 C 0 0 0 0 0 0 3.1168 2.3027 4.4158 O 0 0 0 0 0 0 4.2429 0.6667 2.9427 C 0 0 2 0 0 0 4.0258 1.2780 1.6318 N 0 0 0 0 0 0 4.3762 0.8190 0.4066 C 0 0 0 0 0 0 5.6309 0.1935 0.2254 C 0 0 0 0 0 0 6.0055 -0.3278 -1.0226 C 0 0 0 0 0 0 5.1018 -0.2782 -2.0946 C 0 0 0 0 0 0 3.8340 0.3181 -1.9316 C 0 0 0 0 0 0 3.4721 0.9302 -0.6982 C 0 0 0 0 0 0 2.1647 1.6774 -0.5653 C 0 0 0 0 0 0 1.7857 2.4208 -1.5001 O 0 0 0 0 0 0 2.6835 0.1183 -3.3106 S 0 0 0 0 0 0 3.3517 -0.6343 -4.3865 O 0 0 0 0 0 0 1.3804 -0.3537 -2.8180 O 0 0 0 0 0 0 2.4395 1.7014 -3.9225 N 0 0 0 0 0 0 3.3561 2.4812 -4.5217 C 0 0 0 0 0 0 3.9603 2.0640 -5.7261 C 0 0 0 0 0 0 4.9110 2.8802 -6.3684 C 0 0 0 0 0 0 5.2686 4.1315 -5.8229 C 0 0 0 0 0 0 4.6557 4.5502 -4.6201 C 0 0 0 0 0 0 3.7050 3.7363 -3.9680 C 0 0 0 0 0 0 3.1390 4.1855 -2.8044 O 0 0 0 0 0 0 6.2829 5.0008 -6.5184 C 0 0 0 0 0 0 6.5787 6.1110 -6.0221 O 0 0 0 0 0 0 6.1095 1.1637 3.4738 Br 0 0 0 0 0 0 1.7517 0.1569 5.8658 C 0 0 0 0 0 0 4.7550 -0.9046 5.5676 C 0 0 0 0 0 0 3.9328 -3.3219 4.6271 H 0 0 0 0 0 0 2.8707 -2.7266 5.8914 H 0 0 0 0 0 0 2.2612 -2.9398 4.2854 H 0 0 0 0 0 0 2.4611 -0.7553 1.3737 H 0 0 0 0 0 0 2.4195 -2.2426 2.2456 H 0 0 0 0 0 0 0.8289 -1.2774 3.6906 H 0 0 0 0 0 0 1.0361 0.2804 2.9145 H 0 0 0 0 0 0 3.0617 1.6446 1.5512 H 0 0 0 0 0 0 6.3344 0.1202 1.0375 H 0 0 0 0 0 0 6.9746 -0.7851 -1.1513 H 0 0 0 0 0 0 5.3711 -0.7188 -3.0429 H 0 0 0 0 0 0 1.9933 2.1773 -3.1250 H 0 0 0 0 0 0 3.6936 1.1171 -6.1695 H 0 0 0 0 0 0 5.3728 2.5573 -7.2900 H 0 0 0 0 0 0 4.9259 5.5084 -4.2011 H 0 0 0 0 0 0 2.5996 3.5475 -2.3080 H 0 0 0 0 0 0 2.4353 0.5170 6.6349 H 0 0 0 0 0 0 0.9723 0.9098 5.7426 H 0 0 0 0 0 0 1.2808 -0.7548 6.2306 H 0 0 0 0 0 0 5.0214 0.1412 5.7060 H 0 0 0 0 0 0 4.4782 -1.2518 6.5631 H 0 0 0 0 0 0 5.6599 -1.4394 5.2782 H 0 0 0 0 0 0 1.5519 1.6205 0.5258 O 0 5 0 0 0 0 6.8032 4.5857 -7.5800 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 58 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC04069225 > 3_R_10_2_5_4 > 7_S_8_2_6_34 > 10_S_33_11_8_3 > 36.9901 > 0.000111704 > 1 > 3_R_10_2_5_4 > 7_S_8_2_6_34 > 10_S_33_11_8_3 $$$$ ZINC04069229 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -3.3584 11.0392 6.6872 C 0 0 0 0 0 0 -3.3088 9.8683 7.6861 C 0 0 0 0 0 0 -1.9259 9.2281 7.7235 C 0 0 0 0 0 0 -0.9297 9.7891 8.1813 O 0 0 0 0 0 0 -2.0135 7.9870 7.2328 N 0 0 0 0 0 0 -3.2854 7.6725 6.9450 C 0 0 0 0 0 0 -3.7048 6.5898 6.5494 O 0 0 0 0 0 0 -4.0605 8.7320 7.1943 N 0 0 0 0 0 0 -0.8715 7.0907 7.0190 C 0 0 0 0 0 0 -0.4961 6.9533 5.5270 C 0 0 2 0 0 0 -1.3398 6.5547 4.9557 H 0 0 0 0 0 0 0.7180 6.0367 5.3183 C 0 0 0 0 0 0 0.9568 5.7761 3.9122 N 0 0 0 0 0 0 1.6408 4.7288 3.4043 C 0 0 0 0 0 0 2.7636 4.2495 4.1160 C 0 0 0 0 0 0 3.4958 3.1480 3.6465 C 0 0 0 0 0 0 3.0808 2.4868 2.4801 C 0 0 0 0 0 0 1.9530 2.9397 1.7626 C 0 0 0 0 0 0 1.2450 4.1026 2.1800 C 0 0 0 0 0 0 0.1226 4.6660 1.3374 C 0 0 0 0 0 0 -0.8655 5.1791 1.9114 O 0 0 0 0 0 0 1.4174 1.8932 0.3901 S 0 0 0 0 0 0 -0.0318 1.6536 0.4646 O 0 0 0 0 0 0 2.3244 0.7364 0.2874 O 0 0 0 0 0 0 1.6932 2.8338 -1.0174 N 0 0 0 0 0 0 2.8843 3.2364 -1.4935 C 0 0 0 0 0 0 3.8466 2.2835 -1.8886 C 0 0 0 0 0 0 5.0922 2.6955 -2.4003 C 0 0 0 0 0 0 5.3952 4.0672 -2.5343 C 0 0 0 0 0 0 4.4257 5.0195 -2.1460 C 0 0 0 0 0 0 3.1768 4.6149 -1.6283 C 0 0 0 0 0 0 2.2707 5.5760 -1.2658 O 0 0 0 0 0 0 6.7282 4.4999 -3.0858 C 0 0 0 0 0 0 6.9732 5.7215 -3.2042 O 0 0 0 0 0 0 -0.0805 8.7590 4.7856 Br 0 0 0 0 0 0 -3.7873 10.2821 9.0903 C 0 0 0 0 0 0 -4.3779 11.3916 6.5320 H 0 0 0 0 0 0 -2.7653 11.8824 7.0441 H 0 0 0 0 0 0 -2.9546 10.7538 5.7134 H 0 0 0 0 0 0 -5.0510 8.7327 7.0158 H 0 0 0 0 0 0 -1.1138 6.1081 7.4265 H 0 0 0 0 0 0 -0.0044 7.4445 7.5793 H 0 0 0 0 0 0 0.5484 5.0821 5.8183 H 0 0 0 0 0 0 1.6085 6.4836 5.7613 H 0 0 0 0 0 0 0.1480 5.9495 3.2939 H 0 0 0 0 0 0 3.0859 4.7407 5.0211 H 0 0 0 0 0 0 4.3623 2.7999 4.1875 H 0 0 0 0 0 0 3.6207 1.6166 2.1379 H 0 0 0 0 0 0 1.0496 3.6262 -0.8752 H 0 0 0 0 0 0 3.6333 1.2290 -1.8075 H 0 0 0 0 0 0 5.8273 1.9631 -2.7002 H 0 0 0 0 0 0 4.6535 6.0702 -2.2495 H 0 0 0 0 0 0 1.4890 5.2729 -0.7732 H 0 0 0 0 0 0 -3.6910 9.4645 9.8064 H 0 0 0 0 0 0 -3.1968 11.1168 9.4710 H 0 0 0 0 0 0 -4.8316 10.5939 9.0789 H 0 0 0 0 0 0 0.2589 4.7117 0.0915 O 0 5 0 0 0 0 7.5581 3.6198 -3.4128 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 35 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 57 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 36 54 1 0 0 0 36 55 1 0 0 0 36 56 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC04069229 > 10_S_35_9_12_11 > -21.7348 > 9.45894e-05 > 1 > 10_S_35_9_12_11 $$$$ ZINC04069231 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 1.4954 5.0258 2.0762 C 0 0 0 0 0 0 2.5498 4.5970 3.1123 C 0 0 0 0 0 0 2.0702 3.4412 3.9807 C 0 0 0 0 0 0 1.1271 3.5276 4.7739 O 0 0 0 0 0 0 2.9063 2.4063 3.8376 N 0 0 0 0 0 0 3.9036 2.7138 2.9909 C 0 0 0 0 0 0 4.8814 2.0150 2.7308 O 0 0 0 0 0 0 3.6922 3.9408 2.5090 N 0 0 0 0 0 0 2.7803 1.1583 4.6056 C 0 0 0 0 0 0 3.0125 -0.1547 3.8182 C 0 0 1 0 0 0 4.0911 -0.2747 3.7078 H 0 0 0 0 0 0 2.4717 -1.3389 4.6417 C 0 0 0 0 0 0 3.0952 -3.1041 3.9562 Br 0 0 0 0 0 0 2.4072 -0.1215 2.4935 N 0 0 0 0 0 0 3.0368 -0.2342 1.2987 C 0 0 0 0 0 0 4.1129 -1.1426 1.1787 C 0 0 0 0 0 0 4.7845 -1.3154 -0.0401 C 0 0 0 0 0 0 4.3589 -0.6042 -1.1708 C 0 0 0 0 0 0 3.2873 0.3085 -1.0796 C 0 0 0 0 0 0 2.6445 0.5560 0.1692 C 0 0 0 0 0 0 1.6387 1.6781 0.3117 C 0 0 0 0 0 0 1.8158 2.7465 -0.3193 O 0 0 0 0 0 0 2.7415 1.0279 -2.6461 S 0 0 0 0 0 0 3.5572 0.4768 -3.7423 O 0 0 0 0 0 0 1.2756 0.9655 -2.7502 O 0 0 0 0 0 0 3.1541 2.6906 -2.5478 N 0 0 0 0 0 0 4.3856 3.2252 -2.4602 C 0 0 0 0 0 0 5.3411 2.9905 -3.4714 C 0 0 0 0 0 0 6.6165 3.5846 -3.4002 C 0 0 0 0 0 0 6.9564 4.4302 -2.3223 C 0 0 0 0 0 0 5.9983 4.6626 -1.3110 C 0 0 0 0 0 0 4.7216 4.0678 -1.3732 C 0 0 0 0 0 0 3.8256 4.3289 -0.3722 O 0 0 0 0 0 0 8.3136 5.0790 -2.2598 C 0 0 0 0 0 0 8.5809 5.8391 -1.3018 O 0 0 0 0 0 0 3.0132 5.7934 3.9662 C 0 0 0 0 0 0 0.7270 5.6507 2.5300 H 0 0 0 0 0 0 1.9430 5.5872 1.2562 H 0 0 0 0 0 0 0.9798 4.1700 1.6419 H 0 0 0 0 0 0 4.1795 4.2923 1.6916 H 0 0 0 0 0 0 1.7796 1.1169 5.0395 H 0 0 0 0 0 0 3.4699 1.2072 5.4483 H 0 0 0 0 0 0 2.8008 -1.2699 5.6775 H 0 0 0 0 0 0 1.3814 -1.3457 4.6365 H 0 0 0 0 0 0 1.6158 0.5314 2.3652 H 0 0 0 0 0 0 4.4414 -1.7204 2.0265 H 0 0 0 0 0 0 5.6086 -2.0084 -0.1113 H 0 0 0 0 0 0 4.8508 -0.7655 -2.1181 H 0 0 0 0 0 0 2.5451 3.0059 -1.7805 H 0 0 0 0 0 0 5.0987 2.3652 -4.3166 H 0 0 0 0 0 0 7.3451 3.4069 -4.1778 H 0 0 0 0 0 0 6.2570 5.3097 -0.4860 H 0 0 0 0 0 0 3.0374 3.7556 -0.3631 H 0 0 0 0 0 0 3.7187 5.4884 4.7401 H 0 0 0 0 0 0 3.5042 6.5458 3.3484 H 0 0 0 0 0 0 2.1674 6.2703 4.4624 H 0 0 0 0 0 0 0.7479 1.5964 1.1884 O 0 5 0 0 0 0 9.1359 4.8440 -3.1753 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 57 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 36 54 1 0 0 0 36 55 1 0 0 0 36 56 1 0 0 0 M CHG 2 57 -1 58 -1 M END > ZINC04069231 > 10_S_14_12_9_11 > -57.292 > 9.71135e-05 > 1 > 10_S_14_12_9_11 $$$$ ZINC04069239 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 6.7223 6.5167 -5.1354 C 0 0 0 0 0 0 5.4118 7.0585 -5.7199 C 0 0 0 0 0 0 4.4571 7.5295 -4.6379 C 0 0 0 0 0 0 3.3794 6.7282 -4.2011 C 0 0 0 0 0 0 2.5439 7.2250 -3.1735 C 0 0 0 0 0 0 2.8345 8.4891 -2.6333 C 0 0 0 0 0 0 3.9387 9.2015 -3.1290 C 0 0 0 0 0 0 4.7323 8.7449 -4.1174 N 0 0 0 0 0 0 4.2901 10.5596 -2.5659 C 0 0 0 0 0 0 1.3292 6.4548 -2.6714 C 0 0 0 0 0 0 1.5255 5.0178 -2.5343 N 0 0 0 0 0 0 0.4578 4.2018 -2.4361 C 0 0 0 0 0 0 -0.2915 3.9707 -3.6089 C 0 0 0 0 0 0 -1.4250 3.1435 -3.5808 C 0 0 0 0 0 0 -1.7995 2.5212 -2.3788 C 0 0 0 0 0 0 -1.0563 2.7347 -1.1975 C 0 0 0 0 0 0 0.0667 3.6102 -1.1957 C 0 0 0 0 0 0 0.7931 3.9491 0.0853 C 0 0 0 0 0 0 2.0262 4.1575 0.0311 O 0 0 0 0 0 0 -1.5808 1.7928 0.2508 S 0 0 0 0 0 0 -0.4216 1.1712 0.9084 O 0 0 0 0 0 0 -2.7333 0.9503 -0.1135 O 0 0 0 0 0 0 -2.1903 2.9801 1.3292 N 0 0 0 0 0 0 -3.2439 3.7868 1.1093 C 0 0 0 0 0 0 -4.5300 3.2341 0.9352 C 0 0 0 0 0 0 -5.6409 4.0681 0.7031 C 0 0 0 0 0 0 -5.4871 5.4698 0.6482 C 0 0 0 0 0 0 -4.1997 6.0212 0.8336 C 0 0 0 0 0 0 -3.0812 5.1928 1.0624 C 0 0 0 0 0 0 -1.8549 5.7789 1.2287 O 0 0 0 0 0 0 -6.6776 6.3570 0.3972 C 0 0 0 0 0 0 -6.5146 7.5971 0.3508 O 0 0 0 0 0 0 3.1476 5.4883 -4.7255 O 0 0 0 0 0 0 7.3967 6.1844 -5.9233 H 0 0 0 0 0 0 7.2309 7.2826 -4.5496 H 0 0 0 0 0 0 6.5247 5.6699 -4.4772 H 0 0 0 0 0 0 4.9309 6.2946 -6.3307 H 0 0 0 0 0 0 5.6190 7.8943 -6.3876 H 0 0 0 0 0 0 2.2198 8.8956 -1.8436 H 0 0 0 0 0 0 4.1610 10.5664 -1.4837 H 0 0 0 0 0 0 5.3257 10.8185 -2.7868 H 0 0 0 0 0 0 3.6422 11.3210 -2.9987 H 0 0 0 0 0 0 0.4966 6.6555 -3.3467 H 0 0 0 0 0 0 1.0367 6.8449 -1.6947 H 0 0 0 0 0 0 2.0488 4.8519 -1.6533 H 0 0 0 0 0 0 0.0018 4.4355 -4.5392 H 0 0 0 0 0 0 -2.0000 2.9784 -4.4793 H 0 0 0 0 0 0 -2.6606 1.8698 -2.3605 H 0 0 0 0 0 0 -1.3403 3.5148 1.5570 H 0 0 0 0 0 0 -4.6732 2.1655 0.9807 H 0 0 0 0 0 0 -6.6240 3.6416 0.5666 H 0 0 0 0 0 0 -4.0797 7.0939 0.7946 H 0 0 0 0 0 0 -1.0888 5.1793 1.2381 H 0 0 0 0 0 0 2.5680 5.0377 -4.1023 H 0 0 0 0 0 0 0.1328 4.1646 1.1283 O 0 5 0 0 0 0 -7.8011 5.8255 0.2397 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 33 54 1 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC04069239 > -64.9542 > 8.11306e-05 > 1 $$$$ ZINC04069260 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 3.2731 4.2207 -5.9496 C 0 0 0 0 0 0 2.4447 3.4676 -6.8040 C 0 0 0 0 0 0 2.2930 2.0824 -6.5979 C 0 0 0 0 0 0 2.9630 1.4407 -5.5341 C 0 0 0 0 0 0 3.7965 2.2016 -4.6847 C 0 0 0 0 0 0 3.9503 3.5866 -4.8900 C 0 0 0 0 0 0 2.7854 -0.0587 -5.3100 C 0 0 2 0 0 0 2.5454 -0.5173 -6.2693 H 0 0 0 0 0 0 1.6864 -0.4533 -4.3093 C 0 0 1 0 0 0 0.9989 0.6147 -3.3740 C 0 0 0 0 0 0 0.2755 -0.0151 -4.4884 C 0 0 0 0 0 0 -1.0428 -0.6756 -4.6373 C 0 0 0 0 0 0 -0.5742 0.4569 -5.6065 C 0 0 0 0 0 0 1.9278 -1.7662 -3.7061 N 0 0 0 0 0 0 1.4147 -2.9241 -4.1759 C 0 0 0 0 0 0 1.7591 -3.3335 -5.4826 C 0 0 0 0 0 0 1.2437 -4.5224 -6.0209 C 0 0 0 0 0 0 0.4026 -5.3296 -5.2394 C 0 0 0 0 0 0 0.0595 -4.9466 -3.9250 C 0 0 0 0 0 0 0.5270 -3.7160 -3.3822 C 0 0 0 0 0 0 0.0593 -3.2305 -2.0285 C 0 0 0 0 0 0 0.8536 -2.5584 -1.3315 O 0 0 0 0 0 0 -0.9288 -6.1333 -2.9899 S 0 0 0 0 0 0 -0.3763 -6.3137 -1.6390 O 0 0 0 0 0 0 -1.1722 -7.3224 -3.8252 O 0 0 0 0 0 0 -2.4525 -5.3646 -2.8101 N 0 0 0 0 0 0 -3.2639 -4.9585 -3.8035 C 0 0 0 0 0 0 -3.7433 -5.8830 -4.7554 C 0 0 0 0 0 0 -4.5884 -5.4600 -5.7995 C 0 0 0 0 0 0 -4.9778 -4.1077 -5.9055 C 0 0 0 0 0 0 -4.5094 -3.1869 -4.9417 C 0 0 0 0 0 0 -3.6582 -3.6018 -3.8963 C 0 0 0 0 0 0 -3.2306 -2.6712 -2.9878 O 0 0 0 0 0 0 -5.8789 -3.6617 -7.0263 C 0 0 0 0 0 0 -6.2131 -2.4577 -7.0981 O 0 0 0 0 0 0 3.9515 -0.6787 -4.8230 O 0 0 0 0 0 0 3.3868 5.2830 -6.1051 H 0 0 0 0 0 0 1.9206 3.9502 -7.6156 H 0 0 0 0 0 0 1.6524 1.5109 -7.2534 H 0 0 0 0 0 0 4.3118 1.7136 -3.8695 H 0 0 0 0 0 0 4.5855 4.1587 -4.2304 H 0 0 0 0 0 0 0.7215 0.3052 -2.3674 H 0 0 0 0 0 0 1.2494 1.6667 -3.4843 H 0 0 0 0 0 0 -1.0683 -1.6927 -5.0230 H 0 0 0 0 0 0 -1.8084 -0.4378 -3.9014 H 0 0 0 0 0 0 -1.0492 1.4302 -5.5075 H 0 0 0 0 0 0 -0.3068 0.1581 -6.6173 H 0 0 0 0 0 0 1.6794 -1.7620 -2.6981 H 0 0 0 0 0 0 2.4287 -2.7409 -6.0853 H 0 0 0 0 0 0 1.5044 -4.8227 -7.0243 H 0 0 0 0 0 0 0.0236 -6.2555 -5.6454 H 0 0 0 0 0 0 -2.2244 -4.5868 -2.1772 H 0 0 0 0 0 0 -3.4710 -6.9249 -4.6910 H 0 0 0 0 0 0 -4.9501 -6.1694 -6.5294 H 0 0 0 0 0 0 -4.8090 -2.1519 -5.0172 H 0 0 0 0 0 0 -2.4506 -2.9178 -2.4599 H 0 0 0 0 0 0 3.5598 -1.3397 -4.2458 H 0 0 0 0 0 0 -1.1392 -3.3831 -1.6965 O 0 5 0 0 0 0 -6.2682 -4.5127 -7.8594 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 36 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 58 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 59 1 0 0 0 36 57 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC04069260 > 7_R_36_9_4_8 > 9_R_14_7_11_10 > 6.63678 > 0.000120606 > 1 > 7_R_36_9_4_8 > 9_R_14_7_11_10 $$$$ ZINC04069264 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.5829 1.4273 -1.4056 C 0 0 0 0 0 0 -6.3027 1.8896 -1.0138 O 0 0 0 0 0 0 -5.2579 1.0467 -1.0635 C 0 0 0 0 0 0 -5.3355 -0.1160 -1.4613 O 0 0 0 0 0 0 -3.9908 1.6645 -0.6011 C 0 0 0 0 0 0 -3.8910 3.0323 -0.2459 C 0 0 0 0 0 0 -2.6510 3.5430 0.1876 C 0 0 0 0 0 0 -1.5443 2.6726 0.2634 C 0 0 0 0 0 0 -1.6577 1.3633 -0.0718 N 0 3 0 0 0 0 -2.8351 0.8553 -0.5063 C 0 0 0 0 0 0 -0.4796 0.4671 -0.0187 C 0 0 0 0 0 0 0.3910 0.5510 -1.1986 N 0 0 0 0 0 0 1.6981 0.3853 -0.9186 C 0 0 0 0 0 0 2.1752 -0.9396 -0.9062 C 0 0 0 0 0 0 3.4635 -1.2241 -0.4370 C 0 0 0 0 0 0 4.2464 -0.1859 0.0885 C 0 0 0 0 0 0 3.7804 1.1492 0.0995 C 0 0 0 0 0 0 2.5218 1.4814 -0.4945 C 0 0 0 0 0 0 2.0213 2.9123 -0.6363 C 0 0 0 0 0 0 2.5126 3.8667 -0.0023 O 0 0 0 0 0 0 4.8244 2.2840 1.0527 S 0 0 0 0 0 0 5.7988 1.4930 1.8235 O 0 0 0 0 0 0 5.3030 3.3920 0.2139 O 0 0 0 0 0 0 3.7854 2.9524 2.2580 N 0 0 0 0 0 0 2.7078 2.3457 2.7867 C 0 0 0 0 0 0 2.7576 1.0155 3.2572 C 0 0 0 0 0 0 1.5590 0.3274 3.5438 C 0 0 0 0 0 0 0.3142 0.9745 3.3840 C 0 0 0 0 0 0 0.2851 2.3511 3.0852 C 0 0 0 0 0 0 1.4709 3.0257 2.7545 C 0 0 0 0 0 0 1.3938 4.2909 2.2470 O 0 0 0 0 0 0 -0.9592 0.1836 3.3390 C 0 0 0 0 0 0 -1.8763 0.6219 2.6009 O 0 0 0 0 0 0 -7.5770 1.1022 -2.4468 H 0 0 0 0 0 0 -7.9009 0.5909 -0.7815 H 0 0 0 0 0 0 -8.3150 2.2278 -1.3018 H 0 0 0 0 0 0 -4.7483 3.6900 -0.2994 H 0 0 0 0 0 0 -2.5314 4.5810 0.4665 H 0 0 0 0 0 0 -0.5668 2.9944 0.5861 H 0 0 0 0 0 0 -2.8249 -0.1961 -0.7510 H 0 0 0 0 0 0 -0.8329 -0.5504 0.1511 H 0 0 0 0 0 0 0.0822 0.7594 0.8629 H 0 0 0 0 0 0 0.3843 1.5505 -1.4927 H 0 0 0 0 0 0 1.5390 -1.7500 -1.2323 H 0 0 0 0 0 0 3.8245 -2.2416 -0.4198 H 0 0 0 0 0 0 5.2058 -0.4252 0.5224 H 0 0 0 0 0 0 3.4886 3.8413 1.8700 H 0 0 0 0 0 0 3.7003 0.4908 3.3074 H 0 0 0 0 0 0 1.5778 -0.7239 3.7946 H 0 0 0 0 0 0 -0.6662 2.8523 2.9870 H 0 0 0 0 0 0 1.7967 4.2975 1.3565 H 0 0 0 0 0 0 0.9874 3.1050 -1.3209 O 0 5 0 0 0 0 -1.0004 -0.9448 3.8646 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 4 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 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 M CHG 3 9 1 52 -1 53 -1 M END > ZINC04069264 > -129.412 > 0.000110056 > 1 $$$$ ZINC04069284 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -0.5881 1.1785 -2.6390 C 0 0 0 0 0 0 -0.7648 1.0666 -1.1113 C 0 0 0 0 0 0 -1.3186 -0.3339 -0.7761 C 0 0 0 0 0 0 0.5341 1.3841 -0.3128 C 0 0 1 0 0 0 1.2930 0.6629 -0.6182 H 0 0 0 0 0 0 1.0829 2.7883 -0.6023 C 0 0 0 0 0 0 2.0120 2.8890 -1.5060 N 0 0 0 0 0 0 2.5578 4.1412 -1.8397 C 0 0 0 0 0 0 3.3082 4.2424 -3.0311 C 0 0 0 0 0 0 3.8805 5.4712 -3.4212 C 0 0 0 0 0 0 3.7122 6.6198 -2.6219 C 0 0 0 0 0 0 2.9740 6.5353 -1.4254 C 0 0 0 0 0 0 2.4143 5.3028 -1.0414 C 0 0 0 0 0 0 1.4831 5.1935 0.4684 S 0 0 0 0 0 0 0.6265 6.3876 0.5566 O 0 0 0 0 0 0 2.4248 4.8420 1.5426 O 0 0 0 0 0 0 0.5130 3.8425 0.1237 N 0 0 0 0 0 0 0.2976 1.1748 1.1075 N 0 0 0 0 0 0 1.2155 1.3085 2.0907 C 0 0 0 0 0 0 2.4458 0.6283 1.9694 C 0 0 0 0 0 0 3.4256 0.7446 2.9682 C 0 0 0 0 0 0 3.1891 1.5667 4.0827 C 0 0 0 0 0 0 1.9715 2.2693 4.2109 C 0 0 0 0 0 0 0.9506 2.1293 3.2303 C 0 0 0 0 0 0 -0.3783 2.8306 3.3792 C 0 0 0 0 0 0 -0.9666 2.8210 4.4843 O 0 0 0 0 0 0 1.8337 3.3766 5.6304 S 0 0 0 0 0 0 3.0650 3.2865 6.4348 O 0 0 0 0 0 0 1.3461 4.6993 5.2128 O 0 0 0 0 0 0 0.5932 2.6806 6.5922 N 0 0 0 0 0 0 0.6125 1.4708 7.1804 C 0 0 0 0 0 0 1.6127 1.1557 8.1244 C 0 0 0 0 0 0 1.6312 -0.1047 8.7528 C 0 0 0 0 0 0 0.6453 -1.0697 8.4562 C 0 0 0 0 0 0 -0.3610 -0.7480 7.5179 C 0 0 0 0 0 0 -0.3836 0.5103 6.8802 C 0 0 0 0 0 0 -1.3802 0.7722 5.9781 O 0 0 0 0 0 0 0.6688 -2.4145 9.1339 C 0 0 0 0 0 0 -0.2196 -3.2523 8.8591 O 0 0 0 0 0 0 0.2068 0.5214 -2.9924 H 0 0 0 0 0 0 -1.5050 0.9052 -3.1613 H 0 0 0 0 0 0 -0.3429 2.1954 -2.9457 H 0 0 0 0 0 0 -1.5249 1.7934 -0.8168 H 0 0 0 0 0 0 -1.5940 -0.4161 0.2763 H 0 0 0 0 0 0 -2.2156 -0.5568 -1.3531 H 0 0 0 0 0 0 -0.5817 -1.1101 -0.9823 H 0 0 0 0 0 0 3.4428 3.3686 -3.6521 H 0 0 0 0 0 0 4.4496 5.5302 -4.3373 H 0 0 0 0 0 0 4.1487 7.5614 -2.9212 H 0 0 0 0 0 0 2.8303 7.3981 -0.7911 H 0 0 0 0 0 0 -0.0611 3.5605 0.9462 H 0 0 0 0 0 0 -0.5178 1.7234 1.4127 H 0 0 0 0 0 0 2.6358 -0.0049 1.1164 H 0 0 0 0 0 0 4.3591 0.2106 2.8783 H 0 0 0 0 0 0 3.9496 1.6715 4.8417 H 0 0 0 0 0 0 -0.2372 2.8026 5.9975 H 0 0 0 0 0 0 2.3696 1.8810 8.3795 H 0 0 0 0 0 0 2.3997 -0.3429 9.4736 H 0 0 0 0 0 0 -1.1187 -1.4834 7.2906 H 0 0 0 0 0 0 -1.2596 1.5607 5.4221 H 0 0 0 0 0 0 -0.9215 3.2727 2.3362 O 0 5 0 0 0 0 1.5811 -2.6572 9.9578 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 43 1 0 0 0 3 44 1 0 0 0 3 45 1 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 17 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 12 2 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 61 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 33 58 1 0 0 0 34 35 2 0 0 0 34 38 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 38 39 2 0 0 0 38 62 1 0 0 0 M CHG 2 61 -1 62 -1 M END > ZINC04069284 > 4_S_18_6_2_5 > -52.7445 > 0.000147341 > 1 > 4_S_18_6_2_5 $$$$ ZINC04069293 3D Structure written by MMmdl. 64 69 0 0 1 0 999 V2000 -1.4870 -5.9651 0.0733 C 0 0 0 0 0 0 -0.5129 -5.0886 0.5762 C 0 0 0 0 0 0 -0.8042 -3.7234 0.7834 C 0 0 0 0 0 0 -2.1136 -3.2196 0.5097 C 0 0 0 0 0 0 -3.0965 -4.1275 0.0264 C 0 0 0 0 0 0 -2.7762 -5.4827 -0.2024 C 0 0 0 0 0 0 -4.8027 -3.6441 -0.3044 S 0 0 0 0 0 0 -5.5588 -4.8221 -0.7640 O 0 0 0 0 0 0 -5.3401 -2.8350 0.7997 O 0 0 0 0 0 0 -4.6712 -2.6098 -1.6677 N 0 0 0 0 0 0 -4.1951 -2.9636 -2.8754 C 0 0 0 0 0 0 -4.8794 -3.9289 -3.6430 C 0 0 0 0 0 0 -4.3837 -4.3248 -4.9002 C 0 0 0 0 0 0 -3.1983 -3.7583 -5.4154 C 0 0 0 0 0 0 -2.5224 -2.7807 -4.6513 C 0 0 0 0 0 0 -3.0109 -2.3815 -3.3897 C 0 0 0 0 0 0 -2.3127 -1.4401 -2.6831 O 0 0 0 0 0 0 -2.6677 -4.1942 -6.7555 C 0 0 0 0 0 0 -1.6076 -3.6872 -7.1859 O 0 0 0 0 0 0 -2.4358 -1.7566 0.6867 C 0 0 0 0 0 0 -3.0059 -1.1430 -0.2472 O 0 0 0 0 0 0 0.1914 -2.9329 1.2454 N 0 0 0 0 0 0 1.2374 -2.3329 0.4164 C 0 0 0 0 0 0 2.3514 -1.8029 1.3476 C 0 0 0 0 0 0 3.4637 -1.1240 0.5227 C 0 0 1 0 0 0 4.2375 -0.7573 1.1970 H 0 0 0 0 0 0 4.0790 -2.1386 -0.4620 C 0 0 0 0 0 0 2.9749 -2.6533 -1.4071 C 0 0 1 0 0 0 3.3999 -3.3747 -2.1054 H 0 0 0 0 0 0 1.8688 -3.3412 -0.5799 C 0 0 0 0 0 0 2.3746 -1.4728 -2.2025 C 0 0 0 0 0 0 1.7604 -0.4344 -1.2304 C 0 0 0 0 0 0 2.8695 0.0619 -0.2635 C 0 0 0 0 0 0 0.6654 -1.1424 -0.3928 C 0 0 0 0 0 0 1.2084 0.6976 -1.9821 N 0 0 0 0 0 0 -0.0522 1.1103 -2.1806 C 0 0 0 0 0 0 -0.1448 2.2044 -2.9321 N 0 0 0 0 0 0 1.1717 2.3941 -3.2242 C 0 0 0 0 0 0 2.0271 1.5359 -2.6727 N 0 0 0 0 0 0 -1.2465 -7.0026 -0.1009 H 0 0 0 0 0 0 0.4750 -5.4646 0.7949 H 0 0 0 0 0 0 -3.5284 -6.1546 -0.5879 H 0 0 0 0 0 0 -4.1705 -1.8004 -1.2778 H 0 0 0 0 0 0 -5.7883 -4.3750 -3.2693 H 0 0 0 0 0 0 -4.9066 -5.0694 -5.4825 H 0 0 0 0 0 0 -1.6166 -2.3431 -5.0448 H 0 0 0 0 0 0 -2.6118 -1.2955 -1.7683 H 0 0 0 0 0 0 -0.3212 -2.1564 1.6898 H 0 0 0 0 0 0 1.9352 -1.0923 2.0636 H 0 0 0 0 0 0 2.7681 -2.6206 1.9368 H 0 0 0 0 0 0 4.5283 -2.9702 0.0821 H 0 0 0 0 0 0 4.8810 -1.6730 -1.0361 H 0 0 0 0 0 0 2.2838 -4.1958 -0.0455 H 0 0 0 0 0 0 1.1108 -3.7344 -1.2594 H 0 0 0 0 0 0 3.1445 -1.0081 -2.8195 H 0 0 0 0 0 0 1.6101 -1.8343 -2.8931 H 0 0 0 0 0 0 3.6633 0.5660 -0.8159 H 0 0 0 0 0 0 2.4585 0.8021 0.4242 H 0 0 0 0 0 0 -0.1216 -1.5034 -1.0560 H 0 0 0 0 0 0 0.1966 -0.4237 0.2816 H 0 0 0 0 0 0 -0.9168 0.6177 -1.7543 H 0 0 0 0 0 0 1.5143 3.2042 -3.8512 H 0 0 0 0 0 0 -3.3035 -5.0593 -7.4014 O 0 5 0 0 0 0 -1.9789 -1.1626 1.6891 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 22 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 42 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 43 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 63 1 0 0 0 20 21 2 0 0 0 20 64 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 30 1 0 0 0 23 34 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 35 39 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 37 38 1 0 0 0 38 39 2 0 0 0 38 62 1 0 0 0 M CHG 2 63 -1 64 -1 M END > ZINC04069293 > 25_R_33_24_27_26 > 28_S_31_30_27_29 > 3.04487 > 0.000128493 > 1 > 25_R_33_24_27_26 > 28_S_31_30_27_29 $$$$ ZINC04069295 3D Structure written by MMmdl. 69 74 0 0 1 0 999 V2000 -4.7023 0.1164 2.5448 C 0 0 0 0 0 0 -3.4114 0.8609 2.6474 C 0 0 0 0 0 0 -2.8708 1.1393 3.8271 N 0 0 0 0 0 0 -1.7652 1.8543 3.4475 C 0 0 0 0 0 0 -1.6464 2.0210 2.1299 N 0 0 0 0 0 0 -2.6935 1.3312 1.6055 N 0 0 0 0 0 0 -2.9155 1.3355 0.1402 C 0 0 0 0 0 0 -3.9652 2.4186 -0.2150 C 0 0 0 0 0 0 -4.2082 2.4496 -1.7382 C 0 0 2 0 0 0 -4.9539 3.2097 -1.9717 H 0 0 0 0 0 0 -4.7186 1.0751 -2.2174 C 0 0 0 0 0 0 -3.6562 0.0041 -1.9001 C 0 0 2 0 0 0 -4.0076 -0.9688 -2.2479 H 0 0 0 0 0 0 -3.4042 -0.0474 -0.3819 C 0 0 0 0 0 0 -2.3447 0.3385 -2.6246 C 0 0 0 0 0 0 -1.8157 1.7201 -2.1677 C 0 0 0 0 0 0 -2.8950 2.7906 -2.4714 C 0 0 0 0 0 0 -1.6000 1.6760 -0.6354 C 0 0 0 0 0 0 -0.5402 2.0284 -2.8181 N 0 0 0 0 0 0 -0.3642 2.0175 -4.1589 C 0 0 0 0 0 0 -0.7957 3.1465 -4.8865 C 0 0 0 0 0 0 -0.7300 3.1682 -6.2873 C 0 0 0 0 0 0 -0.2206 2.0541 -6.9717 C 0 0 0 0 0 0 0.2484 0.9275 -6.2616 C 0 0 0 0 0 0 0.1998 0.8918 -4.8386 C 0 0 0 0 0 0 0.6950 -0.3102 -4.0656 C 0 0 0 0 0 0 0.3983 -1.4659 -4.4494 O 0 0 0 0 0 0 0.8830 -0.4264 -7.2705 S 0 0 0 0 0 0 0.7408 -0.0789 -8.6954 O 0 0 0 0 0 0 2.1912 -0.8796 -6.7747 O 0 0 0 0 0 0 -0.2376 -1.6989 -6.9863 N 0 0 0 0 0 0 -1.5722 -1.6371 -7.1577 C 0 0 0 0 0 0 -2.1163 -1.2863 -8.4118 C 0 0 0 0 0 0 -3.5116 -1.2058 -8.5889 C 0 0 0 0 0 0 -4.3894 -1.4835 -7.5193 C 0 0 0 0 0 0 -3.8438 -1.8528 -6.2703 C 0 0 0 0 0 0 -2.4485 -1.9305 -6.0834 C 0 0 0 0 0 0 -1.9744 -2.2912 -4.8514 O 0 0 0 0 0 0 -5.8799 -1.3882 -7.7108 C 0 0 0 0 0 0 -6.6357 -1.6305 -6.7427 O 0 0 0 0 0 0 -0.8037 2.4230 4.4244 N 0 3 0 0 0 0 0.1279 3.1067 4.0066 O 0 0 0 0 0 0 -0.9879 2.1976 5.6196 O 0 5 0 0 0 0 -4.5179 -0.9136 2.2404 H 0 0 0 0 0 0 -5.1995 0.0951 3.5146 H 0 0 0 0 0 0 -5.3758 0.5964 1.8368 H 0 0 0 0 0 0 -4.9066 2.2323 0.2996 H 0 0 0 0 0 0 -3.6195 3.3961 0.1244 H 0 0 0 0 0 0 -4.9159 1.0948 -3.2913 H 0 0 0 0 0 0 -5.6664 0.8264 -1.7393 H 0 0 0 0 0 0 -4.3371 -0.3600 0.0737 H 0 0 0 0 0 0 -2.6687 -0.8203 -0.1526 H 0 0 0 0 0 0 -2.5136 0.3199 -3.7028 H 0 0 0 0 0 0 -1.6107 -0.4428 -2.4205 H 0 0 0 0 0 0 -2.5419 3.7795 -2.1779 H 0 0 0 0 0 0 -3.0996 2.8348 -3.5412 H 0 0 0 0 0 0 -0.8296 0.9412 -0.3941 H 0 0 0 0 0 0 -1.2054 2.6426 -0.3190 H 0 0 0 0 0 0 0.1598 1.3483 -2.4820 H 0 0 0 0 0 0 -1.2010 3.9987 -4.3625 H 0 0 0 0 0 0 -1.0850 4.0277 -6.8347 H 0 0 0 0 0 0 -0.1882 2.0615 -8.0506 H 0 0 0 0 0 0 -0.0111 -1.9615 -6.0184 H 0 0 0 0 0 0 -1.4692 -1.0774 -9.2492 H 0 0 0 0 0 0 -3.9244 -0.9306 -9.5485 H 0 0 0 0 0 0 -4.5121 -2.0706 -5.4503 H 0 0 0 0 0 0 -1.0598 -2.0127 -4.6610 H 0 0 0 0 0 0 1.2751 -0.1151 -2.9738 O 0 5 0 0 0 0 -6.3222 -1.0655 -8.8376 O 0 5 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 47 1 0 0 0 8 48 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 51 1 0 0 0 14 52 1 0 0 0 15 16 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 17 55 1 0 0 0 17 56 1 0 0 0 18 57 1 0 0 0 18 58 1 0 0 0 19 20 1 0 0 0 19 59 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 60 1 0 0 0 22 23 1 0 0 0 22 61 1 0 0 0 23 24 2 0 0 0 23 62 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 68 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 63 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 34 65 1 0 0 0 35 36 2 0 0 0 35 39 1 0 0 0 36 37 1 0 0 0 36 66 1 0 0 0 37 38 1 0 0 0 38 67 1 0 0 0 39 40 2 0 0 0 39 69 1 0 0 0 41 42 2 0 0 0 41 43 1 0 0 0 M CHG 4 41 1 43 -1 68 -1 69 -1 M END > ZINC04069295 > 9_R_8_17_11_10 > 12_S_14_15_11_13 > 40.9064 > 9.54205e-05 > 1 > 9_R_8_17_11_10 > 12_S_14_15_11_13 $$$$ ZINC04069297 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.4116 2.2342 -0.4557 C 0 0 0 0 0 0 0.9706 1.7758 0.9054 C 0 0 0 0 0 0 1.2073 0.2542 0.9953 C 0 0 0 0 0 0 2.6438 0.0264 0.5067 C 0 0 1 0 0 0 3.2530 1.3895 0.8788 C 0 0 0 0 0 0 4.4559 1.5813 1.0582 O 0 0 0 0 0 0 2.2807 2.2918 1.0645 O 0 0 0 0 0 0 3.3235 -1.1432 1.2455 C 0 0 0 0 0 0 2.5877 -0.2388 -0.9284 N 0 0 0 0 0 0 3.4463 -0.1083 -1.9639 C 0 0 0 0 0 0 4.8379 -0.0365 -1.7320 C 0 0 0 0 0 0 5.7395 0.0782 -2.8011 C 0 0 0 0 0 0 5.2575 0.0756 -4.1191 C 0 0 0 0 0 0 3.8724 -0.0097 -4.3748 C 0 0 0 0 0 0 2.9362 -0.0466 -3.3018 C 0 0 0 0 0 0 1.4451 0.0327 -3.5705 C 0 0 0 0 0 0 1.0214 0.7985 -4.4672 O 0 0 0 0 0 0 3.4008 -0.1899 -6.1104 S 0 0 0 0 0 0 4.6176 -0.1960 -6.9413 O 0 0 0 0 0 0 2.4322 -1.2865 -6.2615 O 0 0 0 0 0 0 2.5699 1.2585 -6.5046 N 0 0 0 0 0 0 3.0822 2.5006 -6.5569 C 0 0 0 0 0 0 4.1215 2.8008 -7.4623 C 0 0 0 0 0 0 4.6412 4.1071 -7.5457 C 0 0 0 0 0 0 4.1261 5.1384 -6.7316 C 0 0 0 0 0 0 3.0839 4.8350 -5.8267 C 0 0 0 0 0 0 2.5603 3.5280 -5.7340 C 0 0 0 0 0 0 1.5476 3.2856 -4.8440 O 0 0 0 0 0 0 4.6768 6.5363 -6.8363 C 0 0 0 0 0 0 4.1943 7.4383 -6.1151 O 0 0 0 0 0 0 0.0927 2.2929 2.0569 C 0 0 0 0 0 0 -0.5590 1.7832 -0.6629 H 0 0 0 0 0 0 0.2930 3.3169 -0.4943 H 0 0 0 0 0 0 1.0695 1.9631 -1.2818 H 0 0 0 0 0 0 1.1213 -0.0728 2.0323 H 0 0 0 0 0 0 0.4639 -0.3112 0.4300 H 0 0 0 0 0 0 2.7547 -2.0643 1.1196 H 0 0 0 0 0 0 4.3297 -1.3270 0.8720 H 0 0 0 0 0 0 3.4069 -0.9447 2.3143 H 0 0 0 0 0 0 1.6408 -0.3546 -1.3296 H 0 0 0 0 0 0 5.2338 -0.0591 -0.7298 H 0 0 0 0 0 0 6.7995 0.1469 -2.6104 H 0 0 0 0 0 0 5.9542 0.1246 -4.9424 H 0 0 0 0 0 0 1.7494 1.2088 -5.8828 H 0 0 0 0 0 0 4.5198 2.0335 -8.1078 H 0 0 0 0 0 0 5.4353 4.3343 -8.2418 H 0 0 0 0 0 0 2.6873 5.6223 -5.2026 H 0 0 0 0 0 0 1.3132 2.3523 -4.7043 H 0 0 0 0 0 0 0.5111 2.0285 3.0281 H 0 0 0 0 0 0 0.0064 3.3792 2.0221 H 0 0 0 0 0 0 -0.9132 1.8768 1.9981 H 0 0 0 0 0 0 0.6517 -0.5512 -2.7948 O 0 5 0 0 0 0 5.6035 6.7582 -7.6500 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 52 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC04069297 > 4_R_9_5_3_8 > -11.8461 > 5.23974e-05 > 1 > 4_R_9_5_3_8 $$$$ ZINC04069303 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 4.1524 1.3676 0.1084 C 0 0 0 0 0 0 2.6767 1.5227 -0.2942 C 0 0 2 0 0 0 1.9320 2.7702 0.2484 C 0 0 0 0 0 0 0.4304 2.4559 0.0066 C 0 0 0 0 0 0 0.4394 1.0103 -0.4886 C 0 0 2 0 0 0 -0.4921 0.4561 -0.3352 H 0 0 0 0 0 0 1.7238 0.3509 0.0195 C 0 0 1 0 0 0 1.4916 -0.6463 -1.1392 C 0 0 0 0 0 0 1.1864 0.6852 -1.8141 C 0 0 2 0 0 0 2.4383 1.4911 -1.8011 C 0 0 0 0 0 0 3.1581 2.0193 -2.6495 O 0 0 0 0 0 0 0.3484 0.6519 -3.0040 N 0 0 0 0 0 0 0.4633 -0.1449 -4.0894 C 0 0 0 0 0 0 1.7487 -0.4870 -4.5668 C 0 0 0 0 0 0 1.9030 -1.3347 -5.6745 C 0 0 0 0 0 0 0.7683 -1.8891 -6.2866 C 0 0 0 0 0 0 -0.5243 -1.5752 -5.8156 C 0 0 0 0 0 0 -0.7034 -0.6521 -4.7460 C 0 0 0 0 0 0 -2.0890 -0.2070 -4.3312 C 0 0 0 0 0 0 -2.9493 0.0250 -5.2127 O 0 0 0 0 0 0 -1.8824 -2.5114 -6.5547 S 0 0 0 0 0 0 -1.3357 -3.4299 -7.5688 O 0 0 0 0 0 0 -2.7552 -3.0545 -5.5027 O 0 0 0 0 0 0 -2.8105 -1.3553 -7.4175 N 0 0 0 0 0 0 -2.4307 -0.6569 -8.5019 C 0 0 0 0 0 0 -2.0759 -1.3296 -9.6901 C 0 0 0 0 0 0 -1.7020 -0.6039 -10.8375 C 0 0 0 0 0 0 -1.6844 0.8071 -10.8209 C 0 0 0 0 0 0 -2.0452 1.4783 -9.6306 C 0 0 0 0 0 0 -2.4169 0.7584 -8.4752 C 0 0 0 0 0 0 -2.7614 1.4545 -7.3469 O 0 0 0 0 0 0 -1.2933 1.5766 -12.0551 C 0 0 0 0 0 0 -1.2964 2.8277 -12.0216 O 0 0 0 0 0 0 1.7904 -0.1725 1.4540 C 0 0 0 0 0 0 4.5846 0.4683 -0.3313 H 0 0 0 0 0 0 4.7379 2.2193 -0.2392 H 0 0 0 0 0 0 4.2654 1.3033 1.1898 H 0 0 0 0 0 0 2.2410 3.6863 -0.2581 H 0 0 0 0 0 0 2.1262 2.9003 1.3127 H 0 0 0 0 0 0 -0.0033 3.1184 -0.7443 H 0 0 0 0 0 0 -0.1511 2.5630 0.9222 H 0 0 0 0 0 0 2.3845 -1.1548 -1.5063 H 0 0 0 0 0 0 0.6468 -1.3324 -1.0293 H 0 0 0 0 0 0 -0.6612 0.7123 -2.7916 H 0 0 0 0 0 0 2.6330 -0.0835 -4.0998 H 0 0 0 0 0 0 2.8895 -1.5743 -6.0405 H 0 0 0 0 0 0 0.8878 -2.5743 -7.1124 H 0 0 0 0 0 0 -3.1427 -0.7384 -6.6617 H 0 0 0 0 0 0 -2.0974 -2.4074 -9.7331 H 0 0 0 0 0 0 -1.4316 -1.1220 -11.7460 H 0 0 0 0 0 0 -2.0342 2.5582 -9.6150 H 0 0 0 0 0 0 -2.8615 0.9344 -6.5316 H 0 0 0 0 0 0 1.0193 -0.9227 1.6313 H 0 0 0 0 0 0 2.7519 -0.6409 1.6631 H 0 0 0 0 0 0 1.6403 0.6235 2.1829 H 0 0 0 0 0 0 -2.3071 0.0418 -3.1226 O 0 5 0 0 0 0 -0.9776 0.9389 -13.0866 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 56 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC04069303 > 2_S_10_7_3_1 > 5_R_9_7_4_6 > 7_R_2_5_8_34 > 9_R_12_10_5_8 > 42.8778 > 9.82709e-05 > 1 > 2_S_10_7_3_1 > 5_R_9_7_4_6 > 7_R_2_5_8_34 > 9_R_12_10_5_8 $$$$ ZINC04069321 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -1.0216 0.4218 0.2935 C 0 0 0 0 0 0 -0.0880 -0.4884 0.8131 C 0 0 0 0 0 0 1.2601 -0.1123 0.9925 C 0 0 0 0 0 0 1.7008 1.1983 0.6346 C 0 0 0 0 0 0 0.7321 2.1200 0.1464 C 0 0 0 0 0 0 -0.6115 1.7248 -0.0322 C 0 0 0 0 0 0 1.1121 3.8406 -0.2437 S 0 0 0 0 0 0 -0.1211 4.5223 -0.6741 O 0 0 0 0 0 0 1.9300 4.4451 0.8184 O 0 0 0 0 0 0 2.1006 3.7359 -1.6421 N 0 0 0 0 0 0 1.7305 3.2212 -2.8282 C 0 0 0 0 0 0 0.7152 3.8508 -3.5779 C 0 0 0 0 0 0 0.3067 3.3189 -4.8162 C 0 0 0 0 0 0 0.9101 2.1511 -5.3297 C 0 0 0 0 0 0 1.9345 1.5286 -4.5819 C 0 0 0 0 0 0 2.3476 2.0531 -3.3393 C 0 0 0 0 0 0 3.3374 1.4034 -2.6516 O 0 0 0 0 0 0 0.4651 1.5827 -6.6511 C 0 0 0 0 0 0 1.0111 0.5422 -7.0818 O 0 0 0 0 0 0 3.1643 1.5666 0.7094 C 0 0 0 0 0 0 3.6847 2.1971 -0.2404 O 0 0 0 0 0 0 2.1117 -1.0380 1.4751 N 0 0 0 0 0 0 2.4072 -2.2751 0.7609 C 0 0 1 0 0 0 1.4732 -2.7852 0.5283 H 0 0 0 0 0 0 3.2004 -2.0324 -0.5552 C 0 0 0 0 0 0 4.3795 -2.9680 -0.4748 C 0 0 0 0 0 0 5.3665 -3.1709 -1.4553 C 0 0 0 0 0 0 6.4134 -4.0786 -1.1806 C 0 0 0 0 0 0 6.4464 -4.7854 0.0601 C 0 0 0 0 0 0 5.4509 -4.5554 1.0345 C 0 0 0 0 0 0 4.4244 -3.6417 0.7397 C 0 0 0 0 0 0 3.2877 -3.2470 1.5757 C 0 0 0 0 0 0 3.0470 -3.6705 2.7077 O 0 0 0 0 0 0 7.4448 -5.6927 0.3387 O 0 0 0 0 0 0 8.1993 -6.1029 -0.7953 C 0 0 0 0 0 0 8.5757 -4.8742 -1.6364 C 0 0 0 0 0 0 7.3903 -4.2679 -2.1319 O 0 0 0 0 0 0 -2.0492 0.1247 0.1498 H 0 0 0 0 0 0 -0.4097 -1.4851 1.0759 H 0 0 0 0 0 0 -1.3305 2.4292 -0.4231 H 0 0 0 0 0 0 2.9425 3.2748 -1.2686 H 0 0 0 0 0 0 0.2419 4.7462 -3.2050 H 0 0 0 0 0 0 -0.4747 3.8007 -5.3857 H 0 0 0 0 0 0 2.3992 0.6359 -4.9739 H 0 0 0 0 0 0 3.5212 1.7276 -1.7530 H 0 0 0 0 0 0 2.9748 -0.5351 1.7435 H 0 0 0 0 0 0 2.5941 -2.2447 -1.4361 H 0 0 0 0 0 0 3.5694 -1.0089 -0.6425 H 0 0 0 0 0 0 5.3336 -2.6286 -2.3897 H 0 0 0 0 0 0 5.4683 -5.0699 1.9836 H 0 0 0 0 0 0 9.0965 -6.6181 -0.4529 H 0 0 0 0 0 0 7.6217 -6.8149 -1.3864 H 0 0 0 0 0 0 9.1427 -4.1541 -1.0445 H 0 0 0 0 0 0 9.2012 -5.1658 -2.4800 H 0 0 0 0 0 0 -0.4448 2.1688 -7.2820 O 0 5 0 0 0 0 3.8535 1.0876 1.6380 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 22 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 40 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 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 55 1 0 0 0 20 21 2 0 0 0 20 56 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 37 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 51 1 0 0 0 35 52 1 0 0 0 36 37 1 0 0 0 36 53 1 0 0 0 36 54 1 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC04069321 > 23_S_22_32_25_24 > 1.95171 > 0.000127619 > 1 > 23_S_22_32_25_24 $$$$ ZINC04069328 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 -1.3263 5.2311 -1.2466 C 0 0 0 0 0 0 -1.3834 4.2512 -0.0652 C 0 0 0 0 0 0 -2.8140 3.7253 0.1485 C 0 0 0 0 0 0 -0.1339 2.8799 -0.2940 P 0 0 0 0 0 0 1.1551 3.3445 -0.8905 O 0 0 0 0 0 0 -0.9729 1.6141 -1.3298 C 0 0 0 0 0 0 -1.8417 0.6130 -0.8145 C 0 0 0 0 0 0 -2.2421 -0.0660 -1.9284 C 0 0 0 0 0 0 -1.6622 0.4620 -3.0382 O 0 0 0 0 0 0 -0.8525 1.5360 -2.6499 N 0 0 0 0 0 0 -3.1718 -1.2176 -2.1413 C 0 0 0 0 0 0 -4.1787 -1.3469 -1.0987 N 0 0 0 0 0 0 -4.9780 -0.3910 -0.5796 C 0 0 0 0 0 0 -5.4575 0.6266 -1.4343 C 0 0 0 0 0 0 -6.3001 1.6360 -0.9449 C 0 0 0 0 0 0 -6.7046 1.6088 0.3987 C 0 0 0 0 0 0 -6.2450 0.5944 1.2659 C 0 0 0 0 0 0 -5.3270 -0.3936 0.8080 C 0 0 0 0 0 0 -4.6901 -1.3728 1.7729 C 0 0 0 0 0 0 -4.3459 -0.9772 2.9113 O 0 0 0 0 0 0 -6.9511 0.5984 2.9278 S 0 0 0 0 0 0 -7.9364 1.6889 3.0304 O 0 0 0 0 0 0 -7.3495 -0.7611 3.3223 O 0 0 0 0 0 0 -5.6441 1.0491 3.9431 N 0 0 0 0 0 0 -4.9461 2.1968 3.8833 C 0 0 0 0 0 0 -5.6014 3.4382 4.0305 C 0 0 0 0 0 0 -4.8775 4.6432 3.9445 C 0 0 0 0 0 0 -3.4831 4.6262 3.7323 C 0 0 0 0 0 0 -2.8253 3.3825 3.6291 C 0 0 0 0 0 0 -3.5450 2.1732 3.6820 C 0 0 0 0 0 0 -2.8595 1.0002 3.5144 O 0 0 0 0 0 0 -2.7130 5.9114 3.6018 C 0 0 0 0 0 0 -1.4907 5.8579 3.3388 O 0 0 0 0 0 0 0.1131 2.1214 1.3927 C 0 0 0 0 0 0 0.9385 0.8265 1.3000 C 0 0 0 0 0 0 0.8133 3.1159 2.3352 C 0 0 0 0 0 0 -1.5887 4.7375 -2.1824 H 0 0 0 0 0 0 -2.0080 6.0677 -1.0936 H 0 0 0 0 0 0 -0.3207 5.6384 -1.3564 H 0 0 0 0 0 0 -1.0927 4.7935 0.8341 H 0 0 0 0 0 0 -3.4754 4.5282 0.4761 H 0 0 0 0 0 0 -3.2306 3.2973 -0.7631 H 0 0 0 0 0 0 -2.8430 2.9532 0.9158 H 0 0 0 0 0 0 -2.1445 0.4281 0.2067 H 0 0 0 0 0 0 -3.6674 -1.1222 -3.1073 H 0 0 0 0 0 0 -2.5959 -2.1424 -2.1769 H 0 0 0 0 0 0 -3.9814 -2.0402 -0.3572 H 0 0 0 0 0 0 -5.1767 0.6428 -2.4765 H 0 0 0 0 0 0 -6.6521 2.4165 -1.6022 H 0 0 0 0 0 0 -7.3799 2.3662 0.7680 H 0 0 0 0 0 0 -5.0259 0.2307 3.8633 H 0 0 0 0 0 0 -6.6657 3.4773 4.2034 H 0 0 0 0 0 0 -5.3837 5.5932 4.0368 H 0 0 0 0 0 0 -1.7574 3.3689 3.4821 H 0 0 0 0 0 0 -3.4038 0.2135 3.3257 H 0 0 0 0 0 0 -0.8725 1.8856 1.7928 H 0 0 0 0 0 0 1.0869 0.3874 2.2865 H 0 0 0 0 0 0 0.4424 0.0774 0.6842 H 0 0 0 0 0 0 1.9183 1.0201 0.8624 H 0 0 0 0 0 0 0.2399 4.0348 2.4538 H 0 0 0 0 0 0 0.9421 2.6926 3.3309 H 0 0 0 0 0 0 1.7950 3.3958 1.9528 H 0 0 0 0 0 0 -4.3794 -2.5149 1.3640 O 0 5 0 0 0 0 -3.3232 6.9955 3.7417 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 4 34 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 63 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 64 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 56 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 36 61 1 0 0 0 36 62 1 0 0 0 M CHG 2 63 -1 64 -1 M END > ZINC04069328 > -14.6141 > 0.000116956 > 1 $$$$ ZINC04069333 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -6.4660 1.9939 -1.8894 C 0 0 0 0 0 0 -5.0753 2.3969 -1.4004 C 0 0 0 0 0 0 -4.2572 2.6756 -2.5226 O 0 0 0 0 0 0 -2.9958 3.1079 -2.3438 C 0 0 0 0 0 0 -2.4653 3.2825 -1.2450 O 0 0 0 0 0 0 -2.3104 3.3748 -3.6161 C 0 0 0 0 0 0 -1.0785 3.8862 -3.9500 C 0 0 0 0 0 0 -1.0082 3.9301 -5.3897 C 0 0 0 0 0 0 -2.2051 3.4628 -5.8894 C 0 0 0 0 0 0 -2.9560 3.1022 -4.7975 N 0 0 0 0 0 0 -3.8971 2.7271 -4.8781 H 0 0 0 0 0 0 -2.7968 3.3038 -7.2627 C 0 0 0 0 0 0 -4.1952 2.9033 -7.2542 N 0 0 0 0 0 0 -5.3177 3.6103 -6.9917 C 0 0 0 0 0 0 -5.2079 4.8778 -6.3752 C 0 0 0 0 0 0 -6.3509 5.6353 -6.0796 C 0 0 0 0 0 0 -7.6167 5.1490 -6.4400 C 0 0 0 0 0 0 -7.7488 3.8981 -7.0800 C 0 0 0 0 0 0 -6.6062 3.0844 -7.3290 C 0 0 0 0 0 0 -6.7551 1.6946 -7.9124 C 0 0 0 0 0 0 -7.6872 0.9558 -7.5175 O 0 0 0 0 0 0 -9.4148 3.4714 -7.6338 S 0 0 0 0 0 0 -10.3372 4.5605 -7.2682 O 0 0 0 0 0 0 -9.3861 3.0035 -9.0277 O 0 0 0 0 0 0 -9.8670 2.1269 -6.6673 N 0 0 0 0 0 0 -9.9881 2.0949 -5.3279 C 0 0 0 0 0 0 -10.8562 2.9882 -4.6640 C 0 0 0 0 0 0 -10.9828 2.9524 -3.2615 C 0 0 0 0 0 0 -10.2580 2.0119 -2.4994 C 0 0 0 0 0 0 -9.4136 1.0998 -3.1694 C 0 0 0 0 0 0 -9.2639 1.1431 -4.5703 C 0 0 0 0 0 0 -8.4082 0.2553 -5.1653 O 0 0 0 0 0 0 -10.3795 1.9888 -0.9992 C 0 0 0 0 0 0 -9.6901 1.1737 -0.3455 O 0 0 0 0 0 0 0.0975 4.4350 -6.2535 C 0 0 0 0 0 0 0.9649 5.2019 -5.8352 O 0 0 0 0 0 0 0.1939 3.9397 -7.6912 C 0 0 0 0 0 0 -0.0023 4.3289 -2.9858 C 0 0 0 0 0 0 -6.9365 2.7945 -2.4606 H 0 0 0 0 0 0 -6.4233 1.1115 -2.5284 H 0 0 0 0 0 0 -7.1241 1.7618 -1.0509 H 0 0 0 0 0 0 -4.6345 1.5920 -0.8109 H 0 0 0 0 0 0 -5.1444 3.2769 -0.7595 H 0 0 0 0 0 0 -2.7104 4.2358 -7.8220 H 0 0 0 0 0 0 -2.2463 2.5456 -7.8198 H 0 0 0 0 0 0 -4.4484 2.0856 -7.8354 H 0 0 0 0 0 0 -4.2426 5.2764 -6.1013 H 0 0 0 0 0 0 -6.2559 6.5930 -5.5909 H 0 0 0 0 0 0 -8.4938 5.7459 -6.2396 H 0 0 0 0 0 0 -9.2192 1.3989 -6.9980 H 0 0 0 0 0 0 -11.4346 3.7067 -5.2232 H 0 0 0 0 0 0 -11.6389 3.6453 -2.7550 H 0 0 0 0 0 0 -8.8645 0.3725 -2.5901 H 0 0 0 0 0 0 -8.1271 0.4779 -6.0709 H 0 0 0 0 0 0 -0.5088 4.4765 -8.3265 H 0 0 0 0 0 0 1.1997 4.1065 -8.0746 H 0 0 0 0 0 0 -0.0165 2.8719 -7.7387 H 0 0 0 0 0 0 -0.0555 3.7730 -2.0505 H 0 0 0 0 0 0 0.9896 4.1663 -3.4060 H 0 0 0 0 0 0 -0.1138 5.3899 -2.7641 H 0 0 0 0 0 0 -5.8669 1.2669 -8.6860 O 0 5 0 0 0 0 -11.1594 2.7978 -0.4461 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 42 1 0 0 0 2 43 1 0 0 0 3 4 1 0 0 0 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 38 1 0 0 0 8 9 2 0 0 0 8 35 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 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 61 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 62 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 55 1 0 0 0 37 56 1 0 0 0 37 57 1 0 0 0 38 58 1 0 0 0 38 59 1 0 0 0 38 60 1 0 0 0 M CHG 2 61 -1 62 -1 M END > ZINC04069333 > -35.6641 > 8.27432e-05 > 1 $$$$ ZINC04069345 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 1.6666 2.5489 -1.0332 C 0 0 0 0 0 0 0.3583 2.0418 -1.1051 C 0 0 0 0 0 0 0.1392 0.6527 -1.0436 C 0 0 0 0 0 0 1.2195 -0.2554 -0.9083 C 0 0 0 0 0 0 2.5347 0.2700 -0.8331 C 0 0 0 0 0 0 2.7503 1.6635 -0.8984 C 0 0 0 0 0 0 3.7434 -0.6370 -0.6806 C 0 0 0 0 0 0 3.4195 -2.0409 -0.1024 C 0 0 0 0 0 0 4.6904 -2.9388 -0.2625 C 0 0 0 0 0 0 5.8823 -2.5059 0.6108 C 0 0 0 0 0 0 5.4848 -2.4574 2.0908 C 0 0 0 0 0 0 4.2877 -1.5248 2.3093 C 0 0 0 0 0 0 3.0943 -1.9373 1.4273 C 0 0 0 0 0 0 2.2051 -2.6552 -0.9068 C 0 0 1 0 0 0 0.9669 -1.7248 -0.8477 C 0 0 0 0 0 0 -0.2107 -2.1875 -0.7501 N 0 0 0 0 0 0 2.5845 -2.7555 -2.3351 C 0 0 0 0 0 0 2.8891 -2.8266 -3.4545 N 0 0 0 0 0 0 1.9429 -4.0001 -0.3773 N 0 0 0 0 0 0 1.2263 -5.0774 -0.7711 C 0 0 0 0 0 0 0.4876 -5.0467 -1.9761 C 0 0 0 0 0 0 -0.2440 -6.1659 -2.4014 C 0 0 0 0 0 0 -0.2118 -7.3457 -1.6427 C 0 0 0 0 0 0 0.5294 -7.4051 -0.4438 C 0 0 0 0 0 0 1.2226 -6.2586 0.0397 C 0 0 0 0 0 0 1.9045 -6.2794 1.3928 C 0 0 0 0 0 0 1.3408 -6.8439 2.3590 O 0 0 0 0 0 0 0.6244 -9.0286 0.3443 S 0 0 0 0 0 0 -0.1452 -9.9978 -0.4553 O 0 0 0 0 0 0 2.0179 -9.3442 0.6937 O 0 0 0 0 0 0 -0.2288 -8.8564 1.8234 N 0 0 0 0 0 0 -1.5393 -8.5964 1.9788 C 0 0 0 0 0 0 -2.5068 -9.4796 1.4548 C 0 0 0 0 0 0 -3.8800 -9.2250 1.6367 C 0 0 0 0 0 0 -4.3113 -8.0881 2.3530 C 0 0 0 0 0 0 -3.3401 -7.2085 2.8818 C 0 0 0 0 0 0 -1.9625 -7.4537 2.7000 C 0 0 0 0 0 0 -1.0606 -6.5730 3.2356 O 0 0 0 0 0 0 -5.7813 -7.8270 2.5519 C 0 0 0 0 0 0 -6.1404 -6.8176 3.1991 O 0 0 0 0 0 0 1.8389 3.6141 -1.0797 H 0 0 0 0 0 0 -0.4801 2.7150 -1.2075 H 0 0 0 0 0 0 -0.8768 0.2915 -1.1061 H 0 0 0 0 0 0 3.7542 2.0587 -0.8420 H 0 0 0 0 0 0 4.4906 -0.1250 -0.0774 H 0 0 0 0 0 0 4.1913 -0.7359 -1.6702 H 0 0 0 0 0 0 4.4602 -3.9709 0.0068 H 0 0 0 0 0 0 5.0068 -2.9802 -1.3049 H 0 0 0 0 0 0 6.2666 -1.5383 0.2901 H 0 0 0 0 0 0 6.6997 -3.2158 0.4802 H 0 0 0 0 0 0 6.3297 -2.1385 2.7012 H 0 0 0 0 0 0 5.2220 -3.4635 2.4266 H 0 0 0 0 0 0 4.5724 -0.4911 2.1186 H 0 0 0 0 0 0 3.9871 -1.5645 3.3571 H 0 0 0 0 0 0 2.2691 -1.2484 1.6060 H 0 0 0 0 0 0 2.7431 -2.9006 1.8006 H 0 0 0 0 0 0 -0.9239 -1.4811 -0.6852 H 0 0 0 0 0 0 2.4759 -4.2498 0.4690 H 0 0 0 0 0 0 0.4514 -4.1560 -2.5826 H 0 0 0 0 0 0 -0.8162 -6.1232 -3.3154 H 0 0 0 0 0 0 -0.7482 -8.2169 -1.9874 H 0 0 0 0 0 0 0.3551 -8.1746 2.3286 H 0 0 0 0 0 0 -2.2032 -10.3649 0.9182 H 0 0 0 0 0 0 -4.6180 -9.9036 1.2345 H 0 0 0 0 0 0 -3.6665 -6.3384 3.4322 H 0 0 0 0 0 0 -0.1402 -6.6648 2.9353 H 0 0 0 0 0 0 2.9562 -5.6159 1.5514 O 0 5 0 0 0 0 -6.6070 -8.6334 2.0640 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 51 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 53 1 0 0 0 12 54 1 0 0 0 13 55 1 0 0 0 13 56 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 57 1 0 0 0 17 18 3 0 0 0 19 20 1 0 0 0 19 58 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 23 24 2 0 0 0 23 61 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 67 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 63 1 0 0 0 34 35 1 0 0 0 34 64 1 0 0 0 35 36 2 0 0 0 35 39 1 0 0 0 36 37 1 0 0 0 36 65 1 0 0 0 37 38 1 0 0 0 38 66 1 0 0 0 39 40 2 0 0 0 39 68 1 0 0 0 M CHG 2 67 -1 68 -1 M END > ZINC04069345 > 14_R_19_17_15_8 > 16.5125 > 6.67999e-05 > 1 > 14_R_19_17_15_8 $$$$ ZINC04069351 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.3220 -0.9657 0.2647 C 0 0 0 0 0 0 1.6574 -0.6986 0.5952 C 0 0 0 0 0 0 2.1129 0.6288 0.7368 C 0 0 0 0 0 0 1.2197 1.7345 0.5683 C 0 0 0 0 0 0 -0.1268 1.4403 0.1988 C 0 0 0 0 0 0 -0.5613 0.1035 0.0556 C 0 0 0 0 0 0 -1.3753 2.6928 -0.1605 S 0 0 0 0 0 0 -2.6121 2.0329 -0.6151 O 0 0 0 0 0 0 -1.4521 3.6801 0.9266 O 0 0 0 0 0 0 -0.7571 3.5020 -1.5452 N 0 0 0 0 0 0 -0.2693 2.9250 -2.6606 C 0 0 0 0 0 0 -0.9975 1.9308 -3.3495 C 0 0 0 0 0 0 -0.4505 1.3086 -4.4909 C 0 0 0 0 0 0 0.8238 1.6808 -4.9721 C 0 0 0 0 0 0 1.5281 2.7062 -4.3067 C 0 0 0 0 0 0 0.9995 3.3150 -3.1530 C 0 0 0 0 0 0 1.7438 4.2696 -2.5172 O 0 0 0 0 0 0 1.4299 0.9860 -6.1620 C 0 0 0 0 0 0 2.6084 1.2587 -6.4881 O 0 0 0 0 0 0 1.7165 3.1586 0.7302 C 0 0 0 0 0 0 2.6324 3.3785 1.5541 O 0 0 0 0 0 0 3.4374 0.8032 0.9198 N 0 0 0 0 0 0 4.3538 0.4843 -0.1660 C 0 0 2 0 0 0 4.3030 -0.5908 -0.3446 H 0 0 0 0 0 0 5.8194 0.8538 0.1715 C 0 0 0 0 0 0 6.7508 0.6304 -0.9425 N 0 0 0 0 0 0 6.2906 0.6909 -2.1544 C 0 0 0 0 0 0 4.9558 0.8860 -2.4850 N 0 0 0 0 0 0 3.9817 1.2199 -1.4649 C 0 0 0 0 0 0 4.6545 1.2159 -3.8670 C 0 0 0 0 0 0 5.7291 0.5783 -4.7407 C 0 0 0 0 0 0 7.2077 0.4942 -3.7035 S 0 0 0 0 0 0 -0.0144 -1.9837 0.1418 H 0 0 0 0 0 0 2.3486 -1.5194 0.7170 H 0 0 0 0 0 0 -1.5810 -0.1039 -0.2309 H 0 0 0 0 0 0 -0.0255 4.0892 -1.1295 H 0 0 0 0 0 0 -1.9739 1.6293 -3.0042 H 0 0 0 0 0 0 -0.9984 0.5325 -5.0053 H 0 0 0 0 0 0 2.4951 3.0079 -4.6791 H 0 0 0 0 0 0 1.6363 4.2598 -1.5468 H 0 0 0 0 0 0 3.5448 1.7811 1.2357 H 0 0 0 0 0 0 5.8748 1.9003 0.4768 H 0 0 0 0 0 0 6.1439 0.2698 1.0327 H 0 0 0 0 0 0 2.9876 0.9353 -1.8113 H 0 0 0 0 0 0 3.9751 2.3008 -1.3133 H 0 0 0 0 0 0 3.6649 0.8557 -4.1482 H 0 0 0 0 0 0 4.6586 2.3001 -3.9831 H 0 0 0 0 0 0 5.8937 1.1382 -5.6612 H 0 0 0 0 0 0 5.4308 -0.4348 -5.0107 H 0 0 0 0 0 0 0.7459 0.1364 -6.7764 O 0 5 0 0 0 0 1.3121 4.0699 -0.0273 O 0 5 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 22 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 35 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 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC04069351 > 23_R_22_29_25_24 > -33.6884 > 0.000122111 > 1 > 23_R_22_29_25_24 $$$$ ZINC04069353 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.6136 7.5343 7.6960 C 0 0 0 0 0 0 -4.1713 7.3059 7.3077 C 0 0 0 0 0 0 -3.8454 7.6162 6.0635 N 0 0 0 0 0 0 -2.5751 7.4109 5.6973 C 0 0 0 0 0 0 -1.6180 6.9050 6.5929 C 0 0 0 0 0 0 -2.0904 6.6120 7.8879 C 0 0 0 0 0 0 -3.3728 6.8135 8.2406 N 0 0 0 0 0 0 -1.0524 5.9557 9.1064 Cl 0 0 0 0 0 0 -0.1684 6.6646 6.1771 C 0 0 0 0 0 0 0.6581 7.9610 6.0355 C 0 0 2 0 0 0 0.1541 8.6542 5.3584 H 0 0 0 0 0 0 2.0906 7.7213 5.5310 C 0 0 0 0 0 0 2.1003 7.2242 4.1654 N 0 0 0 0 0 0 2.3542 5.9478 3.8044 C 0 0 0 0 0 0 3.4867 5.3081 4.3548 C 0 0 0 0 0 0 3.7880 3.9762 4.0303 C 0 0 0 0 0 0 2.9308 3.2588 3.1810 C 0 0 0 0 0 0 1.7870 3.8759 2.6312 C 0 0 0 0 0 0 1.5055 5.2474 2.8896 C 0 0 0 0 0 0 0.3508 5.9411 2.2025 C 0 0 0 0 0 0 -0.3007 6.8020 2.8395 O 0 0 0 0 0 0 0.6735 2.7992 1.7025 S 0 0 0 0 0 0 -0.7156 3.0089 2.1380 O 0 0 0 0 0 0 1.2209 1.4315 1.6973 O 0 0 0 0 0 0 0.7772 3.3561 0.0834 N 0 0 0 0 0 0 1.8674 3.3321 -0.7035 C 0 0 0 0 0 0 2.4738 2.1025 -1.0354 C 0 0 0 0 0 0 3.6110 2.0679 -1.8652 C 0 0 0 0 0 0 4.1571 3.2608 -2.3850 C 0 0 0 0 0 0 3.5414 4.4902 -2.0591 C 0 0 0 0 0 0 2.4047 4.5339 -1.2245 C 0 0 0 0 0 0 1.8462 5.7507 -0.9361 O 0 0 0 0 0 0 5.3726 3.2166 -3.2729 C 0 0 0 0 0 0 5.8362 4.2869 -3.7264 O 0 0 0 0 0 0 0.7670 8.8550 7.8136 Br 0 0 0 0 0 0 -2.3045 7.7632 4.4420 N 0 0 0 0 0 0 -5.7566 7.4227 8.7707 H 0 0 0 0 0 0 -5.9244 8.5389 7.4099 H 0 0 0 0 0 0 -6.2524 6.8153 7.1843 H 0 0 0 0 0 0 -0.1928 6.1237 5.2334 H 0 0 0 0 0 0 0.3336 5.9864 6.8641 H 0 0 0 0 0 0 2.6096 7.0395 6.2046 H 0 0 0 0 0 0 2.6448 8.6602 5.5472 H 0 0 0 0 0 0 1.2525 7.5025 3.6502 H 0 0 0 0 0 0 4.1488 5.8478 5.0150 H 0 0 0 0 0 0 4.6648 3.5007 4.4427 H 0 0 0 0 0 0 3.1419 2.2235 2.9579 H 0 0 0 0 0 0 0.3781 4.3024 0.1520 H 0 0 0 0 0 0 2.0678 1.1759 -0.6601 H 0 0 0 0 0 0 4.0747 1.1249 -2.1157 H 0 0 0 0 0 0 3.9557 5.4046 -2.4576 H 0 0 0 0 0 0 1.1754 5.7629 -0.2328 H 0 0 0 0 0 0 -1.4889 7.3670 3.9376 H 0 0 0 0 0 0 -3.0858 7.8896 3.8248 H 0 0 0 0 0 0 0.1385 5.7282 0.9870 O 0 5 0 0 0 0 5.8871 2.1040 -3.5326 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 35 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 55 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 36 53 1 0 0 0 36 54 1 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC04069353 > 10_R_35_12_9_11 > -159.417 > 0.00013137 > 1 > 10_R_35_12_9_11 $$$$ ZINC04069355 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.9712 6.0130 2.4508 C 0 0 0 0 0 0 3.6802 4.6758 3.0917 C 0 0 0 0 0 0 4.6482 3.7682 3.0539 N 0 0 0 0 0 0 4.3769 2.5845 3.5876 C 0 0 0 0 0 0 3.1760 2.3006 4.2477 C 0 0 0 0 0 0 2.2235 3.3450 4.2204 C 0 0 0 0 0 0 2.5083 4.5493 3.6973 N 0 0 0 0 0 0 0.6943 3.1860 5.0157 Cl 0 0 0 0 0 0 2.9401 0.9648 4.9552 C 0 0 0 0 0 0 2.9854 -0.2754 4.0379 C 0 0 1 0 0 0 4.0253 -0.5955 3.9784 H 0 0 0 0 0 0 2.1527 -1.4252 4.6244 C 0 0 0 0 0 0 2.5776 -3.1604 3.7397 Br 0 0 0 0 0 0 2.5239 0.0666 2.7051 N 0 0 0 0 0 0 3.0843 -0.0756 1.4855 C 0 0 0 0 0 0 4.0851 -1.0544 1.2953 C 0 0 0 0 0 0 4.6662 -1.2504 0.0339 C 0 0 0 0 0 0 4.2130 -0.4992 -1.0610 C 0 0 0 0 0 0 3.2058 0.4756 -0.8956 C 0 0 0 0 0 0 2.6698 0.7562 0.3949 C 0 0 0 0 0 0 1.7332 1.9307 0.6132 C 0 0 0 0 0 0 1.8991 2.9850 -0.0424 O 0 0 0 0 0 0 2.5804 1.2176 -2.4205 S 0 0 0 0 0 0 3.2758 0.6135 -3.5705 O 0 0 0 0 0 0 1.1099 1.2362 -2.4116 O 0 0 0 0 0 0 3.0945 2.8526 -2.3685 N 0 0 0 0 0 0 4.3573 3.3117 -2.3062 C 0 0 0 0 0 0 5.3201 2.9196 -3.2603 C 0 0 0 0 0 0 6.6333 3.4253 -3.1970 C 0 0 0 0 0 0 7.0042 4.3395 -2.1877 C 0 0 0 0 0 0 6.0354 4.7374 -1.2395 C 0 0 0 0 0 0 4.7208 4.2296 -1.2928 C 0 0 0 0 0 0 3.8101 4.6459 -0.3600 O 0 0 0 0 0 0 8.4071 4.8836 -2.1325 C 0 0 0 0 0 0 8.7052 5.7127 -1.2436 O 0 0 0 0 0 0 5.3649 1.7002 3.4793 N 0 0 0 0 0 0 4.0981 6.7802 3.2123 H 0 0 0 0 0 0 4.8776 5.9678 1.8456 H 0 0 0 0 0 0 3.1474 6.2983 1.7968 H 0 0 0 0 0 0 1.9807 0.9887 5.4672 H 0 0 0 0 0 0 3.6848 0.8609 5.7447 H 0 0 0 0 0 0 2.3573 -1.5511 5.6868 H 0 0 0 0 0 0 1.0851 -1.2355 4.5053 H 0 0 0 0 0 0 1.7838 0.7890 2.6382 H 0 0 0 0 0 0 4.4105 -1.6797 2.1117 H 0 0 0 0 0 0 5.4310 -1.9998 -0.1018 H 0 0 0 0 0 0 4.6251 -0.6856 -2.0414 H 0 0 0 0 0 0 2.5352 3.2255 -1.5908 H 0 0 0 0 0 0 5.0597 2.2398 -4.0560 H 0 0 0 0 0 0 7.3688 3.1245 -3.9288 H 0 0 0 0 0 0 6.3150 5.4381 -0.4667 H 0 0 0 0 0 0 3.0634 4.0372 -0.2101 H 0 0 0 0 0 0 4.9810 0.8428 3.1134 H 0 0 0 0 0 0 6.0419 2.0882 2.8384 H 0 0 0 0 0 0 0.9006 1.8820 1.5491 O 0 5 0 0 0 0 9.2381 4.4908 -2.9840 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 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 21 55 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 33 52 1 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 36 53 1 0 0 0 36 54 1 0 0 0 M CHG 2 55 -1 56 -1 M END > ZINC04069355 > 10_S_14_12_9_11 > -189.287 > 6.56148e-05 > 1 > 10_S_14_12_9_11 $$$$ ZINC04069359 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -2.3048 6.7832 7.8624 C 0 0 0 0 0 0 -1.8824 7.8636 8.6560 C 0 0 0 0 0 0 -0.9612 8.7924 8.1396 C 0 0 0 0 0 0 -0.4526 8.6585 6.8288 C 0 0 0 0 0 0 -0.8873 7.5710 6.0220 C 0 0 0 0 0 0 -1.8079 6.6408 6.5539 C 0 0 0 0 0 0 -0.4040 7.3433 4.5938 C 0 0 0 0 0 0 0.8845 6.5094 4.5449 C 0 0 0 0 0 0 1.1837 6.0495 3.1964 N 0 0 0 0 0 0 2.0134 5.0207 2.9172 C 0 0 0 0 0 0 3.2266 4.9291 3.6350 C 0 0 0 0 0 0 4.1091 3.8584 3.4234 C 0 0 0 0 0 0 3.7555 2.8361 2.5288 C 0 0 0 0 0 0 2.5398 2.8986 1.8144 C 0 0 0 0 0 0 1.6792 4.0264 1.9426 C 0 0 0 0 0 0 0.4614 4.1686 1.0577 C 0 0 0 0 0 0 -0.5713 4.7006 1.5251 O 0 0 0 0 0 0 2.0881 1.4062 0.8960 S 0 0 0 0 0 0 0.7114 1.0080 1.2270 O 0 0 0 0 0 0 3.1670 0.4126 1.0382 O 0 0 0 0 0 0 2.0779 1.8547 -0.7596 N 0 0 0 0 0 0 3.1338 2.1323 -1.5436 C 0 0 0 0 0 0 4.1225 1.1530 -1.7746 C 0 0 0 0 0 0 5.2058 1.4200 -2.6337 C 0 0 0 0 0 0 5.3166 2.6676 -3.2839 C 0 0 0 0 0 0 4.3254 3.6479 -3.0482 C 0 0 0 0 0 0 3.2377 3.3890 -2.1862 C 0 0 0 0 0 0 2.2958 4.3658 -1.9960 O 0 0 0 0 0 0 6.4674 2.9363 -4.2183 C 0 0 0 0 0 0 6.5402 4.0433 -4.7977 O 0 0 0 0 0 0 0.5432 9.7046 6.3445 C 0 0 0 0 0 0 -0.0479 11.0250 6.2034 N 0 0 0 0 0 0 -0.1267 11.9661 7.1660 C 0 0 0 0 0 0 0.6801 12.0186 8.2366 N 0 0 0 0 0 0 0.1938 13.0708 8.9203 N 0 5 0 0 0 0 -0.8428 13.6065 8.2524 N 0 0 0 0 0 0 -1.0686 12.9150 7.1223 N 0 0 0 0 0 0 -3.0102 6.0657 8.2529 H 0 0 0 0 0 0 -2.2608 7.9885 9.6594 H 0 0 0 0 0 0 -0.6446 9.6236 8.7562 H 0 0 0 0 0 0 -2.1368 5.8071 5.9494 H 0 0 0 0 0 0 -0.2784 8.2889 4.0673 H 0 0 0 0 0 0 -1.1899 6.8176 4.0483 H 0 0 0 0 0 0 0.7688 5.6314 5.1824 H 0 0 0 0 0 0 1.7198 7.0863 4.9418 H 0 0 0 0 0 0 0.3388 5.8975 2.6204 H 0 0 0 0 0 0 3.4940 5.6946 4.3477 H 0 0 0 0 0 0 5.0383 3.8058 3.9697 H 0 0 0 0 0 0 4.4065 1.9834 2.4081 H 0 0 0 0 0 0 1.3680 2.6042 -0.7786 H 0 0 0 0 0 0 4.0483 0.1843 -1.3055 H 0 0 0 0 0 0 5.9581 0.6658 -2.8118 H 0 0 0 0 0 0 4.4065 4.6039 -3.5441 H 0 0 0 0 0 0 1.6178 4.1908 -1.3218 H 0 0 0 0 0 0 1.3679 9.7448 7.0577 H 0 0 0 0 0 0 0.9968 9.4191 5.3974 H 0 0 0 0 0 0 -0.8237 11.0873 5.5718 H 0 0 0 0 0 0 0.5490 3.8568 -0.1544 O 0 5 0 0 0 0 7.3211 2.0360 -4.3966 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 13 14 2 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 58 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 37 1 0 0 0 33 34 2 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 2 0 0 0 M CHG 3 35 -1 58 -1 59 -1 M END > ZINC04069359 > 10.2127 > 9.14303e-05 > 1 $$$$ ZINC04069378 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 7.6130 -0.5408 6.9289 C 0 0 0 0 0 0 6.8449 0.6327 6.3161 C 0 0 0 0 0 0 6.6834 0.3992 4.9327 O 0 0 0 0 0 0 6.0846 1.3412 4.1614 C 0 0 0 0 0 0 5.6197 2.3922 4.6208 O 0 0 0 0 0 0 5.9604 0.9432 2.6573 C 0 0 1 0 0 0 4.4748 0.5167 2.4304 C 0 0 0 0 0 0 3.8361 -0.0932 3.3014 O 0 0 0 0 0 0 3.8954 0.7626 1.0824 C 0 0 0 0 0 0 2.7163 0.1024 0.6700 C 0 0 0 0 0 0 2.1838 0.3358 -0.6135 C 0 0 0 0 0 0 2.8232 1.2362 -1.4874 C 0 0 0 0 0 0 3.9876 1.9117 -1.0755 C 0 0 0 0 0 0 4.5193 1.6791 0.2087 C 0 0 0 0 0 0 5.6594 2.3954 0.6208 N 0 0 0 0 0 0 6.3049 2.1972 1.7769 C 0 0 0 0 0 0 7.2354 2.9484 2.0794 O 0 0 0 0 0 0 6.8134 -0.2152 2.3087 N 0 0 0 0 0 0 8.0508 -0.1246 1.7717 C 0 0 0 0 0 0 9.1133 0.2997 2.5973 C 0 0 0 0 0 0 10.4025 0.4721 2.0706 C 0 0 0 0 0 0 10.6410 0.1978 0.7142 C 0 0 0 0 0 0 9.5946 -0.2435 -0.1244 C 0 0 0 0 0 0 8.2727 -0.3920 0.3839 C 0 0 0 0 0 0 7.1192 -0.7649 -0.5205 C 0 0 0 0 0 0 7.0302 -0.2479 -1.6577 O 0 0 0 0 0 0 10.0610 -0.6656 -1.8170 S 0 0 0 0 0 0 11.4974 -0.3966 -2.0037 O 0 0 0 0 0 0 9.5301 -1.9901 -2.1730 O 0 0 0 0 0 0 9.2387 0.4764 -2.8006 N 0 0 0 0 0 0 9.4405 1.8056 -2.8461 C 0 0 0 0 0 0 10.6867 2.3134 -3.2687 C 0 0 0 0 0 0 10.8969 3.7029 -3.3639 C 0 0 0 0 0 0 9.8634 4.6089 -3.0438 C 0 0 0 0 0 0 8.6188 4.0981 -2.6134 C 0 0 0 0 0 0 8.4004 2.7085 -2.5130 C 0 0 0 0 0 0 7.1725 2.2685 -2.0950 O 0 0 0 0 0 0 10.0847 6.0929 -3.1706 C 0 0 0 0 0 0 9.1424 6.8733 -2.9067 O 0 0 0 0 0 0 7.7581 -0.3960 7.9988 H 0 0 0 0 0 0 7.0720 -1.4761 6.7828 H 0 0 0 0 0 0 8.5937 -0.6462 6.4645 H 0 0 0 0 0 0 7.3904 1.5644 6.4736 H 0 0 0 0 0 0 5.8672 0.7369 6.7886 H 0 0 0 0 0 0 2.2364 -0.6054 1.3301 H 0 0 0 0 0 0 1.2980 -0.1914 -0.9343 H 0 0 0 0 0 0 2.4329 1.4023 -2.4800 H 0 0 0 0 0 0 4.4807 2.5937 -1.7545 H 0 0 0 0 0 0 6.0690 3.0555 -0.0282 H 0 0 0 0 0 0 6.2897 -0.7601 1.6021 H 0 0 0 0 0 0 8.9373 0.5190 3.6390 H 0 0 0 0 0 0 11.2050 0.8167 2.7043 H 0 0 0 0 0 0 11.6355 0.3206 0.3123 H 0 0 0 0 0 0 8.2518 0.2397 -2.6179 H 0 0 0 0 0 0 11.4856 1.6391 -3.5364 H 0 0 0 0 0 0 11.8502 4.0889 -3.6943 H 0 0 0 0 0 0 7.8285 4.7914 -2.3662 H 0 0 0 0 0 0 7.0917 1.3057 -1.9699 H 0 0 0 0 0 0 6.1857 -1.4445 -0.0368 O 0 5 0 0 0 0 11.2067 6.5040 -3.5470 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 2 43 1 0 0 0 2 44 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 59 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 38 1 0 0 0 35 36 1 0 0 0 35 57 1 0 0 0 36 37 1 0 0 0 37 58 1 0 0 0 38 39 2 0 0 0 38 60 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC04069378 > 6_R_18_4_16_7 > 14.0356 > 0.000135311 > 1 > 6_R_18_4_16_7 $$$$ ZINC04069393 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.7631 3.4389 4.1400 C 0 0 0 0 0 0 0.4466 3.7255 3.4303 C 0 0 2 0 0 0 -0.6341 2.6546 3.4044 C 0 0 0 0 0 0 0.1299 2.9676 2.1474 C 0 0 2 0 0 0 1.0055 1.9877 1.5358 N 0 0 0 0 0 0 2.2422 2.2071 1.0386 C 0 0 0 0 0 0 2.5255 3.4464 0.4212 C 0 0 0 0 0 0 3.8061 3.7227 -0.0823 C 0 0 0 0 0 0 4.8301 2.7749 0.0695 C 0 0 0 0 0 0 4.5741 1.5391 0.7008 C 0 0 0 0 0 0 3.2634 1.2115 1.1502 C 0 0 0 0 0 0 2.9561 -0.1565 1.7158 C 0 0 0 0 0 0 3.4500 -1.1714 1.1711 O 0 0 0 0 0 0 6.0143 0.4897 0.9985 S 0 0 0 0 0 0 7.2147 1.1616 0.4710 O 0 0 0 0 0 0 6.0195 0.0146 2.3903 O 0 0 0 0 0 0 5.7698 -0.8868 0.0048 N 0 0 0 0 0 0 5.7318 -0.9105 -1.3390 C 0 0 0 0 0 0 6.8608 -0.5138 -2.0859 C 0 0 0 0 0 0 6.8339 -0.5466 -3.4935 C 0 0 0 0 0 0 5.6812 -0.9846 -4.1796 C 0 0 0 0 0 0 4.5548 -1.3900 -3.4285 C 0 0 0 0 0 0 4.5721 -1.3558 -2.0180 C 0 0 0 0 0 0 3.4548 -1.7580 -1.3354 O 0 0 0 0 0 0 5.6608 -1.0202 -5.6850 C 0 0 0 0 0 0 4.6305 -1.4198 -6.2726 O 0 0 0 0 0 0 -1.0028 3.9109 0.7999 Br 0 0 0 0 0 0 0.0531 5.1924 3.5793 C 0 0 0 0 0 0 -0.0685 5.5818 4.9378 O 0 0 0 0 0 0 2.5654 4.0326 3.7032 H 0 0 0 0 0 0 2.0323 2.3854 4.0461 H 0 0 0 0 0 0 1.6888 3.6686 5.2022 H 0 0 0 0 0 0 -0.4105 1.7206 3.9170 H 0 0 0 0 0 0 -1.6687 2.9834 3.4676 H 0 0 0 0 0 0 1.0445 1.0848 2.0391 H 0 0 0 0 0 0 1.7545 4.1927 0.3114 H 0 0 0 0 0 0 4.0076 4.6653 -0.5679 H 0 0 0 0 0 0 5.8247 3.0009 -0.2852 H 0 0 0 0 0 0 4.9240 -1.3041 0.4190 H 0 0 0 0 0 0 7.7584 -0.1871 -1.5841 H 0 0 0 0 0 0 7.6996 -0.2405 -4.0625 H 0 0 0 0 0 0 3.6718 -1.7280 -3.9507 H 0 0 0 0 0 0 3.4405 -1.5739 -0.3809 H 0 0 0 0 0 0 0.7992 5.8115 3.0796 H 0 0 0 0 0 0 -0.9026 5.3807 3.0914 H 0 0 0 0 0 0 -0.2645 6.5046 4.9680 H 0 0 0 0 0 0 2.1104 -0.2468 2.6361 O 0 5 0 0 0 0 6.6814 -0.6474 -6.3091 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 4 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 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 25 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M CHG 2 47 -1 48 -1 M END > ZINC04069393 > 2_R_4_28_3_1 > 4_R_27_5_2_3 > -14.6889 > 9.84343e-05 > 1 > 2_R_4_28_3_1 > 4_R_27_5_2_3 $$$$ ZINC04069399 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 4.3018 4.3565 0.2009 C 0 0 0 0 0 0 4.2247 3.6263 -0.9946 C 0 0 0 0 0 0 3.3508 2.5218 -1.1278 C 0 0 0 0 0 0 2.5502 2.1230 -0.0067 C 0 0 0 0 0 0 2.5706 2.9337 1.1647 C 0 0 0 0 0 0 3.4605 4.0224 1.2717 C 0 0 0 0 0 0 1.3737 2.7629 2.5126 S 0 0 0 0 0 0 1.6338 3.8084 3.5182 O 0 0 0 0 0 0 0.0142 2.6307 1.9670 O 0 0 0 0 0 0 1.7302 1.2716 3.2833 N 0 0 0 0 0 0 2.7665 0.9800 4.0886 C 0 0 0 0 0 0 2.9595 1.6980 5.2876 C 0 0 0 0 0 0 4.0082 1.3580 6.1639 C 0 0 0 0 0 0 4.8785 0.2888 5.8627 C 0 0 0 0 0 0 4.6855 -0.4258 4.6579 C 0 0 0 0 0 0 3.6380 -0.0895 3.7727 C 0 0 0 0 0 0 3.4812 -0.8195 2.6237 O 0 0 0 0 0 0 5.9814 -0.0846 6.8193 C 0 0 0 0 0 0 6.7320 -1.0476 6.5441 O 0 0 0 0 0 0 1.7218 0.8593 -0.0369 C 0 0 0 0 0 0 1.7176 0.1115 0.9711 O 0 0 0 0 0 0 3.2693 1.8624 -2.3115 N 0 0 0 0 0 0 3.6278 2.2382 -3.6860 C 0 0 0 0 0 0 3.1093 1.1794 -4.7018 C 0 0 0 0 0 0 3.5151 0.2017 -4.4406 H 0 0 0 0 0 0 1.5627 1.1173 -4.6627 C 0 0 0 0 0 0 0.9808 2.4955 -5.0443 C 0 0 0 0 0 0 1.4996 3.5713 -4.0652 C 0 0 0 0 0 0 3.0461 3.6185 -4.1180 C 0 0 0 0 0 0 3.3977 4.4054 -3.4547 H 0 0 0 0 0 0 3.4760 3.9796 -5.5603 C 0 0 0 0 0 0 2.9600 2.9135 -6.5629 C 0 0 0 0 0 0 1.4153 2.8545 -6.4812 C 0 0 0 0 0 0 3.5362 1.5326 -6.1503 C 0 0 0 0 0 0 3.3629 3.2625 -8.0169 C 0 0 0 0 0 0 3.2970 2.3495 -8.8712 O 0 0 0 0 0 0 5.6295 2.2360 -3.7240 Br 0 0 0 0 0 0 4.9818 5.1904 0.2812 H 0 0 0 0 0 0 4.8595 3.9273 -1.8112 H 0 0 0 0 0 0 3.4778 4.6185 2.1713 H 0 0 0 0 0 0 1.6325 0.5951 2.5087 H 0 0 0 0 0 0 2.2928 2.5039 5.5519 H 0 0 0 0 0 0 4.1481 1.9065 7.0837 H 0 0 0 0 0 0 5.3491 -1.2449 4.4231 H 0 0 0 0 0 0 2.8174 -0.4968 1.9909 H 0 0 0 0 0 0 2.5076 1.1719 -2.2466 H 0 0 0 0 0 0 1.2032 0.3536 -5.3520 H 0 0 0 0 0 0 1.2088 0.8177 -3.6764 H 0 0 0 0 0 0 -0.1071 2.4535 -4.9931 H 0 0 0 0 0 0 1.0865 4.5458 -4.3237 H 0 0 0 0 0 0 1.1579 3.3532 -3.0524 H 0 0 0 0 0 0 4.5601 4.0647 -5.6324 H 0 0 0 0 0 0 3.0844 4.9621 -5.8252 H 0 0 0 0 0 0 0.9902 3.8131 -6.7812 H 0 0 0 0 0 0 1.0330 2.1178 -7.1895 H 0 0 0 0 0 0 4.6212 1.5375 -6.2491 H 0 0 0 0 0 0 3.1842 0.7601 -6.8348 H 0 0 0 0 0 0 6.1123 0.5773 7.8758 O 0 5 0 0 0 0 1.1421 0.5323 -1.0961 O 0 5 0 0 0 0 3.6824 4.4452 -8.2765 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 22 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 40 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 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 58 1 0 0 0 20 21 2 0 0 0 20 59 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 33 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 M CHG 3 58 -1 59 -1 60 -1 M END > ZINC04069399 > 32.7743 > 0.000117585 > 1 $$$$ ZINC04069410 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 0.9011 -1.0031 3.6022 C 0 0 0 0 0 0 2.1379 -1.0625 4.5418 C 0 0 0 0 0 0 2.4688 0.3420 5.2451 C 0 0 1 0 0 0 4.0248 0.3642 5.3082 C 0 0 0 0 0 0 4.5324 -0.9795 4.7792 C 0 0 0 0 0 0 3.4751 -1.4749 3.7675 C 0 0 1 0 0 0 3.6130 -3.0317 3.5247 C 0 0 0 0 0 0 4.6332 -3.6245 3.9629 O 0 0 0 0 0 0 3.5978 -0.6944 2.5101 N 0 0 0 0 0 0 4.5133 -0.6955 1.5013 C 0 0 0 0 0 0 5.6933 -1.4668 1.6428 C 0 0 0 0 0 0 6.6480 -1.5610 0.6211 C 0 0 0 0 0 0 6.4175 -0.9166 -0.6001 C 0 0 0 0 0 0 5.2571 -0.1376 -0.7817 C 0 0 0 0 0 0 4.3290 0.0521 0.2843 C 0 0 0 0 0 0 3.2309 1.0727 0.1064 C 0 0 0 0 0 0 3.5542 2.2225 -0.2957 O 0 0 0 0 0 0 4.9648 0.4287 -2.4836 S 0 0 0 0 0 0 6.1294 0.0632 -3.3113 O 0 0 0 0 0 0 3.6282 0.0165 -2.9388 O 0 0 0 0 0 0 4.9372 2.1475 -2.4553 N 0 0 0 0 0 0 5.9481 3.0245 -2.5876 C 0 0 0 0 0 0 6.7966 2.9755 -3.7141 C 0 0 0 0 0 0 7.8034 3.9436 -3.8969 C 0 0 0 0 0 0 7.9772 4.9869 -2.9625 C 0 0 0 0 0 0 7.1302 5.0290 -1.8297 C 0 0 0 0 0 0 6.1182 4.0603 -1.6387 C 0 0 0 0 0 0 5.3034 4.1544 -0.5402 O 0 0 0 0 0 0 9.0355 6.0378 -3.1881 C 0 0 0 0 0 0 9.1667 6.9700 -2.3625 O 0 0 0 0 0 0 2.0143 1.5633 4.3977 C 0 0 0 0 0 0 1.8216 0.5470 6.6663 C 0 0 0 0 0 0 2.5280 0.4377 7.6993 O 0 0 0 0 0 0 1.7595 -2.1367 5.6163 C 0 0 0 0 0 0 0.7037 -1.9771 3.1555 H 0 0 0 0 0 0 0.0110 -0.7003 4.1525 H 0 0 0 0 0 0 1.0230 -0.3041 2.7757 H 0 0 0 0 0 0 4.4420 0.5684 6.2925 H 0 0 0 0 0 0 4.4141 1.1468 4.6578 H 0 0 0 0 0 0 4.6160 -1.6775 5.6124 H 0 0 0 0 0 0 5.5294 -0.8858 4.3572 H 0 0 0 0 0 0 2.6959 -0.3336 2.2106 H 0 0 0 0 0 0 5.8815 -2.0261 2.5440 H 0 0 0 0 0 0 7.5250 -2.1709 0.7673 H 0 0 0 0 0 0 7.1164 -1.0464 -1.4108 H 0 0 0 0 0 0 4.3026 2.3623 -1.6631 H 0 0 0 0 0 0 6.6649 2.2052 -4.4575 H 0 0 0 0 0 0 8.4430 3.9037 -4.7658 H 0 0 0 0 0 0 7.2563 5.8243 -1.1104 H 0 0 0 0 0 0 4.6491 3.4443 -0.4197 H 0 0 0 0 0 0 2.4405 1.5497 3.3951 H 0 0 0 0 0 0 0.9308 1.6045 4.2907 H 0 0 0 0 0 0 2.3210 2.4963 4.8689 H 0 0 0 0 0 0 2.5479 -2.2687 6.3562 H 0 0 0 0 0 0 0.8498 -1.8694 6.1530 H 0 0 0 0 0 0 1.5523 -3.1117 5.1777 H 0 0 0 0 0 0 2.7273 -3.6283 2.8656 O 0 5 0 0 0 0 2.0419 0.7818 0.3538 O 0 5 0 0 0 0 9.7565 5.9606 -4.2118 O 0 5 0 0 0 0 0.6036 0.8482 6.7287 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 34 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 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 57 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 58 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 2 0 0 0 32 60 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M CHG 4 57 -1 58 -1 59 -1 60 -1 M END > ZINC04069410 > 3_S_32_2_4_31 > 6_S_9_7_2_5 > 190.68 > 0.000112673 > 1 > 3_S_32_2_4_31 > 6_S_9_7_2_5 $$$$ ZINC04069419 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 0.2888 4.6943 1.4938 C 0 0 0 0 0 0 0.6553 3.4521 0.6803 C 0 0 1 0 0 0 -0.2278 2.8137 0.6194 H 0 0 0 0 0 0 1.1588 3.7924 -0.7359 C 0 0 0 0 0 0 1.6216 2.5223 -1.4686 C 0 0 0 0 0 0 2.6331 1.7328 -0.6137 C 0 0 2 0 0 0 2.7311 0.7396 -1.0547 H 0 0 0 0 0 0 2.0101 1.5170 0.7904 C 0 0 2 0 0 0 1.0864 0.9552 0.6370 H 0 0 0 0 0 0 1.6898 2.7729 1.3802 O 0 0 0 0 0 0 2.8675 0.7173 1.7877 C 0 0 0 0 0 0 2.0650 0.2932 2.9272 N 0 0 0 0 0 0 1.2689 -0.7918 2.8286 C 0 0 0 0 0 0 1.9060 -2.0431 2.6867 C 0 0 0 0 0 0 1.1575 -3.2147 2.4976 C 0 0 0 0 0 0 -0.2433 -3.1400 2.4544 C 0 0 0 0 0 0 -0.9006 -1.8999 2.6059 C 0 0 0 0 0 0 -0.1577 -0.6995 2.7901 C 0 0 0 0 0 0 -0.8587 0.6349 2.8872 C 0 0 0 0 0 0 -0.4517 1.4681 3.7255 O 0 0 0 0 0 0 -2.7038 -1.9506 2.5541 S 0 0 0 0 0 0 -3.1429 -3.3427 2.3520 O 0 0 0 0 0 0 -3.2817 -1.1753 3.6619 O 0 0 0 0 0 0 -3.0938 -1.1204 1.1008 N 0 0 0 0 0 0 -2.7084 -1.4662 -0.1420 C 0 0 0 0 0 0 -3.0789 -2.7188 -0.6757 C 0 0 0 0 0 0 -2.6767 -3.0913 -1.9732 C 0 0 0 0 0 0 -1.9040 -2.2153 -2.7650 C 0 0 0 0 0 0 -1.5460 -0.9562 -2.2347 C 0 0 0 0 0 0 -1.9407 -0.5775 -0.9349 C 0 0 0 0 0 0 -1.5634 0.6541 -0.4728 O 0 0 0 0 0 0 -1.4734 -2.6192 -4.1502 C 0 0 0 0 0 0 -0.7858 -1.8249 -4.8307 O 0 0 0 0 0 0 4.0342 2.3563 -0.6664 C 0 0 0 0 0 0 4.5587 3.1399 0.2933 C 0 0 0 0 0 0 4.8319 2.0258 -1.9152 C 0 0 0 0 0 0 1.1470 5.3523 1.6231 H 0 0 0 0 0 0 -0.5120 5.2553 1.0136 H 0 0 0 0 0 0 -0.0614 4.3973 2.4839 H 0 0 0 0 0 0 0.3668 4.2794 -1.3049 H 0 0 0 0 0 0 1.9846 4.5008 -0.6721 H 0 0 0 0 0 0 0.7498 1.8911 -1.6532 H 0 0 0 0 0 0 2.0280 2.7668 -2.4489 H 0 0 0 0 0 0 3.7055 1.3121 2.1473 H 0 0 0 0 0 0 3.2897 -0.1551 1.2886 H 0 0 0 0 0 0 1.4587 1.0735 3.2233 H 0 0 0 0 0 0 2.9840 -2.1008 2.7087 H 0 0 0 0 0 0 1.6554 -4.1642 2.3752 H 0 0 0 0 0 0 -0.8209 -4.0389 2.2997 H 0 0 0 0 0 0 -2.8069 -0.1576 1.3264 H 0 0 0 0 0 0 -3.6776 -3.4029 -0.0946 H 0 0 0 0 0 0 -2.9587 -4.0530 -2.3764 H 0 0 0 0 0 0 -0.9580 -0.2815 -2.8394 H 0 0 0 0 0 0 -1.6519 0.7932 0.4879 H 0 0 0 0 0 0 4.0040 3.3942 1.1846 H 0 0 0 0 0 0 5.5534 3.5475 0.2040 H 0 0 0 0 0 0 4.3139 2.3798 -2.8062 H 0 0 0 0 0 0 5.8203 2.4846 -1.8954 H 0 0 0 0 0 0 4.9618 0.9469 -2.0045 H 0 0 0 0 0 0 -1.7519 0.9190 2.0530 O 0 5 0 0 0 0 -1.8160 -3.7441 -4.5827 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 60 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 M CHG 2 60 -1 61 -1 M END > ZINC04069419 > 2_S_10_4_1_3 > 6_S_8_34_5_7 > 8_S_10_11_6_9 > -19.8208 > 0.000119931 > 1 > 2_S_10_4_1_3 > 6_S_8_34_5_7 > 8_S_10_11_6_9 $$$$ ZINC04069433 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.6109 4.9864 10.4694 C 0 0 0 0 0 0 -0.6435 6.4360 10.2475 N 0 0 0 0 0 0 -0.3548 6.9378 8.9566 C 0 0 0 0 0 0 -0.0383 6.3027 7.7903 C 0 0 0 0 0 0 0.1379 7.3097 6.8452 N 0 0 0 0 0 0 -0.0763 8.5514 7.4431 C 0 0 0 0 0 0 -0.3838 8.3171 8.7532 C 0 0 0 0 0 0 -0.7067 9.2421 9.8375 C 0 0 0 0 0 0 -0.7118 10.4616 9.6487 O 0 0 0 0 0 0 -0.9959 8.6508 11.0354 N 0 0 0 0 0 0 -0.9868 7.2894 11.2664 C 0 0 0 0 0 0 -1.2835 6.8387 12.3785 O 0 0 0 0 0 0 -1.3522 9.5141 12.1800 C 0 0 0 0 0 0 0.4937 7.0955 5.4543 C 0 0 0 0 0 0 2.0175 7.1349 5.2552 C 0 0 0 0 0 0 2.3729 6.8266 3.8808 N 0 0 0 0 0 0 2.4751 5.5609 3.4227 C 0 0 0 0 0 0 3.3932 4.6988 4.0604 C 0 0 0 0 0 0 3.5286 3.3638 3.6491 C 0 0 0 0 0 0 2.7100 2.8696 2.6211 C 0 0 0 0 0 0 1.7750 3.7120 1.9818 C 0 0 0 0 0 0 1.6770 5.0884 2.3339 C 0 0 0 0 0 0 0.7710 6.0234 1.5647 C 0 0 0 0 0 0 0.2050 6.9545 2.1831 O 0 0 0 0 0 0 0.6616 2.9100 0.8070 S 0 0 0 0 0 0 -0.7286 3.3140 1.0664 O 0 0 0 0 0 0 0.9855 1.4742 0.7423 O 0 0 0 0 0 0 1.0929 3.5602 -0.7204 N 0 0 0 0 0 0 2.2710 3.4102 -1.3511 C 0 0 0 0 0 0 2.7176 2.1236 -1.7192 C 0 0 0 0 0 0 3.9461 1.9578 -2.3873 C 0 0 0 0 0 0 4.7460 3.0755 -2.7070 C 0 0 0 0 0 0 4.2912 4.3639 -2.3461 C 0 0 0 0 0 0 3.0638 4.5382 -1.6724 C 0 0 0 0 0 0 2.6682 5.8071 -1.3424 O 0 0 0 0 0 0 6.0581 2.8910 -3.4227 C 0 0 0 0 0 0 6.7483 3.8972 -3.7013 O 0 0 0 0 0 0 -0.2209 4.7365 11.4575 H 0 0 0 0 0 0 -1.6172 4.5747 10.3894 H 0 0 0 0 0 0 0.0239 4.4732 9.7478 H 0 0 0 0 0 0 0.0786 5.2600 7.5287 H 0 0 0 0 0 0 0.0068 9.4736 6.8844 H 0 0 0 0 0 0 -2.3614 9.2838 12.5244 H 0 0 0 0 0 0 -0.6678 9.3408 13.0118 H 0 0 0 0 0 0 -1.3263 10.5841 11.9707 H 0 0 0 0 0 0 0.0054 7.8537 4.8393 H 0 0 0 0 0 0 0.0893 6.1341 5.1329 H 0 0 0 0 0 0 2.5006 6.4368 5.9386 H 0 0 0 0 0 0 2.3977 8.1272 5.4988 H 0 0 0 0 0 0 1.6901 7.2724 3.2450 H 0 0 0 0 0 0 4.0177 5.0701 4.8590 H 0 0 0 0 0 0 4.2457 2.7163 4.1301 H 0 0 0 0 0 0 2.7879 1.8335 2.3273 H 0 0 0 0 0 0 0.8435 4.5533 -0.6098 H 0 0 0 0 0 0 2.1181 1.2546 -1.4964 H 0 0 0 0 0 0 4.2864 0.9711 -2.6656 H 0 0 0 0 0 0 4.9001 5.2215 -2.5918 H 0 0 0 0 0 0 1.9094 5.8808 -0.7390 H 0 0 0 0 0 0 0.7062 5.9279 0.3170 O 0 5 0 0 0 0 6.4228 1.7297 -3.7197 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 59 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 36 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 M CHG 2 59 -1 60 -1 M END > ZINC04069433 > -6.0178 > 9.45994e-05 > 1 $$$$ ZINC04069448 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.2526 12.5669 5.4670 C 0 0 0 0 0 0 0.1612 11.0582 5.5437 C 0 0 0 0 0 0 -0.6580 10.4414 6.5107 C 0 0 0 0 0 0 -0.7496 9.0350 6.5727 C 0 0 0 0 0 0 -0.0273 8.2044 5.6808 C 0 0 0 0 0 0 0.7908 8.8597 4.7121 C 0 0 0 0 0 0 0.8860 10.2607 4.6376 C 0 0 0 0 0 0 1.3679 7.8541 3.9709 N 0 0 0 0 0 0 1.9033 7.9455 3.1083 H 0 0 0 0 0 0 0.9699 6.6173 4.4389 C 0 0 0 0 0 0 0.0910 6.7795 5.4833 C 0 0 0 0 0 0 -0.5852 5.6909 6.1859 C 0 0 0 0 0 0 -1.4635 5.8903 7.0289 O 0 0 0 0 0 0 -0.1172 4.2424 5.8695 C 0 0 1 0 0 0 0.9732 4.2486 5.8771 H 0 0 0 0 0 0 -0.5865 3.2523 6.9536 C 0 0 0 0 0 0 -0.5557 3.7921 4.5513 N 0 0 0 0 0 0 0.2361 3.2399 3.6056 C 0 0 0 0 0 0 1.1513 2.2383 3.9988 C 0 0 0 0 0 0 2.0117 1.6415 3.0647 C 0 0 0 0 0 0 1.9462 2.0277 1.7173 C 0 0 0 0 0 0 1.0371 3.0234 1.3006 C 0 0 0 0 0 0 0.1917 3.6753 2.2434 C 0 0 0 0 0 0 -0.6750 4.8425 1.8299 C 0 0 0 0 0 0 -1.7807 4.9954 2.3938 O 0 0 0 0 0 0 0.9886 3.3550 -0.4742 S 0 0 0 0 0 0 -0.4017 3.4117 -0.9493 O 0 0 0 0 0 0 1.9409 2.4621 -1.1570 O 0 0 0 0 0 0 1.6339 4.9391 -0.6303 N 0 0 0 0 0 0 2.8701 5.3422 -0.2843 C 0 0 0 0 0 0 4.0030 4.7393 -0.8707 C 0 0 0 0 0 0 5.2999 5.1582 -0.5161 C 0 0 0 0 0 0 5.4877 6.1941 0.4232 C 0 0 0 0 0 0 4.3525 6.8058 0.9993 C 0 0 0 0 0 0 3.0507 6.3884 0.6539 C 0 0 0 0 0 0 1.9860 7.0143 1.2455 O 0 0 0 0 0 0 6.8758 6.6391 0.7988 C 0 0 0 0 0 0 7.0127 7.5658 1.6286 O 0 0 0 0 0 0 0.0573 13.0198 6.4390 H 0 0 0 0 0 0 1.2466 12.8764 5.1431 H 0 0 0 0 0 0 -0.4773 12.9487 4.7531 H 0 0 0 0 0 0 -1.2288 11.0404 7.2046 H 0 0 0 0 0 0 -1.3882 8.5658 7.3055 H 0 0 0 0 0 0 1.5134 10.7044 3.8797 H 0 0 0 0 0 0 1.3148 5.7232 3.9400 H 0 0 0 0 0 0 -1.6749 3.1816 6.9741 H 0 0 0 0 0 0 -0.1956 2.2510 6.7822 H 0 0 0 0 0 0 -0.2567 3.5697 7.9432 H 0 0 0 0 0 0 -1.2287 4.4249 4.0832 H 0 0 0 0 0 0 1.2023 1.9203 5.0281 H 0 0 0 0 0 0 2.7125 0.8827 3.3779 H 0 0 0 0 0 0 2.5949 1.5557 0.9945 H 0 0 0 0 0 0 0.9079 5.5063 -0.1712 H 0 0 0 0 0 0 3.8872 3.9546 -1.6021 H 0 0 0 0 0 0 6.1653 4.6924 -0.9647 H 0 0 0 0 0 0 4.4969 7.6019 1.7147 H 0 0 0 0 0 0 1.1248 6.5653 1.1474 H 0 0 0 0 0 0 -0.2020 5.7097 1.0581 O 0 5 0 0 0 0 7.8552 6.0658 0.2685 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 45 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 14 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 58 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 37 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 36 57 1 0 0 0 37 38 2 0 0 0 37 59 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC04069448 > 14_R_17_12_16_15 > -24.265 > 0.000110606 > 1 > 14_R_17_12_16_15 $$$$ ZINC04069454 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 -2.1915 5.8335 7.5508 C 0 0 0 0 0 0 -0.9347 6.5640 7.1691 C 0 0 0 0 0 0 -0.3209 7.6779 7.6936 C 0 0 0 0 0 0 0.8416 7.9470 6.9037 C 0 0 0 0 0 0 0.9276 6.9718 5.9379 C 0 0 0 0 0 0 -0.1872 6.1483 6.0719 N 0 0 0 0 0 0 -0.5177 5.0219 5.2019 C 0 0 0 0 0 0 0.1227 3.7127 5.7047 C 0 0 0 0 0 0 -0.0729 2.6095 4.7735 N 0 0 0 0 0 0 0.5948 2.5874 3.6034 C 0 0 0 0 0 0 1.9874 2.3718 3.6598 C 0 0 0 0 0 0 2.7634 2.3981 2.4920 C 0 0 0 0 0 0 2.1428 2.6389 1.2566 C 0 0 0 0 0 0 0.7489 2.8537 1.1797 C 0 0 0 0 0 0 -0.0561 2.8413 2.3555 C 0 0 0 0 0 0 -1.5388 3.1462 2.3047 C 0 0 0 0 0 0 -2.2927 2.5817 3.1295 O 0 0 0 0 0 0 0.0977 3.1607 -0.4748 S 0 0 0 0 0 0 -1.1164 2.3676 -0.7184 O 0 0 0 0 0 0 1.1995 3.0992 -1.4514 O 0 0 0 0 0 0 -0.3731 4.8116 -0.4109 N 0 0 0 0 0 0 0.3964 5.8306 0.0164 C 0 0 0 0 0 0 1.6665 6.0611 -0.5544 C 0 0 0 0 0 0 2.4942 7.0895 -0.0624 C 0 0 0 0 0 0 2.0607 7.9155 0.9966 C 0 0 0 0 0 0 0.7699 7.7140 1.5324 C 0 0 0 0 0 0 -0.0551 6.6747 1.0598 C 0 0 0 0 0 0 -1.2800 6.4958 1.6415 O 0 0 0 0 0 0 2.9675 8.9787 1.5555 C 0 0 0 0 0 0 2.5897 9.6379 2.5501 O 0 0 0 0 0 0 1.9688 6.7265 4.8774 C 0 0 0 0 0 0 1.8635 9.0154 7.0762 C 0 0 0 0 0 0 2.1793 9.4400 8.1893 O 0 0 0 0 0 0 2.4655 9.6539 5.8321 C 0 0 0 0 0 0 -0.8461 8.4070 8.8790 C 0 0 0 0 0 0 -1.3581 7.8473 9.8500 O 0 0 0 0 0 0 -0.8001 9.9286 8.8406 C 0 0 0 0 0 0 -2.9401 5.9192 6.7629 H 0 0 0 0 0 0 -1.9929 4.7745 7.7124 H 0 0 0 0 0 0 -2.6420 6.2194 8.4626 H 0 0 0 0 0 0 -0.1987 5.2605 4.1870 H 0 0 0 0 0 0 -1.5997 4.9144 5.1281 H 0 0 0 0 0 0 -0.3056 3.4380 6.6682 H 0 0 0 0 0 0 1.1889 3.8645 5.8739 H 0 0 0 0 0 0 -1.0693 2.5247 4.5077 H 0 0 0 0 0 0 2.4656 2.1962 4.6120 H 0 0 0 0 0 0 3.8306 2.2458 2.5447 H 0 0 0 0 0 0 2.7422 2.6710 0.3594 H 0 0 0 0 0 0 -1.2292 4.7619 0.1528 H 0 0 0 0 0 0 2.0235 5.4436 -1.3637 H 0 0 0 0 0 0 3.4758 7.2488 -0.4845 H 0 0 0 0 0 0 0.4274 8.3507 2.3351 H 0 0 0 0 0 0 -1.6077 5.5772 1.6229 H 0 0 0 0 0 0 1.8363 7.4111 4.0414 H 0 0 0 0 0 0 2.9726 6.8810 5.2702 H 0 0 0 0 0 0 1.9499 5.7130 4.4808 H 0 0 0 0 0 0 2.7107 10.6979 6.0183 H 0 0 0 0 0 0 3.3749 9.1379 5.5281 H 0 0 0 0 0 0 1.7601 9.6175 5.0012 H 0 0 0 0 0 0 -0.7232 10.2824 7.8128 H 0 0 0 0 0 0 -1.7061 10.3405 9.2822 H 0 0 0 0 0 0 0.0594 10.2901 9.4034 H 0 0 0 0 0 0 -1.9666 4.0551 1.5565 O 0 5 0 0 0 0 4.0872 9.1556 1.0239 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 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 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 63 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 64 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 M CHG 2 63 -1 64 -1 M END > ZINC04069454 > -22.4735 > 6.71927e-05 > 1 $$$$ ZINC04069455 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -3.5957 6.2677 6.7259 C 0 0 0 0 0 0 -4.2745 6.7102 5.4180 C 0 0 1 0 0 0 -4.2598 8.2387 5.1479 C 0 0 0 0 0 0 -4.5939 8.3176 3.6290 C 0 0 0 0 0 0 -4.7754 6.8269 3.2474 C 0 0 1 0 0 0 -4.7487 6.5979 2.1807 H 0 0 0 0 0 0 -3.6771 6.1364 4.0986 C 0 0 1 0 0 0 -2.2175 6.5726 3.7834 C 0 0 0 0 0 0 -3.7142 4.5781 4.0251 C 0 0 0 0 0 0 -3.4319 4.0794 2.6889 N 0 0 0 0 0 0 -2.7083 2.9753 2.4139 C 0 0 0 0 0 0 -2.9784 1.8059 3.1579 C 0 0 0 0 0 0 -2.2569 0.6246 2.9267 C 0 0 0 0 0 0 -1.2728 0.5997 1.9261 C 0 0 0 0 0 0 -0.9934 1.7560 1.1662 C 0 0 0 0 0 0 -1.6803 2.9771 1.4199 C 0 0 0 0 0 0 -1.2864 4.2492 0.7036 C 0 0 0 0 0 0 -2.1779 5.0688 0.3857 O 0 0 0 0 0 0 0.2263 1.5607 -0.1510 S 0 0 0 0 0 0 -0.2523 2.1764 -1.3979 O 0 0 0 0 0 0 0.6867 0.1612 -0.1779 O 0 0 0 0 0 0 1.5704 2.4859 0.3810 N 0 0 0 0 0 0 2.2976 2.2632 1.4904 C 0 0 0 0 0 0 3.0177 1.0583 1.6312 C 0 0 0 0 0 0 3.7795 0.8117 2.7898 C 0 0 0 0 0 0 3.8419 1.7684 3.8252 C 0 0 0 0 0 0 3.1302 2.9799 3.6760 C 0 0 0 0 0 0 2.3610 3.2329 2.5207 C 0 0 0 0 0 0 1.6866 4.4211 2.4294 O 0 0 0 0 0 0 4.6546 1.4972 5.0637 C 0 0 0 0 0 0 4.6936 2.3603 5.9694 O 0 0 0 0 0 0 -6.0319 6.3645 3.9615 C 0 0 0 0 0 0 -5.7342 6.3061 5.2623 C 0 0 0 0 0 0 -6.4992 5.8995 6.3386 N 0 0 0 0 0 0 -7.6612 5.1705 6.0388 O 0 0 0 0 0 0 -2.5389 6.5362 6.7207 H 0 0 0 0 0 0 -4.0508 6.7475 7.5918 H 0 0 0 0 0 0 -3.6556 5.1880 6.8620 H 0 0 0 0 0 0 -3.2910 8.6870 5.3683 H 0 0 0 0 0 0 -5.0014 8.7618 5.7529 H 0 0 0 0 0 0 -3.7824 8.7749 3.0619 H 0 0 0 0 0 0 -5.4955 8.8992 3.4344 H 0 0 0 0 0 0 -1.9576 6.3452 2.7494 H 0 0 0 0 0 0 -2.0090 7.6302 3.9175 H 0 0 0 0 0 0 -1.5061 6.0329 4.4085 H 0 0 0 0 0 0 -4.6721 4.1634 4.3347 H 0 0 0 0 0 0 -2.9747 4.1705 4.7162 H 0 0 0 0 0 0 -3.1908 4.8019 1.9931 H 0 0 0 0 0 0 -3.7463 1.8131 3.9162 H 0 0 0 0 0 0 -2.4628 -0.2615 3.5071 H 0 0 0 0 0 0 -0.7277 -0.3125 1.7355 H 0 0 0 0 0 0 1.1871 3.4419 0.3636 H 0 0 0 0 0 0 2.9915 0.3149 0.8496 H 0 0 0 0 0 0 4.3259 -0.1141 2.8961 H 0 0 0 0 0 0 3.1783 3.7155 4.4653 H 0 0 0 0 0 0 1.0355 4.4941 1.7097 H 0 0 0 0 0 0 -6.9677 6.1353 3.4753 H 0 0 0 0 0 0 -6.0719 5.6635 7.2256 H 0 0 0 0 0 0 -7.3714 4.4427 5.5035 H 0 0 0 0 0 0 -0.0692 4.5177 0.5640 O 0 5 0 0 0 0 5.2696 0.4093 5.1534 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 1 0 0 0 2 33 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 60 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M CHG 2 60 -1 61 -1 M END > ZINC04069455 > 2_R_33_7_3_1 > 5_R_7_32_4_6 > 7_S_9_2_5_8 > 32.8638 > 0.000108312 > 1 > 2_R_33_7_3_1 > 5_R_7_32_4_6 > 7_S_9_2_5_8 $$$$ ZINC04069474 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.4784 7.2235 7.2963 C 0 0 0 0 0 0 -1.1499 7.0795 6.6146 C 0 0 0 0 0 0 -0.2723 8.1404 6.2055 C 0 0 0 0 0 0 -0.2655 9.5535 6.2781 C 0 0 0 0 0 0 0.8115 10.3003 5.7553 C 0 0 0 0 0 0 1.9056 9.6499 5.1473 C 0 0 0 0 0 0 1.9273 8.2438 5.0675 C 0 0 0 0 0 0 0.8435 7.5226 5.5911 C 0 0 0 0 0 0 0.6832 6.1582 5.6290 O 0 0 0 0 0 0 -0.5331 5.9029 6.2182 C 0 0 0 0 0 0 -0.9670 4.5053 6.3665 C 0 0 0 0 0 0 -1.9824 4.2008 6.9985 O 0 0 0 0 0 0 -0.1041 3.3799 5.7752 C 0 0 0 0 0 0 -0.7176 2.7546 4.6105 N 0 0 0 0 0 0 0.0332 2.4863 3.5266 C 0 0 0 0 0 0 0.9073 1.3829 3.6048 C 0 0 0 0 0 0 1.7307 1.0458 2.5196 C 0 0 0 0 0 0 1.6604 1.8002 1.3372 C 0 0 0 0 0 0 0.7873 2.9059 1.2405 C 0 0 0 0 0 0 -0.0127 3.2986 2.3515 C 0 0 0 0 0 0 -0.8418 4.5634 2.3147 C 0 0 0 0 0 0 -1.9117 4.5958 2.9650 O 0 0 0 0 0 0 0.7123 3.7128 -0.3731 S 0 0 0 0 0 0 -0.6850 3.9424 -0.7699 O 0 0 0 0 0 0 1.6130 3.0119 -1.3051 O 0 0 0 0 0 0 1.4176 5.2546 -0.1115 N 0 0 0 0 0 0 2.6765 5.4976 0.2953 C 0 0 0 0 0 0 3.7716 5.0671 -0.4833 C 0 0 0 0 0 0 5.0917 5.3210 -0.0619 C 0 0 0 0 0 0 5.3400 6.0175 1.1402 C 0 0 0 0 0 0 4.2418 6.4578 1.9109 C 0 0 0 0 0 0 2.9180 6.2021 1.4990 C 0 0 0 0 0 0 1.8912 6.6464 2.2862 O 0 0 0 0 0 0 6.7513 6.2864 1.5896 C 0 0 0 0 0 0 6.9403 6.9081 2.6596 O 0 0 0 0 0 0 0.7916 11.6511 5.8424 F 0 0 0 0 0 0 -2.4804 6.7257 8.2660 H 0 0 0 0 0 0 -2.7381 8.2693 7.4574 H 0 0 0 0 0 0 -3.2723 6.7770 6.6959 H 0 0 0 0 0 0 -1.0964 10.0664 6.7305 H 0 0 0 0 0 0 2.7202 10.2254 4.7317 H 0 0 0 0 0 0 2.7369 7.7189 4.5792 H 0 0 0 0 0 0 0.0450 2.6239 6.5447 H 0 0 0 0 0 0 0.8828 3.7634 5.5146 H 0 0 0 0 0 0 -1.4472 3.4025 4.2598 H 0 0 0 0 0 0 0.9467 0.7922 4.5079 H 0 0 0 0 0 0 2.4036 0.2048 2.5879 H 0 0 0 0 0 0 2.2763 1.5274 0.4934 H 0 0 0 0 0 0 0.7280 5.6979 0.5110 H 0 0 0 0 0 0 3.6069 4.5424 -1.4117 H 0 0 0 0 0 0 5.9285 4.9873 -0.6580 H 0 0 0 0 0 0 4.4305 6.9939 2.8288 H 0 0 0 0 0 0 1.0083 6.2843 2.0909 H 0 0 0 0 0 0 -0.3774 5.5900 1.7664 O 0 5 0 0 0 0 7.6978 5.8772 0.8783 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 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 40 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 54 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC04069474 > -4.89762 > 8.66797e-05 > 1 $$$$ ZINC04069479 3D Structure written by MMmdl. 65 69 0 0 1 0 999 V2000 -3.3139 -0.3444 1.8440 C 0 0 0 0 0 0 -2.2365 0.5538 1.7992 C 0 0 0 0 0 0 -0.9349 0.1058 1.4784 C 0 0 0 0 0 0 -0.6979 -1.2790 1.2079 C 0 0 0 0 0 0 -1.8145 -2.1624 1.1962 C 0 0 0 0 0 0 -3.1036 -1.6966 1.5325 C 0 0 0 0 0 0 -1.7108 -3.8863 0.6649 S 0 0 0 0 0 0 -3.0557 -4.4863 0.7133 O 0 0 0 0 0 0 -0.9285 -3.9942 -0.5758 O 0 0 0 0 0 0 -0.8032 -4.6689 1.8928 N 0 0 0 0 0 0 -1.1592 -4.8254 3.1802 C 0 0 0 0 0 0 -2.3240 -5.5497 3.5102 C 0 0 0 0 0 0 -2.6962 -5.7300 4.8564 C 0 0 0 0 0 0 -1.9065 -5.1971 5.8974 C 0 0 0 0 0 0 -0.7357 -4.4795 5.5643 C 0 0 0 0 0 0 -0.3582 -4.2904 4.2180 C 0 0 0 0 0 0 0.7855 -3.5870 3.9481 O 0 0 0 0 0 0 -2.3079 -5.3971 7.3352 C 0 0 0 0 0 0 -1.5892 -4.9197 8.2419 O 0 0 0 0 0 0 0.7039 -1.7960 0.9697 C 0 0 0 0 0 0 1.0558 -2.8798 1.4922 O 0 0 0 0 0 0 0.0800 0.9967 1.4278 N 0 0 0 0 0 0 0.0472 2.4469 1.2817 C 0 0 1 0 0 0 -0.6003 2.8380 2.0658 H 0 0 0 0 0 0 1.4601 3.0160 1.5242 C 0 0 0 0 0 0 1.5715 4.5528 1.5535 C 0 0 0 0 0 0 1.2278 5.2933 0.2437 C 0 0 0 0 0 0 1.9122 4.7355 -1.0210 C 0 0 0 0 0 0 1.3704 3.4763 -1.7203 C 0 0 0 0 0 0 2.0561 3.1155 -2.9034 C 0 0 0 0 0 0 1.6867 1.9902 -3.6608 C 0 0 0 0 0 0 0.5740 1.2130 -3.2602 C 0 0 0 0 0 0 -0.1084 1.5456 -2.0800 C 0 0 0 0 0 0 0.2815 2.6517 -1.2929 C 0 0 0 0 0 0 -0.5434 2.8748 -0.0803 C 0 0 0 0 0 0 -1.6700 3.3689 -0.1542 O 0 0 0 0 0 0 0.1514 0.1271 -3.9936 O 0 0 0 0 0 0 0.7358 0.0123 -5.2842 C 0 0 0 0 0 0 2.2390 0.3212 -5.2069 C 0 0 0 0 0 0 2.4148 1.6688 -4.7842 O 0 0 0 0 0 0 -4.3022 0.0062 2.0992 H 0 0 0 0 0 0 -2.4232 1.5932 2.0214 H 0 0 0 0 0 0 -3.9381 -2.3817 1.5369 H 0 0 0 0 0 0 0.1148 -4.2099 1.8041 H 0 0 0 0 0 0 -2.9372 -5.9783 2.7327 H 0 0 0 0 0 0 -3.5896 -6.2839 5.1054 H 0 0 0 0 0 0 -0.1277 -4.0723 6.3588 H 0 0 0 0 0 0 0.9257 -3.3299 3.0206 H 0 0 0 0 0 0 0.8991 0.5158 1.0163 H 0 0 0 0 0 0 1.8066 2.6434 2.4894 H 0 0 0 0 0 0 2.1633 2.5995 0.8013 H 0 0 0 0 0 0 0.9482 4.9425 2.3592 H 0 0 0 0 0 0 2.5970 4.8015 1.8293 H 0 0 0 0 0 0 0.1540 5.4037 0.0973 H 0 0 0 0 0 0 1.5755 6.3184 0.3750 H 0 0 0 0 0 0 1.8940 5.5253 -1.7730 H 0 0 0 0 0 0 2.9677 4.5667 -0.8026 H 0 0 0 0 0 0 2.8991 3.7019 -3.2357 H 0 0 0 0 0 0 -0.9345 0.9237 -1.7635 H 0 0 0 0 0 0 0.5748 -1.0012 -5.6516 H 0 0 0 0 0 0 0.2358 0.6918 -5.9754 H 0 0 0 0 0 0 2.7396 -0.3566 -4.5132 H 0 0 0 0 0 0 2.7063 0.1909 -6.1826 H 0 0 0 0 0 0 -3.3546 -6.0394 7.5836 O 0 5 0 0 0 0 1.5208 -1.0623 0.3663 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 22 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 43 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 44 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 64 1 0 0 0 20 21 2 0 0 0 20 65 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 40 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 38 60 1 0 0 0 38 61 1 0 0 0 39 40 1 0 0 0 39 62 1 0 0 0 39 63 1 0 0 0 M CHG 2 64 -1 65 -1 M END > ZINC04069479 > 23_S_22_35_25_24 > 17.7136 > 0.000101541 > 1 > 23_S_22_35_25_24 $$$$ ZINC04069496 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 7.4216 0.3470 -4.7962 C 0 0 0 0 0 0 6.6100 -0.0013 -3.5415 C 0 0 1 0 0 0 6.5130 -1.0868 -3.5060 H 0 0 0 0 0 0 7.3907 0.4115 -2.2765 C 0 0 0 0 0 0 8.2432 -0.3471 -1.8131 O 0 0 0 0 0 0 7.0575 1.5746 -1.6963 N 0 0 0 0 0 0 7.2890 1.9278 -0.3684 C 0 0 0 0 0 0 7.1545 1.1902 0.7474 C 0 0 0 0 0 0 7.3472 1.9401 2.0547 C 0 0 2 0 0 0 8.1952 1.5082 2.5867 H 0 0 0 0 0 0 6.0949 1.9347 2.9499 C 0 0 0 0 0 0 6.0168 3.3436 3.5358 C 0 0 0 0 0 0 6.5174 4.2360 2.4011 C 0 0 0 0 0 0 7.6334 3.4266 1.7296 C 0 0 2 0 0 0 8.6055 3.7161 2.1296 H 0 0 0 0 0 0 7.6499 3.6120 -0.0716 S 0 0 0 0 0 0 6.7540 -0.1813 0.7962 C 0 0 0 0 0 0 6.4243 -1.2857 0.9317 N 0 0 0 0 0 0 5.2673 0.5699 -3.6414 N 0 0 0 0 0 0 4.3158 0.3625 -2.7010 C 0 0 0 0 0 0 3.9571 -0.9674 -2.3921 C 0 0 0 0 0 0 3.0393 -1.2427 -1.3663 C 0 0 0 0 0 0 2.5123 -0.1872 -0.6050 C 0 0 0 0 0 0 2.8720 1.1473 -0.8886 C 0 0 0 0 0 0 3.7280 1.4520 -1.9840 C 0 0 0 0 0 0 4.0215 2.8841 -2.3677 C 0 0 0 0 0 0 5.1607 3.1511 -2.8198 O 0 0 0 0 0 0 2.3287 2.3879 0.3052 S 0 0 0 0 0 0 1.5408 1.7290 1.3608 O 0 0 0 0 0 0 3.4638 3.2395 0.6929 O 0 0 0 0 0 0 1.2299 3.3856 -0.5548 N 0 0 0 0 0 0 0.0376 3.0238 -1.0609 C 0 0 0 0 0 0 -0.9803 2.5483 -0.2077 C 0 0 0 0 0 0 -2.2376 2.1860 -0.7286 C 0 0 0 0 0 0 -2.5026 2.3003 -2.1099 C 0 0 0 0 0 0 -1.4834 2.7831 -2.9611 C 0 0 0 0 0 0 -0.2198 3.1440 -2.4479 C 0 0 0 0 0 0 0.7343 3.6068 -3.3147 O 0 0 0 0 0 0 -3.8514 1.9178 -2.6598 C 0 0 0 0 0 0 -4.0642 2.0321 -3.8878 O 0 0 0 0 0 0 6.9296 -0.0251 -5.6948 H 0 0 0 0 0 0 7.5415 1.4261 -4.9029 H 0 0 0 0 0 0 8.4172 -0.0966 -4.7562 H 0 0 0 0 0 0 6.4188 2.2014 -2.2102 H 0 0 0 0 0 0 6.1266 1.1603 3.7168 H 0 0 0 0 0 0 5.1996 1.7604 2.3483 H 0 0 0 0 0 0 6.6757 3.4292 4.4002 H 0 0 0 0 0 0 5.0058 3.6051 3.8517 H 0 0 0 0 0 0 6.8551 5.2129 2.7464 H 0 0 0 0 0 0 5.7014 4.4044 1.6948 H 0 0 0 0 0 0 5.3286 1.5944 -3.7423 H 0 0 0 0 0 0 4.3873 -1.7886 -2.9455 H 0 0 0 0 0 0 2.7702 -2.2629 -1.1383 H 0 0 0 0 0 0 1.8515 -0.4024 0.2215 H 0 0 0 0 0 0 1.8334 3.8123 -1.2714 H 0 0 0 0 0 0 -0.8075 2.4655 0.8541 H 0 0 0 0 0 0 -3.0151 1.8219 -0.0729 H 0 0 0 0 0 0 -1.6841 2.8734 -4.0185 H 0 0 0 0 0 0 1.6344 3.6951 -2.9591 H 0 0 0 0 0 0 3.1071 3.7375 -2.3361 O 0 5 0 0 0 0 -4.7258 1.4959 -1.8679 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 3 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 60 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 37 2 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 39 1 0 0 0 36 37 1 0 0 0 36 58 1 0 0 0 37 38 1 0 0 0 38 59 1 0 0 0 39 40 2 0 0 0 39 61 1 0 0 0 M CHG 2 60 -1 61 -1 M END > ZINC04069496 > 2_S_19_4_1_3 > 9_S_14_8_11_10 > 14_S_16_9_13_15 > -17.8963 > 9.0333e-05 > 1 > 2_S_19_4_1_3 > 9_S_14_8_11_10 > 14_S_16_9_13_15 $$$$ ZINC04069520 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.7123 -1.2711 0.0903 C 0 0 0 0 0 0 4.0649 -0.9650 1.2968 C 0 0 0 0 0 0 3.0428 0.0097 1.3502 C 0 0 0 0 0 0 2.6800 0.7251 0.1619 C 0 0 0 0 0 0 3.2870 0.3388 -1.0675 C 0 0 0 0 0 0 4.3102 -0.6327 -1.0927 C 0 0 0 0 0 0 2.7091 0.9148 -2.6851 S 0 0 0 0 0 0 3.5203 0.2770 -3.7377 O 0 0 0 0 0 0 1.2439 0.8136 -2.7668 O 0 0 0 0 0 0 3.0737 2.5916 -2.7640 N 0 0 0 0 0 0 4.2580 3.1860 -2.9932 C 0 0 0 0 0 0 4.9740 2.9162 -4.1787 C 0 0 0 0 0 0 6.1781 3.5917 -4.4575 C 0 0 0 0 0 0 6.6855 4.5567 -3.5615 C 0 0 0 0 0 0 5.9699 4.8195 -2.3704 C 0 0 0 0 0 0 4.7628 4.1446 -2.0823 C 0 0 0 0 0 0 4.0933 4.4474 -0.9254 O 0 0 0 0 0 0 7.9575 5.2978 -3.8853 C 0 0 0 0 0 0 8.3824 6.1663 -3.0902 O 0 0 0 0 0 0 1.7296 1.9008 0.1979 C 0 0 0 0 0 0 2.0410 2.9462 -0.4266 O 0 0 0 0 0 0 2.4326 0.2423 2.5325 N 0 0 0 0 0 0 2.8282 -0.1119 3.8995 C 0 0 1 0 0 0 3.9162 -0.0895 3.9580 H 0 0 0 0 0 0 2.2828 0.9228 4.9056 C 0 0 0 0 0 0 2.9578 2.2875 4.8674 C 0 0 0 0 0 0 3.9066 2.6351 5.8516 C 0 0 0 0 0 0 4.5253 3.9005 5.8220 C 0 0 0 0 0 0 4.2042 4.8203 4.8055 C 0 0 0 0 0 0 3.2680 4.4727 3.8134 C 0 0 0 0 0 0 2.6422 3.2114 3.8478 C 0 0 0 0 0 0 4.7941 6.0406 4.7939 F 0 0 0 0 0 0 2.3940 -1.5360 4.3072 C 0 0 0 0 0 0 1.2064 -1.7111 4.6643 O 0 0 0 0 0 0 5.4861 -2.0223 0.0737 H 0 0 0 0 0 0 4.3506 -1.5026 2.1895 H 0 0 0 0 0 0 4.7687 -0.9083 -2.0296 H 0 0 0 0 0 0 2.6003 2.9621 -1.9224 H 0 0 0 0 0 0 4.5932 2.2036 -4.8933 H 0 0 0 0 0 0 6.7174 3.3869 -5.3704 H 0 0 0 0 0 0 6.3537 5.5568 -1.6809 H 0 0 0 0 0 0 3.3201 3.8957 -0.7156 H 0 0 0 0 0 0 1.5455 0.7375 2.4334 H 0 0 0 0 0 0 1.2106 1.0505 4.7495 H 0 0 0 0 0 0 2.3774 0.5218 5.9157 H 0 0 0 0 0 0 4.1622 1.9252 6.6238 H 0 0 0 0 0 0 5.2514 4.1663 6.5733 H 0 0 0 0 0 0 3.0318 5.1626 3.0167 H 0 0 0 0 0 0 1.9327 2.9450 3.0742 H 0 0 0 0 0 0 8.5549 5.0323 -4.9553 O 0 5 0 0 0 0 0.7012 1.8558 0.9088 O 0 5 0 0 0 0 3.2804 -2.4210 4.3220 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 22 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 37 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 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 33 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 M CHG 3 50 -1 51 -1 52 -1 M END > ZINC04069520 > 23_S_22_33_25_24 > 28.9579 > 5.48725e-05 > 1 > 23_S_22_33_25_24 $$$$ ZINC04069531 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -1.7919 8.2032 8.8256 C 0 0 0 0 0 0 -0.7512 9.1139 9.0748 C 0 0 0 0 0 0 0.3105 9.2297 8.1592 C 0 0 0 0 0 0 0.3464 8.4436 6.9871 C 0 0 0 0 0 0 -0.7120 7.5241 6.7293 C 0 0 0 0 0 0 -1.7694 7.4158 7.6602 C 0 0 0 0 0 0 -0.7781 6.6466 5.4786 C 0 0 0 0 0 0 0.2308 5.4898 5.4726 C 0 0 0 0 0 0 0.0867 4.6710 4.2798 N 0 0 0 0 0 0 1.0255 4.0010 3.5791 C 0 0 0 0 0 0 2.2518 3.6924 4.2100 C 0 0 0 0 0 0 3.2533 2.9839 3.5291 C 0 0 0 0 0 0 3.0182 2.5399 2.2191 C 0 0 0 0 0 0 1.7960 2.8264 1.5744 C 0 0 0 0 0 0 0.7969 3.6088 2.2214 C 0 0 0 0 0 0 -0.4401 4.0545 1.4703 C 0 0 0 0 0 0 -1.5298 4.1420 2.0799 O 0 0 0 0 0 0 1.5707 2.0775 -0.0543 S 0 0 0 0 0 0 0.2381 1.4655 -0.1630 O 0 0 0 0 0 0 2.7573 1.2675 -0.3808 O 0 0 0 0 0 0 1.5970 3.4041 -1.1420 N 0 0 0 0 0 0 2.6232 4.2489 -1.3446 C 0 0 0 0 0 0 3.8613 3.7601 -1.8117 C 0 0 0 0 0 0 4.9446 4.6365 -2.0140 C 0 0 0 0 0 0 4.8054 6.0179 -1.7635 C 0 0 0 0 0 0 3.5597 6.5082 -1.3151 C 0 0 0 0 0 0 2.4729 5.6360 -1.1025 C 0 0 0 0 0 0 1.2942 6.1632 -0.6465 O 0 0 0 0 0 0 5.9670 6.9509 -1.9723 C 0 0 0 0 0 0 5.8178 8.1667 -1.7178 O 0 0 0 0 0 0 1.5458 8.6119 6.0622 C 0 0 0 0 0 0 1.2012 9.0416 4.7237 N 0 0 0 0 0 0 1.7123 8.4368 3.5731 C 0 0 0 0 0 0 2.8983 7.7620 3.5737 N 0 0 0 0 0 0 2.8799 7.2974 2.3276 C 0 0 0 0 0 0 1.7972 7.6654 1.6470 N 0 0 0 0 0 0 1.5433 7.3598 0.7036 H 0 0 0 0 0 0 1.0210 8.4387 2.4417 N 0 0 0 0 0 0 -2.6097 8.1079 9.5241 H 0 0 0 0 0 0 -0.7647 9.7223 9.9666 H 0 0 0 0 0 0 1.1075 9.9302 8.3604 H 0 0 0 0 0 0 -2.5773 6.7217 7.4779 H 0 0 0 0 0 0 -0.6614 7.2562 4.5848 H 0 0 0 0 0 0 -1.7822 6.2300 5.3912 H 0 0 0 0 0 0 0.0878 4.8616 6.3519 H 0 0 0 0 0 0 1.2457 5.8775 5.5134 H 0 0 0 0 0 0 -0.7790 4.7528 3.7247 H 0 0 0 0 0 0 2.4376 3.9988 5.2277 H 0 0 0 0 0 0 4.1899 2.7635 4.0179 H 0 0 0 0 0 0 3.7752 1.9654 1.7066 H 0 0 0 0 0 0 0.7354 3.9016 -0.8773 H 0 0 0 0 0 0 3.9899 2.7088 -2.0185 H 0 0 0 0 0 0 5.8941 4.2587 -2.3650 H 0 0 0 0 0 0 3.4533 7.5681 -1.1340 H 0 0 0 0 0 0 0.6251 5.5129 -0.3502 H 0 0 0 0 0 0 2.2295 9.3537 6.4743 H 0 0 0 0 0 0 2.1131 7.6828 6.0380 H 0 0 0 0 0 0 0.2555 9.3602 4.5949 H 0 0 0 0 0 0 3.6513 6.6678 1.9061 H 0 0 0 0 0 0 -0.3237 4.4482 0.2842 O 0 5 0 0 0 0 7.0500 6.4797 -2.3884 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 13 14 2 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 60 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 61 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 38 2 0 0 0 33 34 1 0 0 0 34 35 2 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 M CHG 2 60 -1 61 -1 M END > ZINC04069531 > -73.1606 > 5.27846e-05 > 1 $$$$ ZINC04069618 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.4378 -3.1646 -3.7353 C 0 0 0 0 0 0 4.2001 -3.2504 -2.5607 C 0 0 0 0 0 0 4.4859 -2.1035 -1.7794 C 0 0 0 0 0 0 4.0313 -0.8208 -2.2328 C 0 0 0 0 0 0 3.1711 -0.7690 -3.3672 C 0 0 0 0 0 0 2.9021 -1.9287 -4.1226 C 0 0 0 0 0 0 2.2419 0.7107 -3.8431 S 0 0 0 0 0 0 1.6409 1.3429 -2.6591 O 0 0 0 0 0 0 1.3711 0.3794 -4.9854 O 0 0 0 0 0 0 3.4031 1.8187 -4.4476 N 0 0 0 0 0 0 4.0560 1.7593 -5.6206 C 0 0 0 0 0 0 3.3361 1.8096 -6.8326 C 0 0 0 0 0 0 4.0123 1.7889 -8.0675 C 0 0 0 0 0 0 5.4213 1.7255 -8.1142 C 0 0 0 0 0 0 6.1400 1.6747 -6.8971 C 0 0 0 0 0 0 5.4689 1.6925 -5.6544 C 0 0 0 0 0 0 6.2065 1.6499 -4.5004 O 0 0 0 0 0 0 6.1358 1.7215 -9.4410 C 0 0 0 0 0 0 7.3864 1.6795 -9.4647 O 0 0 0 0 0 0 4.4771 0.4645 -1.5780 C 0 0 0 0 0 0 4.5742 0.5243 -0.3339 O 0 0 0 0 0 0 5.1711 -2.2636 -0.6178 N 0 0 0 0 0 0 5.3719 -3.4869 0.1569 C 0 0 1 0 0 0 5.7701 -4.2295 -0.5337 H 0 0 0 0 0 0 6.4415 -3.3598 1.2623 C 0 0 0 0 0 0 6.6475 -4.7297 1.9605 C 0 0 2 0 0 0 6.9810 -5.4440 1.2087 H 0 0 0 0 0 0 5.3183 -5.2403 2.5594 C 0 0 0 0 0 0 4.2285 -5.3487 1.4834 C 0 0 0 0 0 0 4.0352 -4.0280 0.7216 C 0 0 1 0 0 0 3.3310 -4.1878 -0.0924 H 0 0 0 0 0 0 3.1693 -2.6965 1.9310 Br 0 0 0 0 0 0 7.7778 -4.7011 3.0058 C 0 0 0 0 0 0 8.8729 -4.2137 2.6535 O 0 0 0 0 0 0 3.2366 -4.0503 -4.3176 H 0 0 0 0 0 0 4.5668 -4.2219 -2.2722 H 0 0 0 0 0 0 2.2673 -1.8690 -4.9935 H 0 0 0 0 0 0 4.0440 1.9210 -3.6432 H 0 0 0 0 0 0 2.2593 1.8758 -6.8209 H 0 0 0 0 0 0 3.4568 1.8306 -8.9927 H 0 0 0 0 0 0 7.2185 1.6265 -6.9277 H 0 0 0 0 0 0 5.7119 1.5795 -3.6660 H 0 0 0 0 0 0 5.2035 -1.3828 -0.0871 H 0 0 0 0 0 0 7.3836 -3.0195 0.8302 H 0 0 0 0 0 0 6.1526 -2.6067 1.9962 H 0 0 0 0 0 0 5.4674 -6.2131 3.0290 H 0 0 0 0 0 0 4.9987 -4.5651 3.3544 H 0 0 0 0 0 0 4.5130 -6.1281 0.7765 H 0 0 0 0 0 0 3.2869 -5.6635 1.9325 H 0 0 0 0 0 0 5.4544 1.7669 -10.4924 O 0 5 0 0 0 0 4.8247 1.4203 -2.3165 O 0 5 0 0 0 0 7.5689 -5.2425 4.1164 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 22 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 37 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 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 33 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 33 34 2 0 0 0 33 52 1 0 0 0 M CHG 3 50 -1 51 -1 52 -1 M END > ZINC04069618 > 23_S_22_30_25_24 > 26_S_33_25_28_27 > 30_R_32_23_29_31 > 18.9109 > 9.80763e-05 > 1 > 23_S_22_30_25_24 > 26_S_33_25_28_27 > 30_R_32_23_29_31 $$$$ ZINC04069715 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.4574 7.4567 3.1528 C 0 0 0 0 0 0 -0.3541 7.4451 4.3553 N 0 0 0 0 0 0 -0.3178 6.4555 5.3459 C 0 0 0 0 0 0 -1.1789 6.4616 6.4001 C 0 0 0 0 0 0 -2.1895 7.5068 6.5429 C 0 0 0 0 0 0 -2.9824 7.5766 7.4885 O 0 0 0 0 0 0 -2.1751 8.4932 5.5341 N 0 0 0 0 0 0 -1.2625 8.5205 4.4643 C 0 0 0 0 0 0 -1.2536 9.4662 3.6715 O 0 0 0 0 0 0 -3.1281 9.5838 5.6125 C 0 0 0 0 0 0 -1.0811 5.4483 7.4146 N 0 3 0 0 0 0 -0.1874 5.5530 8.2532 O 0 0 0 0 0 0 -1.9126 4.5454 7.4348 O 0 5 0 0 0 0 0.7817 5.4006 5.2318 C 0 0 0 0 0 0 0.2950 4.2242 4.5388 N 0 0 0 0 0 0 1.0823 3.4863 3.7341 C 0 0 0 0 0 0 2.2104 2.8614 4.3047 C 0 0 0 0 0 0 3.0733 2.0882 3.5126 C 0 0 0 0 0 0 2.7954 1.9201 2.1462 C 0 0 0 0 0 0 1.6677 2.5360 1.5605 C 0 0 0 0 0 0 0.8066 3.3624 2.3372 C 0 0 0 0 0 0 -0.3236 4.1423 1.6992 C 0 0 0 0 0 0 -1.3500 4.3743 2.3795 O 0 0 0 0 0 0 1.3844 2.1722 -0.1844 S 0 0 0 0 0 0 -0.0292 1.8439 -0.4221 O 0 0 0 0 0 0 2.4248 1.2436 -0.6600 O 0 0 0 0 0 0 1.6939 3.6645 -0.9726 N 0 0 0 0 0 0 2.8601 4.3348 -0.9591 C 0 0 0 0 0 0 4.0109 3.7545 -1.5322 C 0 0 0 0 0 0 5.2415 4.4390 -1.5131 C 0 0 0 0 0 0 5.3420 5.7187 -0.9268 C 0 0 0 0 0 0 4.1848 6.3036 -0.3660 C 0 0 0 0 0 0 2.9494 5.6231 -0.3774 C 0 0 0 0 0 0 1.8615 6.2316 0.1890 O 0 0 0 0 0 0 6.6620 6.4426 -0.9015 C 0 0 0 0 0 0 6.7270 7.5728 -0.3678 O 0 0 0 0 0 0 -0.1611 7.7616 2.3053 H 0 0 0 0 0 0 1.2842 8.1477 3.3186 H 0 0 0 0 0 0 0.8120 6.4538 2.9329 H 0 0 0 0 0 0 -3.4965 9.7913 4.6059 H 0 0 0 0 0 0 -3.9797 9.3067 6.2338 H 0 0 0 0 0 0 -2.5944 10.4402 6.0260 H 0 0 0 0 0 0 1.1478 5.1057 6.2141 H 0 0 0 0 0 0 1.6631 5.8010 4.7298 H 0 0 0 0 0 0 -0.5310 4.4321 3.9428 H 0 0 0 0 0 0 2.4162 2.9761 5.3585 H 0 0 0 0 0 0 3.9404 1.6188 3.9516 H 0 0 0 0 0 0 3.4513 1.3141 1.5393 H 0 0 0 0 0 0 0.9163 4.2453 -0.6300 H 0 0 0 0 0 0 3.9570 2.7785 -1.9897 H 0 0 0 0 0 0 6.1225 3.9894 -1.9477 H 0 0 0 0 0 0 4.2584 7.2844 0.0803 H 0 0 0 0 0 0 1.0707 5.6762 0.3014 H 0 0 0 0 0 0 -0.1421 4.6892 0.5868 O 0 5 0 0 0 0 7.6618 5.8882 -1.4140 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 8 1 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 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 54 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 35 36 2 0 0 0 35 55 1 0 0 0 M CHG 4 11 1 13 -1 54 -1 55 -1 M END > ZINC04069715 > -22.8597 > 9.88156e-05 > 1 $$$$ ZINC04069716 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.7419 -1.1772 0.2383 C 0 0 0 0 0 0 4.0407 -0.8873 1.4179 C 0 0 0 0 0 0 2.9760 0.0480 1.4401 C 0 0 0 0 0 0 2.6277 0.7266 0.2231 C 0 0 0 0 0 0 3.2905 0.3529 -0.9815 C 0 0 0 0 0 0 4.3542 -0.5715 -0.9637 C 0 0 0 0 0 0 2.7499 0.8932 -2.6248 S 0 0 0 0 0 0 3.6176 0.2683 -3.6396 O 0 0 0 0 0 0 1.2930 0.7448 -2.7594 O 0 0 0 0 0 0 3.0715 2.5783 -2.7066 N 0 0 0 0 0 0 4.2521 3.1921 -2.9000 C 0 0 0 0 0 0 4.9994 2.9416 -4.0702 C 0 0 0 0 0 0 6.2081 3.6242 -4.3082 C 0 0 0 0 0 0 6.6891 4.5774 -3.3855 C 0 0 0 0 0 0 5.9398 4.8240 -2.2117 C 0 0 0 0 0 0 4.7276 4.1418 -1.9645 C 0 0 0 0 0 0 4.0279 4.4260 -0.8211 O 0 0 0 0 0 0 7.9706 5.3210 -3.6623 C 0 0 0 0 0 0 8.3730 6.1785 -2.8438 O 0 0 0 0 0 0 1.6301 1.8569 0.1865 C 0 0 0 0 0 0 1.9608 2.9222 -0.3943 O 0 0 0 0 0 0 2.3173 0.2490 2.6115 N 0 0 0 0 0 0 2.6973 -0.0569 3.9942 C 0 0 1 0 0 0 3.3172 -0.9492 3.9949 H 0 0 0 0 0 0 3.5415 1.0774 4.5970 C 0 0 0 0 0 0 5.3774 1.1751 3.8155 Br 0 0 0 0 0 0 1.5376 -0.3262 4.9209 C 0 0 0 0 0 0 0.4142 0.4068 4.9747 N 0 5 0 0 0 0 -0.2582 -0.1182 6.0110 N 0 0 0 0 0 0 0.4569 -1.1053 6.5617 N 0 0 0 0 0 0 1.6121 -1.2470 5.8986 N 0 0 0 0 0 0 5.5548 -1.8860 0.2536 H 0 0 0 0 0 0 4.3496 -1.4039 2.3109 H 0 0 0 0 0 0 4.8591 -0.8315 -1.8813 H 0 0 0 0 0 0 2.5639 2.9447 -1.8831 H 0 0 0 0 0 0 4.6406 2.2350 -4.8021 H 0 0 0 0 0 0 6.7728 3.4322 -5.2084 H 0 0 0 0 0 0 6.3029 5.5527 -1.5021 H 0 0 0 0 0 0 3.2448 3.8777 -0.6400 H 0 0 0 0 0 0 1.4209 0.7397 2.5333 H 0 0 0 0 0 0 3.0359 2.0338 4.4650 H 0 0 0 0 0 0 3.6491 0.9094 5.6681 H 0 0 0 0 0 0 8.5998 5.0669 -4.7167 O 0 5 0 0 0 0 0.5289 1.7335 0.7604 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 22 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 34 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 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 27 31 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 M CHG 3 28 -1 43 -1 44 -1 M END > ZINC04069716 > 23_R_22_25_27_24 > 34.0218 > 6.34552e-05 > 1 > 23_R_22_25_27_24 $$$$ ZINC04069718 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.2033 3.1441 3.8747 C 0 0 0 0 0 0 2.3068 4.1168 4.3428 C 0 0 0 0 0 0 1.2275 4.5607 3.5433 C 0 0 0 0 0 0 1.0595 4.0327 2.2215 C 0 0 0 0 0 0 1.9221 2.9790 1.8025 C 0 0 0 0 0 0 2.9982 2.5628 2.6146 C 0 0 0 0 0 0 1.6295 1.9857 0.3169 S 0 0 0 0 0 0 0.2161 1.5853 0.2441 O 0 0 0 0 0 0 2.6656 0.9412 0.2293 O 0 0 0 0 0 0 1.9037 3.0302 -1.0167 N 0 0 0 0 0 0 3.0793 3.4857 -1.4831 C 0 0 0 0 0 0 4.0623 2.5807 -1.9356 C 0 0 0 0 0 0 5.2742 3.0522 -2.4763 C 0 0 0 0 0 0 5.5231 4.4372 -2.5825 C 0 0 0 0 0 0 4.5374 5.3418 -2.1246 C 0 0 0 0 0 0 3.3206 4.8769 -1.5789 C 0 0 0 0 0 0 2.3894 5.7908 -1.1602 O 0 0 0 0 0 0 6.8128 4.9319 -3.1849 C 0 0 0 0 0 0 7.0096 6.1638 -3.2871 O 0 0 0 0 0 0 0.0217 4.5844 1.2719 C 0 0 0 0 0 0 -1.1000 4.9174 1.7142 O 0 0 0 0 0 0 0.3756 5.4711 4.0681 N 0 0 0 0 0 0 0.1471 5.7477 5.4902 C 0 0 0 0 0 0 -1.1553 6.5088 5.7909 C 0 0 1 0 0 0 -1.9921 5.9879 5.3281 H 0 0 0 0 0 0 -1.3800 6.6486 7.2750 C 0 0 0 0 0 0 -0.7642 7.5518 8.0586 N 0 5 0 0 0 0 -1.2109 7.2647 9.2892 N 0 0 0 0 0 0 -2.0423 6.2191 9.2349 N 0 0 0 0 0 0 -2.1575 5.7991 7.9679 N 0 0 0 0 0 0 -1.0851 8.3302 4.9654 Br 0 0 0 0 0 0 4.0255 2.8230 4.4954 H 0 0 0 0 0 0 2.4650 4.5293 5.3279 H 0 0 0 0 0 0 3.6538 1.7747 2.2771 H 0 0 0 0 0 0 1.2274 3.7916 -0.8414 H 0 0 0 0 0 0 3.8859 1.5176 -1.8857 H 0 0 0 0 0 0 6.0213 2.3554 -2.8264 H 0 0 0 0 0 0 4.7232 6.4028 -2.2040 H 0 0 0 0 0 0 1.6064 5.4384 -0.7039 H 0 0 0 0 0 0 -0.4097 5.6489 3.4284 H 0 0 0 0 0 0 0.1191 4.7995 6.0286 H 0 0 0 0 0 0 0.9881 6.3139 5.8913 H 0 0 0 0 0 0 7.6559 4.0914 -3.5779 O 0 5 0 0 0 0 0.3445 4.7835 0.0746 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 22 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 34 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 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 31 1 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 M CHG 3 27 -1 43 -1 44 -1 M END > ZINC04069718 > 24_S_31_26_23_25 > 34.0506 > 5.38252e-05 > 1 > 24_S_31_26_23_25 $$$$ ZINC04069732 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.8563 3.0150 -5.1428 C 0 0 0 0 0 0 -0.8521 3.1789 -3.7491 C 0 0 0 0 0 0 0.3529 3.4153 -3.0509 C 0 0 0 0 0 0 1.5808 3.5480 -3.7705 C 0 0 0 0 0 0 1.5553 3.4079 -5.1870 C 0 0 0 0 0 0 0.3469 3.1228 -5.8577 C 0 0 0 0 0 0 3.0071 3.6466 -6.2333 S 0 0 0 0 0 0 2.6322 3.4081 -7.6378 O 0 0 0 0 0 0 3.6898 4.8993 -5.8770 O 0 0 0 0 0 0 4.0642 2.3641 -5.8047 N 0 0 0 0 0 0 3.8539 1.0496 -5.9964 C 0 0 0 0 0 0 3.7563 0.5432 -7.3088 C 0 0 0 0 0 0 3.5662 -0.8340 -7.5306 C 0 0 0 0 0 0 3.4753 -1.7305 -6.4447 C 0 0 0 0 0 0 3.5649 -1.2198 -5.1300 C 0 0 0 0 0 0 3.7560 0.1590 -4.8982 C 0 0 0 0 0 0 3.8408 0.6026 -3.6040 O 0 0 0 0 0 0 3.2969 -3.2054 -6.6920 C 0 0 0 0 0 0 3.2843 -3.9915 -5.7184 O 0 0 0 0 0 0 2.8719 3.8088 -3.0370 C 0 0 0 0 0 0 3.8915 3.1467 -3.3353 O 0 0 0 0 0 0 0.3049 3.4943 -1.6989 N 0 0 0 0 0 0 0.1942 2.3413 -0.7965 C 0 0 2 0 0 0 1.4731 1.4610 -0.8101 C 0 0 0 0 0 0 2.4173 1.7202 -0.0655 O 0 0 0 0 0 0 1.5253 0.4370 -1.6732 N 0 0 0 0 0 0 0.4564 -0.1299 -2.2553 C 0 0 0 0 0 0 0.5523 -1.0776 -3.0211 O 0 0 0 0 0 0 -0.7573 0.3228 -1.8983 N 0 0 0 0 0 0 -0.9856 1.3876 -1.1194 C 0 0 0 0 0 0 -2.1328 1.6502 -0.7493 O 0 0 0 0 0 0 -0.0699 3.1696 1.0004 Br 0 0 0 0 0 0 -1.7799 2.8125 -5.6638 H 0 0 0 0 0 0 -1.7865 3.1082 -3.2110 H 0 0 0 0 0 0 0.3431 3.0075 -6.9314 H 0 0 0 0 0 0 4.2849 2.5854 -4.8223 H 0 0 0 0 0 0 3.8381 1.2080 -8.1550 H 0 0 0 0 0 0 3.4984 -1.2197 -8.5374 H 0 0 0 0 0 0 3.4871 -1.9051 -4.2986 H 0 0 0 0 0 0 3.9421 1.5646 -3.4925 H 0 0 0 0 0 0 1.1839 3.9748 -1.4402 H 0 0 0 0 0 0 2.4363 0.0530 -1.8926 H 0 0 0 0 0 0 -1.5499 -0.1904 -2.2417 H 0 0 0 0 0 0 3.1786 -3.6061 -7.8735 O 0 5 0 0 0 0 2.8281 4.5570 -2.0367 O 0 5 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 22 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 35 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 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 43 1 0 0 0 30 31 2 0 0 0 M CHG 2 44 -1 45 -1 M END > ZINC04069732 > -95.9057 > 0.000150043 > 1 > 23_ANS_22_24_30_32 $$$$ ZINC04096045 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -9.6888 4.4407 -1.9924 C 0 0 0 0 0 0 -8.9465 4.4288 -0.7960 C 0 0 0 0 0 0 -8.3086 3.2434 -0.3618 C 0 0 0 0 0 0 -8.4453 2.0665 -1.1366 C 0 0 0 0 0 0 -9.1845 2.0834 -2.3342 C 0 0 0 0 0 0 -9.7955 3.2768 -2.7807 C 0 0 0 0 0 0 -10.5759 3.3093 -4.0644 C 0 0 0 0 0 0 -11.5676 4.0314 -4.1792 O 0 0 0 0 0 0 -10.0735 2.5456 -5.0309 N 0 0 0 0 0 0 -10.7389 2.0666 -6.2261 C 0 0 1 0 0 0 -11.7706 2.4166 -6.2833 H 0 0 0 0 0 0 -9.9348 2.5000 -7.4779 C 0 0 0 0 0 0 -9.8491 4.0345 -7.6659 C 0 0 0 0 0 0 -9.0141 4.4572 -8.8753 C 0 0 0 0 0 0 -8.0314 5.2025 -8.6611 O 0 0 0 0 0 0 -10.7257 0.5359 -6.0384 C 0 0 0 0 0 0 -9.7794 0.0551 -5.3599 O 0 0 0 0 0 0 -7.5055 3.2450 0.8177 N 0 0 0 0 0 0 -6.5057 4.3109 1.0056 C 0 0 0 0 0 0 -5.1659 3.9614 0.3774 C 0 0 0 0 0 0 -4.1119 3.8127 1.0887 N 0 0 0 0 0 0 -2.8743 3.5245 0.4846 C 0 0 0 0 0 0 -1.6707 3.3017 1.3045 C 0 0 0 0 0 0 -1.6182 3.3535 2.5347 O 0 0 0 0 0 0 -0.5499 3.0245 0.6022 N 0 0 0 0 0 0 0.2709 2.8680 1.1562 H 0 0 0 0 0 0 -0.5022 2.9583 -0.7915 C 0 0 0 0 0 0 -1.5509 3.1646 -1.5168 N 0 0 0 0 0 0 -2.7498 3.4498 -0.8691 C 0 0 0 0 0 0 -3.8252 3.6456 -1.7110 N 0 0 0 0 0 0 -5.1624 3.8349 -1.1595 C 0 0 0 0 0 0 0.7395 2.6606 -1.3037 N 0 0 0 0 0 0 -7.6879 2.3018 1.7675 C 0 0 0 0 0 0 -7.0874 2.2585 2.8416 O 0 0 0 0 0 0 -10.1732 5.3484 -2.3252 H 0 0 0 0 0 0 -8.8866 5.3406 -0.2214 H 0 0 0 0 0 0 -7.9675 1.1424 -0.8437 H 0 0 0 0 0 0 -9.2771 1.1751 -2.9185 H 0 0 0 0 0 0 -9.3717 1.8583 -4.7783 H 0 0 0 0 0 0 -8.9271 2.0845 -7.4344 H 0 0 0 0 0 0 -10.3959 2.0613 -8.3640 H 0 0 0 0 0 0 -10.8485 4.4502 -7.7837 H 0 0 0 0 0 0 -9.4201 4.5002 -6.7796 H 0 0 0 0 0 0 -6.3572 4.5261 2.0655 H 0 0 0 0 0 0 -6.8401 5.2527 0.5762 H 0 0 0 0 0 0 -3.7293 3.5033 -2.7064 H 0 0 0 0 0 0 -5.6123 4.7254 -1.5993 H 0 0 0 0 0 0 -5.7761 2.9842 -1.4547 H 0 0 0 0 0 0 1.5739 2.4724 -0.7742 H 0 0 0 0 0 0 0.8706 2.5796 -2.3019 H 0 0 0 0 0 0 -8.4641 1.5768 1.4763 H 0 0 0 0 0 0 -9.3852 4.0667 -10.0042 O 0 5 0 0 0 0 -11.6864 -0.1230 -6.4885 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 18 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 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 31 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 29 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 34 2 0 0 0 33 51 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC04096045 > 10_S_9_16_12_11 > 6.99619 > 7.70072e-05 > 1 > 10_S_9_16_12_11 $$$$ ZINC04096045 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -8.9663 3.7696 -2.0177 C 0 0 0 0 0 0 -8.8065 4.4848 -0.8151 C 0 0 0 0 0 0 -8.1616 3.8748 0.2830 C 0 0 0 0 0 0 -7.7919 2.5135 0.2146 C 0 0 0 0 0 0 -7.9597 1.8011 -0.9876 C 0 0 0 0 0 0 -8.4909 2.4426 -2.1256 C 0 0 0 0 0 0 -8.4811 1.7342 -3.4482 C 0 0 0 0 0 0 -8.7260 0.5305 -3.5315 O 0 0 0 0 0 0 -8.0786 2.5038 -4.4601 N 0 0 0 0 0 0 -7.4593 2.0524 -5.6951 C 0 0 1 0 0 0 -7.7035 1.0158 -5.9322 H 0 0 0 0 0 0 -7.8766 3.0175 -6.8311 C 0 0 0 0 0 0 -9.3816 2.9474 -7.1771 C 0 0 0 0 0 0 -9.8261 4.0741 -8.1063 C 0 0 0 0 0 0 -10.0427 3.7801 -9.3024 O 0 0 0 0 0 0 -5.9521 2.2073 -5.4214 C 0 0 0 0 0 0 -5.5655 3.2671 -4.8679 O 0 0 0 0 0 0 -7.7342 4.6686 1.3838 N 0 0 0 0 0 0 -6.3882 5.2936 1.3921 C 0 0 0 0 0 0 -5.4410 4.7401 0.3343 C 0 0 0 0 0 0 -4.7368 3.6988 0.5524 N 0 0 0 0 0 0 -4.2027 2.9624 -0.5295 C 0 0 0 0 0 0 -3.5205 1.6682 -0.2698 C 0 0 0 0 0 0 -3.1949 1.3210 0.8707 O 0 0 0 0 0 0 -3.2754 0.8200 -1.3635 N 0 0 0 0 0 0 -4.4929 2.7039 -3.7718 H 0 0 0 0 0 0 -3.5883 1.2282 -2.5542 C 0 0 0 0 0 0 -4.0625 2.4887 -2.8449 N 0 0 0 0 0 0 -4.4236 3.3326 -1.8237 C 0 0 0 0 0 0 -5.0805 4.5231 -2.0976 N 0 0 0 0 0 0 -5.5050 5.4196 -1.0372 C 0 0 0 0 0 0 -3.4828 0.4092 -3.6441 N 0 0 0 0 0 0 -8.5930 4.9160 2.3879 C 0 0 0 0 0 0 -8.3620 5.6789 3.3282 O 0 0 0 0 0 0 -9.3966 4.2592 -2.8814 H 0 0 0 0 0 0 -9.0992 5.5240 -0.7779 H 0 0 0 0 0 0 -7.2773 2.0397 1.0391 H 0 0 0 0 0 0 -7.5948 0.7863 -1.0699 H 0 0 0 0 0 0 -7.7441 3.4212 -4.2122 H 0 0 0 0 0 0 -7.6112 4.0436 -6.5685 H 0 0 0 0 0 0 -7.3041 2.7878 -7.7306 H 0 0 0 0 0 0 -9.6203 1.9874 -7.6332 H 0 0 0 0 0 0 -9.9860 3.0229 -6.2744 H 0 0 0 0 0 0 -5.9264 5.1508 2.3706 H 0 0 0 0 0 0 -6.4929 6.3695 1.2513 H 0 0 0 0 0 0 -5.4294 4.6498 -3.0471 H 0 0 0 0 0 0 -4.8536 6.2931 -1.0318 H 0 0 0 0 0 0 -6.5152 5.7690 -1.2429 H 0 0 0 0 0 0 -3.3764 -0.5815 -3.5380 H 0 0 0 0 0 0 -4.0366 0.6469 -4.4899 H 0 0 0 0 0 0 -9.5395 4.3674 2.2563 H 0 0 0 0 0 0 -9.9697 5.2094 -7.6007 O 0 5 0 0 0 0 -5.1920 1.2293 -5.5852 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 18 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 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 31 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 29 2 0 0 0 23 25 1 0 0 0 23 24 2 0 0 0 25 27 2 0 0 0 26 28 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 34 2 0 0 0 33 51 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC04096045 > 10_S_9_16_12_11 > -18.7073 > 8.81841e-05 > 1 > 10_S_9_16_12_11 $$$$ ZINC04096045 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -10.0078 3.6184 -2.0976 C 0 0 0 0 0 0 -9.1407 4.2352 -1.1759 C 0 0 0 0 0 0 -7.7365 4.0659 -1.2806 C 0 0 0 0 0 0 -7.2291 3.2515 -2.3215 C 0 0 0 0 0 0 -8.0985 2.6406 -3.2455 C 0 0 0 0 0 0 -9.4944 2.8353 -3.1503 C 0 0 0 0 0 0 -10.4323 2.2054 -4.1407 C 0 0 0 0 0 0 -11.5445 1.8093 -3.7884 O 0 0 0 0 0 0 -9.9683 2.1644 -5.3867 N 0 0 0 0 0 0 -10.4791 1.4302 -6.5270 C 0 0 1 0 0 0 -11.2327 0.7059 -6.2149 H 0 0 0 0 0 0 -11.0737 2.4050 -7.5759 C 0 0 0 0 0 0 -12.2636 3.2513 -7.0592 C 0 0 0 0 0 0 -12.8309 4.2187 -8.1002 C 0 0 0 0 0 0 -13.1921 3.7480 -9.2014 O 0 0 0 0 0 0 -9.2420 0.6640 -7.0353 C 0 0 0 0 0 0 -8.1173 1.1752 -6.7882 O 0 0 0 0 0 0 -6.8402 4.7295 -0.3828 N 0 0 0 0 0 0 -5.5762 5.2834 -0.9035 C 0 0 0 0 0 0 -4.3339 4.5917 -0.3555 C 0 0 0 0 0 0 -4.1250 3.3391 -0.5159 N 0 0 0 0 0 0 -2.9486 2.7809 0.0268 C 0 0 0 0 0 0 -2.6823 1.4065 -0.0584 C 0 0 0 0 0 0 -3.5882 0.6115 -0.6829 O 0 0 0 0 0 0 -1.5681 0.8601 0.4556 N 0 0 0 0 0 0 -4.2740 1.1850 -0.9962 H 0 0 0 0 0 0 -0.7338 1.6900 1.0494 C 0 0 0 0 0 0 -0.8429 2.9980 1.2014 N 0 0 0 0 0 0 -1.9561 3.5346 0.6908 C 0 0 0 0 0 0 -2.1297 4.8573 0.8256 N 0 0 0 0 0 0 -3.3655 5.5140 0.4053 C 0 0 0 0 0 0 0.3931 1.1274 1.5591 N 0 0 0 0 0 0 -7.1518 4.8997 0.9221 C 0 0 0 0 0 0 -6.4912 5.5813 1.7104 O 0 0 0 0 0 0 -11.0770 3.7625 -2.0224 H 0 0 0 0 0 0 -9.5795 4.8600 -0.4124 H 0 0 0 0 0 0 -6.1689 3.0805 -2.4341 H 0 0 0 0 0 0 -7.6915 2.0240 -4.0382 H 0 0 0 0 0 0 -8.9863 2.3538 -5.5608 H 0 0 0 0 0 0 -10.2920 3.0714 -7.9423 H 0 0 0 0 0 0 -11.3987 1.8296 -8.4439 H 0 0 0 0 0 0 -13.0704 2.5966 -6.7337 H 0 0 0 0 0 0 -11.9630 3.8324 -6.1886 H 0 0 0 0 0 0 -5.5377 6.3457 -0.6580 H 0 0 0 0 0 0 -5.5448 5.2500 -1.9923 H 0 0 0 0 0 0 -1.4481 5.3666 1.3630 H 0 0 0 0 0 0 -3.8728 5.9055 1.2874 H 0 0 0 0 0 0 -3.1138 6.3640 -0.2286 H 0 0 0 0 0 0 0.6012 0.2039 1.2179 H 0 0 0 0 0 0 1.1554 1.7572 1.7373 H 0 0 0 0 0 0 -8.0713 4.3625 1.2013 H 0 0 0 0 0 0 -12.9337 5.4214 -7.7679 O 0 5 0 0 0 0 -9.4160 -0.4462 -7.5802 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 18 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 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 52 1 0 0 0 16 17 2 0 0 0 16 53 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 31 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 24 26 1 0 0 0 25 27 2 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 33 34 2 0 0 0 33 51 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC04096045 > 10_S_9_16_12_11 > -118.724 > 9.78734e-05 > 1 > 10_S_9_16_12_11 $$$$ ZINC04096068 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.7088 5.5604 2.9827 C 0 0 0 0 0 0 1.8240 5.1206 3.7145 C 0 0 0 0 0 0 3.1159 5.2811 3.1858 C 0 0 0 0 0 0 3.3110 5.8702 1.9167 C 0 0 0 0 0 0 2.1781 6.3241 1.1608 C 0 0 0 0 0 0 0.8908 6.1576 1.7218 C 0 0 0 0 0 0 2.2749 6.9170 -0.2401 C 0 0 0 0 0 0 3.3844 6.9553 -0.8265 O 0 0 0 0 0 0 4.6313 6.0294 1.4169 N 0 0 0 0 0 0 5.9512 4.8283 1.3956 P 0 0 0 0 0 0 7.1104 5.3790 0.6566 O 0 0 0 0 0 0 5.2610 3.6279 0.4143 O 0 0 0 0 0 0 4.4560 4.0345 -0.6680 C 0 0 0 0 0 0 4.0983 2.9269 -1.6444 C 0 0 2 0 0 0 4.9891 2.5333 -2.1356 H 0 0 0 0 0 0 3.0734 3.4271 -2.6763 C 0 0 2 0 0 0 2.4383 4.2057 -2.2444 H 0 0 0 0 0 0 2.2242 2.2011 -2.9498 C 0 0 2 0 0 0 1.1882 2.4573 -3.1769 H 0 0 0 0 0 0 2.3326 1.4062 -1.6391 C 0 0 1 0 0 0 2.3225 0.3235 -1.7688 H 0 0 0 0 0 0 3.4638 1.8488 -0.9585 O 0 0 0 0 0 0 1.1478 1.6905 -0.7771 N 0 0 0 0 0 0 1.0407 2.5133 0.3335 C 0 0 0 0 0 0 -0.1479 2.5377 0.8877 N 0 0 0 0 0 0 -0.9015 1.6927 0.0905 C 0 0 0 0 0 0 -0.1044 1.1492 -0.9479 C 0 0 0 0 0 0 -0.5249 0.2730 -1.9066 N 0 0 0 0 0 0 -1.8201 -0.0246 -1.7633 C 0 0 0 0 0 0 -2.6861 0.4125 -0.8405 N 0 0 0 0 0 0 -2.2529 1.2775 0.1020 C 0 0 0 0 0 0 -3.1261 1.7151 1.0125 N 0 0 0 0 0 0 2.7938 1.5434 -4.0653 O 0 0 0 0 0 0 3.6858 3.8992 -3.8774 O 0 0 0 0 0 0 -0.2863 5.4328 3.3771 H 0 0 0 0 0 0 1.6962 4.6566 4.6796 H 0 0 0 0 0 0 3.9669 4.9402 3.7600 H 0 0 0 0 0 0 0.0292 6.4796 1.1558 H 0 0 0 0 0 0 4.6177 6.5173 0.5147 H 0 0 0 0 0 0 4.9454 4.8583 -1.1904 H 0 0 0 0 0 0 3.5273 4.4152 -0.2603 H 0 0 0 0 0 0 1.8703 3.0921 0.7326 H 0 0 0 0 0 0 -2.2212 -0.7095 -2.4958 H 0 0 0 0 0 0 -2.7795 2.4002 1.6707 H 0 0 0 0 0 0 -4.0947 1.4588 0.9522 H 0 0 0 0 0 0 3.3352 2.2512 -4.4195 H 0 0 0 0 0 0 4.0210 4.7650 -3.6656 H 0 0 0 0 0 0 1.2301 7.3008 -0.8151 O 0 5 0 0 0 0 6.1620 4.2531 2.7464 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 48 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 10 49 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 43 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 44 1 0 0 0 32 45 1 0 0 0 33 46 1 0 0 0 34 47 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC04096068 > 14_R_22_16_13_15 > 16_R_34_18_14_17 > 18_R_33_20_16_19 > 20_R_22_23_18_21 > 34.5561 > 8.32666e-05 > 1 > 14_R_22_16_13_15 > 16_R_34_18_14_17 > 18_R_33_20_16_19 > 20_R_22_23_18_21 $$$$ ZINC04096135 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.7355 2.7722 0.0451 C 0 0 0 0 0 0 3.0678 2.4856 1.2527 C 0 0 0 0 0 0 1.8162 1.8449 1.2222 C 0 0 0 0 0 0 1.2232 1.5117 -0.0082 C 0 0 0 0 0 0 1.8921 1.7857 -1.2149 C 0 0 0 0 0 0 3.1509 2.4242 -1.1935 C 0 0 0 0 0 0 3.8791 2.7040 -2.4971 C 0 0 2 0 0 0 3.1233 2.9279 -3.2535 H 0 0 0 0 0 0 4.7037 1.4889 -2.9326 C 0 0 0 0 0 0 5.3696 1.7740 -4.2706 C 0 0 0 0 0 0 5.5168 0.8590 -5.0850 O 0 0 0 0 0 0 5.8211 3.1777 -4.4779 C 0 0 0 0 0 0 6.5832 3.5754 -5.6093 C 0 0 0 0 0 0 7.0341 4.9060 -5.7227 C 0 0 0 0 0 0 6.7135 5.8701 -4.7350 C 0 0 0 0 0 0 5.9392 5.4698 -3.6302 C 0 0 0 0 0 0 5.4845 4.1448 -3.4948 C 0 0 0 0 0 0 4.7292 3.8401 -2.3827 O 0 0 0 0 0 0 7.0913 7.1974 -4.7709 O 0 0 0 0 0 0 7.9059 7.6344 -5.8171 C 0 0 1 0 0 0 7.4681 7.3694 -6.7824 H 0 0 0 0 0 0 8.0164 9.1606 -5.6603 C 0 0 1 0 0 0 8.4597 9.3717 -4.6847 H 0 0 0 0 0 0 8.8968 9.7027 -6.7948 C 0 0 2 0 0 0 8.4259 9.5111 -7.7606 H 0 0 0 0 0 0 10.2779 9.0334 -6.7467 C 0 0 1 0 0 0 10.8114 9.3280 -5.8416 H 0 0 0 0 0 0 10.0886 7.4861 -6.7353 C 0 0 2 0 0 0 9.6548 7.1708 -7.6856 H 0 0 0 0 0 0 9.1844 7.1053 -5.6900 O 0 0 0 0 0 0 11.4280 6.7275 -6.6166 C 0 0 0 0 0 0 11.4256 5.6221 -6.0328 O 0 0 0 0 0 0 11.0433 9.4347 -7.8710 O 0 0 0 0 0 0 8.9430 11.1007 -6.5714 O 0 0 0 0 0 0 6.7451 9.7869 -5.7589 O 0 0 0 0 0 0 6.9032 2.7054 -6.6168 O 0 0 0 0 0 0 -0.0175 0.9480 -0.0093 O 0 0 0 0 0 0 1.1749 1.5059 2.3757 O 0 0 0 0 0 0 4.7015 3.2569 0.0718 H 0 0 0 0 0 0 3.5230 2.7440 2.1977 H 0 0 0 0 0 0 1.4317 1.5188 -2.1549 H 0 0 0 0 0 0 5.4724 1.2603 -2.1949 H 0 0 0 0 0 0 4.0691 0.6087 -3.0318 H 0 0 0 0 0 0 7.6479 5.1572 -6.5756 H 0 0 0 0 0 0 5.6910 6.1959 -2.8704 H 0 0 0 0 0 0 11.7871 8.8172 -7.8449 H 0 0 0 0 0 0 8.0465 11.3196 -6.3514 H 0 0 0 0 0 0 6.1825 9.3066 -5.1665 H 0 0 0 0 0 0 6.6449 1.8096 -6.4310 H 0 0 0 0 0 0 -0.5346 1.3054 0.6980 H 0 0 0 0 0 0 0.7414 0.6712 2.2744 H 0 0 0 0 0 0 12.4334 7.2567 -7.1477 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 35 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 34 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 33 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 33 46 1 0 0 0 34 47 1 0 0 0 35 48 1 0 0 0 36 49 1 0 0 0 37 50 1 0 0 0 38 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC04096135 > 7_S_18_6_9_8 > 20_S_19_30_22_21 > 22_R_35_20_24_23 > 24_S_34_22_26_25 > 26_S_33_28_24_27 > 28_S_30_31_26_29 > 42.1615 > 9.96653e-05 > 1 > 7_S_18_6_9_8 > 20_S_19_30_22_21 > 22_R_35_20_24_23 > 24_S_34_22_26_25 > 26_S_33_28_24_27 > 28_S_30_31_26_29 $$$$ ZINC04097263 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -0.7715 0.1152 3.9824 C 0 0 0 0 0 0 -1.9748 1.0405 3.8313 C 0 0 0 0 0 0 -2.5694 1.5316 5.0039 C 0 0 0 0 0 0 -3.6979 2.3673 4.9452 C 0 0 0 0 0 0 -4.3162 2.6933 3.7113 C 0 0 0 0 0 0 -3.6463 2.2725 2.5241 C 0 0 0 0 0 0 -2.4911 1.4390 2.5677 C 0 0 0 0 0 0 -1.8363 0.9642 1.2909 C 0 0 0 0 0 0 -2.4526 0.2892 0.4633 O 0 0 0 0 0 0 -0.5499 1.2906 1.1639 N 0 0 0 0 0 0 0.4197 0.7768 0.2169 C 0 0 1 0 0 0 0.1984 -0.2719 0.0137 H 0 0 0 0 0 0 0.3832 1.5658 -1.1003 C 0 0 0 0 0 0 1.7737 0.8173 0.9336 C 0 0 0 0 0 0 1.8278 1.4720 2.0046 O 0 0 0 0 0 0 -4.0995 2.7362 1.3243 O 0 0 0 0 0 0 -5.5541 3.5466 3.7389 C 0 0 0 0 0 0 -5.7046 4.4487 4.8203 C 0 0 0 0 0 0 -6.7719 5.3588 4.8706 C 0 0 0 0 0 0 -7.7745 5.3612 3.8824 C 0 0 0 0 0 0 -7.7286 4.3922 2.8461 C 0 0 0 0 0 0 -6.6269 3.4789 2.7966 C 0 0 0 0 0 0 -6.6080 2.4848 1.8530 O 0 0 0 0 0 0 -8.8412 4.3416 1.8370 C 0 0 0 0 0 0 -8.9257 3.4337 1.0059 O 0 0 0 0 0 0 -9.8530 5.4357 1.8679 C 0 0 0 0 0 0 -10.8132 5.4749 0.8282 C 0 0 0 0 0 0 -11.8003 6.4720 0.8000 C 0 0 0 0 0 0 -11.8371 7.4393 1.8158 C 0 0 0 0 0 0 -10.8935 7.4200 2.8609 C 0 0 0 0 0 0 -9.8817 6.4147 2.9000 C 0 0 0 0 0 0 -8.8658 6.3723 4.0005 C 0 0 0 0 0 0 -8.9224 7.1474 4.9589 O 0 0 0 0 0 0 -11.0091 8.4013 3.8087 O 0 0 0 0 0 0 -12.7217 6.5046 -0.2053 O 0 0 0 0 0 0 -4.7429 4.4095 5.9951 C 0 0 1 0 0 0 -5.2587 4.7400 6.8983 H 0 0 0 0 0 0 -4.1916 2.9869 6.2359 C 0 0 1 0 0 0 -3.3669 3.0460 6.9490 H 0 0 0 0 0 0 -5.1836 2.1814 6.8352 O 0 0 0 0 0 0 -3.6700 5.3033 5.7950 O 0 0 0 0 0 0 0.1571 0.6724 3.8519 H 0 0 0 0 0 0 -0.7437 -0.3441 4.9700 H 0 0 0 0 0 0 -0.7878 -0.6948 3.2523 H 0 0 0 0 0 0 -2.1332 1.2837 5.9611 H 0 0 0 0 0 0 -0.0470 1.7417 1.9254 H 0 0 0 0 0 0 1.1282 1.1764 -1.7945 H 0 0 0 0 0 0 -0.5941 1.4941 -1.5762 H 0 0 0 0 0 0 0.6078 2.6186 -0.9294 H 0 0 0 0 0 0 -5.0563 2.7011 1.3565 H 0 0 0 0 0 0 -6.8178 6.0543 5.6984 H 0 0 0 0 0 0 -7.4070 2.4321 1.3321 H 0 0 0 0 0 0 -10.7912 4.7310 0.0434 H 0 0 0 0 0 0 -12.5981 8.2064 1.7949 H 0 0 0 0 0 0 -10.3635 8.3270 4.5058 H 0 0 0 0 0 0 -12.6097 5.8295 -0.8569 H 0 0 0 0 0 0 -4.8876 1.2857 6.7725 H 0 0 0 0 0 0 -3.1901 4.9981 5.0363 H 0 0 0 0 0 0 2.7201 0.1954 0.4110 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 45 1 0 0 0 4 38 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 14 15 2 0 0 0 14 59 1 0 0 0 16 50 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 32 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 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 35 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 41 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 40 57 1 0 0 0 41 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC04097263 > 11_S_10_14_13_12 > 36_S_41_38_18_37 > 38_S_40_36_4_39 > 30.1468 > 9.05162e-05 > 1 > 11_S_10_14_13_12 > 36_S_41_38_18_37 > 38_S_40_36_4_39 $$$$ ZINC04097265 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 -0.7769 0.0685 4.0039 C 0 0 0 0 0 0 -1.9704 1.0047 3.8419 C 0 0 0 0 0 0 -2.5784 1.4921 5.0090 C 0 0 0 0 0 0 -3.6983 2.3385 4.9396 C 0 0 0 0 0 0 -4.2956 2.6786 3.6990 C 0 0 0 0 0 0 -3.6122 2.2597 2.5188 C 0 0 0 0 0 0 -2.4641 1.4169 2.5737 C 0 0 0 0 0 0 -1.7919 0.9478 1.3039 C 0 0 0 0 0 0 -2.3977 0.2802 0.4627 O 0 0 0 0 0 0 -0.5022 1.2694 1.1998 N 0 0 0 0 0 0 0.4807 0.7569 0.2658 C 0 0 1 0 0 0 0.2584 -0.2897 0.0531 H 0 0 0 0 0 0 0.4688 1.5535 -1.0472 C 0 0 0 0 0 0 1.8230 0.7879 1.0048 C 0 0 0 0 0 0 1.8622 1.4356 2.0807 O 0 0 0 0 0 0 -4.0441 2.7348 1.3156 O 0 0 0 0 0 0 -5.5253 3.5440 3.7148 C 0 0 0 0 0 0 -5.6814 4.4409 4.7998 C 0 0 0 0 0 0 -6.7392 5.3622 4.8408 C 0 0 0 0 0 0 -7.7282 5.3807 3.8393 C 0 0 0 0 0 0 -7.6794 4.4168 2.7983 C 0 0 0 0 0 0 -6.5857 3.4932 2.7573 C 0 0 0 0 0 0 -6.5632 2.5057 1.8071 O 0 0 0 0 0 0 -8.7811 4.3816 1.7758 C 0 0 0 0 0 0 -8.8618 3.4784 0.9395 O 0 0 0 0 0 0 -9.7843 5.4845 1.8039 C 0 0 0 0 0 0 -10.7369 5.5391 0.7589 C 0 0 0 0 0 0 -11.7202 6.5399 0.7100 C 0 0 0 0 0 0 -11.7491 7.5068 1.7386 C 0 0 0 0 0 0 -10.8148 7.4722 2.7908 C 0 0 0 0 0 0 -9.8133 6.4588 2.8382 C 0 0 0 0 0 0 -8.8094 6.4031 3.9481 C 0 0 0 0 0 0 -8.8681 7.1775 4.9073 O 0 0 0 0 0 0 -10.9317 8.4522 3.7393 O 0 0 0 0 0 0 -12.5978 6.5033 -0.3513 O 0 0 0 0 0 0 -13.5882 7.5175 -0.4357 C 0 0 0 0 0 0 -4.7372 4.3841 5.9879 C 0 0 1 0 0 0 -5.2627 4.7139 6.8858 H 0 0 0 0 0 0 -4.2044 2.9543 6.2272 C 0 0 1 0 0 0 -3.3897 3.0000 6.9525 H 0 0 0 0 0 0 -5.2132 2.1551 6.8064 O 0 0 0 0 0 0 -3.6524 5.2681 5.8094 O 0 0 0 0 0 0 0.1580 0.6188 3.8910 H 0 0 0 0 0 0 -0.7674 -0.3981 4.9885 H 0 0 0 0 0 0 -0.7893 -0.7361 3.2678 H 0 0 0 0 0 0 -2.1587 1.2336 5.9708 H 0 0 0 0 0 0 -0.0101 1.7138 1.9722 H 0 0 0 0 0 0 0.6948 2.6043 -0.8668 H 0 0 0 0 0 0 1.2235 1.1650 -1.7315 H 0 0 0 0 0 0 -0.5009 1.4884 -1.5394 H 0 0 0 0 0 0 -5.0018 2.7092 1.3332 H 0 0 0 0 0 0 -6.7889 6.0535 5.6718 H 0 0 0 0 0 0 -7.3550 2.4678 1.2734 H 0 0 0 0 0 0 -10.7228 4.8016 -0.0327 H 0 0 0 0 0 0 -12.4868 8.2947 1.7464 H 0 0 0 0 0 0 -10.2918 8.3682 4.4412 H 0 0 0 0 0 0 -14.2590 7.4921 0.4241 H 0 0 0 0 0 0 -13.1387 8.5083 -0.5149 H 0 0 0 0 0 0 -14.1917 7.3574 -1.3290 H 0 0 0 0 0 0 -4.9299 1.2562 6.7327 H 0 0 0 0 0 0 -3.1656 4.9634 5.0548 H 0 0 0 0 0 0 2.7757 0.1659 0.4937 O 0 5 0 0 0 0 1 2 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 39 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 48 1 0 0 0 13 49 1 0 0 0 13 50 1 0 0 0 14 15 2 0 0 0 14 62 1 0 0 0 16 51 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 32 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 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 35 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 36 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 37 42 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 41 60 1 0 0 0 42 61 1 0 0 0 M CHG 1 62 -1 M END > ZINC04097265 > 11_S_10_14_13_12 > 37_S_42_39_18_38 > 39_S_41_37_4_40 > 33.8531 > 6.02445e-05 > 1 > 11_S_10_14_13_12 > 37_S_42_39_18_38 > 39_S_41_37_4_40 $$$$ ZINC04097579 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.0677 1.3411 2.4218 C 0 0 0 0 0 0 0.0132 0.5098 1.2729 O 0 0 0 0 0 0 0.0823 1.1038 0.0290 C 0 0 0 0 0 0 0.1255 2.5116 -0.1530 C 0 0 0 0 0 0 0.1961 3.0756 -1.4402 C 0 0 0 0 0 0 0.2237 2.2407 -2.5686 C 0 0 0 0 0 0 0.1798 0.8482 -2.3933 C 0 0 0 0 0 0 0.1103 0.2407 -1.1018 C 0 0 0 0 0 0 0.0777 -1.1909 -1.2980 C 0 0 0 0 0 0 0.1206 -1.4066 -2.6520 C 0 0 0 0 0 0 0.1855 -0.1883 -3.3030 N 0 0 0 0 0 0 0.2040 -0.1010 -4.3073 H 0 0 0 0 0 0 -0.0111 -2.2762 -0.2624 C 0 0 0 0 0 0 -1.4204 -2.8211 -0.1199 C 0 0 0 0 0 0 -1.7674 -3.8517 -0.7751 N 0 0 0 0 0 0 -3.0557 -4.3078 -0.4277 O 0 0 0 0 0 0 -3.1786 -5.4317 0.8434 S 0 0 0 0 0 0 -3.9170 -4.6915 1.8797 O 0 0 0 0 0 0 -3.9221 -6.5444 0.2374 O 0 0 0 0 0 0 -2.5472 -1.8998 0.9510 S 0 0 0 0 0 0 -1.7584 -2.0824 2.5696 C 0 0 1 0 0 0 -0.8150 -1.5398 2.5606 H 0 0 0 0 0 0 -2.6819 -1.5194 3.6671 C 0 0 1 0 0 0 -3.6162 -2.0868 3.6667 H 0 0 0 0 0 0 -1.9739 -1.6551 5.0147 C 0 0 2 0 0 0 -1.0481 -1.0762 4.9935 H 0 0 0 0 0 0 -1.6639 -3.1286 5.2812 C 0 0 1 0 0 0 -2.5936 -3.6954 5.3649 H 0 0 0 0 0 0 -0.8102 -3.6908 4.1204 C 0 0 2 0 0 0 0.1715 -3.2145 4.0962 H 0 0 0 0 0 0 -1.4981 -3.4350 2.9027 O 0 0 0 0 0 0 -0.6643 -5.2178 4.1827 C 0 0 0 0 0 0 0.1163 -5.6619 3.0909 O 0 0 0 0 0 0 -0.9988 -3.1270 6.5265 O 0 0 0 0 0 0 -2.8115 -1.1262 6.0258 O 0 0 0 0 0 0 -2.9767 -0.1426 3.4736 O 0 0 0 0 0 0 0.8155 1.9732 2.5206 H 0 0 0 0 0 0 -0.9624 1.9645 2.3993 H 0 0 0 0 0 0 -0.1248 0.7192 3.3148 H 0 0 0 0 0 0 0.1046 3.1883 0.6869 H 0 0 0 0 0 0 0.2265 4.1493 -1.5585 H 0 0 0 0 0 0 0.2737 2.6650 -3.5595 H 0 0 0 0 0 0 0.0916 -2.3450 -3.1921 H 0 0 0 0 0 0 0.6502 -3.1019 -0.5278 H 0 0 0 0 0 0 0.3514 -1.9288 0.7013 H 0 0 0 0 0 0 -0.1799 -5.5123 5.1137 H 0 0 0 0 0 0 -1.6399 -5.7058 4.1482 H 0 0 0 0 0 0 -0.4844 -5.6590 2.3266 H 0 0 0 0 0 0 -1.5072 -2.5166 7.0501 H 0 0 0 0 0 0 -3.2379 -0.3908 5.5974 H 0 0 0 0 0 0 -3.3193 -0.0742 2.5905 H 0 0 0 0 0 0 -1.7819 -5.7459 1.1998 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 11 1 0 0 0 7 8 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 10 43 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 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 2 0 0 0 17 52 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 35 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 34 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 46 1 0 0 0 32 47 1 0 0 0 33 48 1 0 0 0 34 49 1 0 0 0 35 50 1 0 0 0 36 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC04097579 > 21_S_20_31_23_22 > 23_R_36_21_25_24 > 25_S_35_23_27_26 > 27_R_34_25_29_28 > 29_R_31_27_32_30 > 20.9027 > 0.000145858 > 1 > 21_S_20_31_23_22 > 23_R_36_21_25_24 > 25_S_35_23_27_26 > 27_R_34_25_29_28 > 29_R_31_27_32_30 $$$$ ZINC04097658 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -2.1274 8.9941 4.5625 C 0 0 0 0 0 0 -1.1872 8.0814 4.0549 C 0 0 0 0 0 0 -1.5238 6.7557 3.8040 C 0 0 0 0 0 0 -2.8235 6.2694 4.0519 C 0 0 0 0 0 0 -3.7688 7.1735 4.5821 C 0 0 0 0 0 0 -3.4468 8.5324 4.8192 C 0 0 0 0 0 0 -4.4751 9.3257 5.2881 O 0 0 0 0 0 0 -4.3015 10.7062 5.2724 C 0 0 1 0 0 0 -3.8394 11.0351 4.3370 H 0 0 0 0 0 0 -5.7148 11.3109 5.4278 C 0 0 1 0 0 0 -6.1809 10.8951 6.3235 H 0 0 0 0 0 0 -5.5628 12.8309 5.5231 C 0 0 2 0 0 0 -5.1237 13.2173 4.5999 H 0 0 0 0 0 0 -4.6803 13.1810 6.7163 C 0 0 1 0 0 0 -5.1414 12.8377 7.6444 H 0 0 0 0 0 0 -3.3066 12.5039 6.5138 C 0 0 2 0 0 0 -2.8217 12.8995 5.6186 H 0 0 0 0 0 0 -3.5233 11.0976 6.3706 O 0 0 0 0 0 0 -2.3832 12.6765 7.7269 C 0 0 0 0 0 0 -1.1038 12.1694 7.4069 O 0 0 0 0 0 0 -4.6167 14.5886 6.7211 O 0 0 0 0 0 0 -6.8456 13.4033 5.6892 O 0 0 0 0 0 0 -6.5263 11.0765 4.2906 O 0 0 0 0 0 0 -5.0290 6.7524 4.8830 O 0 0 0 0 0 0 -0.3856 6.0523 3.2676 N 0 3 0 0 0 0 -0.3811 4.8782 2.7236 C 0 0 0 0 0 0 0.5855 4.3070 1.8614 C 0 0 0 0 0 0 0.3885 3.1537 1.1841 C 0 0 0 0 0 0 -0.7880 2.2056 1.3431 C 0 0 0 0 0 0 -1.7669 2.5123 0.1908 C 0 0 2 0 0 0 -2.5536 1.7584 0.2017 H 0 0 0 0 0 0 -1.0922 2.4383 -1.1181 N 0 0 0 0 0 0 0.1872 2.5688 -1.2700 C 0 0 0 0 0 0 1.1482 2.8346 -0.0861 C 0 0 0 0 0 0 0.9091 2.3940 -2.6130 C 0 0 0 0 0 0 0.2288 2.0660 -3.6151 O 0 0 0 0 0 0 -2.4661 3.8664 0.4802 C 0 0 0 0 0 0 -2.0204 4.9185 -0.0259 O 0 0 0 0 0 0 0.8036 6.9494 3.3507 C 0 0 1 0 0 0 1.3088 6.9568 2.3856 H 0 0 0 0 0 0 0.2476 8.3540 3.6959 C 0 0 0 0 0 0 1.7697 6.4757 4.4401 C 0 0 0 0 0 0 1.3888 5.5553 5.1957 O 0 0 0 0 0 0 -1.8214 10.0126 4.7450 H 0 0 0 0 0 0 -3.1088 5.2477 3.8408 H 0 0 0 0 0 0 -2.2840 13.7332 7.9796 H 0 0 0 0 0 0 -2.7832 12.1672 8.6044 H 0 0 0 0 0 0 -1.2032 11.2543 7.1786 H 0 0 0 0 0 0 -5.5023 14.8600 6.4986 H 0 0 0 0 0 0 -7.3896 12.9271 5.0686 H 0 0 0 0 0 0 -6.4350 10.1601 4.0583 H 0 0 0 0 0 0 -5.5069 7.4558 5.2920 H 0 0 0 0 0 0 -1.3065 4.3428 2.8760 H 0 0 0 0 0 0 1.4074 4.9425 1.5720 H 0 0 0 0 0 0 -0.4329 1.1776 1.2654 H 0 0 0 0 0 0 -1.2752 2.2694 2.3149 H 0 0 0 0 0 0 1.8233 3.6507 -0.3452 H 0 0 0 0 0 0 1.7598 1.9456 0.0640 H 0 0 0 0 0 0 0.3009 9.0147 2.8311 H 0 0 0 0 0 0 0.7749 8.8310 4.5246 H 0 0 0 0 0 0 2.1582 2.5349 -2.6073 O 0 5 0 0 0 0 -3.2095 3.8738 1.4901 O 0 5 0 0 0 0 2.8563 7.0822 4.5201 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 2 41 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 34 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 37 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 33 35 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 61 1 0 0 0 37 38 2 0 0 0 37 62 1 0 0 0 39 40 1 0 0 0 39 41 1 0 0 0 39 42 1 0 0 0 41 59 1 0 0 0 41 60 1 0 0 0 42 43 2 0 0 0 42 63 1 0 0 0 M CHG 4 25 1 61 -1 62 -1 63 -1 M END > ZINC04097658 > 8_S_7_18_10_9 > 10_R_23_8_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 30_S_32_37_29_31 > 39_S_25_42_41_40 > 20.806 > 7.92978e-05 > 1 > 8_S_7_18_10_9 > 10_R_23_8_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 30_S_32_37_29_31 > 39_S_25_42_41_40 $$$$ ZINC04097772 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.8751 -4.6701 4.4539 C 0 0 0 0 0 0 -3.7801 -4.3050 3.6458 C 0 0 0 0 0 0 -2.9156 -3.2765 4.0629 C 0 0 0 0 0 0 -3.1042 -2.6612 5.3176 C 0 0 0 0 0 0 -4.1654 -3.0634 6.1463 C 0 0 0 0 0 0 -5.0911 -4.0286 5.6934 C 0 0 0 0 0 0 -6.3572 -4.3229 6.4939 C 0 0 0 0 0 0 -7.1287 -3.0650 6.9751 C 0 0 2 0 0 0 -6.6448 -2.7120 7.8859 H 0 0 0 0 0 0 -8.5828 -3.4297 7.3452 C 0 0 0 0 0 0 -9.4985 -2.6270 7.0527 O 0 0 0 0 0 0 -7.0869 -2.0498 5.9649 O 0 0 0 0 0 0 -6.6853 -0.8035 6.2680 C 0 0 0 0 0 0 -6.4341 -0.3910 7.4040 O 0 0 0 0 0 0 -6.5125 0.0037 5.0490 C 0 0 0 0 0 0 -6.0953 1.2841 5.0997 C 0 0 0 0 0 0 -5.9057 2.1505 3.9274 C 0 0 0 0 0 0 -6.5333 3.4195 3.9120 C 0 0 0 0 0 0 -6.4675 4.2574 2.7725 C 0 0 0 0 0 0 -5.7840 3.8247 1.6184 C 0 0 0 0 0 0 -5.1593 2.5711 1.6336 C 0 0 0 0 0 0 -5.1811 1.7740 2.7717 C 0 0 0 0 0 0 -4.3262 0.5637 2.5060 C 0 0 1 0 0 0 -4.7677 -0.3598 2.8761 H 0 0 0 0 0 0 -4.3196 0.6183 0.9459 C 0 0 1 0 0 0 -5.2227 0.1096 0.6042 H 0 0 0 0 0 0 -4.5036 1.9976 0.5766 O 0 0 0 0 0 0 -3.1715 -0.0850 0.2316 C 0 0 0 0 0 0 -2.4415 0.5433 -0.8029 C 0 0 0 0 0 0 -1.3700 -0.1326 -1.4263 C 0 0 0 0 0 0 -1.0156 -1.4222 -0.9871 C 0 0 0 0 0 0 -1.7291 -2.0431 0.0481 C 0 0 0 0 0 0 -2.8335 -1.3954 0.6217 C 0 0 0 0 0 0 -1.3065 -3.2540 0.5177 O 0 0 0 0 0 0 0.0292 -2.1128 -1.5125 O 0 0 0 0 0 0 -2.9189 0.7587 3.1314 C 0 0 0 0 0 0 -2.4223 1.9027 3.2021 O 0 0 0 0 0 0 -5.7162 4.5799 0.4886 O 0 0 0 0 0 0 -2.2986 -1.6299 5.6999 O 0 0 0 0 0 0 -1.9306 -2.8285 3.2318 O 0 0 0 0 0 0 -5.5734 -5.4139 4.1001 H 0 0 0 0 0 0 -3.6388 -4.7725 2.6837 H 0 0 0 0 0 0 -4.3183 -2.5571 7.0884 H 0 0 0 0 0 0 -6.1034 -4.9395 7.3559 H 0 0 0 0 0 0 -7.0233 -4.9297 5.8789 H 0 0 0 0 0 0 -6.7401 -0.4656 4.1049 H 0 0 0 0 0 0 -5.8700 1.7281 6.0592 H 0 0 0 0 0 0 -7.0884 3.7466 4.7783 H 0 0 0 0 0 0 -6.9550 5.2196 2.7800 H 0 0 0 0 0 0 -2.6923 1.5491 -1.1042 H 0 0 0 0 0 0 -0.8049 0.3473 -2.2101 H 0 0 0 0 0 0 -3.3941 -1.8695 1.4130 H 0 0 0 0 0 0 -1.5175 -3.3054 1.4535 H 0 0 0 0 0 0 0.0487 -2.8977 -0.9739 H 0 0 0 0 0 0 -5.1209 4.1235 -0.0905 H 0 0 0 0 0 0 -2.2102 -1.0023 4.9609 H 0 0 0 0 0 0 -1.8857 -1.8616 3.3580 H 0 0 0 0 0 0 -8.7675 -4.5293 7.9180 O 0 5 0 0 0 0 -2.3184 -0.2764 3.5189 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 10 58 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 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 36 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 33 52 1 0 0 0 34 53 1 0 0 0 35 54 1 0 0 0 36 37 2 0 0 0 36 59 1 0 0 0 38 55 1 0 0 0 39 56 1 0 0 0 40 57 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC04097772 > 8_R_12_10_7_9 > 23_S_36_25_22_24 > 25_R_27_28_23_26 > -20.3871 > 0.00012216 > 1 > 8_R_12_10_7_9 > 23_S_36_25_22_24 > 25_R_27_28_23_26 $$$$ ZINC04098737 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 8.1436 -0.5835 8.8156 C 0 0 0 0 0 0 7.9973 0.5428 9.6506 C 0 0 0 0 0 0 8.6726 1.7338 9.3298 C 0 0 0 0 0 0 9.4858 1.8103 8.1882 C 0 0 0 0 0 0 9.6366 0.6855 7.3553 C 0 0 0 0 0 0 8.9646 -0.5157 7.6683 C 0 0 0 0 0 0 9.1239 -1.7326 6.7677 C 0 0 0 0 0 0 8.0892 -1.7961 5.6280 C 0 0 2 0 0 0 7.0970 -1.8904 6.0711 H 0 0 0 0 0 0 8.3458 -3.0516 4.7689 C 0 0 0 0 0 0 8.6079 -2.8982 3.5535 O 0 0 0 0 0 0 8.1685 -0.6047 4.8437 O 0 0 0 0 0 0 7.0970 -0.1784 4.1664 C 0 0 0 0 0 0 5.9316 -0.5195 4.3858 O 0 0 0 0 0 0 7.4883 0.7934 3.1355 C 0 0 0 0 0 0 6.5705 1.3663 2.3327 C 0 0 0 0 0 0 6.8407 2.3617 1.2740 C 0 0 0 0 0 0 8.0179 3.1470 1.3284 C 0 0 0 0 0 0 8.3010 4.0990 0.3320 C 0 0 0 0 0 0 7.4127 4.2537 -0.7415 C 0 0 0 0 0 0 6.2539 3.4686 -0.8292 C 0 0 0 0 0 0 5.9500 2.5137 0.1740 C 0 0 0 0 0 0 4.7236 1.6927 0.0900 C 0 0 0 0 0 0 3.4981 2.1509 -0.2325 C 0 0 0 0 0 0 2.2671 1.3486 -0.3393 C 0 0 0 0 0 0 2.2100 -0.0128 0.0469 C 0 0 0 0 0 0 1.0166 -0.7491 -0.0938 C 0 0 0 0 0 0 -0.1276 -0.1308 -0.6262 C 0 0 0 0 0 0 -0.0880 1.2244 -0.9926 C 0 0 0 0 0 0 1.1050 1.9586 -0.8624 C 0 0 0 0 0 0 -1.2305 1.8153 -1.4439 O 0 0 0 0 0 0 -1.2780 -0.8338 -0.8262 O 0 0 0 0 0 0 5.4673 3.6328 -1.9370 O 0 0 0 0 0 0 7.6417 5.1460 -1.7403 O 0 0 0 0 0 0 10.1155 2.9919 7.9135 O 0 0 0 0 0 0 8.5711 2.8518 10.0949 O 0 0 0 0 0 0 7.6220 -1.4998 9.0533 H 0 0 0 0 0 0 7.3694 0.4939 10.5273 H 0 0 0 0 0 0 10.2526 0.7287 6.4691 H 0 0 0 0 0 0 9.0516 -2.6366 7.3742 H 0 0 0 0 0 0 10.1288 -1.7412 6.3438 H 0 0 0 0 0 0 8.5403 1.0125 3.0438 H 0 0 0 0 0 0 5.5353 1.0936 2.4847 H 0 0 0 0 0 0 8.7103 3.0424 2.1499 H 0 0 0 0 0 0 9.1961 4.7004 0.3876 H 0 0 0 0 0 0 4.8688 0.6411 0.2890 H 0 0 0 0 0 0 3.3803 3.2102 -0.4156 H 0 0 0 0 0 0 3.0718 -0.5152 0.4609 H 0 0 0 0 0 0 0.9873 -1.7893 0.1968 H 0 0 0 0 0 0 1.1183 2.9984 -1.1541 H 0 0 0 0 0 0 -1.9759 1.4397 -0.9978 H 0 0 0 0 0 0 -1.6837 -0.5698 -1.6386 H 0 0 0 0 0 0 4.8118 2.9492 -1.9615 H 0 0 0 0 0 0 6.9117 5.0254 -2.3376 H 0 0 0 0 0 0 10.5977 2.9416 7.1021 H 0 0 0 0 0 0 9.1107 3.4887 9.6404 H 0 0 0 0 0 0 8.3197 -4.1534 5.3608 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 10 57 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 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 36 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC04098737 > 8_R_12_10_7_9 > -40.8558 > 6.14344e-05 > 1 > 8_R_12_10_7_9 $$$$ ZINC04099050 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 2.2282 -0.8753 1.2235 C 0 0 0 0 0 0 2.2272 0.6800 1.2563 C 0 0 2 0 0 0 1.5872 1.1794 2.5659 C 0 0 0 0 0 0 0.0676 0.8816 2.6096 C 0 0 0 0 0 0 -0.6928 1.4078 1.3593 C 0 0 2 0 0 0 -0.6207 2.4962 1.3902 H 0 0 0 0 0 0 -2.2024 1.1282 1.3585 C 0 0 0 0 0 0 -2.9347 1.0987 2.5701 C 0 0 0 0 0 0 -4.3223 0.8612 2.5714 C 0 0 0 0 0 0 -5.0101 0.6645 1.3609 C 0 0 0 0 0 0 -4.2959 0.7064 0.1493 C 0 0 0 0 0 0 -2.9047 0.9450 0.1362 C 0 0 0 0 0 0 -2.2017 0.9839 -1.2130 C 0 0 0 0 0 0 -0.7663 1.5218 -1.1577 C 0 0 0 0 0 0 -0.0141 0.9377 0.0439 C 0 0 1 0 0 0 -0.0955 -0.1462 -0.0311 H 0 0 0 0 0 0 1.4757 1.3313 0.0835 C 0 0 2 0 0 0 1.5018 2.4139 0.2296 H 0 0 0 0 0 0 2.3696 1.0637 -1.1314 C 0 0 0 0 0 0 3.8004 1.0966 -0.5547 C 0 0 0 0 0 0 3.6506 1.2046 0.9802 C 0 0 2 0 0 0 3.6923 2.2579 1.2662 H 0 0 0 0 0 0 4.6239 0.4605 1.7061 O 0 0 0 0 0 0 5.8636 1.0855 1.8353 C 0 0 1 0 0 0 5.7314 2.0790 2.2710 H 0 0 0 0 0 0 6.7044 0.1777 2.7625 C 0 0 1 0 0 0 6.7445 -0.8215 2.3257 H 0 0 0 0 0 0 8.1184 0.7801 2.8851 C 0 0 2 0 0 0 8.0820 1.7406 3.4017 H 0 0 0 0 0 0 8.7158 0.9610 1.4913 C 0 0 1 0 0 0 8.7864 -0.0023 0.9817 H 0 0 0 0 0 0 7.7678 1.8607 0.6599 C 0 0 2 0 0 0 7.6475 2.8281 1.1500 H 0 0 0 0 0 0 6.4995 1.2001 0.6012 O 0 0 0 0 0 0 8.3140 2.1713 -0.7489 C 0 0 0 0 0 0 7.4914 2.4829 -1.6366 O 0 0 0 0 0 0 10.0388 1.4636 1.6273 O 0 0 0 0 0 0 9.0333 -0.0706 3.5483 O 0 0 0 0 0 0 6.0927 0.1297 4.0373 O 0 0 0 0 0 0 -6.3490 0.3780 1.3649 O 0 0 0 0 0 0 -7.4327 1.6727 1.2986 S 0 0 0 0 0 0 -8.7449 1.0073 1.3198 O 0 0 0 0 0 0 -7.1288 2.4517 2.5097 O 0 0 0 0 0 0 2.6901 -1.2703 0.3195 H 0 0 0 0 0 0 2.7947 -1.2779 2.0630 H 0 0 0 0 0 0 1.2322 -1.3078 1.2861 H 0 0 0 0 0 0 2.0862 0.7302 3.4250 H 0 0 0 0 0 0 1.7370 2.2556 2.6603 H 0 0 0 0 0 0 -0.1060 -0.1889 2.7170 H 0 0 0 0 0 0 -0.3245 1.3416 3.5149 H 0 0 0 0 0 0 -2.4565 1.2656 3.5206 H 0 0 0 0 0 0 -4.8745 0.8431 3.4994 H 0 0 0 0 0 0 -4.8370 0.5633 -0.7746 H 0 0 0 0 0 0 -2.1920 -0.0346 -1.6024 H 0 0 0 0 0 0 -2.7933 1.5777 -1.9110 H 0 0 0 0 0 0 -0.7897 2.6089 -1.0723 H 0 0 0 0 0 0 -0.2572 1.2949 -2.0943 H 0 0 0 0 0 0 2.1565 0.0854 -1.5629 H 0 0 0 0 0 0 2.2305 1.8090 -1.9149 H 0 0 0 0 0 0 4.3351 0.1864 -0.8285 H 0 0 0 0 0 0 4.3845 1.9307 -0.9482 H 0 0 0 0 0 0 10.2215 1.7778 0.7272 H 0 0 0 0 0 0 9.8683 0.2283 3.1979 H 0 0 0 0 0 0 5.1961 -0.1212 3.8659 H 0 0 0 0 0 0 9.5596 2.1410 -0.9002 O 0 5 0 0 0 0 -7.1113 2.3395 0.0268 O 0 5 0 0 0 0 1 2 1 0 0 0 1 44 1 0 0 0 1 45 1 0 0 0 1 46 1 0 0 0 2 17 1 0 0 0 2 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 47 1 0 0 0 3 48 1 0 0 0 4 5 1 0 0 0 4 49 1 0 0 0 4 50 1 0 0 0 5 6 1 0 0 0 5 15 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 51 1 0 0 0 9 10 1 0 0 0 9 52 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 54 1 0 0 0 13 55 1 0 0 0 14 15 1 0 0 0 14 56 1 0 0 0 14 57 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 58 1 0 0 0 19 59 1 0 0 0 20 21 1 0 0 0 20 60 1 0 0 0 20 61 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 39 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 38 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 37 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 35 36 2 0 0 0 35 65 1 0 0 0 37 62 1 0 0 0 38 63 1 0 0 0 39 64 1 0 0 0 40 41 1 0 0 0 41 42 2 0 0 0 41 43 2 0 0 0 41 66 1 0 0 0 M CHG 2 65 -1 66 -1 M END > ZINC04099050 > 2_S_21_17_3_1 > 5_S_7_15_4_6 > 15_R_17_5_14_16 > 17_S_2_15_19_18 > 21_S_23_2_20_22 > 24_R_34_23_26_25 > 26_R_39_24_28_27 > 28_S_38_26_30_29 > 30_S_37_32_28_31 > 32_S_34_35_30_33 > 84.0645 > 7.15032e-05 > 1 > 2_S_21_17_3_1 > 5_S_7_15_4_6 > 15_R_17_5_14_16 > 17_S_2_15_19_18 > 21_S_23_2_20_22 > 24_R_34_23_26_25 > 26_R_39_24_28_27 > 28_S_38_26_30_29 > 30_S_37_32_28_31 > 32_S_34_35_30_33 $$$$ ZINC04099103 3D Structure written by MMmdl. 70 74 0 0 1 0 999 V2000 -3.9477 6.2435 1.5791 C 0 0 0 0 0 0 -3.2825 6.1765 0.1996 C 0 0 0 0 0 0 -1.8244 5.7463 0.2905 C 0 0 0 0 0 0 -0.7587 6.6392 0.5906 C 0 0 0 0 0 0 -0.9945 8.0141 0.8231 C 0 0 0 0 0 0 0.0594 8.8995 1.1117 C 0 0 0 0 0 0 1.3750 8.3913 1.2073 C 0 0 0 0 0 0 1.6177 7.0238 0.9754 C 0 0 0 0 0 0 0.5772 6.1287 0.6645 C 0 0 0 0 0 0 0.8773 4.8257 0.4541 N 0 0 0 0 0 0 -0.1459 4.0054 0.1747 C 0 0 0 0 0 0 -1.4699 4.4025 0.0926 C 0 0 0 0 0 0 -2.3457 3.2099 -0.2073 C 0 0 0 0 0 0 -1.3696 2.1171 -0.2675 N 0 0 0 0 0 0 -0.0728 2.5723 -0.0690 C 0 0 0 0 0 0 0.9715 1.7427 -0.1129 C 0 0 0 0 0 0 0.7639 0.3100 -0.3592 C 0 0 0 0 0 0 -0.5402 -0.1390 -0.4898 C 0 0 0 0 0 0 -1.6771 0.8200 -0.4882 C 0 0 0 0 0 0 -2.8602 0.5128 -0.6726 O 0 0 0 0 0 0 -0.9746 -1.6057 -0.6843 C 0 0 0 0 0 0 -0.4258 -2.4889 0.2764 O 0 0 0 0 0 0 2.0490 -0.5732 -0.4232 C 0 0 1 0 0 0 2.4322 -1.0461 1.0142 C 0 0 0 0 0 0 3.8303 -1.6780 1.1864 C 0 0 0 0 0 0 1.9695 -1.7379 -1.4572 C 0 0 0 0 0 0 1.8592 -2.9039 -1.0060 O 0 0 0 0 0 0 3.1523 0.2440 -0.8104 O 0 0 0 0 0 0 -0.2797 10.2201 1.2990 O 0 0 0 0 0 0 0.6962 11.1882 1.0538 C 0 0 1 0 0 0 1.2390 10.9532 0.1341 H 0 0 0 0 0 0 -0.0590 12.5249 0.9413 C 0 0 1 0 0 0 -0.5847 12.6959 1.8832 H 0 0 0 0 0 0 0.9553 13.6441 0.6660 C 0 0 2 0 0 0 1.4448 13.4801 -0.2955 H 0 0 0 0 0 0 2.0048 13.6778 1.7862 C 0 0 1 0 0 0 1.5408 13.9522 2.7348 H 0 0 0 0 0 0 2.6204 12.2529 1.9243 C 0 0 2 0 0 0 3.1452 11.9999 1.0015 H 0 0 0 0 0 0 1.5769 11.2903 2.1239 O 0 0 0 0 0 0 3.6858 12.1525 3.0354 C 0 0 0 0 0 0 3.9418 11.0146 3.4851 O 0 0 0 0 0 0 3.0059 14.6359 1.4850 O 0 0 0 0 0 0 0.1710 14.8216 0.5918 O 0 0 0 0 0 0 -0.9888 12.5055 -0.1316 O 0 0 0 0 0 0 -3.4419 6.9586 2.2285 H 0 0 0 0 0 0 -4.9914 6.5459 1.4962 H 0 0 0 0 0 0 -3.9182 5.2714 2.0721 H 0 0 0 0 0 0 -3.3606 7.1338 -0.3148 H 0 0 0 0 0 0 -3.8298 5.4753 -0.4300 H 0 0 0 0 0 0 -1.9902 8.4219 0.7874 H 0 0 0 0 0 0 2.2077 9.0280 1.4790 H 0 0 0 0 0 0 2.6244 6.6445 1.0557 H 0 0 0 0 0 0 -2.8601 3.3219 -1.1625 H 0 0 0 0 0 0 -3.0750 3.0422 0.5862 H 0 0 0 0 0 0 1.9513 2.1629 0.0538 H 0 0 0 0 0 0 -0.7247 -1.9361 -1.6935 H 0 0 0 0 0 0 -2.0535 -1.7331 -0.6055 H 0 0 0 0 0 0 0.4188 -2.7907 -0.1043 H 0 0 0 0 0 0 2.3555 -0.2032 1.7003 H 0 0 0 0 0 0 1.6962 -1.7627 1.3728 H 0 0 0 0 0 0 4.6278 -0.9789 0.9377 H 0 0 0 0 0 0 3.9819 -2.0039 2.2145 H 0 0 0 0 0 0 3.9471 -2.5523 0.5453 H 0 0 0 0 0 0 3.3484 0.8095 -0.0894 H 0 0 0 0 0 0 3.6840 14.4338 2.1436 H 0 0 0 0 0 0 -0.5836 14.5496 0.0848 H 0 0 0 0 0 0 -1.4433 11.6776 -0.0467 H 0 0 0 0 0 0 1.8698 -1.4455 -2.6694 O 0 5 0 0 0 0 4.2661 13.2101 3.3793 O 0 5 0 0 0 0 1 2 1 0 0 0 1 46 1 0 0 0 1 47 1 0 0 0 1 48 1 0 0 0 2 3 1 0 0 0 2 49 1 0 0 0 2 50 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 51 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 52 1 0 0 0 8 9 1 0 0 0 8 53 1 0 0 0 9 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 54 1 0 0 0 13 55 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 56 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 22 59 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 24 61 1 0 0 0 25 62 1 0 0 0 25 63 1 0 0 0 25 64 1 0 0 0 26 27 2 0 0 0 26 69 1 0 0 0 28 65 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 40 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 45 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 34 44 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 43 1 0 0 0 38 39 1 0 0 0 38 40 1 0 0 0 38 41 1 0 0 0 41 42 2 0 0 0 41 70 1 0 0 0 43 66 1 0 0 0 44 67 1 0 0 0 45 68 1 0 0 0 M CHG 2 69 -1 70 -1 M END > ZINC04099103 > 23_S_28_26_17_24 > 30_S_29_40_32_31 > 32_R_45_30_34_33 > 34_S_44_32_36_35 > 36_S_43_38_34_37 > 38_S_40_41_36_39 > 64.1704 > 7.59672e-05 > 1 > 23_S_28_26_17_24 > 30_S_29_40_32_31 > 32_R_45_30_34_33 > 34_S_44_32_36_35 > 36_S_43_38_34_37 > 38_S_40_41_36_39 $$$$ ZINC04217339 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 6.5359 3.0913 5.0754 C 0 0 0 0 0 0 6.4636 1.5854 4.8723 C 0 0 0 0 0 0 6.7827 0.7536 5.9660 C 0 0 0 0 0 0 6.7925 -0.6470 5.8385 C 0 0 0 0 0 0 6.4647 -1.2334 4.5874 C 0 0 0 0 0 0 6.1160 -0.4054 3.4966 C 0 0 0 0 0 0 6.1107 1.0062 3.6219 C 0 0 0 0 0 0 5.7990 1.8773 2.3985 C 0 0 0 0 0 0 4.4754 1.6791 1.6482 C 0 0 0 0 0 0 4.5545 1.6287 0.2400 C 0 0 0 0 0 0 3.4033 1.5755 -0.5586 C 0 0 0 0 0 0 2.1233 1.5574 0.0526 C 0 0 0 0 0 0 2.0113 1.6076 1.4708 C 0 0 0 0 0 0 3.1942 1.6659 2.2744 C 0 0 0 0 0 0 3.1177 1.7105 3.7989 C 0 0 0 0 0 0 0.6079 1.5322 2.0915 C 0 0 0 0 0 0 -0.1524 2.8615 2.2488 C 0 0 0 0 0 0 0.3697 3.8779 3.0886 C 0 0 0 0 0 0 -0.3453 5.0676 3.3406 C 0 0 0 0 0 0 -1.5965 5.2826 2.7079 C 0 0 0 0 0 0 -2.1104 4.2906 1.8531 C 0 0 0 0 0 0 -1.4152 3.0819 1.6303 C 0 0 0 0 0 0 -2.0656 2.0450 0.7301 C 0 0 0 0 0 0 -2.3412 6.4158 2.9016 O 0 0 0 0 0 0 0.3644 6.2442 4.5236 S 0 0 0 0 0 0 0.3625 5.5089 5.7978 O 0 0 0 0 0 0 1.7029 6.5453 3.9961 O 0 0 0 0 0 0 0.9914 1.4772 -0.7168 O 0 0 0 0 0 0 3.6633 1.5557 -2.3557 S 0 0 0 0 0 0 4.4323 0.3267 -2.6019 O 0 0 0 0 0 0 2.2984 1.5365 -2.9182 O 0 0 0 0 0 0 6.5137 -3.0263 4.3176 S 0 0 0 0 0 0 5.1508 -3.3715 3.8898 O 0 0 0 0 0 0 7.5497 -3.2042 3.2889 O 0 0 0 0 0 0 7.1383 -1.3855 6.9386 O 0 0 0 0 0 0 5.5742 3.5659 4.8831 H 0 0 0 0 0 0 6.8215 3.3419 6.0968 H 0 0 0 0 0 0 7.2781 3.5292 4.4082 H 0 0 0 0 0 0 7.0433 1.1869 6.9195 H 0 0 0 0 0 0 5.8716 -0.8828 2.5578 H 0 0 0 0 0 0 6.6232 1.7159 1.7031 H 0 0 0 0 0 0 5.8431 2.9368 2.6385 H 0 0 0 0 0 0 5.5033 1.6577 -0.2754 H 0 0 0 0 0 0 3.7327 2.5222 4.1784 H 0 0 0 0 0 0 2.1302 1.8777 4.2142 H 0 0 0 0 0 0 3.4797 0.7720 4.2184 H 0 0 0 0 0 0 0.0374 0.8309 1.4887 H 0 0 0 0 0 0 0.6310 1.0271 3.0533 H 0 0 0 0 0 0 1.3211 3.7736 3.5839 H 0 0 0 0 0 0 -3.0638 4.4628 1.3783 H 0 0 0 0 0 0 -2.2088 1.1054 1.2628 H 0 0 0 0 0 0 -3.0417 2.3779 0.3788 H 0 0 0 0 0 0 -1.4494 1.8615 -0.1485 H 0 0 0 0 0 0 -1.8285 6.9790 3.5055 H 0 0 0 0 0 0 1.2734 1.4972 -1.6462 H 0 0 0 0 0 0 7.0991 -2.3182 6.6652 H 0 0 0 0 0 0 -0.5739 7.3845 4.4896 O 0 5 0 0 0 0 4.4122 2.7930 -2.6272 O 0 5 0 0 0 0 6.8859 -3.5706 5.6396 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 57 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 58 1 0 0 0 32 33 2 0 0 0 32 34 2 0 0 0 32 59 1 0 0 0 35 56 1 0 0 0 M CHG 3 57 -1 58 -1 59 -1 M END > ZINC04217339 > 222.506 > 9.71729e-05 > 1 $$$$ ZINC04235536 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.7366 0.1043 0.1453 C 0 0 0 0 0 0 1.5702 1.0850 0.1767 C 0 0 0 0 0 0 0.2960 0.6791 0.0170 C 0 0 0 0 0 0 -0.8543 1.5811 0.0728 C 0 0 0 0 0 0 -2.1323 1.1126 -0.0574 C 0 0 0 0 0 0 -2.4274 -0.3467 -0.1029 C 0 0 0 0 0 0 -3.1204 -0.9056 -1.1978 C 0 0 0 0 0 0 -3.3850 -2.2859 -1.2603 C 0 0 0 0 0 0 -2.9473 -3.1532 -0.2392 C 0 0 0 0 0 0 -2.2398 -2.6072 0.8740 C 0 0 0 0 0 0 -2.0183 -1.2146 0.9389 C 0 0 0 0 0 0 -1.5001 -3.5772 2.2268 S 0 0 0 0 0 0 -2.2074 -3.1206 3.4332 O 0 0 0 0 0 0 -1.7497 -4.9883 1.8733 O 0 0 0 0 0 0 -3.2151 -4.4631 -0.3923 N 0 0 0 0 0 0 -3.3066 2.0124 0.0541 C 0 0 0 0 0 0 -3.6003 2.6442 1.2801 C 0 0 0 0 0 0 -4.7240 3.4823 1.4062 C 0 0 0 0 0 0 -5.5992 3.6887 0.3191 C 0 0 0 0 0 0 -5.3231 3.0430 -0.9243 C 0 0 0 0 0 0 -4.1762 2.2299 -1.0397 C 0 0 0 0 0 0 -6.3409 3.1736 -2.4317 S 0 0 0 0 0 0 -6.9435 1.8382 -2.5744 O 0 0 0 0 0 0 -7.3138 4.2469 -2.1494 O 0 0 0 0 0 0 -6.6474 4.5072 0.5250 N 0 0 0 0 0 0 -0.5432 3.0061 0.2505 C 0 0 0 0 0 0 0.7144 3.4951 0.3958 C 0 0 0 0 0 0 1.8585 2.5276 0.4037 C 0 0 0 0 0 0 3.0756 2.8481 0.5690 N 0 0 0 0 0 0 3.6713 2.0382 0.5403 H 0 0 0 0 0 0 0.8980 5.3038 0.7222 S 0 0 0 0 0 0 -0.4580 5.7513 1.0855 O 0 0 0 0 0 0 1.8526 5.4175 1.8379 O 0 0 0 0 0 0 2.3858 -0.9167 -0.0091 H 0 0 0 0 0 0 3.4250 0.3511 -0.6630 H 0 0 0 0 0 0 3.2767 0.1248 1.0924 H 0 0 0 0 0 0 0.1441 -0.3743 -0.1597 H 0 0 0 0 0 0 -3.4546 -0.2806 -2.0103 H 0 0 0 0 0 0 -3.9302 -2.6718 -2.1083 H 0 0 0 0 0 0 -1.4810 -0.8350 1.7963 H 0 0 0 0 0 0 -2.7783 -4.9790 0.3871 H 0 0 0 0 0 0 -2.9437 -4.8493 -1.2789 H 0 0 0 0 0 0 -2.9502 2.4929 2.1293 H 0 0 0 0 0 0 -4.9126 3.9596 2.3556 H 0 0 0 0 0 0 -3.9890 1.7859 -2.0043 H 0 0 0 0 0 0 -7.1547 4.6032 -0.3672 H 0 0 0 0 0 0 -6.3768 5.4147 0.8641 H 0 0 0 0 0 0 -1.3460 3.7271 0.2675 H 0 0 0 0 0 0 -0.0780 -3.1986 2.1824 O 0 5 0 0 0 0 -5.3766 3.5016 -3.4943 O 0 5 0 0 0 0 1.3759 5.8489 -0.5604 O 0 5 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 28 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 49 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 50 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 31 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 51 1 0 0 0 M CHG 3 49 -1 50 -1 51 -1 M END > ZINC04235536 > 261.331 > 9.25493e-05 > 1 $$$$ ZINC04261853 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.5886 9.3813 7.2203 C 0 0 0 0 0 0 0.1790 9.9363 7.1186 C 0 0 0 0 0 0 -0.2568 10.8542 8.1020 C 0 0 0 0 0 0 -1.5612 11.3800 8.0616 C 0 0 0 0 0 0 -2.4525 10.9762 7.0492 C 0 0 0 0 0 0 -2.0254 10.0626 6.0607 C 0 0 0 0 0 0 -0.7064 9.5525 6.0711 C 0 0 0 0 0 0 -0.2895 8.7094 5.0031 N 0 0 0 0 0 0 -0.8764 7.5605 4.4894 C 0 0 0 0 0 0 -0.1095 7.1339 3.4429 C 0 0 0 0 0 0 0.9604 8.0612 3.3734 C 0 0 0 0 0 0 0.8423 9.0073 4.2982 N 0 0 0 0 0 0 2.1207 8.0833 2.4249 C 0 0 0 0 0 0 -0.2670 6.0115 2.6090 N 0 0 0 0 0 0 -1.4185 5.8214 2.1801 N 0 0 0 0 0 0 -1.5868 4.5630 1.5710 C 0 0 0 0 0 0 -1.3209 4.4692 0.1842 C 0 0 0 0 0 0 -1.4572 3.2401 -0.4859 C 0 0 0 0 0 0 -1.8743 2.0984 0.2202 C 0 0 0 0 0 0 -2.1468 2.1884 1.6018 C 0 0 0 0 0 0 -2.0090 3.4113 2.3060 C 0 0 0 0 0 0 -2.3097 3.4250 3.7957 C 0 0 0 0 0 0 -2.1997 4.4806 4.4658 O 0 0 0 0 0 0 -1.1025 3.1287 -2.2479 S 0 0 0 0 0 0 -0.6482 1.7410 -2.4414 O 0 0 0 0 0 0 -0.0607 4.1439 -2.4762 O 0 0 0 0 0 0 -2.0098 6.9951 4.9959 O 0 0 0 0 0 0 -2.0629 12.5919 9.2986 S 0 0 0 0 0 0 -3.5318 12.5018 9.3302 O 0 0 0 0 0 0 -1.3945 12.1429 10.5314 O 0 0 0 0 0 0 2.2427 9.8898 6.5124 H 0 0 0 0 0 0 1.9936 9.5161 8.2229 H 0 0 0 0 0 0 1.5976 8.3144 6.9957 H 0 0 0 0 0 0 0.3915 11.1803 8.9016 H 0 0 0 0 0 0 -3.4517 11.3851 7.0423 H 0 0 0 0 0 0 -2.7062 9.7621 5.2780 H 0 0 0 0 0 0 1.8217 7.7270 1.4390 H 0 0 0 0 0 0 2.5202 9.0904 2.3089 H 0 0 0 0 0 0 2.9225 7.4387 2.7828 H 0 0 0 0 0 0 -1.0004 5.3298 -0.3834 H 0 0 0 0 0 0 -1.9746 1.1655 -0.3136 H 0 0 0 0 0 0 -2.4638 1.3066 2.1388 H 0 0 0 0 0 0 -2.0348 6.0478 4.7434 H 0 0 0 0 0 0 -2.6658 2.3556 4.3431 O 0 5 0 0 0 0 -2.3925 3.4325 -2.8876 O 0 5 0 0 0 0 -1.5455 13.8622 8.7650 O 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 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 28 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 45 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 46 1 0 0 0 M CHG 3 44 -1 45 -1 46 -1 M END > ZINC04261853 > 116.565 > 0.000123887 > 1 $$$$ ZINC04266103 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -1.8984 2.1516 2.5559 C 0 0 0 0 0 0 -1.5401 2.4037 1.0977 C 0 0 0 0 0 0 -2.2881 3.0904 0.4095 O 0 0 0 0 0 0 -0.4124 1.8157 0.6697 N 0 0 0 0 0 0 0.1979 1.8453 -0.6176 C 0 0 0 0 0 0 -0.0026 2.9036 -1.5381 C 0 0 0 0 0 0 0.6669 2.8966 -2.7765 C 0 0 0 0 0 0 1.5287 1.8394 -3.1176 C 0 0 0 0 0 0 1.7389 0.7859 -2.2086 C 0 0 0 0 0 0 1.0795 0.7825 -0.9534 C 0 0 0 0 0 0 1.2889 -0.2552 -0.0067 N 0 0 0 0 0 0 1.6893 -1.3560 -0.4342 N 0 0 0 0 0 0 1.8833 -2.3930 0.5156 C 0 0 0 0 0 0 2.1863 -2.1075 1.8706 C 0 0 0 0 0 0 2.3614 -3.1551 2.7939 C 0 0 0 0 0 0 2.2376 -4.4898 2.3698 C 0 0 0 0 0 0 1.9651 -4.7906 1.0216 C 0 0 0 0 0 0 1.7908 -3.7432 0.0837 C 0 0 0 0 0 0 1.4492 -3.9824 -1.2780 N 0 0 0 0 0 0 1.7186 -5.0471 -2.0487 C 0 0 0 0 0 0 2.3688 -6.0271 -1.6995 O 0 0 0 0 0 0 1.1872 -4.9783 -3.4738 C 0 0 0 0 0 0 2.4229 -5.8119 3.5692 S 0 0 0 0 0 0 1.9887 -5.1932 4.8326 O 0 0 0 0 0 0 1.5325 -6.8709 3.0695 O 0 0 0 0 0 0 0.4299 4.2477 -3.9339 S 0 0 0 0 0 0 0.2268 5.4214 -3.0707 O 0 0 0 0 0 0 1.6828 4.2657 -4.7067 O 0 0 0 0 0 0 -2.0487 1.0868 2.7337 H 0 0 0 0 0 0 -1.1061 2.5123 3.2115 H 0 0 0 0 0 0 -2.8196 2.6740 2.8150 H 0 0 0 0 0 0 0.0352 1.2011 1.3295 H 0 0 0 0 0 0 -0.6462 3.7454 -1.3264 H 0 0 0 0 0 0 2.0268 1.8661 -4.0761 H 0 0 0 0 0 0 2.4216 -0.0033 -2.4850 H 0 0 0 0 0 0 2.2883 -1.0910 2.2185 H 0 0 0 0 0 0 2.5825 -2.9616 3.8337 H 0 0 0 0 0 0 1.8764 -5.8329 0.7503 H 0 0 0 0 0 0 0.9996 -3.2086 -1.7398 H 0 0 0 0 0 0 1.6326 -4.1387 -4.0072 H 0 0 0 0 0 0 1.4312 -5.8939 -4.0131 H 0 0 0 0 0 0 0.1035 -4.8625 -3.4719 H 0 0 0 0 0 0 3.8581 -6.1251 3.5065 O 0 5 0 0 0 0 -0.7524 3.8284 -4.7012 O 0 5 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 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 22 42 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 43 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 44 1 0 0 0 M CHG 2 43 -1 44 -1 M END > ZINC04266103 > 19.8117 > 0.000104409 > 1 $$$$ ZINC04280972 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.5389 14.0848 -0.6255 C 0 0 0 0 0 0 -3.0068 12.6611 -0.7176 C 0 0 0 0 0 0 -1.8081 12.4852 -0.9197 O 0 0 0 0 0 0 -3.9206 11.6903 -0.5523 N 0 0 0 0 0 0 -3.7692 10.2775 -0.5849 C 0 0 0 0 0 0 -2.6236 9.6097 -1.0832 C 0 0 0 0 0 0 -2.5740 8.2012 -1.1018 C 0 0 0 0 0 0 -3.6589 7.4429 -0.6194 C 0 0 0 0 0 0 -4.8089 8.1079 -0.1366 C 0 0 0 0 0 0 -4.8601 9.5130 -0.1206 C 0 0 0 0 0 0 -3.5833 6.0340 -0.6710 N 0 0 0 0 0 0 -4.1620 5.4336 0.2556 N 0 0 0 0 0 0 -4.3215 4.0399 0.0894 C 0 0 0 0 0 0 -5.6253 3.5127 -0.0231 C 0 0 0 0 0 0 -5.8091 2.1274 -0.1806 C 0 0 0 0 0 0 -4.7000 1.2569 -0.2183 C 0 0 0 0 0 0 -4.9389 -0.1237 -0.3761 C 0 0 0 0 0 0 -3.8617 -1.0241 -0.4067 C 0 0 0 0 0 0 -2.5429 -0.5587 -0.2908 C 0 0 0 0 0 0 -2.2810 0.8247 -0.1368 C 0 0 0 0 0 0 -3.3699 1.7579 -0.0926 C 0 0 0 0 0 0 -3.1995 3.1729 0.0736 C 0 0 0 0 0 0 -1.9676 3.7613 0.2443 O 0 0 0 0 0 0 -0.9573 1.3293 -0.0114 N 0 0 0 0 0 0 0.2493 0.7498 -0.1000 C 0 0 0 0 0 0 0.4681 -0.4360 -0.3268 O 0 0 0 0 0 0 1.4316 1.6885 0.0987 C 0 0 0 0 0 0 -4.1455 -2.7862 -0.5996 S 0 0 0 0 0 0 -3.3247 -3.3870 0.4636 O 0 0 0 0 0 0 -5.5963 -2.9488 -0.4133 O 0 0 0 0 0 0 -7.0638 4.6044 0.0282 S 0 0 0 0 0 0 -6.9297 5.3093 1.3138 O 0 0 0 0 0 0 -6.8896 5.4698 -1.1492 O 0 0 0 0 0 0 -3.9623 14.2707 0.3614 H 0 0 0 0 0 0 -2.7344 14.8017 -0.7917 H 0 0 0 0 0 0 -4.3075 14.2549 -1.3792 H 0 0 0 0 0 0 -4.8547 12.0043 -0.3472 H 0 0 0 0 0 0 -1.7757 10.1528 -1.4702 H 0 0 0 0 0 0 -1.7007 7.7011 -1.4931 H 0 0 0 0 0 0 -5.6670 7.5390 0.2036 H 0 0 0 0 0 0 -5.7579 9.9853 0.2489 H 0 0 0 0 0 0 -6.8156 1.7442 -0.2704 H 0 0 0 0 0 0 -5.9421 -0.5142 -0.4705 H 0 0 0 0 0 0 -1.7664 -1.3080 -0.3216 H 0 0 0 0 0 0 -2.1059 4.6959 0.3318 H 0 0 0 0 0 0 -0.9693 2.3340 0.1473 H 0 0 0 0 0 0 2.3702 1.1413 0.0103 H 0 0 0 0 0 0 1.4200 2.4760 -0.6544 H 0 0 0 0 0 0 1.3907 2.1440 1.0878 H 0 0 0 0 0 0 -3.6713 -3.0599 -1.9650 O 0 5 0 0 0 0 -8.2243 3.7041 -0.0483 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 50 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 31 51 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC04280972 > 30.9865 > 0.000121174 > 1 $$$$ ZINC04366940 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.4862 0.6045 0.1347 C 0 0 0 0 0 0 1.3939 1.6720 0.2263 C 0 0 0 0 0 0 0.0916 1.1302 -0.1238 N 0 0 0 0 0 0 -1.0768 1.8012 -0.1497 C 0 0 0 0 0 0 -1.1613 3.1669 0.2014 C 0 0 0 0 0 0 -2.3998 3.8357 0.1636 C 0 0 0 0 0 0 -3.5718 3.1428 -0.2198 C 0 0 0 0 0 0 -3.4839 1.7852 -0.5850 C 0 0 0 0 0 0 -2.2445 1.1170 -0.5453 C 0 0 0 0 0 0 -4.8333 3.7743 -0.2797 N 0 0 0 0 0 0 -5.0231 4.6894 0.5449 N 0 0 0 0 0 0 -6.2158 5.4289 0.3832 C 0 0 0 0 0 0 -6.1370 6.8088 0.0905 C 0 0 0 0 0 0 -7.3146 7.5650 -0.0716 C 0 0 0 0 0 0 -8.5796 6.9563 0.0675 C 0 0 0 0 0 0 -9.7454 7.7356 -0.1033 C 0 0 0 0 0 0 -11.0139 7.1428 0.0404 C 0 0 0 0 0 0 -11.1317 5.7788 0.3498 C 0 0 0 0 0 0 -9.9766 4.9955 0.5216 C 0 0 0 0 0 0 -8.6802 5.5708 0.3817 C 0 0 0 0 0 0 -7.4824 4.8135 0.5457 C 0 0 0 0 0 0 -7.5132 3.4799 0.8794 O 0 0 0 0 0 0 -10.1272 3.6728 0.8230 O 0 0 0 0 0 0 -12.5092 8.1057 -0.1830 S 0 0 0 0 0 0 -13.4053 7.6087 0.8736 O 0 0 0 0 0 0 -12.0743 9.5006 -0.0099 O 0 0 0 0 0 0 -4.5306 7.6135 -0.0863 S 0 0 0 0 0 0 -3.8621 7.3528 1.1992 O 0 0 0 0 0 0 -3.9194 6.9240 -1.2335 O 0 0 0 0 0 0 2.5665 0.2054 -0.8768 H 0 0 0 0 0 0 3.4558 1.0260 0.4008 H 0 0 0 0 0 0 2.2885 -0.2242 0.8152 H 0 0 0 0 0 0 1.6281 2.5027 -0.4418 H 0 0 0 0 0 0 1.3539 2.0773 1.2388 H 0 0 0 0 0 0 0.0651 0.1673 -0.4211 H 0 0 0 0 0 0 -0.2879 3.7276 0.4959 H 0 0 0 0 0 0 -2.4449 4.8896 0.4131 H 0 0 0 0 0 0 -4.3713 1.2549 -0.8964 H 0 0 0 0 0 0 -2.2031 0.0760 -0.8260 H 0 0 0 0 0 0 -7.2305 8.6172 -0.3031 H 0 0 0 0 0 0 -9.6923 8.7880 -0.3434 H 0 0 0 0 0 0 -12.1213 5.3580 0.4509 H 0 0 0 0 0 0 -6.6175 3.1748 0.9475 H 0 0 0 0 0 0 -9.2360 3.3317 0.9060 H 0 0 0 0 0 0 -12.9330 7.7602 -1.5486 O 0 5 0 0 0 0 -4.8443 9.0303 -0.3277 O 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 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 24 1 0 0 0 18 19 2 0 0 0 18 42 1 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 22 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 45 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 46 1 0 0 0 M CHG 2 45 -1 46 -1 M END > ZINC04366940 > 36.2594 > 8.51693e-05 > 1 $$$$ ZINC04392914 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 -0.0958 -6.2922 -1.1460 C 0 0 0 0 0 0 -1.4963 -6.0423 -1.7414 C 0 0 1 0 0 0 -1.3602 -5.9940 -2.8224 H 0 0 0 0 0 0 -2.5556 -7.1405 -1.4568 C 0 0 2 0 0 0 -3.3461 -7.0318 -2.2019 H 0 0 0 0 0 0 -3.2168 -7.0211 -0.0691 C 0 0 2 0 0 0 -4.1357 -7.6094 -0.0556 H 0 0 0 0 0 0 -3.5387 -5.5597 0.3022 C 0 0 1 0 0 0 -3.8247 -5.5036 1.3537 H 0 0 0 0 0 0 -2.3541 -4.6145 0.0133 C 0 0 1 0 0 0 -1.5204 -4.8993 0.6551 H 0 0 0 0 0 0 -1.9954 -4.7610 -1.3629 O 0 0 0 0 0 0 -2.6479 -3.1275 0.2845 C 0 0 0 0 0 0 -1.4001 -2.2464 0.1111 C 0 0 0 0 0 0 -1.6783 -0.7594 0.3517 C 0 0 0 0 0 0 -0.4645 -0.0522 0.1537 O 0 0 0 0 0 0 -0.4641 1.3135 0.3485 C 0 0 0 0 0 0 0.7704 1.9783 0.2253 C 0 0 0 0 0 0 0.8701 3.3748 0.4020 C 0 0 0 0 0 0 -0.2907 4.1150 0.7156 C 0 0 0 0 0 0 -1.5392 3.4746 0.8498 C 0 0 0 0 0 0 -1.6194 2.0748 0.6525 C 0 0 0 0 0 0 -2.6565 4.2392 1.1147 O 0 0 0 0 0 0 -3.5496 3.9020 2.0865 C 0 0 0 0 0 0 -3.3680 2.9892 2.8985 O 0 0 0 0 0 0 -4.7189 4.6767 1.9943 N 0 0 0 0 0 0 -4.9386 5.6803 0.9288 C 0 0 0 0 0 0 -5.8516 6.8469 1.3555 C 0 0 0 0 0 0 -7.1462 6.3600 2.0266 C 0 0 0 0 0 0 -6.7665 5.4850 3.2308 C 0 0 0 0 0 0 -5.8848 4.2958 2.8135 C 0 0 0 0 0 0 -8.0693 7.5309 2.4245 C 0 0 0 0 0 0 -8.7749 7.3973 3.4492 O 0 0 0 0 0 0 2.1977 4.0630 0.2506 C 0 0 0 0 0 0 3.2042 3.3742 -0.0322 O 0 0 0 0 0 0 -4.6282 -5.1034 -0.4735 O 0 0 0 0 0 0 -2.3413 -7.6334 0.8521 O 0 0 0 0 0 0 -1.9916 -8.4423 -1.5857 O 0 0 0 0 0 0 0.3712 -7.1711 -1.5893 H 0 0 0 0 0 0 0.5603 -5.4433 -1.3402 H 0 0 0 0 0 0 -0.1193 -6.4520 -0.0691 H 0 0 0 0 0 0 -3.0265 -3.0148 1.3012 H 0 0 0 0 0 0 -3.4362 -2.7676 -0.3770 H 0 0 0 0 0 0 -1.0001 -2.3702 -0.8960 H 0 0 0 0 0 0 -0.6166 -2.5772 0.7936 H 0 0 0 0 0 0 -2.0454 -0.6058 1.3681 H 0 0 0 0 0 0 -2.4388 -0.4074 -0.3471 H 0 0 0 0 0 0 1.6636 1.4182 -0.0120 H 0 0 0 0 0 0 -0.2091 5.1851 0.8455 H 0 0 0 0 0 0 -2.5844 1.6033 0.7424 H 0 0 0 0 0 0 -4.0063 6.1218 0.5752 H 0 0 0 0 0 0 -5.3813 5.1679 0.0744 H 0 0 0 0 0 0 -6.0886 7.4605 0.4851 H 0 0 0 0 0 0 -5.3174 7.5014 2.0456 H 0 0 0 0 0 0 -7.7119 5.7602 1.3146 H 0 0 0 0 0 0 -7.6661 5.1153 3.7247 H 0 0 0 0 0 0 -6.2458 6.0954 3.9699 H 0 0 0 0 0 0 -6.4808 3.5896 2.2351 H 0 0 0 0 0 0 -5.5811 3.7688 3.7194 H 0 0 0 0 0 0 -4.2454 -4.6125 -1.1897 H 0 0 0 0 0 0 -1.9345 -8.3182 0.3270 H 0 0 0 0 0 0 -1.6112 -8.5077 -2.4495 H 0 0 0 0 0 0 -8.0885 8.5324 1.6754 O 0 5 0 0 0 0 2.2542 5.3028 0.4066 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 37 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 2 0 0 0 32 63 1 0 0 0 34 35 2 0 0 0 34 64 1 0 0 0 36 60 1 0 0 0 37 61 1 0 0 0 38 62 1 0 0 0 M CHG 2 63 -1 64 -1 M END > ZINC04392914 > 2_S_12_4_1_3 > 4_R_38_6_2_5 > 6_R_37_8_4_7 > 8_R_36_6_10_9 > 10_S_12_8_13_11 > 46.6502 > 6.95341e-05 > 1 > 2_S_12_4_1_3 > 4_R_38_6_2_5 > 6_R_37_8_4_7 > 8_R_36_6_10_9 > 10_S_12_8_13_11 $$$$ ZINC04409872 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.4179 2.7977 -0.8384 C 0 0 0 0 0 0 3.3593 1.2741 -1.0211 C 0 0 0 0 0 0 2.0923 0.6047 -1.1138 C 0 0 0 0 0 0 2.0532 -0.8157 -1.0740 C 0 0 0 0 0 0 3.2496 -1.5512 -1.0151 C 0 0 0 0 0 0 4.4893 -0.9050 -1.0142 C 0 0 0 0 0 0 4.5778 0.5141 -1.0445 C 0 0 0 0 0 0 5.9581 1.1597 -1.1195 C 0 0 0 0 0 0 6.9493 0.4661 -0.7850 O 0 0 0 0 0 0 5.6014 -1.6946 -0.9713 O 0 0 0 0 0 0 0.7781 -1.5800 -1.0700 C 0 0 0 0 0 0 0.7395 -2.8012 -1.2434 O 0 0 0 0 0 0 -0.4637 -0.8011 -0.7769 C 0 0 0 0 0 0 -0.4555 0.6221 -0.8731 C 0 0 0 0 0 0 -1.6524 1.3478 -0.6000 C 0 0 0 0 0 0 -2.8263 0.6662 -0.2297 C 0 0 0 0 0 0 -2.8263 -0.7349 -0.1278 C 0 0 0 0 0 0 -1.6651 -1.4684 -0.4048 C 0 0 0 0 0 0 -1.7845 -2.8312 -0.2900 O 0 0 0 0 0 0 -3.9346 -1.4404 0.2333 O 0 0 0 0 0 0 -3.9628 1.3888 0.0091 O 0 0 0 0 0 0 -4.1937 1.6762 1.3502 C 0 0 1 0 0 0 -3.2922 1.5573 1.9569 H 0 0 0 0 0 0 -4.7022 3.1241 1.4402 C 0 0 2 0 0 0 -4.9085 3.3314 2.4922 H 0 0 0 0 0 0 -5.9860 3.2533 0.6104 C 0 0 1 0 0 0 -5.7649 3.1213 -0.4505 H 0 0 0 0 0 0 -7.0300 2.2192 1.0607 C 0 0 1 0 0 0 -7.8461 2.1989 0.3370 H 0 0 0 0 0 0 -6.4051 0.8038 1.1639 C 0 0 1 0 0 0 -6.2126 0.4624 0.1445 H 0 0 0 0 0 0 -5.1718 0.8434 1.8899 O 0 0 0 0 0 0 -7.2925 -0.2407 1.8495 C 0 0 0 0 0 0 -6.7721 -1.5164 1.5287 O 0 0 0 0 0 0 -7.5770 2.6816 2.2787 O 0 0 0 0 0 0 -6.4752 4.5665 0.8332 O 0 0 0 0 0 0 -3.7425 4.0606 0.9837 O 0 0 0 0 0 0 -1.7347 2.7173 -0.6673 O 0 0 0 0 0 0 0.7925 1.3420 -1.2874 C 0 0 0 0 0 0 0.7134 2.4794 -1.7571 O 0 0 0 0 0 0 2.5471 3.2106 -0.3350 H 0 0 0 0 0 0 4.2465 3.0898 -0.1938 H 0 0 0 0 0 0 3.5463 3.2943 -1.8008 H 0 0 0 0 0 0 3.2358 -2.6317 -0.9818 H 0 0 0 0 0 0 6.3370 -1.0577 -0.8993 H 0 0 0 0 0 0 -0.9932 -3.2877 -0.5687 H 0 0 0 0 0 0 -3.6577 -2.3511 0.1905 H 0 0 0 0 0 0 -7.3087 -0.0878 2.9295 H 0 0 0 0 0 0 -8.3207 -0.1759 1.4927 H 0 0 0 0 0 0 -5.8288 -1.4088 1.4389 H 0 0 0 0 0 0 -7.5558 3.6304 2.1774 H 0 0 0 0 0 0 -5.6916 5.1092 0.8303 H 0 0 0 0 0 0 -3.2065 3.6173 0.3252 H 0 0 0 0 0 0 -0.9634 3.0995 -1.0837 H 0 0 0 0 0 0 6.0980 2.3234 -1.5538 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 39 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 44 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 55 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 38 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 19 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 37 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 36 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 35 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 48 1 0 0 0 33 49 1 0 0 0 34 50 1 0 0 0 35 51 1 0 0 0 36 52 1 0 0 0 37 53 1 0 0 0 38 54 1 0 0 0 39 40 2 0 0 0 M CHG 1 55 -1 M END > ZINC04409872 > 22_S_21_32_24_23 > 24_S_37_22_26_25 > 26_R_36_24_28_27 > 28_R_35_26_30_29 > 30_S_32_28_33_31 > 65.1761 > 7.59529e-05 > 1 > 22_S_21_32_24_23 > 24_S_37_22_26_25 > 26_R_36_24_28_27 > 28_R_35_26_30_29 > 30_S_32_28_33_31 $$$$ ZINC04416811 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 4.5074 4.3500 2.8735 C 0 0 0 0 0 0 5.0968 4.9259 4.1740 C 0 0 0 0 0 0 5.6688 4.1626 4.9866 O 0 0 0 0 0 0 4.2416 2.5478 2.6826 S 0 0 0 0 0 0 3.2633 2.3256 1.1983 C 0 0 0 0 0 0 3.8228 2.6124 -0.0746 C 0 0 0 0 0 0 3.0349 2.4752 -1.2458 C 0 0 0 0 0 0 1.6937 2.0113 -1.1586 C 0 0 0 0 0 0 1.1551 1.6643 0.1083 C 0 0 0 0 0 0 1.9296 1.8400 1.2834 C 0 0 0 0 0 0 1.1882 1.5133 2.8695 S 0 0 0 0 0 0 1.4316 -0.2641 3.1883 C 0 0 0 0 0 0 0.3279 -1.2261 2.7542 C 0 0 0 0 0 0 -0.4277 -0.8457 1.8316 O 0 0 0 0 0 0 -0.1209 1.1644 0.2006 O 0 0 0 0 0 0 0.6982 1.8382 -2.6380 S 0 0 0 0 0 0 -0.6328 3.0917 -2.5271 C 0 0 0 0 0 0 -1.5297 3.3977 -3.7404 C 0 0 0 0 0 0 -1.5578 2.6010 -4.7071 O 0 0 0 0 0 0 3.7218 2.9583 -2.8165 S 0 0 0 0 0 0 4.6068 1.4991 -3.4551 C 0 0 0 0 0 0 6.0926 1.3649 -3.1292 C 0 0 0 0 0 0 6.5076 1.9616 -2.1101 O 0 0 0 0 0 0 5.1271 3.0311 -0.1749 O 0 0 0 0 0 0 5.1474 4.6778 2.0557 H 0 0 0 0 0 0 3.5445 4.8343 2.7186 H 0 0 0 0 0 0 2.3646 -0.5781 2.7220 H 0 0 0 0 0 0 1.5682 -0.3860 4.2617 H 0 0 0 0 0 0 -0.2247 0.4697 0.8777 H 0 0 0 0 0 0 -1.2875 2.8060 -1.7050 H 0 0 0 0 0 0 -0.1658 4.0300 -2.2315 H 0 0 0 0 0 0 4.0961 0.6016 -3.1085 H 0 0 0 0 0 0 4.5093 1.5089 -4.5396 H 0 0 0 0 0 0 5.5956 2.6799 -0.9553 H 0 0 0 0 0 0 4.9819 6.1631 4.3481 O 0 5 0 0 0 0 0.2448 -2.3238 3.3516 O 0 5 0 0 0 0 -2.2125 4.4490 -3.6884 O 0 5 0 0 0 0 6.7980 0.6775 -3.9030 O 0 5 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 24 34 1 0 0 0 M CHG 4 35 -1 36 -1 37 -1 38 -1 M END > ZINC04416811 > 220.604 > 8.02869e-05 > 1 $$$$ ZINC04465027 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.7924 6.9441 0.0029 C 0 0 0 0 0 0 -2.3697 5.5142 0.0341 C 0 0 0 0 0 0 -2.9842 4.4658 0.6686 C 0 0 0 0 0 0 -2.3036 3.2253 0.4888 C 0 0 0 0 0 0 -1.1638 3.3370 -0.2655 C 0 0 0 0 0 0 -0.9396 4.9863 -0.8116 S 0 0 0 0 0 0 -0.2722 2.2570 -0.6453 C 0 0 0 0 0 0 1.0139 2.2807 -0.7332 N 0 0 0 0 0 0 1.6948 3.3950 -0.3654 N 0 0 0 0 0 0 3.0221 3.5547 -0.4314 C 0 0 0 0 0 0 3.8000 2.6844 -0.8225 O 0 0 0 0 0 0 3.4601 4.9091 0.0279 C 0 0 0 0 0 0 4.7420 5.3580 0.2207 C 0 0 0 0 0 0 4.5656 6.6809 0.6079 N 0 0 0 0 0 0 3.2513 7.0011 0.6747 N 0 0 0 0 0 0 2.5761 5.9511 0.3353 N 0 0 0 0 0 0 5.5420 7.6596 0.9104 C 0 0 0 0 0 0 5.5035 8.4748 2.0825 C 0 0 0 0 0 0 6.5242 9.2907 2.1033 N 0 0 0 0 0 0 7.2352 8.9964 0.9281 O 0 0 0 0 0 0 6.5977 7.9775 0.1998 N 0 0 0 0 0 0 4.5642 8.4590 3.1242 N 0 0 0 0 0 0 6.0731 4.6869 0.0727 C 0 0 0 0 0 0 6.8874 4.8651 1.2628 N 0 0 0 0 0 0 8.2200 4.7110 1.3947 C 0 0 0 0 0 0 8.9149 3.8891 0.4786 C 0 0 0 0 0 0 10.3016 3.6903 0.5983 C 0 0 0 0 0 0 11.0117 4.3109 1.6394 C 0 0 0 0 0 0 10.3340 5.1428 2.5498 C 0 0 0 0 0 0 8.9411 5.3719 2.4349 C 0 0 0 0 0 0 8.2764 6.3054 3.4199 C 0 0 0 0 0 0 7.1286 6.1395 3.8274 O 0 0 0 0 0 0 8.9727 7.3833 3.7642 N 0 0 0 0 0 0 -1.9682 7.5973 0.2912 H 0 0 0 0 0 0 -3.1136 7.2300 -0.9989 H 0 0 0 0 0 0 -3.6206 7.1272 0.6878 H 0 0 0 0 0 0 -3.8923 4.5429 1.2493 H 0 0 0 0 0 0 -2.6671 2.3050 0.9229 H 0 0 0 0 0 0 -0.7708 1.3120 -0.8630 H 0 0 0 0 0 0 1.1490 4.1812 -0.0377 H 0 0 0 0 0 0 3.9893 7.6345 3.2214 H 0 0 0 0 0 0 4.8400 8.8934 3.9906 H 0 0 0 0 0 0 5.9560 3.6184 -0.1070 H 0 0 0 0 0 0 6.5959 5.0962 -0.7932 H 0 0 0 0 0 0 6.4141 5.1670 2.1093 H 0 0 0 0 0 0 8.3881 3.3848 -0.3180 H 0 0 0 0 0 0 10.8157 3.0506 -0.1040 H 0 0 0 0 0 0 12.0752 4.1471 1.7401 H 0 0 0 0 0 0 10.8974 5.6021 3.3484 H 0 0 0 0 0 0 9.8674 7.5512 3.3358 H 0 0 0 0 0 0 8.5341 8.0632 4.3626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 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 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC04465027 > 22.7451 > 0.000148078 > 1 $$$$ ZINC04467932 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.6357 4.9679 3.4994 C 0 0 0 0 0 0 -5.0276 5.1542 2.2469 C 0 0 0 0 0 0 -3.7150 4.6993 2.0294 C 0 0 0 0 0 0 -2.9943 4.0514 3.0581 C 0 0 0 0 0 0 -3.6186 3.8279 4.3226 C 0 0 0 0 0 0 -4.9339 4.3115 4.5274 C 0 0 0 0 0 0 -2.9304 3.0965 5.4520 C 0 0 0 0 0 0 -1.7194 3.1645 5.6516 O 0 0 0 0 0 0 -3.6965 2.2903 6.1789 N 0 0 0 0 0 0 -1.7308 3.6456 2.8224 N 0 0 0 0 0 0 -1.1102 3.3309 1.5472 C 0 0 0 0 0 0 0.1301 2.5131 1.7378 C 0 0 0 0 0 0 1.4125 2.6682 1.2771 C 0 0 0 0 0 0 2.1938 1.6196 1.7788 N 0 0 0 0 0 0 1.4508 0.8340 2.4898 N 0 0 0 0 0 0 0.1940 1.3397 2.4799 N 0 0 0 0 0 0 -0.8413 0.6624 3.1680 C 0 0 0 0 0 0 -0.7201 0.1916 4.5112 C 0 0 0 0 0 0 -1.8240 -0.3976 4.8883 N 0 0 0 0 0 0 -2.6730 -0.3037 3.7733 O 0 0 0 0 0 0 -2.0332 0.3589 2.7120 N 0 0 0 0 0 0 0.3713 0.3159 5.3836 N 0 0 0 0 0 0 1.9461 3.7450 0.3883 C 0 0 0 0 0 0 1.2412 4.5894 -0.1635 O 0 0 0 0 0 0 3.2777 3.6832 0.2631 N 0 0 0 0 0 0 4.0411 4.5058 -0.5038 N 0 0 0 0 0 0 5.3113 4.3027 -0.5912 C 0 0 0 0 0 0 6.0565 3.1730 0.0033 C 0 0 0 0 0 0 5.6358 1.8436 -0.2339 C 0 0 0 0 0 0 6.3487 0.7581 0.3073 C 0 0 0 0 0 0 7.4982 0.9889 1.0834 C 0 0 0 0 0 0 7.9338 2.3065 1.3162 C 0 0 0 0 0 0 7.2208 3.3979 0.7825 C 0 0 0 0 0 0 7.6806 4.6560 1.0564 O 0 0 0 0 0 0 5.8152 -0.8543 0.0129 Cl 0 0 0 0 0 0 -6.6394 5.3299 3.6714 H 0 0 0 0 0 0 -5.5609 5.6570 1.4536 H 0 0 0 0 0 0 -3.2616 4.8726 1.0646 H 0 0 0 0 0 0 -5.4169 4.1876 5.4853 H 0 0 0 0 0 0 -4.6639 2.1702 5.9301 H 0 0 0 0 0 0 -3.2590 1.7333 6.8939 H 0 0 0 0 0 0 -1.1752 3.4986 3.6600 H 0 0 0 0 0 0 -0.8887 4.2650 1.0313 H 0 0 0 0 0 0 -1.8175 2.7853 0.9205 H 0 0 0 0 0 0 1.0644 1.0193 5.1732 H 0 0 0 0 0 0 0.1916 0.1683 6.3641 H 0 0 0 0 0 0 3.7436 2.9410 0.7679 H 0 0 0 0 0 0 5.8987 5.0340 -1.1476 H 0 0 0 0 0 0 4.7659 1.6459 -0.8443 H 0 0 0 0 0 0 8.0466 0.1553 1.4975 H 0 0 0 0 0 0 8.8179 2.4815 1.9123 H 0 0 0 0 0 0 7.0894 5.3550 0.8184 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 35 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 34 52 1 0 0 0 M END > ZINC04467932 > 26.0692 > 9.78167e-05 > 1 $$$$ ZINC04467945 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.7069 -0.5964 1.4819 C 0 0 0 0 0 0 2.0804 -1.5696 0.5432 C 0 0 0 0 0 0 1.0893 -2.2356 -0.1996 C 0 0 0 0 0 0 -0.2882 -1.9488 -0.0334 C 0 0 0 0 0 0 -0.6652 -0.9312 0.8998 C 0 0 0 0 0 0 0.3469 -0.2882 1.6582 C 0 0 0 0 0 0 -2.0666 -0.4976 1.1401 C 0 0 0 0 0 0 -2.4923 0.7232 1.1189 N 0 0 0 0 0 0 -1.6594 1.7008 0.6775 N 0 0 0 0 0 0 -1.9172 3.0137 0.6884 C 0 0 0 0 0 0 -2.9561 3.5167 1.1212 O 0 0 0 0 0 0 -0.8049 3.8253 0.1065 C 0 0 0 0 0 0 -0.8649 5.1189 -0.3465 C 0 0 0 0 0 0 0.4430 5.3843 -0.7339 N 0 0 0 0 0 0 1.2391 4.3052 -0.5464 N 0 0 0 0 0 0 0.5084 3.3648 -0.0431 N 0 0 0 0 0 0 0.9958 6.5740 -1.2618 C 0 0 0 0 0 0 1.7814 6.6112 -2.4535 C 0 0 0 0 0 0 2.1622 7.8354 -2.7096 N 0 0 0 0 0 0 1.6143 8.6008 -1.6668 O 0 0 0 0 0 0 0.8952 7.7879 -0.7740 N 0 0 0 0 0 0 2.1283 5.5478 -3.2997 N 0 0 0 0 0 0 -2.0023 6.0903 -0.4329 C 0 0 0 0 0 0 -2.0590 6.7406 -1.7320 N 0 0 0 0 0 0 -2.7029 7.8752 -2.0724 C 0 0 0 0 0 0 -3.7511 8.3497 -1.2511 C 0 0 0 0 0 0 -4.4530 9.5219 -1.5835 C 0 0 0 0 0 0 -4.1156 10.2360 -2.7452 C 0 0 0 0 0 0 -3.0658 9.7817 -3.5648 C 0 0 0 0 0 0 -2.3359 8.6131 -3.2382 C 0 0 0 0 0 0 -1.1995 8.1951 -4.1408 C 0 0 0 0 0 0 -0.9366 7.0205 -4.3845 O 0 0 0 0 0 0 -0.4316 9.1757 -4.6033 N 0 0 0 0 0 0 -1.2689 -2.7428 -0.8730 C 0 0 0 0 0 0 -2.4737 -2.8112 -0.5491 O 0 0 0 0 0 0 2.4591 -0.0854 2.0638 H 0 0 0 0 0 0 3.1209 -1.8159 0.3929 H 0 0 0 0 0 0 1.3821 -2.9933 -0.9133 H 0 0 0 0 0 0 0.0752 0.4615 2.3876 H 0 0 0 0 0 0 -2.7933 -1.2804 1.3608 H 0 0 0 0 0 0 -0.7736 1.3912 0.2982 H 0 0 0 0 0 0 1.6115 4.6834 -3.2078 H 0 0 0 0 0 0 2.4212 5.7748 -4.2362 H 0 0 0 0 0 0 -2.9540 5.5864 -0.2618 H 0 0 0 0 0 0 -1.8983 6.8423 0.3506 H 0 0 0 0 0 0 -1.6173 6.2550 -2.5076 H 0 0 0 0 0 0 -4.0429 7.8080 -0.3634 H 0 0 0 0 0 0 -5.2586 9.8628 -0.9500 H 0 0 0 0 0 0 -4.6641 11.1289 -3.0087 H 0 0 0 0 0 0 -2.8287 10.3372 -4.4599 H 0 0 0 0 0 0 -0.6005 10.1192 -4.2997 H 0 0 0 0 0 0 0.3807 8.9235 -5.1413 H 0 0 0 0 0 0 -0.8274 -3.3521 -1.8733 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 34 35 2 0 0 0 34 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC04467945 > 31.3777 > 9.67221e-05 > 1 $$$$ ZINC04467976 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 8.6094 5.3877 4.7513 C 0 0 0 0 0 0 8.4439 4.8539 3.4625 C 0 0 0 0 0 0 7.1575 4.7546 2.9038 C 0 0 0 0 0 0 6.0208 5.1884 3.6231 C 0 0 0 0 0 0 6.1853 5.7634 4.9197 C 0 0 0 0 0 0 7.4873 5.8362 5.4723 C 0 0 0 0 0 0 5.0241 6.2958 5.7274 C 0 0 0 0 0 0 3.9017 5.7956 5.6935 O 0 0 0 0 0 0 5.2552 7.4046 6.4219 N 0 0 0 0 0 0 4.7997 5.0606 3.0667 N 0 0 0 0 0 0 4.4575 4.9436 1.6595 C 0 0 0 0 0 0 3.0094 5.2477 1.4268 C 0 0 0 0 0 0 2.0253 4.5667 0.7569 C 0 0 0 0 0 0 0.8316 5.2920 0.8652 N 0 0 0 0 0 0 1.0483 6.3746 1.5403 N 0 0 0 0 0 0 2.3576 6.3853 1.8874 N 0 0 0 0 0 0 2.8804 7.4776 2.6196 C 0 0 0 0 0 0 2.2713 7.9964 3.8025 C 0 0 0 0 0 0 2.9610 9.0056 4.2645 N 0 0 0 0 0 0 4.0349 9.1387 3.3687 O 0 0 0 0 0 0 3.9576 8.1751 2.3487 N 0 0 0 0 0 0 1.1170 7.5432 4.4582 N 0 0 0 0 0 0 2.1487 3.2752 0.0141 C 0 0 0 0 0 0 3.2266 2.7457 -0.2555 O 0 0 0 0 0 0 0.9566 2.7664 -0.3203 N 0 0 0 0 0 0 0.7503 1.6234 -1.0240 N 0 0 0 0 0 0 -0.4475 1.2916 -1.3741 C 0 0 0 0 0 0 -1.6758 2.1080 -1.2206 C 0 0 0 0 0 0 -1.6744 3.4875 -1.5406 C 0 0 0 0 0 0 -2.8393 4.2648 -1.3995 C 0 0 0 0 0 0 -4.0298 3.6650 -0.9509 C 0 0 0 0 0 0 -4.0531 2.2897 -0.6532 C 0 0 0 0 0 0 -2.8873 1.5068 -0.7908 C 0 0 0 0 0 0 -2.9503 0.1715 -0.4956 O 0 0 0 0 0 0 -5.1668 4.4039 -0.8081 O 0 0 0 0 0 0 9.5966 5.4511 5.1867 H 0 0 0 0 0 0 9.3011 4.5078 2.9037 H 0 0 0 0 0 0 7.0545 4.3215 1.9198 H 0 0 0 0 0 0 7.6363 6.2336 6.4652 H 0 0 0 0 0 0 6.1526 7.8540 6.3514 H 0 0 0 0 0 0 4.4871 7.8266 6.9166 H 0 0 0 0 0 0 4.0338 5.0618 3.7339 H 0 0 0 0 0 0 4.7034 3.9347 1.3282 H 0 0 0 0 0 0 5.0748 5.6269 1.0741 H 0 0 0 0 0 0 0.8139 6.5998 4.2635 H 0 0 0 0 0 0 0.9980 7.8389 5.4143 H 0 0 0 0 0 0 0.1392 3.2906 -0.0398 H 0 0 0 0 0 0 -0.5797 0.3053 -1.8205 H 0 0 0 0 0 0 -0.7758 3.9602 -1.9109 H 0 0 0 0 0 0 -2.8060 5.3166 -1.6445 H 0 0 0 0 0 0 -4.9782 1.8442 -0.3185 H 0 0 0 0 0 0 -3.7988 -0.1169 -0.1949 H 0 0 0 0 0 0 -5.0638 5.3196 -1.0192 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 2 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 34 52 1 0 0 0 35 53 1 0 0 0 M END > ZINC04467976 > 34.1317 > 0.000107418 > 1 $$$$ ZINC04468778 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.9439 1.7020 0.0822 C 0 0 0 0 0 0 -0.1801 2.1909 0.6350 C 0 0 0 0 0 0 -0.7932 3.4819 0.3193 C 0 0 0 0 0 0 -2.0357 3.7828 0.7917 C 0 0 0 0 0 0 -2.6177 5.0302 0.5186 N 0 0 0 0 0 0 -2.2034 6.1035 -0.3833 C 0 0 1 0 0 0 -2.5074 5.9243 -1.4161 H 0 0 0 0 0 0 -3.1499 7.0518 0.3548 C 0 0 1 0 0 0 -3.9263 7.4871 -0.2746 H 0 0 0 0 0 0 -3.5536 5.8129 1.1689 C 0 0 0 0 0 0 -4.2939 5.6240 2.1098 O 0 0 0 0 0 0 -2.4107 7.9936 1.1847 N 0 0 0 0 0 0 -3.0091 8.8693 2.0026 C 0 0 0 0 0 0 -4.1069 9.3739 1.7551 O 0 0 0 0 0 0 -2.2990 8.9917 3.3537 C 0 0 0 0 0 0 -2.0060 10.0576 3.9915 N 0 0 0 0 0 0 -2.2530 11.2479 3.2779 O 0 0 0 0 0 0 -1.8266 12.3450 4.0907 C 0 0 0 0 0 0 -1.9503 13.7059 3.3847 C 0 0 0 0 0 0 -1.3384 13.8671 2.3040 O 0 0 0 0 0 0 -2.0409 7.6631 3.9776 C 0 0 0 0 0 0 -2.7590 7.2489 5.0763 C 0 0 0 0 0 0 -2.4538 5.5778 5.4709 S 0 0 0 0 0 0 -1.3059 5.5221 4.1449 C 0 0 0 0 0 0 -1.1444 6.6826 3.5157 N 0 0 0 0 0 0 -0.6368 4.3751 3.7960 N 0 0 0 0 0 0 -0.3888 6.2295 -0.2446 S 0 0 0 0 0 0 -0.0045 4.4813 -0.5353 C 0 0 0 0 0 0 -2.9655 2.8371 1.6272 C 0 0 0 0 0 0 -4.0407 2.5109 1.0809 O 0 0 0 0 0 0 1.3211 0.7396 0.3933 H 0 0 0 0 0 0 1.5000 2.2303 -0.6757 H 0 0 0 0 0 0 -0.6469 1.5637 1.3819 H 0 0 0 0 0 0 -1.5189 7.6330 1.5045 H 0 0 0 0 0 0 -2.4105 12.3757 5.0111 H 0 0 0 0 0 0 -0.7797 12.2242 4.3689 H 0 0 0 0 0 0 -3.5038 7.8105 5.6173 H 0 0 0 0 0 0 -0.2227 4.4639 2.8821 H 0 0 0 0 0 0 -1.2989 3.5900 3.7225 H 0 0 0 0 0 0 1.0642 4.3715 -0.3579 H 0 0 0 0 0 0 -0.1875 4.2513 -1.5845 H 0 0 0 0 0 0 -2.5937 14.6006 3.9814 O 0 5 0 0 0 0 -2.5135 2.4812 2.7402 O 0 5 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 28 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 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 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 29 30 2 0 0 0 29 43 1 0 0 0 M CHG 2 42 -1 43 -1 M END > ZINC04468778 > 6_R_27_5_8_7 > 8_R_12_6_10_9 > 56.2882 > 7.91389e-05 > 1 > 6_R_27_5_8_7 > 8_R_12_6_10_9 $$$$ ZINC04468786 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.8804 4.5840 -1.9796 C 0 0 0 0 0 0 0.3484 3.4826 -1.1815 N 0 0 0 0 0 0 -0.6327 3.6274 -0.1883 C 0 0 0 0 0 0 -1.4406 2.6733 0.1739 N 0 0 0 0 0 0 -1.3466 1.4245 -0.4527 C 0 0 0 0 0 0 -2.0766 0.4757 -0.1653 O 0 0 0 0 0 0 -0.2553 1.1888 -1.5645 C 0 0 0 0 0 0 -0.1144 0.1014 -2.1233 O 0 0 0 0 0 0 0.5135 2.2530 -1.8378 N 0 0 0 0 0 0 1.2134 2.2246 -2.5580 H 0 0 0 0 0 0 -0.6392 5.2935 0.5387 S 0 0 0 0 0 0 -2.4151 5.6541 0.4883 C 0 0 0 0 0 0 -2.6705 7.1453 0.3269 C 0 0 0 0 0 0 -2.5630 7.7906 -0.8630 C 0 0 0 0 0 0 -2.6922 9.1741 -0.8892 N 0 0 0 0 0 0 -2.3959 10.1625 0.1325 C 0 0 1 0 0 0 -1.3292 10.2499 0.3458 H 0 0 0 0 0 0 -2.9152 11.2394 -0.8272 C 0 0 1 0 0 0 -2.1232 11.8746 -1.2261 H 0 0 0 0 0 0 -3.3197 10.0678 -1.7275 C 0 0 0 0 0 0 -4.0057 9.9399 -2.7191 O 0 0 0 0 0 0 -4.0770 11.9395 -0.2932 N 0 0 0 0 0 0 -4.5436 13.1068 -0.7458 C 0 0 0 0 0 0 -3.9021 13.8116 -1.5312 O 0 0 0 0 0 0 -5.9475 13.5247 -0.2479 C 0 0 0 0 0 0 -6.5284 14.6430 -0.5049 N 0 0 0 0 0 0 -5.7276 15.5423 -1.3039 O 0 0 0 0 0 0 -6.7203 12.5099 0.5457 C 0 0 0 0 0 0 -8.0874 12.3999 0.3995 C 0 0 0 0 0 0 -8.7775 11.1532 1.4042 S 0 0 0 0 0 0 -7.1695 10.8377 2.0248 C 0 0 0 0 0 0 -6.2284 11.6228 1.5177 N 0 0 0 0 0 0 -6.9091 9.8552 2.9497 N 0 0 0 0 0 0 -3.3425 9.6293 1.6075 S 0 0 0 0 0 0 -2.8871 7.8604 1.6653 C 0 0 0 0 0 0 -2.0645 7.1980 -2.2313 C 0 0 0 0 0 0 -1.2936 7.9346 -2.8861 O 0 0 0 0 0 0 1.5417 4.2462 -2.7773 H 0 0 0 0 0 0 0.0644 5.1419 -2.4431 H 0 0 0 0 0 0 1.4449 5.2782 -1.3568 H 0 0 0 0 0 0 -2.8847 5.1063 -0.3275 H 0 0 0 0 0 0 -2.8847 5.2713 1.3935 H 0 0 0 0 0 0 -4.6327 11.4225 0.3831 H 0 0 0 0 0 0 -4.9504 15.0219 -1.5296 H 0 0 0 0 0 0 -8.7183 12.9822 -0.2557 H 0 0 0 0 0 0 -5.9412 9.5688 3.0086 H 0 0 0 0 0 0 -7.5736 9.1002 3.0159 H 0 0 0 0 0 0 -3.6551 7.3370 2.2342 H 0 0 0 0 0 0 -1.9598 7.7736 2.2320 H 0 0 0 0 0 0 -2.3807 6.0185 -2.4908 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 9 1 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 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 35 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 46 1 0 0 0 33 47 1 0 0 0 34 35 1 0 0 0 35 48 1 0 0 0 35 49 1 0 0 0 36 37 2 0 0 0 36 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC04468786 > 16_R_34_15_18_17 > 18_R_22_16_20_19 > 16.3838 > 0.000120901 > 1 > 16_R_34_15_18_17 > 18_R_22_16_20_19 $$$$ ZINC04469040 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.0599 4.7068 2.9529 C 0 0 0 0 0 0 0.5600 4.0293 1.7091 C 0 0 0 0 0 0 1.8361 4.1165 1.0585 C 0 0 0 0 0 0 1.6372 3.3277 -0.0363 C 0 0 0 0 0 0 0.3509 2.8360 -0.0585 N 0 0 0 0 0 0 -0.2991 3.2575 1.0472 N 0 0 0 0 0 0 -0.2846 2.0137 -1.0200 C 0 0 0 0 0 0 -1.1255 0.9543 -0.6089 C 0 0 0 0 0 0 -1.7283 0.1151 -1.5705 C 0 0 0 0 0 0 -1.4987 0.3438 -2.9417 C 0 0 0 0 0 0 -0.6789 1.4088 -3.3582 C 0 0 0 0 0 0 -0.0752 2.2470 -2.3994 C 0 0 0 0 0 0 -2.2289 -0.7316 -4.1818 S 0 0 0 0 0 0 -1.1354 -1.6669 -4.4854 O 0 0 0 0 0 0 -3.3850 -1.3317 -3.4978 O 0 0 0 0 0 0 2.5641 3.0390 -0.9921 O 0 0 0 0 0 0 3.0696 4.7940 1.3714 C 0 0 0 0 0 0 3.6010 5.1423 2.5591 C 0 0 0 0 0 0 3.0788 4.8019 3.8686 C 0 0 0 0 0 0 3.3481 5.4414 5.0300 C 0 0 0 0 0 0 4.0883 6.6554 5.3058 C 0 0 0 0 0 0 4.5020 7.6104 4.4545 C 0 0 0 0 0 0 4.2047 6.7280 6.6630 N 0 0 0 0 0 0 4.3033 7.6040 7.1524 H 0 0 0 0 0 0 3.4690 5.7133 7.2607 N 0 0 0 0 0 0 2.9098 4.9131 6.3187 C 0 0 0 0 0 0 2.1764 3.9439 6.5169 O 0 0 0 0 0 0 3.3664 5.6414 8.6829 C 0 0 0 0 0 0 3.2311 4.4015 9.3558 C 0 0 0 0 0 0 3.1881 4.3545 10.7658 C 0 0 0 0 0 0 3.2842 5.5453 11.5108 C 0 0 0 0 0 0 3.4056 6.7827 10.8554 C 0 0 0 0 0 0 3.4493 6.8318 9.4481 C 0 0 0 0 0 0 3.2523 5.5099 13.3068 S 0 0 0 0 0 0 3.6611 4.1371 13.6429 O 0 0 0 0 0 0 4.2211 6.5530 13.6810 O 0 0 0 0 0 0 0.5633 5.6589 3.1159 H 0 0 0 0 0 0 -1.0080 4.9150 2.8853 H 0 0 0 0 0 0 0.2132 4.0813 3.8321 H 0 0 0 0 0 0 -1.2997 0.7794 0.4428 H 0 0 0 0 0 0 -2.3654 -0.7079 -1.2806 H 0 0 0 0 0 0 -0.5350 1.5597 -4.4186 H 0 0 0 0 0 0 0.5342 3.0732 -2.7338 H 0 0 0 0 0 0 2.2098 2.3206 -1.4965 H 0 0 0 0 0 0 3.6541 5.0942 0.5133 H 0 0 0 0 0 0 4.5401 5.6710 2.5172 H 0 0 0 0 0 0 2.5163 3.8809 3.9376 H 0 0 0 0 0 0 4.3232 7.5633 3.3928 H 0 0 0 0 0 0 5.0140 8.4894 4.8169 H 0 0 0 0 0 0 3.1727 3.4747 8.8045 H 0 0 0 0 0 0 3.0918 3.4177 11.2954 H 0 0 0 0 0 0 3.4700 7.6763 11.4593 H 0 0 0 0 0 0 3.5404 7.7965 8.9759 H 0 0 0 0 0 0 -2.5653 0.1915 -5.2774 O 0 5 0 0 0 0 1.8532 5.8354 13.6204 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 16 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 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 54 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 34 35 2 0 0 0 34 36 2 0 0 0 34 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC04469040 > 86.391 > 0.000105867 > 1 $$$$ ZINC04469495 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 5.0758 -1.3978 -0.2797 C 0 0 0 0 0 0 3.8451 -0.6909 -0.8501 C 0 0 0 0 0 0 4.0777 0.7085 -0.8101 O 0 0 0 0 0 0 3.0625 1.5522 -1.2056 C 0 0 0 0 0 0 1.8417 1.1179 -1.7782 C 0 0 0 0 0 0 0.8614 2.0556 -2.1547 C 0 0 0 0 0 0 1.0895 3.4312 -1.9675 C 0 0 0 0 0 0 2.3015 3.8812 -1.4042 C 0 0 0 0 0 0 3.2753 2.9335 -1.0261 C 0 0 0 0 0 0 2.5482 5.3071 -1.2171 C 0 0 0 0 0 0 2.7523 6.0841 -0.1050 C 0 0 0 0 0 0 2.9272 7.4085 -0.5274 N 0 0 0 0 0 0 2.8595 7.4615 -1.8178 N 0 0 0 0 0 0 2.6246 6.2063 -2.2711 N 0 0 0 0 0 0 2.5124 5.9687 -3.6618 C 0 0 0 0 0 0 1.7852 6.8175 -4.5524 C 0 0 0 0 0 0 1.8522 6.3599 -5.7739 N 0 0 0 0 0 0 2.6329 5.1970 -5.6740 O 0 0 0 0 0 0 3.0308 4.9763 -4.3448 N 0 0 0 0 0 0 1.0562 7.9794 -4.2551 N 0 0 0 0 0 0 2.7604 5.6558 1.3286 C 0 0 0 0 0 0 2.3864 4.5448 1.7036 O 0 0 0 0 0 0 3.2117 6.6154 2.1465 N 0 0 0 0 0 0 3.3265 6.5215 3.4961 N 0 0 0 0 0 0 3.6347 7.5719 4.1840 C 0 0 0 0 0 0 3.6947 8.9675 3.6840 C 0 0 0 0 0 0 2.6939 9.4691 2.8160 C 0 0 0 0 0 0 2.7470 10.7913 2.3398 C 0 0 0 0 0 0 3.7983 11.6335 2.7389 C 0 0 0 0 0 0 4.7831 11.1570 3.6235 C 0 0 0 0 0 0 4.7362 9.8276 4.1162 C 0 0 0 0 0 0 5.6732 9.3223 4.9915 O 0 0 0 0 0 0 6.5436 10.2368 5.6595 C 0 0 0 0 0 0 7.2925 9.5659 6.8146 C 0 0 0 0 0 0 6.7538 8.5864 7.3769 O 0 0 0 0 0 0 5.2579 -1.0881 0.7498 H 0 0 0 0 0 0 4.9455 -2.4797 -0.2877 H 0 0 0 0 0 0 5.9660 -1.1601 -0.8621 H 0 0 0 0 0 0 2.9660 -0.9487 -0.2572 H 0 0 0 0 0 0 3.6759 -1.0187 -1.8768 H 0 0 0 0 0 0 1.6332 0.0716 -1.9371 H 0 0 0 0 0 0 -0.0693 1.7178 -2.5856 H 0 0 0 0 0 0 0.3273 4.1410 -2.2536 H 0 0 0 0 0 0 4.2030 3.2657 -0.5832 H 0 0 0 0 0 0 1.0689 8.3877 -3.3312 H 0 0 0 0 0 0 0.6493 8.5246 -4.9995 H 0 0 0 0 0 0 3.4916 7.4939 1.7322 H 0 0 0 0 0 0 3.8833 7.4270 5.2372 H 0 0 0 0 0 0 1.8671 8.8400 2.5202 H 0 0 0 0 0 0 1.9798 11.1587 1.6741 H 0 0 0 0 0 0 3.8482 12.6499 2.3768 H 0 0 0 0 0 0 5.5746 11.8311 3.9137 H 0 0 0 0 0 0 7.2729 10.6391 4.9556 H 0 0 0 0 0 0 5.9803 11.0682 6.0845 H 0 0 0 0 0 0 8.3881 10.0754 7.1390 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 44 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 13 14 1 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 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 34 35 2 0 0 0 34 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC04469495 > 62.3807 > 8.64348e-05 > 1 $$$$ ZINC04517241 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.7171 4.5855 0.3786 C 0 0 0 0 0 0 0.6256 3.7209 0.1573 C 0 0 0 0 0 0 -0.5496 4.2328 -0.4366 C 0 0 0 0 0 0 -0.6136 5.5815 -0.8314 C 0 0 0 0 0 0 0.4939 6.4389 -0.6444 C 0 0 0 0 0 0 1.6613 5.9346 -0.0147 C 0 0 0 0 0 0 3.2541 7.1171 0.4046 Br 0 0 0 0 0 0 0.3882 7.7164 -1.0680 N 0 0 0 0 0 0 1.3114 8.3702 -1.9796 C 0 0 0 0 0 0 1.4757 9.8348 -1.6400 C 0 0 0 0 0 0 2.6725 10.3664 -1.2975 C 0 0 0 0 0 0 2.8206 11.7077 -0.9586 N 0 0 0 0 0 0 3.7258 12.0332 -0.6665 H 0 0 0 0 0 0 1.7067 12.5410 -0.9485 C 0 0 0 0 0 0 1.8001 13.7927 -0.6198 N 0 0 0 0 0 0 0.6221 14.5483 -0.6362 C 0 0 0 0 0 0 -0.5801 14.1726 -0.9515 N 0 0 0 0 0 0 -0.8011 12.8381 -1.3305 C 0 0 0 0 0 0 -1.9141 12.4170 -1.6496 O 0 0 0 0 0 0 0.3878 11.8840 -1.3483 C 0 0 0 0 0 0 0.3220 10.6425 -1.6679 N 0 0 0 0 0 0 0.7690 15.8535 -0.2697 N 0 0 0 0 0 0 -2.3048 6.2973 -1.6829 Br 0 0 0 0 0 0 0.7138 2.2891 0.5970 C 0 0 0 0 0 0 1.4302 1.9770 1.5481 O 0 0 0 0 0 0 0.0483 1.4258 -0.1653 N 0 0 0 0 0 0 0.1217 -0.0224 -0.1774 C 0 0 1 0 0 0 1.0289 -0.3650 0.3223 H 0 0 0 0 0 0 -1.1242 -0.6399 0.5056 C 0 0 0 0 0 0 -1.2348 -0.3378 2.0192 C 0 0 0 0 0 0 -2.4532 -0.9821 2.6816 C 0 0 0 0 0 0 -3.5838 -0.6666 2.2486 O 0 0 0 0 0 0 0.2475 -0.3612 -1.6747 C 0 0 0 0 0 0 -0.2099 0.4860 -2.4863 O 0 0 0 0 0 0 2.6064 4.2062 0.8614 H 0 0 0 0 0 0 -1.4073 3.5922 -0.5911 H 0 0 0 0 0 0 -0.5689 8.0075 -1.2279 H 0 0 0 0 0 0 2.2786 7.8692 -2.0065 H 0 0 0 0 0 0 0.9061 8.2979 -2.9898 H 0 0 0 0 0 0 3.5778 9.7779 -1.2419 H 0 0 0 0 0 0 -0.0066 16.4920 -0.2188 H 0 0 0 0 0 0 1.6573 16.2294 0.0138 H 0 0 0 0 0 0 -0.3163 1.7100 -1.0716 H 0 0 0 0 0 0 -2.0289 -0.3011 -0.0011 H 0 0 0 0 0 0 -1.0981 -1.7214 0.3670 H 0 0 0 0 0 0 -0.3345 -0.6760 2.5313 H 0 0 0 0 0 0 -1.3057 0.7352 2.1872 H 0 0 0 0 0 0 -2.2433 -1.7538 3.6443 O 0 5 0 0 0 0 0.8612 -1.4004 -1.9964 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 21 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 33 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 32 2 0 0 0 31 48 1 0 0 0 33 34 2 0 0 0 33 49 1 0 0 0 M CHG 2 48 -1 49 -1 M END > ZINC04517241 > 27_S_26_33_29_28 > -7.5872 > 8.96067e-05 > 1 > 27_S_26_33_29_28 $$$$ ZINC04619956 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -4.3887 -1.6107 -3.1254 C 0 0 0 0 0 0 -4.2764 -0.3254 -2.5392 O 0 0 0 0 0 0 -3.2428 -0.3718 -1.5903 N 0 0 0 0 0 0 -2.9834 0.7613 -1.0493 C 0 0 0 0 0 0 -3.7126 2.0335 -1.3394 C 0 0 0 0 0 0 -5.0787 2.1275 -1.1806 C 0 0 0 0 0 0 -5.6912 3.7046 -1.5928 S 0 0 0 0 0 0 -4.0499 4.1827 -1.9862 C 0 0 0 0 0 0 -3.1450 3.2266 -1.8177 N 0 0 0 0 0 0 -3.7417 5.4477 -2.4308 N 0 0 0 0 0 0 -1.8890 0.8899 0.0067 C 0 0 0 0 0 0 -1.6958 1.8980 0.6863 O 0 0 0 0 0 0 -1.1578 -0.2230 0.1483 N 0 0 0 0 0 0 -0.0502 -0.3766 1.0822 C 0 0 2 0 0 0 -0.3245 -0.2855 2.1335 H 0 0 0 0 0 0 1.1921 0.4397 0.7092 C 0 0 2 0 0 0 1.1090 0.9760 -0.2388 H 0 0 0 0 0 0 1.9281 -0.8143 0.5885 N 0 0 0 0 0 0 0.8035 -1.5977 0.7420 C 0 0 0 0 0 0 0.5905 -2.7849 0.6349 O 0 0 0 0 0 0 3.2888 -1.0326 0.3696 C 0 0 0 0 0 0 4.1863 -0.0541 0.6667 C 0 0 0 0 0 0 3.7619 1.3317 1.1663 C 0 0 0 0 0 0 2.1140 1.4163 1.9344 S 0 0 0 0 0 0 5.7036 -0.1735 0.4650 C 0 0 0 0 0 0 6.3042 -1.4962 0.7340 N 0 3 0 0 0 0 6.8135 -2.3740 -0.1890 C 0 0 0 0 0 0 7.1799 -3.5123 0.5278 C 0 0 0 0 0 0 6.8656 -3.3145 1.8630 C 0 0 0 0 0 0 6.3384 -2.0641 1.9852 N 0 0 0 0 0 0 5.8351 -1.4018 3.2002 C 0 0 0 0 0 0 4.4481 -1.9220 3.6129 C 0 0 0 0 0 0 4.2147 -1.5621 4.9583 O 0 0 0 0 0 0 7.0504 -4.1712 2.8799 N 0 0 0 0 0 0 3.6247 -2.4509 -0.1631 C 0 0 0 0 0 0 3.8235 -3.2816 0.7491 O 0 0 0 0 0 0 -4.6328 -2.3700 -2.3805 H 0 0 0 0 0 0 -5.1860 -1.6047 -3.8689 H 0 0 0 0 0 0 -3.4655 -1.8998 -3.6308 H 0 0 0 0 0 0 -5.7515 1.3457 -0.8648 H 0 0 0 0 0 0 -4.4115 6.1872 -2.2888 H 0 0 0 0 0 0 -2.7704 5.7180 -2.4128 H 0 0 0 0 0 0 -1.3804 -1.0147 -0.4414 H 0 0 0 0 0 0 4.4718 1.6981 1.9075 H 0 0 0 0 0 0 3.7925 2.0239 0.3244 H 0 0 0 0 0 0 5.9159 0.0848 -0.5732 H 0 0 0 0 0 0 6.2411 0.5566 1.0695 H 0 0 0 0 0 0 6.7894 -2.1640 -1.2499 H 0 0 0 0 0 0 7.5734 -4.4166 0.0910 H 0 0 0 0 0 0 6.5584 -1.6170 3.9874 H 0 0 0 0 0 0 5.8317 -0.3203 3.0833 H 0 0 0 0 0 0 3.6620 -1.5028 2.9870 H 0 0 0 0 0 0 4.3807 -3.0070 3.5164 H 0 0 0 0 0 0 3.3113 -1.7605 5.1662 H 0 0 0 0 0 0 7.1068 -5.1540 2.6537 H 0 0 0 0 0 0 6.5349 -3.9896 3.7311 H 0 0 0 0 0 0 4.1206 -2.4519 -1.3089 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 34 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 M CHG 2 26 1 57 -1 M END > ZINC04619956 > 14_S_13_16_19_15 > 16_R_24_18_14_17 > -40.0365 > 9.1793e-05 > 1 > 14_S_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC04621296 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.0705 -0.4139 -0.3441 C 0 0 0 0 0 0 -2.9444 1.1120 -0.3398 C 0 0 0 0 0 0 -4.0584 1.9261 -0.0177 C 0 0 0 0 0 0 -3.8592 3.3280 0.1128 C 0 0 0 0 0 0 -2.5586 3.8643 -0.1378 C 0 0 0 0 0 0 -1.5459 3.0679 -0.4920 N 0 0 0 0 0 0 -1.6934 1.7349 -0.6134 C 0 0 0 0 0 0 -0.4512 0.9768 -1.0749 C 0 0 0 0 0 0 -0.5703 -0.1365 -1.6399 O 0 0 0 0 0 0 -2.1447 5.3065 -0.0434 C 0 0 0 0 0 0 -0.7893 5.6921 0.0583 C 0 0 0 0 0 0 -0.4412 7.0453 0.1415 C 0 0 0 0 0 0 -1.4617 8.0126 0.1138 C 0 0 0 0 0 0 -2.8038 7.5729 0.0361 C 0 0 0 0 0 0 -3.1142 6.2579 -0.0427 N 0 0 0 0 0 0 -3.9601 8.5292 0.0616 C 0 0 0 0 0 0 -5.1335 8.1488 0.1206 O 0 0 0 0 0 0 -3.6405 10.0205 0.0154 C 0 0 0 0 0 0 -2.1955 10.4399 -0.2915 C 0 0 2 0 0 0 -1.1185 9.4483 0.2051 C 0 0 0 0 0 0 -0.0103 9.8502 0.5588 O 0 0 0 0 0 0 -1.9242 11.8060 0.0916 O 0 0 0 0 0 0 -1.8316 12.1171 1.4849 C 0 0 0 0 0 0 -4.5001 10.9504 0.1577 N 0 0 0 0 0 0 -4.8979 4.1178 0.4698 N 0 0 0 0 0 0 -5.4072 1.3243 0.1729 C 0 0 0 0 0 0 -5.9880 0.6127 -0.8974 C 0 0 0 0 0 0 -7.2403 -0.0112 -0.7683 C 0 0 0 0 0 0 -7.9513 0.0591 0.4524 C 0 0 0 0 0 0 -7.3904 0.7734 1.5356 C 0 0 0 0 0 0 -6.1365 1.4267 1.3860 C 0 0 0 0 0 0 -5.6434 2.2169 2.3877 O 0 0 0 0 0 0 -8.1330 0.8350 2.6948 O 0 0 0 0 0 0 -7.4449 0.5307 3.9000 C 0 0 0 0 0 0 -9.1796 -0.5382 0.6553 O 0 0 0 0 0 0 -9.7518 -1.2832 -0.4081 C 0 0 0 0 0 0 -2.1981 -0.8729 0.1223 H 0 0 0 0 0 0 -3.9255 -0.7813 0.2199 H 0 0 0 0 0 0 -3.1390 -0.7855 -1.3668 H 0 0 0 0 0 0 -0.0164 4.9326 0.0626 H 0 0 0 0 0 0 0.5999 7.3275 0.2147 H 0 0 0 0 0 0 -2.7084 11.7938 2.0461 H 0 0 0 0 0 0 -0.9477 11.6904 1.9572 H 0 0 0 0 0 0 -1.7560 13.1985 1.5983 H 0 0 0 0 0 0 -4.0591 11.8566 0.0624 H 0 0 0 0 0 0 -2.1066 10.4286 -1.3780 H 0 0 0 0 0 0 -4.6716 5.1081 0.3452 H 0 0 0 0 0 0 -5.7891 3.8842 0.0514 H 0 0 0 0 0 0 -5.4456 0.5358 -1.8292 H 0 0 0 0 0 0 -7.6261 -0.5460 -1.6217 H 0 0 0 0 0 0 -5.1476 2.9309 1.9777 H 0 0 0 0 0 0 -8.1355 0.0567 4.5969 H 0 0 0 0 0 0 -6.6104 -0.1552 3.7435 H 0 0 0 0 0 0 -7.0728 1.4380 4.3758 H 0 0 0 0 0 0 -9.1139 -2.1194 -0.6975 H 0 0 0 0 0 0 -10.7073 -1.6949 -0.0836 H 0 0 0 0 0 0 -9.9428 -0.6536 -1.2781 H 0 0 0 0 0 0 0.6776 1.4961 -0.9034 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 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 25 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 58 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 24 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 35 1 0 0 0 30 31 1 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 36 1 0 0 0 36 55 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 M CHG 1 58 -1 M END > ZINC04621296 > 107.213 > 6.52377e-05 > 1 > 19_R_22_20_18_46 $$$$ ZINC04621336 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 3.4947 -0.7409 0.5687 C 0 0 0 0 0 0 3.6446 -2.1071 0.8768 C 0 0 0 0 0 0 3.1776 -3.0990 -0.0165 C 0 0 0 0 0 0 2.5855 -2.6998 -1.2345 C 0 0 0 0 0 0 2.4331 -1.3337 -1.5440 C 0 0 0 0 0 0 2.8837 -0.3495 -0.6402 C 0 0 0 0 0 0 2.6951 1.1206 -0.9536 C 0 0 0 0 0 0 1.4231 1.6751 -0.2968 C 0 0 0 0 0 0 1.1734 3.1558 -0.6270 C 0 0 0 0 0 0 -0.1366 3.7062 -0.0035 C 0 0 1 0 0 0 -0.9551 3.0255 -0.2421 H 0 0 0 0 0 0 0.0107 3.7477 1.5418 C 0 0 0 0 0 0 -0.9066 4.7715 2.2142 C 0 0 0 0 0 0 -0.7422 6.0655 1.5808 N 0 0 0 0 0 0 -0.7940 6.1824 0.2472 C 0 0 0 0 0 0 -0.5686 5.0663 -0.5868 C 0 0 0 0 0 0 -0.8431 5.2951 -1.9508 C 0 0 0 0 0 0 -1.2017 6.4965 -2.4219 N 0 0 0 0 0 0 -1.3068 7.4629 -1.5278 C 0 0 0 0 0 0 -1.1530 7.3857 -0.2206 N 0 0 0 0 0 0 -1.6665 8.6822 -2.0113 N 0 0 0 0 0 0 -0.8100 4.3263 -2.8701 N 0 0 0 0 0 0 3.3341 -4.5621 0.2983 C 0 0 0 0 0 0 3.4371 -5.3893 -0.6095 O 0 0 0 0 0 0 3.2666 -4.8683 1.5929 N 0 0 0 0 0 0 3.1846 -6.1729 2.2229 C 0 0 1 0 0 0 2.8657 -6.9249 1.4999 H 0 0 0 0 0 0 4.5512 -6.5751 2.8343 C 0 0 0 0 0 0 5.6847 -6.7745 1.7996 C 0 0 0 0 0 0 7.0107 -7.2125 2.4244 C 0 0 0 0 0 0 7.5263 -6.4615 3.2823 O 0 0 0 0 0 0 2.0629 -6.0110 3.2653 C 0 0 0 0 0 0 1.8779 -4.8534 3.7233 O 0 0 0 0 0 0 3.8460 -0.0005 1.2719 H 0 0 0 0 0 0 4.1182 -2.3958 1.8057 H 0 0 0 0 0 0 2.2402 -3.4556 -1.9257 H 0 0 0 0 0 0 1.9638 -1.0514 -2.4741 H 0 0 0 0 0 0 2.6549 1.2529 -2.0353 H 0 0 0 0 0 0 3.5710 1.6709 -0.6075 H 0 0 0 0 0 0 1.4997 1.5365 0.7820 H 0 0 0 0 0 0 0.5675 1.0801 -0.6196 H 0 0 0 0 0 0 1.1646 3.2424 -1.7104 H 0 0 0 0 0 0 2.0223 3.7589 -0.3013 H 0 0 0 0 0 0 1.0351 4.0211 1.8011 H 0 0 0 0 0 0 -0.1458 2.7561 1.9699 H 0 0 0 0 0 0 -0.6813 4.8481 3.2782 H 0 0 0 0 0 0 -1.9481 4.4601 2.1227 H 0 0 0 0 0 0 -1.0109 6.8875 2.0990 H 0 0 0 0 0 0 -2.0545 8.6887 -2.9387 H 0 0 0 0 0 0 -2.0175 9.3371 -1.3342 H 0 0 0 0 0 0 -0.9521 4.5525 -3.8408 H 0 0 0 0 0 0 -0.5016 3.3953 -2.6387 H 0 0 0 0 0 0 2.9414 -4.1775 2.2626 H 0 0 0 0 0 0 4.8580 -5.8297 3.5694 H 0 0 0 0 0 0 4.4231 -7.5023 3.3939 H 0 0 0 0 0 0 5.3829 -7.5132 1.0579 H 0 0 0 0 0 0 5.8714 -5.8479 1.2599 H 0 0 0 0 0 0 7.5187 -8.2781 2.0080 O 0 5 0 0 0 0 1.3614 -7.0080 3.5399 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 32 33 2 0 0 0 32 59 1 0 0 0 M CHG 2 58 -1 59 -1 M END > ZINC04621336 > 10_S_16_12_9_11 > 26_S_25_32_28_27 > -127.851 > 0.000104229 > 1 > 10_S_16_12_9_11 > 26_S_25_32_28_27 $$$$ ZINC04621337 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.5495 8.3223 3.3419 C 0 0 0 0 0 0 1.3820 9.7195 3.4045 C 0 0 0 0 0 0 0.0938 10.2929 3.2960 C 0 0 0 0 0 0 -1.0240 9.4426 3.1507 C 0 0 0 0 0 0 -0.8587 8.0447 3.0873 C 0 0 0 0 0 0 0.4302 7.4803 3.1796 C 0 0 0 0 0 0 0.6160 5.9795 3.0899 C 0 0 0 0 0 0 0.9220 5.5335 1.6532 C 0 0 0 0 0 0 1.0907 4.0106 1.5252 C 0 0 0 0 0 0 1.3443 3.5385 0.0753 C 0 0 1 0 0 0 0.6188 4.0068 -0.5913 H 0 0 0 0 0 0 2.7268 3.9836 -0.3894 C 0 0 0 0 0 0 3.7005 3.0987 -0.6586 C 0 0 0 0 0 0 3.4898 1.7327 -0.5748 N 0 0 0 0 0 0 2.2751 1.1950 -0.3706 C 0 0 0 0 0 0 1.1681 2.0199 -0.0782 C 0 0 0 0 0 0 -0.0632 1.3511 0.0177 C 0 0 0 0 0 0 -0.1659 0.0221 -0.1167 N 0 0 0 0 0 0 0.9604 -0.6276 -0.3545 C 0 0 0 0 0 0 2.1755 -0.1356 -0.5061 N 0 0 0 0 0 0 0.8483 -1.9763 -0.4891 N 0 0 0 0 0 0 -1.2139 1.9951 0.2322 N 0 0 0 0 0 0 -0.1013 11.7834 3.3702 C 0 0 0 0 0 0 -1.1601 12.2548 3.7892 O 0 0 0 0 0 0 0.9044 12.5078 2.8821 N 0 0 0 0 0 0 0.9684 13.9357 2.6309 C 0 0 1 0 0 0 -0.0363 14.3579 2.5838 H 0 0 0 0 0 0 1.7901 14.6527 3.7328 C 0 0 0 0 0 0 1.1630 14.5911 5.1464 C 0 0 0 0 0 0 1.9686 15.3466 6.2051 C 0 0 0 0 0 0 3.1574 15.0015 6.3885 O 0 0 0 0 0 0 1.5914 14.0378 1.2266 C 0 0 0 0 0 0 2.3488 13.0968 0.8732 O 0 0 0 0 0 0 2.5437 7.9070 3.4149 H 0 0 0 0 0 0 2.2478 10.3549 3.5353 H 0 0 0 0 0 0 -2.0115 9.8765 3.0814 H 0 0 0 0 0 0 -1.7260 7.4143 2.9634 H 0 0 0 0 0 0 -0.2840 5.4862 3.4584 H 0 0 0 0 0 0 1.4255 5.6831 3.7582 H 0 0 0 0 0 0 1.8250 6.0424 1.3149 H 0 0 0 0 0 0 0.1187 5.8697 0.9962 H 0 0 0 0 0 0 0.1875 3.5462 1.9188 H 0 0 0 0 0 0 1.9021 3.6695 2.1703 H 0 0 0 0 0 0 2.9124 5.0462 -0.4790 H 0 0 0 0 0 0 4.6907 3.3901 -0.9779 H 0 0 0 0 0 0 4.2280 1.0832 -0.7949 H 0 0 0 0 0 0 -0.0822 -2.3249 -0.6430 H 0 0 0 0 0 0 1.6195 -2.4422 -0.9347 H 0 0 0 0 0 0 -2.0536 1.4670 0.4044 H 0 0 0 0 0 0 -1.2209 2.9784 0.4537 H 0 0 0 0 0 0 1.6363 12.0619 2.3371 H 0 0 0 0 0 0 2.7992 14.2395 3.7653 H 0 0 0 0 0 0 1.9116 15.6992 3.4509 H 0 0 0 0 0 0 0.1508 14.9933 5.1198 H 0 0 0 0 0 0 1.0801 13.5579 5.4786 H 0 0 0 0 0 0 1.3747 16.2386 6.8519 O 0 5 0 0 0 0 1.2583 14.9979 0.4994 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 32 33 2 0 0 0 32 57 1 0 0 0 M CHG 2 56 -1 57 -1 M END > ZINC04621337 > 10_S_16_12_9_11 > 26_S_25_32_28_27 > -125.445 > 8.28081e-05 > 1 > 10_S_16_12_9_11 > 26_S_25_32_28_27 $$$$ ZINC04621394 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.0849 1.0585 -2.2234 C 0 0 0 0 0 0 3.8482 2.4372 -1.5744 C 0 0 2 0 0 0 3.0609 2.8914 -2.1797 H 0 0 0 0 0 0 5.1002 3.3389 -1.6772 C 0 0 0 0 0 0 5.5238 3.5701 -3.0468 N 0 0 0 0 0 0 6.5942 2.9451 -3.6759 C 0 0 0 0 0 0 6.7116 3.4035 -4.9614 C 0 0 0 0 0 0 5.6711 4.3715 -5.1490 C 0 0 0 0 0 0 4.9338 4.4619 -3.9328 C 0 0 0 0 0 0 3.8363 5.3302 -3.7957 C 0 0 0 0 0 0 3.4524 6.1392 -4.8824 C 0 0 0 0 0 0 4.1714 6.0852 -6.0988 C 0 0 0 0 0 0 5.2613 5.1946 -6.2221 C 0 0 0 0 0 0 3.7664 6.9327 -7.2752 C 0 0 0 0 0 0 3.9996 6.5532 -8.4239 O 0 0 0 0 0 0 3.2330 8.1113 -6.9609 N 0 0 0 0 0 0 2.8811 9.2210 -7.8272 C 0 0 1 0 0 0 3.4009 9.1355 -8.7824 H 0 0 0 0 0 0 1.3492 9.2706 -8.0622 C 0 0 0 0 0 0 0.7719 8.0511 -8.8202 C 0 0 0 0 0 0 -0.7365 8.1426 -9.0577 C 0 0 0 0 0 0 -1.1347 8.1319 -10.2444 O 0 0 0 0 0 0 3.4339 10.4565 -7.0937 C 0 0 0 0 0 0 3.5077 10.3848 -5.8395 O 0 0 0 0 0 0 3.3303 2.4025 -0.1071 C 0 0 1 0 0 0 4.1723 2.3553 0.5855 H 0 0 0 0 0 0 2.4421 3.6463 0.1921 C 0 0 0 0 0 0 0.9633 3.1853 0.1324 C 0 0 0 0 0 0 1.0743 1.7018 0.3269 C 0 0 0 0 0 0 2.3833 1.2677 0.2232 C 0 0 0 0 0 0 2.6202 -0.0751 0.5329 C 0 0 0 0 0 0 1.6089 -0.8978 0.8527 N 0 0 0 0 0 0 0.3963 -0.3518 0.8937 C 0 0 0 0 0 0 0.0490 0.9043 0.6643 N 0 0 0 0 0 0 -0.6241 -1.1882 1.2102 N 0 0 0 0 0 0 3.8452 -0.5986 0.5489 N 0 0 0 0 0 0 3.1918 0.4350 -2.1928 H 0 0 0 0 0 0 4.3388 1.1639 -3.2786 H 0 0 0 0 0 0 4.9039 0.5234 -1.7461 H 0 0 0 0 0 0 4.9103 4.3120 -1.2223 H 0 0 0 0 0 0 5.9309 2.9021 -1.1222 H 0 0 0 0 0 0 7.1926 2.2125 -3.1555 H 0 0 0 0 0 0 7.4397 3.1114 -5.7027 H 0 0 0 0 0 0 3.2864 5.3836 -2.8710 H 0 0 0 0 0 0 2.6026 6.8037 -4.7875 H 0 0 0 0 0 0 5.7877 5.1554 -7.1643 H 0 0 0 0 0 0 3.2980 8.4632 -6.0109 H 0 0 0 0 0 0 0.8357 9.3781 -7.1058 H 0 0 0 0 0 0 1.1124 10.1744 -8.6247 H 0 0 0 0 0 0 1.2755 7.9384 -9.7797 H 0 0 0 0 0 0 0.9564 7.1358 -8.2610 H 0 0 0 0 0 0 2.6458 3.9566 1.2177 H 0 0 0 0 0 0 2.6447 4.5136 -0.4373 H 0 0 0 0 0 0 0.3453 3.6525 0.8992 H 0 0 0 0 0 0 0.5240 3.3843 -0.8456 H 0 0 0 0 0 0 -1.5369 -0.8490 0.9588 H 0 0 0 0 0 0 -0.4299 -2.1655 1.0835 H 0 0 0 0 0 0 3.8844 -1.6042 0.5375 H 0 0 0 0 0 0 4.5435 -0.1176 0.0070 H 0 0 0 0 0 0 -1.4817 8.1826 -8.0531 O 0 5 0 0 0 0 3.8362 11.4214 -7.7786 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 60 1 0 0 0 23 24 2 0 0 0 23 61 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 M CHG 2 60 -1 61 -1 M END > ZINC04621394 > 2_S_4_25_1_3 > 17_S_16_23_19_18 > 25_R_30_2_27_26 > -118.979 > 9.49211e-05 > 1 > 2_S_4_25_1_3 > 17_S_16_23_19_18 > 25_R_30_2_27_26 $$$$ ZINC04621446 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.5296 4.1533 2.6828 C 0 0 0 0 0 0 1.4241 4.6167 1.5319 C 0 0 2 0 0 0 2.4816 4.6141 1.8046 H 0 0 0 0 0 0 1.0198 5.8529 0.7216 C 0 0 2 0 0 0 0.0952 6.3149 1.0735 H 0 0 0 0 0 0 0.8497 4.8920 -0.4596 C 0 0 0 0 0 0 0.5908 4.9851 -1.6401 O 0 0 0 0 0 0 1.1820 3.8180 0.3182 N 0 0 0 0 0 0 1.4567 2.1926 -0.0896 S 0 0 0 0 0 0 1.2031 1.3749 1.1038 O 0 0 0 0 0 0 2.7574 2.1065 -0.7650 O 0 0 0 0 0 0 0.3334 1.7113 -1.2229 O 0 0 0 0 0 0 2.1291 6.7756 0.5229 N 0 0 0 0 0 0 1.9806 8.0240 0.0612 C 0 0 0 0 0 0 0.8795 8.5319 -0.1486 O 0 0 0 0 0 0 3.3090 8.7280 -0.1902 C 0 0 0 0 0 0 4.4235 8.1113 -0.0611 N 0 0 0 0 0 0 5.5327 8.9214 -0.3480 O 0 0 0 0 0 0 6.6938 8.2993 0.1833 C 0 0 0 0 0 0 7.8702 9.2604 -0.0293 C 0 0 0 0 0 0 7.5325 10.5798 0.4890 N 0 0 0 0 0 0 7.5748 10.9271 1.7797 C 0 0 0 0 0 0 8.0795 10.2062 2.6363 O 0 0 0 0 0 0 6.9414 12.2147 2.0296 C 0 0 0 0 0 0 7.3580 12.9424 3.0933 C 0 0 0 0 0 0 6.7311 14.2468 3.3800 C 0 0 0 0 0 0 5.6502 14.6647 2.4639 C 0 0 0 0 0 0 5.2923 13.8634 1.4426 C 0 0 0 0 0 0 5.9044 12.6420 1.1918 N 0 0 0 0 0 0 5.0672 15.8397 2.7193 O 0 0 0 0 0 0 7.0753 14.9608 4.3215 O 0 0 0 0 0 0 3.1844 10.1276 -0.6112 C 0 0 0 0 0 0 3.6323 10.7084 -1.7723 C 0 0 0 0 0 0 3.3514 12.1051 -1.8466 C 0 0 0 0 0 0 2.7001 12.5746 -0.7360 C 0 0 0 0 0 0 2.4323 11.3106 0.4343 S 0 0 0 0 0 0 0.7973 3.1524 3.0240 H 0 0 0 0 0 0 0.6233 4.8180 3.5423 H 0 0 0 0 0 0 -0.5244 4.1332 2.4022 H 0 0 0 0 0 0 0.6421 2.0172 -2.0593 H 0 0 0 0 0 0 3.0774 6.4405 0.6147 H 0 0 0 0 0 0 6.5693 8.0969 1.2497 H 0 0 0 0 0 0 6.8851 7.3459 -0.3125 H 0 0 0 0 0 0 8.7739 8.8749 0.4466 H 0 0 0 0 0 0 8.0868 9.3516 -1.0937 H 0 0 0 0 0 0 7.1558 11.2495 -0.1607 H 0 0 0 0 0 0 8.1473 12.6002 3.7477 H 0 0 0 0 0 0 4.4974 14.1183 0.7577 H 0 0 0 0 0 0 5.5118 16.1700 3.4918 H 0 0 0 0 0 0 5.4705 11.9782 0.5590 H 0 0 0 0 0 0 4.1438 10.1758 -2.5615 H 0 0 0 0 0 0 3.6262 12.7043 -2.7036 H 0 0 0 0 0 0 2.3523 13.5787 -0.5323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 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 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 47 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 28 2 0 0 0 28 48 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 30 49 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 34 35 2 0 0 0 34 52 1 0 0 0 35 36 1 0 0 0 35 53 1 0 0 0 M END > ZINC04621446 > 2_R_8_4_1_3 > 4_R_13_6_2_5 > -56.3981 > 8.0965e-05 > 1 > 2_R_8_4_1_3 > 4_R_13_6_2_5 $$$$ ZINC04621446 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.2355 4.0172 2.4707 C 0 0 0 0 0 0 1.2170 4.4904 1.3974 C 0 0 2 0 0 0 2.2523 4.4626 1.7439 H 0 0 0 0 0 0 0.8918 5.7519 0.5906 C 0 0 2 0 0 0 -0.0480 6.2220 0.8874 H 0 0 0 0 0 0 0.7905 4.8217 -0.6224 C 0 0 0 0 0 0 0.6176 4.9465 -1.8157 O 0 0 0 0 0 0 1.0486 3.7243 0.1509 N 0 0 0 0 0 0 1.3245 2.1038 -0.2748 S 0 0 0 0 0 0 0.9546 1.2633 0.8715 O 0 0 0 0 0 0 2.6763 2.0060 -0.8394 O 0 0 0 0 0 0 0.2924 1.6744 -1.5110 O 0 0 0 0 0 0 2.0278 6.6581 0.4930 N 0 0 0 0 0 0 1.9296 7.9300 0.0847 C 0 0 0 0 0 0 0.8504 8.4722 -0.1523 O 0 0 0 0 0 0 3.2850 8.6118 -0.0684 C 0 0 0 0 0 0 4.3770 7.9646 0.1078 N 0 0 0 0 0 0 5.5145 8.7590 -0.0981 O 0 0 0 0 0 0 6.6420 8.1106 0.4703 C 0 0 0 0 0 0 7.8169 9.0904 0.3828 C 0 0 0 0 0 0 7.3921 10.3767 0.9075 N 0 0 0 0 0 0 8.1672 11.3548 1.3746 C 0 0 0 0 0 0 9.3942 11.2796 1.4307 O 0 0 0 0 0 0 7.4051 12.5765 1.8219 C 0 0 0 0 0 0 8.1005 13.7257 2.2498 C 0 0 0 0 0 0 7.3598 14.8397 2.6564 C 0 0 0 0 0 0 5.9618 14.7919 2.6319 C 0 0 0 0 0 0 5.3501 13.6015 2.1892 C 0 0 0 0 0 0 6.0464 12.5203 1.7950 N 0 0 0 0 0 0 5.2477 15.8884 3.0360 O 0 0 0 0 0 0 7.9449 15.9870 3.0828 O 0 0 0 0 0 0 3.2140 10.0257 -0.4566 C 0 0 0 0 0 0 3.7633 10.6306 -1.5606 C 0 0 0 0 0 0 3.5196 12.0351 -1.6133 C 0 0 0 0 0 0 2.7922 12.4887 -0.5440 C 0 0 0 0 0 0 2.4083 11.1973 0.5631 S 0 0 0 0 0 0 0.4620 3.0041 2.8059 H 0 0 0 0 0 0 0.2784 4.6605 3.3503 H 0 0 0 0 0 0 -0.7960 4.0222 2.1156 H 0 0 0 0 0 0 0.6736 1.9990 -2.3097 H 0 0 0 0 0 0 2.9640 6.2968 0.6075 H 0 0 0 0 0 0 6.4522 7.8572 1.5156 H 0 0 0 0 0 0 6.8690 7.1846 -0.0611 H 0 0 0 0 0 0 8.6786 8.7082 0.9329 H 0 0 0 0 0 0 8.1248 9.2209 -0.6552 H 0 0 0 0 0 0 6.4010 10.5923 0.9071 H 0 0 0 0 0 0 9.1812 13.7437 2.2627 H 0 0 0 0 0 0 4.2740 13.5153 2.1517 H 0 0 0 0 0 0 4.3110 15.7524 3.0174 H 0 0 0 0 0 0 7.2197 16.5635 3.2921 H 0 0 0 0 0 0 4.3312 10.1123 -2.3198 H 0 0 0 0 0 0 3.8822 12.6518 -2.4234 H 0 0 0 0 0 0 2.4606 13.4959 -0.3385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 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 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 26 2 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 30 1 0 0 0 27 28 2 0 0 0 28 48 1 0 0 0 28 29 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 32 36 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 51 1 0 0 0 34 35 2 0 0 0 34 52 1 0 0 0 35 36 1 0 0 0 35 53 1 0 0 0 M END > ZINC04621446 > 2_R_8_4_1_3 > 4_R_13_6_2_5 > -77.3451 > 6.96031e-05 > 1 > 2_R_8_4_1_3 > 4_R_13_6_2_5 $$$$ ZINC04622778 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -11.4223 13.0812 4.8836 C 0 0 0 0 0 0 -11.5248 12.0621 3.7423 C 0 0 0 0 0 0 -12.8349 11.2627 3.7809 C 0 0 0 0 0 0 -12.9310 10.2444 2.6365 C 0 0 0 0 0 0 -14.1930 9.5107 2.7121 N 0 0 1 0 0 0 -14.6026 8.4236 1.4560 S 0 0 0 0 0 0 -14.3211 9.0950 0.1791 O 0 0 0 0 0 0 -15.9328 7.8889 1.7730 O 0 0 0 0 0 0 -13.3958 7.1215 1.7016 C 0 0 0 0 0 0 -13.6256 6.1202 2.6705 C 0 0 0 0 0 0 -12.6666 5.1015 2.8791 C 0 0 0 0 0 0 -11.4787 5.0764 2.1169 C 0 0 0 0 0 0 -11.2776 6.0992 1.1416 C 0 0 0 0 0 0 -12.2188 7.1196 0.9280 C 0 0 0 0 0 0 -10.0512 5.7843 0.5855 N 0 0 0 0 0 0 -9.5488 6.2515 -0.1509 H 0 0 0 0 0 0 -9.6069 4.6801 1.2022 C 0 0 0 0 0 0 -10.4136 4.1949 2.1433 N 0 0 0 0 0 0 -8.0618 3.9874 0.7436 S 0 0 0 0 0 0 -8.0016 2.6083 1.9409 C 0 0 0 0 0 0 -6.7458 1.7423 1.8546 C 0 0 0 0 0 0 -6.4713 0.9914 2.7877 O 0 0 0 0 0 0 -5.9988 1.8734 0.7453 N 0 0 0 0 0 0 -4.8026 1.1986 0.3916 C 0 0 0 0 0 0 -3.9141 1.8591 -0.4801 C 0 0 0 0 0 0 -2.7152 1.2431 -0.8941 C 0 0 0 0 0 0 -2.4191 -0.0659 -0.4471 C 0 0 0 0 0 0 -3.3068 -0.7439 0.4200 C 0 0 0 0 0 0 -4.4993 -0.1115 0.8270 C 0 0 0 0 0 0 -3.0270 -2.1460 0.8675 C 0 0 0 0 0 0 -3.9076 -2.9904 0.9653 O 0 0 0 0 0 0 -1.7724 -2.4081 1.2089 N 0 0 0 0 0 0 -1.8080 1.9666 -1.8440 C 0 0 0 0 0 0 -2.2329 2.7712 -2.6637 O 0 0 0 0 0 0 -0.5077 1.7478 -1.6996 N 0 0 0 0 0 0 -12.2358 13.8063 4.8406 H 0 0 0 0 0 0 -11.4611 12.5916 5.8572 H 0 0 0 0 0 0 -10.4840 13.6341 4.8286 H 0 0 0 0 0 0 -10.6758 11.3792 3.7938 H 0 0 0 0 0 0 -11.4430 12.5838 2.7877 H 0 0 0 0 0 0 -13.6802 11.9510 3.7255 H 0 0 0 0 0 0 -12.9159 10.7491 4.7399 H 0 0 0 0 0 0 -12.1002 9.5389 2.6796 H 0 0 0 0 0 0 -12.8729 10.7521 1.6719 H 0 0 0 0 0 0 -14.3846 9.0871 3.6167 H 0 0 0 0 0 0 -14.5451 6.1379 3.2404 H 0 0 0 0 0 0 -12.8341 4.3285 3.6139 H 0 0 0 0 0 0 -12.0721 7.8909 0.1860 H 0 0 0 0 0 0 -8.8689 1.9643 1.7933 H 0 0 0 0 0 0 -8.0724 3.0110 2.9520 H 0 0 0 0 0 0 -6.3076 2.6063 0.1231 H 0 0 0 0 0 0 -4.1445 2.8520 -0.8411 H 0 0 0 0 0 0 -1.5324 -0.5705 -0.8014 H 0 0 0 0 0 0 -5.1812 -0.6549 1.4668 H 0 0 0 0 0 0 -1.0887 -1.6728 1.2093 H 0 0 0 0 0 0 -1.5697 -3.3334 1.5502 H 0 0 0 0 0 0 -0.1762 1.1409 -0.9714 H 0 0 0 0 0 0 0.1193 2.2482 -2.3083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 48 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 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 33 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 M END > ZINC04622778 > -109.167 > 9.95254e-05 > 1 > 5_S_6_4_45 $$$$ ZINC04623776 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 10.2102 8.8297 1.3689 C 0 0 0 0 0 0 10.3811 8.5778 -0.0705 N 0 3 0 0 0 0 9.4089 8.9776 -0.9297 C 0 0 0 0 0 0 9.5511 8.7787 -2.3199 C 0 0 0 0 0 0 10.6926 8.1055 -2.7986 C 0 0 0 0 0 0 11.6782 7.6715 -1.8809 C 0 0 0 0 0 0 11.5346 8.0291 -0.5210 C 0 0 0 0 0 0 12.6618 6.7110 -2.2615 N 0 0 0 0 0 0 13.9968 6.6303 -1.6381 C 0 0 0 0 0 0 14.2504 5.1363 -1.3774 C 0 0 0 0 0 0 12.9140 4.5568 -1.7194 C 0 0 0 0 0 0 12.3121 3.5209 -1.0888 C 0 0 0 0 0 0 10.8755 3.2762 -1.1384 C 0 0 0 0 0 0 9.9971 4.1142 -0.5125 C 0 0 0 0 0 0 8.6564 3.9660 -0.8596 N 0 0 0 0 0 0 7.9905 2.7540 -1.3322 C 0 0 2 0 0 0 7.8035 2.0420 -0.5259 H 0 0 0 0 0 0 8.8998 2.1995 -2.4345 C 0 0 0 0 0 0 10.3809 2.1062 -1.9982 C 0 0 0 0 0 0 6.7736 3.6259 -1.6726 C 0 0 2 0 0 0 6.4649 3.5500 -2.7159 H 0 0 0 0 0 0 7.6812 4.8149 -1.3453 C 0 0 0 0 0 0 7.6119 6.0182 -1.4957 O 0 0 0 0 0 0 5.6960 3.4842 -0.7033 N 0 0 0 0 0 0 4.6786 2.6207 -0.8104 C 0 0 0 0 0 0 4.5429 1.8633 -1.7730 O 0 0 0 0 0 0 3.7226 2.6788 0.3752 C 0 0 0 0 0 0 3.9187 3.4894 1.3540 N 0 0 0 0 0 0 2.8793 3.3707 2.3368 O 0 0 0 0 0 0 2.5863 1.7191 0.2659 C 0 0 0 0 0 0 2.6267 0.5029 0.8599 N 0 0 0 0 0 0 1.5022 -0.1501 0.6273 C 0 0 0 0 0 0 0.3714 0.7475 -0.3324 S 0 0 0 0 0 0 1.4583 2.0379 -0.4121 N 0 0 0 0 0 0 1.3182 -1.3799 1.1120 N 0 0 0 0 0 0 10.2888 5.2924 0.5130 C 0 0 0 0 0 0 9.3687 6.0973 0.7834 O 0 0 0 0 0 0 12.1973 5.4838 -2.5643 C 0 0 0 0 0 0 11.3394 5.2398 -3.4157 O 0 0 0 0 0 0 10.8108 8.1140 1.9325 H 0 0 0 0 0 0 10.5234 9.8504 1.5823 H 0 0 0 0 0 0 9.1614 8.6803 1.6273 H 0 0 0 0 0 0 8.5270 9.4114 -0.4831 H 0 0 0 0 0 0 8.7536 9.0465 -2.9992 H 0 0 0 0 0 0 10.7596 7.8311 -3.8441 H 0 0 0 0 0 0 12.2128 7.7061 0.2532 H 0 0 0 0 0 0 14.0746 7.1966 -0.7118 H 0 0 0 0 0 0 14.7431 7.0327 -2.3240 H 0 0 0 0 0 0 14.5162 4.9342 -0.3387 H 0 0 0 0 0 0 15.0181 4.7286 -2.0358 H 0 0 0 0 0 0 12.8862 2.9583 -0.3690 H 0 0 0 0 0 0 8.8521 2.8476 -3.3112 H 0 0 0 0 0 0 8.5464 1.2240 -2.7692 H 0 0 0 0 0 0 11.0193 2.0062 -2.8768 H 0 0 0 0 0 0 10.5207 1.2004 -1.4080 H 0 0 0 0 0 0 5.7360 4.0628 0.1260 H 0 0 0 0 0 0 3.1903 3.9285 3.0373 H 0 0 0 0 0 0 0.5641 -1.9524 0.7645 H 0 0 0 0 0 0 2.1102 -1.8658 1.5048 H 0 0 0 0 0 0 11.4631 5.4700 0.8967 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 2 0 0 0 5 45 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 46 1 0 0 0 8 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 29 57 1 0 0 0 30 34 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 35 1 0 0 0 33 34 1 0 0 0 35 58 1 0 0 0 35 59 1 0 0 0 36 37 2 0 0 0 36 60 1 0 0 0 38 39 2 0 0 0 M CHG 2 2 1 60 -1 M END > ZINC04623776 > 16_R_15_20_18_17 > 20_R_24_22_16_21 > 23.1779 > 0.000127542 > 1 > 16_R_15_20_18_17 > 20_R_24_22_16_21 $$$$ ZINC04627251 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.1651 1.4036 -4.0283 C 0 0 0 0 0 0 -0.2986 0.5186 -4.6955 C 0 0 0 0 0 0 1.0911 0.7469 -4.6932 C 0 0 0 0 0 0 1.6338 1.8760 -4.0199 C 0 0 0 0 0 0 0.7468 2.7608 -3.3613 C 0 0 0 0 0 0 -0.6478 2.5278 -3.3547 C 0 0 0 0 0 0 -1.5980 3.4698 -2.6220 C 0 0 0 0 0 0 -1.9478 3.1015 -1.1743 C 0 0 0 0 0 0 -3.0384 3.6072 -0.5392 C 0 0 0 0 0 0 -3.3201 3.1872 0.7559 N 0 0 0 0 0 0 -3.0378 1.9260 1.4168 C 0 0 2 0 0 0 -3.6103 1.0900 1.0121 H 0 0 0 0 0 0 -3.6362 2.5199 2.6987 C 0 0 2 0 0 0 -4.5979 2.0885 2.9777 H 0 0 0 0 0 0 -3.7135 3.8272 1.9100 C 0 0 0 0 0 0 -3.9344 4.9862 2.1918 O 0 0 0 0 0 0 -2.6417 2.5980 3.7567 N 0 0 0 0 0 0 -2.5405 1.8042 4.8217 C 0 0 0 0 0 0 -3.4556 1.0427 5.1407 O 0 0 0 0 0 0 -1.2538 1.9065 5.5272 C 0 0 0 0 0 0 -1.1666 1.3672 6.7605 C 0 0 0 0 0 0 0.2702 1.3553 7.7239 Cl 0 0 0 0 0 0 -0.0962 2.5128 4.8179 C 0 0 0 0 0 0 1.0679 1.8406 4.5345 C 0 0 0 0 0 0 2.1670 2.8250 3.6059 S 0 0 0 0 0 0 0.9875 4.1270 3.6665 C 0 0 0 0 0 0 -0.1140 3.8356 4.3532 N 0 0 0 0 0 0 1.1947 5.3353 3.0442 N 0 0 0 0 0 0 -1.2332 1.6705 1.2373 S 0 0 0 0 0 0 -0.9957 2.0784 -0.5292 C 0 0 0 0 0 0 -4.1697 4.5208 -1.1398 C 0 0 0 0 0 0 -3.8288 5.3544 -2.0048 O 0 0 0 0 0 0 3.1227 2.1432 -3.9893 C 0 0 0 0 0 0 3.8804 1.3436 -4.5951 O 0 0 0 0 0 0 1.9012 -0.1378 -5.3466 O 0 0 0 0 0 0 -2.2289 1.2191 -4.0286 H 0 0 0 0 0 0 -0.6970 -0.3421 -5.2096 H 0 0 0 0 0 0 1.1563 3.6194 -2.8480 H 0 0 0 0 0 0 -2.5102 3.5520 -3.2131 H 0 0 0 0 0 0 -1.1609 4.4689 -2.6129 H 0 0 0 0 0 0 -1.8692 3.2299 3.5693 H 0 0 0 0 0 0 -2.0203 0.9014 7.2323 H 0 0 0 0 0 0 1.3286 0.8230 4.7768 H 0 0 0 0 0 0 0.3466 5.8427 2.8363 H 0 0 0 0 0 0 1.8266 5.3003 2.2568 H 0 0 0 0 0 0 -1.0835 1.1443 -1.0837 H 0 0 0 0 0 0 0.0326 2.4203 -0.6483 H 0 0 0 0 0 0 2.7910 0.2301 -5.2022 H 0 0 0 0 0 0 -5.3313 4.2811 -0.7348 O 0 5 0 0 0 0 3.5632 3.1351 -3.3666 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 30 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 33 34 2 0 0 0 33 50 1 0 0 0 35 48 1 0 0 0 M CHG 2 49 -1 50 -1 M END > ZINC04627251 > 11_S_29_10_13_12 > 13_S_17_11_15_14 > -4.51829 > 0.000105943 > 1 > 11_S_29_10_13_12 > 13_S_17_11_15_14 $$$$ ZINC04627261 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -7.0263 3.3502 -5.8566 C 0 0 0 0 0 0 -7.7150 4.4328 -5.0552 C 0 0 0 0 0 0 -7.5713 4.8346 -3.8033 C 0 0 0 0 0 0 -8.4139 5.8668 -3.5741 O 0 0 0 0 0 0 -9.1044 6.0963 -4.7301 C 0 0 0 0 0 0 -9.9682 6.9536 -4.9037 O 0 0 0 0 0 0 -8.6610 5.1912 -5.6538 O 0 0 0 0 0 0 -6.6498 4.3804 -2.6925 C 0 0 0 0 0 0 -5.3925 3.9934 -3.2159 O 0 0 0 0 0 0 -4.5904 3.5432 -2.1571 N 0 0 0 0 0 0 -3.5169 2.9317 -2.5059 C 0 0 0 0 0 0 -2.5720 2.5156 -1.4116 C 0 0 0 0 0 0 -2.4858 3.2197 -0.2277 C 0 0 0 0 0 0 -1.2838 2.5669 0.8582 S 0 0 0 0 0 0 -0.9459 1.3273 -0.3348 C 0 0 0 0 0 0 -1.7092 1.4091 -1.4166 N 0 0 0 0 0 0 0.0282 0.3777 -0.1642 N 0 0 0 0 0 0 -3.0761 2.5957 -3.9574 C 0 0 0 0 0 0 -3.8360 2.5803 -4.9287 O 0 0 0 0 0 0 -1.7795 2.2976 -4.0829 N 0 0 0 0 0 0 -1.1189 1.7409 -5.2502 C 0 0 2 0 0 0 -1.4510 2.1251 -6.2147 H 0 0 0 0 0 0 -1.0447 0.2085 -5.1764 C 0 0 2 0 0 0 -1.5461 -0.2140 -4.3026 H 0 0 0 0 0 0 0.3869 0.3416 -4.9750 N 0 0 0 0 0 0 0.3955 1.7101 -5.0275 C 0 0 0 0 0 0 1.2764 2.5395 -4.9463 O 0 0 0 0 0 0 1.3378 -0.6571 -4.8574 C 0 0 0 0 0 0 1.3883 -1.5478 -5.8821 C 0 0 0 0 0 0 0.4703 -1.2891 -7.0900 C 0 0 0 0 0 0 -1.2675 -0.8965 -6.6366 S 0 0 0 0 0 0 2.2262 -2.7428 -5.8096 C 0 0 0 0 0 0 2.4884 -3.5888 -6.8213 C 0 0 0 0 0 0 2.0293 -0.6500 -3.4416 C 0 0 0 0 0 0 1.3788 -0.0999 -2.5195 O 0 0 0 0 0 0 -6.8007 2.4912 -5.2236 H 0 0 0 0 0 0 -7.6521 3.0188 -6.6847 H 0 0 0 0 0 0 -6.0837 3.7237 -6.2578 H 0 0 0 0 0 0 -6.5288 5.1931 -1.9743 H 0 0 0 0 0 0 -7.1212 3.5429 -2.1755 H 0 0 0 0 0 0 -3.0483 4.0955 0.0554 H 0 0 0 0 0 0 0.7649 0.6040 0.4804 H 0 0 0 0 0 0 0.4568 0.0744 -1.0612 H 0 0 0 0 0 0 -1.2336 2.2162 -3.2299 H 0 0 0 0 0 0 0.4360 -2.1353 -7.7710 H 0 0 0 0 0 0 0.8835 -0.4509 -7.6514 H 0 0 0 0 0 0 2.6786 -2.9902 -4.8603 H 0 0 0 0 0 0 2.1038 -3.4530 -7.8186 H 0 0 0 0 0 0 3.1180 -4.4485 -6.6489 H 0 0 0 0 0 0 3.1398 -1.2103 -3.3389 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 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 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 2 0 0 0 28 34 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 32 33 2 0 0 0 32 47 1 0 0 0 33 48 1 0 0 0 33 49 1 0 0 0 34 35 2 0 0 0 34 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC04627261 > 21_S_20_23_26_22 > 23_R_31_25_21_24 > -1.96113 > 9.34151e-05 > 1 > 21_S_20_23_26_22 > 23_R_31_25_21_24 $$$$ ZINC04627265 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.3396 4.9489 8.3257 C 0 0 0 0 0 0 2.4082 4.9670 7.2567 O 0 0 0 0 0 0 2.9946 5.3205 6.0177 C 0 0 0 0 0 0 1.9051 5.2937 4.9384 C 0 0 0 0 0 0 2.3939 5.7720 3.6329 N 0 0 0 0 0 0 2.1002 6.9325 2.9815 C 0 0 0 0 0 0 2.7904 6.9296 1.7792 C 0 0 0 0 0 0 3.4990 5.7340 1.6731 C 0 0 0 0 0 0 3.2279 5.0356 2.8225 N 0 3 0 0 0 0 3.6568 3.6567 3.1453 C 0 0 0 0 0 0 3.6278 2.7405 1.9252 C 0 0 0 0 0 0 2.5775 2.6347 1.0771 C 0 0 0 0 0 0 2.7903 1.8993 -0.0763 N 0 0 0 0 0 0 3.8817 1.9735 -1.0406 C 0 0 2 0 0 0 3.7707 2.8157 -1.7263 H 0 0 0 0 0 0 3.3507 0.6683 -1.6553 C 0 0 2 0 0 0 2.9668 0.7978 -2.6681 H 0 0 0 0 0 0 2.2884 0.7169 -0.5551 C 0 0 0 0 0 0 1.4232 -0.0283 -0.1504 O 0 0 0 0 0 0 4.2636 -0.4544 -1.4876 N 0 0 0 0 0 0 5.2997 -0.7115 -2.2954 C 0 0 0 0 0 0 5.5284 -0.0511 -3.3100 O 0 0 0 0 0 0 6.1329 -1.9052 -1.8389 C 0 0 0 0 0 0 5.7400 -2.6510 -0.8722 N 0 0 0 0 0 0 6.6162 -3.7079 -0.5778 O 0 0 0 0 0 0 6.0845 -4.4219 0.5245 C 0 0 0 0 0 0 7.3801 -2.1254 -2.6320 C 0 0 0 0 0 0 7.5981 -3.3080 -3.3060 C 0 0 0 0 0 0 9.1243 -3.3263 -4.1443 S 0 0 0 0 0 0 9.4234 -1.7111 -3.5283 C 0 0 0 0 0 0 8.4527 -1.2273 -2.7637 N 0 0 0 0 0 0 10.5734 -1.0157 -3.8230 N 0 0 0 0 0 0 5.4635 2.1307 -0.0822 S 0 0 0 0 0 0 4.8981 1.9391 1.6465 C 0 0 0 0 0 0 1.2179 3.4021 1.0807 C 0 0 0 0 0 0 0.8800 3.8608 -0.0285 O 0 0 0 0 0 0 1.2985 7.9005 3.4522 N 0 0 0 0 0 0 2.8309 4.6735 9.2497 H 0 0 0 0 0 0 4.1310 4.2192 8.1489 H 0 0 0 0 0 0 3.7935 5.9299 8.4724 H 0 0 0 0 0 0 3.4286 6.3195 6.0872 H 0 0 0 0 0 0 3.8002 4.6267 5.7759 H 0 0 0 0 0 0 1.4561 4.3079 4.8177 H 0 0 0 0 0 0 1.0836 5.9406 5.2434 H 0 0 0 0 0 0 2.7517 7.6944 1.0186 H 0 0 0 0 0 0 4.0943 5.3127 0.8738 H 0 0 0 0 0 0 4.6576 3.7203 3.5711 H 0 0 0 0 0 0 3.0114 3.2021 3.8928 H 0 0 0 0 0 0 4.1294 -1.0492 -0.6818 H 0 0 0 0 0 0 5.1015 -4.8368 0.2949 H 0 0 0 0 0 0 6.7459 -5.2514 0.7754 H 0 0 0 0 0 0 5.9991 -3.7857 1.4071 H 0 0 0 0 0 0 6.9496 -4.1695 -3.3333 H 0 0 0 0 0 0 11.1268 -1.3158 -4.6100 H 0 0 0 0 0 0 10.5643 -0.0239 -3.6411 H 0 0 0 0 0 0 5.7139 2.2239 2.3101 H 0 0 0 0 0 0 4.6906 0.8854 1.8378 H 0 0 0 0 0 0 0.6443 7.6403 4.1784 H 0 0 0 0 0 0 0.9093 8.5544 2.7876 H 0 0 0 0 0 0 0.7915 3.7379 2.2062 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 4 44 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 34 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 35 36 2 0 0 0 35 60 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 M CHG 2 9 1 60 -1 M END > ZINC04627265 > 14_S_33_13_16_15 > 16_S_20_14_18_17 > -40.7095 > 5.80226e-05 > 1 > 14_S_33_13_16_15 > 16_S_20_14_18_17 $$$$ ZINC04627267 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 7.4765 -0.6858 0.1473 C 0 0 0 0 0 0 6.2349 -0.4004 -0.4175 C 0 0 0 0 0 0 5.6624 -1.6150 -0.7008 N 0 3 0 0 0 0 6.5227 -2.6311 -0.3440 N 0 0 0 0 0 0 7.6325 -2.0614 0.2068 C 0 0 0 0 0 0 8.6847 -2.7364 0.6951 N 0 0 0 0 0 0 6.1992 -4.0618 -0.5038 C 0 0 0 0 0 0 6.2534 -4.5235 -1.9675 C 0 0 0 0 0 0 6.0345 -5.8343 -2.0358 F 0 0 0 0 0 0 4.2906 -1.8588 -1.2064 C 0 0 0 0 0 0 3.2184 -0.9798 -0.5558 C 0 0 0 0 0 0 3.1565 -0.7286 0.7786 C 0 0 0 0 0 0 2.2370 0.1980 1.2561 N 0 0 0 0 0 0 1.5639 1.3007 0.5845 C 0 0 2 0 0 0 2.2305 2.1280 0.3360 H 0 0 0 0 0 0 0.7735 1.5410 1.8790 C 0 0 2 0 0 0 1.0734 2.4501 2.4020 H 0 0 0 0 0 0 1.4480 0.2658 2.3828 C 0 0 0 0 0 0 1.3150 -0.4636 3.3410 O 0 0 0 0 0 0 -0.6636 1.3806 1.7098 N 0 0 0 0 0 0 -1.4808 2.3445 1.2713 C 0 0 0 0 0 0 -1.0916 3.4905 1.0383 O 0 0 0 0 0 0 -2.9262 1.8760 1.1208 C 0 0 0 0 0 0 -3.2875 0.7078 1.5172 N 0 0 0 0 0 0 -4.6854 0.4829 1.2822 O 0 0 0 0 0 0 -3.8361 2.9012 0.5259 C 0 0 0 0 0 0 -4.8776 3.4346 1.2539 C 0 0 0 0 0 0 -5.7985 4.5976 0.3420 S 0 0 0 0 0 0 -4.7302 4.3008 -1.0181 C 0 0 0 0 0 0 -3.7792 3.4053 -0.7840 N 0 0 0 0 0 0 -4.8786 4.9512 -2.2215 N 0 0 0 0 0 0 0.8292 0.5575 -0.9182 S 0 0 0 0 0 0 2.2767 -0.3333 -1.5791 C 0 0 0 0 0 0 4.1409 -1.2284 1.8841 C 0 0 0 0 0 0 4.7712 -0.3016 2.4335 O 0 0 0 0 0 0 8.1621 0.0521 0.5347 H 0 0 0 0 0 0 5.7035 0.5310 -0.5523 H 0 0 0 0 0 0 8.5157 -3.6948 0.9701 H 0 0 0 0 0 0 9.2834 -2.2477 1.3461 H 0 0 0 0 0 0 6.9204 -4.6335 0.0790 H 0 0 0 0 0 0 5.2367 -4.2670 -0.0347 H 0 0 0 0 0 0 5.4975 -4.0426 -2.5876 H 0 0 0 0 0 0 7.2324 -4.3408 -2.4119 H 0 0 0 0 0 0 3.9812 -2.8888 -1.0503 H 0 0 0 0 0 0 4.3160 -1.6922 -2.2835 H 0 0 0 0 0 0 -1.0604 0.4651 1.8743 H 0 0 0 0 0 0 -4.7838 -0.4376 1.4862 H 0 0 0 0 0 0 -5.1543 3.1906 2.2671 H 0 0 0 0 0 0 -5.4303 5.7941 -2.2495 H 0 0 0 0 0 0 -4.1034 4.9055 -2.8646 H 0 0 0 0 0 0 1.9057 -1.0984 -2.2617 H 0 0 0 0 0 0 2.8558 0.3715 -2.1755 H 0 0 0 0 0 0 4.4886 -2.4239 1.7826 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 33 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 34 35 2 0 0 0 34 53 1 0 0 0 M CHG 2 3 1 53 -1 M END > ZINC04627267 > 14_S_32_13_16_15 > 16_S_20_14_18_17 > -29.0791 > 5.41672e-05 > 1 > 14_S_32_13_16_15 > 16_S_20_14_18_17 $$$$ ZINC04627272 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.4761 1.6456 -3.5193 C 0 0 0 0 0 0 1.8820 2.3491 -4.6693 C 0 0 0 0 0 0 1.6901 3.7435 -4.7256 C 0 0 0 0 0 0 1.1005 4.4008 -3.6255 C 0 0 0 0 0 0 0.7005 3.7037 -2.5271 N 0 3 0 0 0 0 0.8930 2.3574 -2.4491 C 0 0 0 0 0 0 0.1607 4.4511 -1.3559 C 0 0 0 0 0 0 -0.9801 3.7346 -0.6220 C 0 0 0 0 0 0 -2.1089 3.2995 -1.2366 C 0 0 0 0 0 0 -3.0467 2.5791 -0.5089 N 0 0 0 0 0 0 -2.8992 1.7575 0.6827 C 0 0 2 0 0 0 -2.3471 0.8326 0.5083 H 0 0 0 0 0 0 -4.4233 1.5553 0.6659 C 0 0 2 0 0 0 -4.7201 0.5544 0.3498 H 0 0 0 0 0 0 -4.4226 2.6007 -0.4482 C 0 0 0 0 0 0 -5.2605 3.2719 -1.0100 O 0 0 0 0 0 0 -5.0852 2.0331 1.8716 N 0 0 0 0 0 0 -5.1071 1.3671 3.0317 C 0 0 0 0 0 0 -4.5875 0.2582 3.1712 O 0 0 0 0 0 0 -5.7961 2.1444 4.1504 C 0 0 0 0 0 0 -6.1991 3.3513 3.9681 N 0 0 0 0 0 0 -6.8089 3.8839 5.1532 O 0 0 0 0 0 0 -5.9046 1.3880 5.4336 C 0 0 0 0 0 0 -5.2231 1.7975 6.5590 C 0 0 0 0 0 0 -5.5194 0.7622 7.9275 S 0 0 0 0 0 0 -6.5854 -0.1915 6.9108 C 0 0 0 0 0 0 -6.6928 0.2485 5.6633 N 0 0 0 0 0 0 -7.2488 -1.3009 7.3826 N 0 0 0 0 0 0 -2.0415 2.8399 1.8895 S 0 0 0 0 0 0 -0.6810 3.4907 0.8631 C 0 0 0 0 0 0 -2.4270 3.3597 -2.7657 C 0 0 0 0 0 0 -1.8332 4.2822 -3.3644 O 0 0 0 0 0 0 2.0807 4.4298 -5.8107 N 0 0 0 0 0 0 1.5921 0.5717 -3.4684 H 0 0 0 0 0 0 2.3248 1.8140 -5.4994 H 0 0 0 0 0 0 0.9102 5.4626 -3.6048 H 0 0 0 0 0 0 0.5565 1.8710 -1.5462 H 0 0 0 0 0 0 -0.2036 5.4196 -1.7012 H 0 0 0 0 0 0 1.0068 4.6345 -0.6943 H 0 0 0 0 0 0 -5.5096 2.9506 1.8465 H 0 0 0 0 0 0 -7.1940 4.6925 4.8427 H 0 0 0 0 0 0 -4.5793 2.6574 6.6519 H 0 0 0 0 0 0 -6.9333 -1.7294 8.2383 H 0 0 0 0 0 0 -7.6597 -1.9183 6.6993 H 0 0 0 0 0 0 0.1476 2.7860 0.9336 H 0 0 0 0 0 0 -0.3470 4.4210 1.3238 H 0 0 0 0 0 0 1.6333 5.3164 -6.0098 H 0 0 0 0 0 0 2.2906 3.9081 -6.6524 H 0 0 0 0 0 0 -2.8602 2.2958 -3.2423 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 30 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 33 47 1 0 0 0 33 48 1 0 0 0 M CHG 2 5 1 49 -1 M END > ZINC04627272 > 11_S_29_10_13_12 > 13_S_17_11_15_14 > -39.0213 > 8.01414e-05 > 1 > 11_S_29_10_13_12 > 13_S_17_11_15_14 $$$$ ZINC04627276 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.4849 1.8356 0.0195 C 0 0 0 0 0 0 -0.1511 2.5777 1.2216 C 0 0 0 0 0 0 0.5388 3.9458 1.4467 C 0 0 0 0 0 0 -1.6613 2.8028 0.8918 C 0 0 0 0 0 0 -2.2918 1.8511 0.3731 O 0 0 0 0 0 0 -0.0215 1.7829 2.4197 O 0 0 0 0 0 0 1.3368 1.4854 2.6808 N 0 0 0 0 0 0 1.5454 0.7450 3.7017 C 0 0 0 0 0 0 2.9473 0.2631 3.9645 C 0 0 0 0 0 0 3.8823 0.2388 2.9496 C 0 0 0 0 0 0 5.4260 -0.3836 3.4650 S 0 0 0 0 0 0 4.7585 -0.5824 5.0742 C 0 0 0 0 0 0 3.4931 -0.1889 5.1831 N 0 0 0 0 0 0 5.5119 -1.0905 6.1072 N 0 0 0 0 0 0 0.4958 0.2641 4.7121 C 0 0 0 0 0 0 -0.3319 1.0009 5.2542 O 0 0 0 0 0 0 0.6511 -1.0258 5.0449 N 0 0 0 0 0 0 0.2103 -1.7057 6.2543 C 0 0 2 0 0 0 -0.7700 -2.1696 6.1480 H 0 0 0 0 0 0 0.3480 -0.8455 7.5295 C 0 0 0 0 0 0 0.7580 -1.7795 8.5767 N 0 0 2 0 0 0 1.6349 -1.2520 9.6394 C 0 0 0 0 0 0 2.8841 -2.0731 9.5405 C 0 0 0 0 0 0 2.7899 -2.8922 8.4984 C 0 0 0 0 0 0 1.5451 -2.7187 7.8873 N 0 0 0 0 0 0 1.2775 -2.7505 6.5704 C 0 0 0 0 0 0 1.8589 -3.3703 5.6775 O 0 0 0 0 0 0 3.8492 -3.8839 7.9708 C 0 0 0 0 0 0 3.4929 -5.0742 7.8541 O 0 0 0 0 0 0 3.9952 -1.9550 10.4247 C 0 0 0 0 0 0 4.8202 -1.8020 11.2270 N 0 0 0 0 0 0 0.1045 0.8158 -0.0418 H 0 0 0 0 0 0 1.5699 1.7892 0.0869 H 0 0 0 0 0 0 0.2345 2.3333 -0.9174 H 0 0 0 0 0 0 0.3549 4.6167 0.6075 H 0 0 0 0 0 0 0.1425 4.4250 2.3421 H 0 0 0 0 0 0 1.6164 3.8522 1.5643 H 0 0 0 0 0 0 3.7321 0.5437 1.9249 H 0 0 0 0 0 0 6.3370 -1.5971 5.8338 H 0 0 0 0 0 0 5.0174 -1.6735 6.7891 H 0 0 0 0 0 0 1.3817 -1.5430 4.5711 H 0 0 0 0 0 0 1.1267 -0.0912 7.3995 H 0 0 0 0 0 0 -0.5764 -0.3355 7.8006 H 0 0 0 0 0 0 1.8577 -0.1951 9.4884 H 0 0 0 0 0 0 1.1642 -1.3817 10.6138 H 0 0 0 0 0 0 -2.1560 3.9391 1.0864 O 0 5 0 0 0 0 4.9882 -3.3883 7.8292 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 46 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 19 1 0 0 0 18 26 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 30 31 3 0 0 0 M CHG 2 46 -1 47 -1 M END > ZINC04627276 > 18_R_17_26_20_19 > 21_S_25_20_22 > 79.883 > 7.355e-05 > 1 > 18_R_17_26_20_19 > 21_S_25_20_22 $$$$ ZINC04627279 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 7.9039 6.6538 -1.2737 C 0 0 0 0 0 0 6.8281 5.7408 -1.1626 O 0 0 0 0 0 0 6.3191 5.8253 0.1424 N 0 0 0 0 0 0 5.2611 5.1326 0.3611 C 0 0 0 0 0 0 4.7169 5.1002 1.7658 C 0 0 0 0 0 0 5.5143 5.4107 2.8493 C 0 0 0 0 0 0 4.6702 5.2799 4.3713 S 0 0 0 0 0 0 3.2335 4.8145 3.4822 C 0 0 0 0 0 0 3.4045 4.7971 2.1660 N 0 0 0 0 0 0 2.0550 4.4913 4.1069 N 0 0 0 0 0 0 4.4837 4.3041 -0.6895 C 0 0 0 0 0 0 4.4131 4.5959 -1.8863 O 0 0 0 0 0 0 3.8414 3.2463 -0.1822 N 0 0 0 0 0 0 2.7774 2.4981 -0.8296 C 0 0 2 0 0 0 3.0124 2.1001 -1.8167 H 0 0 0 0 0 0 1.4309 3.2403 -0.7447 C 0 0 1 0 0 0 1.5314 4.2616 -0.3706 H 0 0 0 0 0 0 0.3049 3.0983 -1.7744 C 0 0 0 0 0 0 -1.0921 3.3113 -1.1252 C 0 0 0 0 0 0 -1.2375 2.7372 0.2956 C 0 0 0 0 0 0 -0.1700 2.2349 0.9583 C 0 0 0 0 0 0 1.0557 2.3117 0.3119 N 0 0 0 0 0 0 2.1674 1.5161 0.1785 C 0 0 0 0 0 0 2.5044 0.4612 0.6700 O 0 0 0 0 0 0 -0.0943 1.7477 2.4243 C 0 0 0 0 0 0 -1.0272 1.0163 2.8040 O 0 0 0 0 0 0 -2.8625 3.0015 1.1100 S 0 0 0 0 0 0 -3.4266 4.1921 0.4483 O 0 0 0 0 0 0 -3.6313 1.7484 1.0411 O 0 0 0 0 0 0 -2.6125 3.5092 2.8061 C 0 0 0 0 0 0 -1.8266 4.6366 3.0900 C 0 0 0 0 0 0 -1.6655 5.0190 4.4363 C 0 0 0 0 0 0 -2.2997 4.2501 5.4288 C 0 0 0 0 0 0 -3.0800 3.1840 5.1625 N 0 0 0 0 0 0 -3.1914 2.7929 3.8672 C 0 0 0 0 0 0 7.5739 7.6783 -1.0945 H 0 0 0 0 0 0 8.7047 6.4129 -0.5729 H 0 0 0 0 0 0 8.3155 6.6074 -2.2819 H 0 0 0 0 0 0 6.5541 5.6978 2.8347 H 0 0 0 0 0 0 1.5365 3.7313 3.6243 H 0 0 0 0 0 0 2.1360 4.2329 5.0747 H 0 0 0 0 0 0 3.8618 3.1281 0.8244 H 0 0 0 0 0 0 0.4456 3.7988 -2.5977 H 0 0 0 0 0 0 0.3328 2.1027 -2.2198 H 0 0 0 0 0 0 -1.2868 4.3813 -1.0516 H 0 0 0 0 0 0 -1.8794 2.8969 -1.7548 H 0 0 0 0 0 0 -1.3496 5.1874 2.2930 H 0 0 0 0 0 0 -1.0418 5.8594 4.6990 H 0 0 0 0 0 0 -2.1939 4.5140 6.4707 H 0 0 0 0 0 0 -3.7988 1.9198 3.6809 H 0 0 0 0 0 0 0.8300 2.2467 3.1047 O 0 5 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 47 1 0 0 0 32 33 1 0 0 0 32 48 1 0 0 0 33 34 2 0 0 0 33 49 1 0 0 0 34 35 1 0 0 0 35 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC04627279 > 14_R_13_23_16_15 > 16_R_22_14_18_17 > -32.6793 > 6.83952e-05 > 1 > 14_R_13_23_16_15 > 16_R_22_14_18_17 $$$$ ZINC04627285 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.3001 -5.3006 4.2637 C 0 0 0 0 0 0 -0.1086 -4.3662 3.9486 C 0 0 0 0 0 0 1.2416 -5.0244 4.3173 C 0 0 0 0 0 0 -0.2595 -3.0729 4.7199 C 0 0 0 0 0 0 -0.3406 -3.0301 6.0036 N 0 0 0 0 0 0 -0.4706 -1.7966 6.5658 N 0 0 0 0 0 0 -0.5772 -1.5566 7.8934 C 0 0 0 0 0 0 -0.7347 -0.0537 8.5524 S 0 0 0 0 0 0 -0.5424 -2.6754 8.6338 N 0 0 0 0 0 0 -0.1222 -4.0207 2.5618 O 0 0 0 0 0 0 0.0409 -5.1552 1.7402 N 0 0 0 0 0 0 0.1334 -4.9038 0.4867 C 0 0 0 0 0 0 0.2812 -6.0697 -0.4489 C 0 0 0 0 0 0 1.0444 -7.1637 -0.0973 C 0 0 0 0 0 0 1.1171 -8.3654 -1.3601 S 0 0 0 0 0 0 0.0692 -7.3456 -2.3278 C 0 0 0 0 0 0 -0.3175 -6.2360 -1.7087 N 0 0 0 0 0 0 -0.3013 -7.6771 -3.6058 N 0 0 0 0 0 0 0.1915 -3.4987 -0.1612 C 0 0 0 0 0 0 0.6152 -2.4937 0.4171 O 0 0 0 0 0 0 -0.2061 -3.4667 -1.4361 N 0 0 0 0 0 0 0.1296 -2.4512 -2.4192 C 0 0 2 0 0 0 0.5261 -1.5142 -2.0270 H 0 0 0 0 0 0 -0.9864 -2.2733 -3.4607 C 0 0 1 0 0 0 -1.9135 -2.7783 -3.1822 H 0 0 0 0 0 0 -1.2259 -0.9575 -4.2234 C 0 0 0 0 0 0 -1.7715 -1.1875 -5.6632 C 0 0 0 0 0 0 -1.2028 -2.4369 -6.3433 C 0 0 0 0 0 0 -0.4432 -3.3429 -5.6997 C 0 0 0 0 0 0 -0.1774 -3.0803 -4.3671 N 0 0 0 0 0 0 0.9309 -3.1029 -3.5549 C 0 0 0 0 0 0 2.0764 -3.4706 -3.7050 O 0 0 0 0 0 0 0.0016 -4.7408 -6.2428 C 0 0 0 0 0 0 0.1835 -5.6363 -5.3848 O 0 0 0 0 0 0 -1.2173 -6.2562 3.7465 H 0 0 0 0 0 0 -1.3662 -5.5236 5.3288 H 0 0 0 0 0 0 -2.2437 -4.8463 3.9600 H 0 0 0 0 0 0 2.0776 -4.3842 4.0336 H 0 0 0 0 0 0 1.3167 -5.2139 5.3883 H 0 0 0 0 0 0 1.3794 -5.9829 3.8177 H 0 0 0 0 0 0 -0.2954 -2.1552 4.1292 H 0 0 0 0 0 0 -0.4874 -1.0071 5.9317 H 0 0 0 0 0 0 -0.4438 -3.5526 8.1451 H 0 0 0 0 0 0 -0.6147 -2.6037 9.6356 H 0 0 0 0 0 0 1.5904 -7.3131 0.8206 H 0 0 0 0 0 0 -0.2965 -6.8535 -4.2395 H 0 0 0 0 0 0 0.2736 -8.3739 -4.0461 H 0 0 0 0 0 0 -0.4778 -4.3603 -1.8460 H 0 0 0 0 0 0 -1.9028 -0.3087 -3.6679 H 0 0 0 0 0 0 -0.2869 -0.4075 -4.3021 H 0 0 0 0 0 0 -2.8535 -1.3134 -5.6249 H 0 0 0 0 0 0 -1.5757 -0.3162 -6.2879 H 0 0 0 0 0 0 -1.4947 -2.6400 -7.3645 H 0 0 0 0 0 0 0.0127 -4.8612 -7.4861 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 M CHG 1 54 -1 M END > ZINC04627285 > 22_R_21_31_24_23 > 24_R_30_22_26_25 > -17.3056 > 6.64918e-05 > 1 > 22_R_21_31_24_23 > 24_R_30_22_26_25 $$$$ ZINC04627286 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.5554 5.8632 3.5457 C 0 0 0 0 0 0 -0.9727 6.0528 2.3084 C 0 0 0 0 0 0 -0.3401 7.3026 2.2267 N 0 0 0 0 0 0 -0.4936 8.0498 3.3122 C 0 0 0 0 0 0 -1.3788 7.2475 4.5950 S 0 0 0 0 0 0 -0.0206 9.3316 3.4315 N 0 0 0 0 0 0 -1.0453 4.9949 1.2392 C 0 0 0 0 0 0 -1.2626 3.7856 1.6099 N 0 0 0 0 0 0 -1.5094 2.8720 0.5618 O 0 0 0 0 0 0 -0.9094 1.5941 0.8273 C 0 0 0 0 0 0 -1.4275 0.9539 2.1306 C 0 0 0 0 0 0 -2.8536 0.4967 1.8026 C 0 0 0 0 0 0 -2.8826 0.2616 0.2843 C 0 0 0 0 0 0 -1.4919 0.6529 -0.2351 C 0 0 0 0 0 0 0.6053 1.6518 0.7389 C 0 0 0 0 0 0 1.1748 2.3692 -0.1593 N 0 0 0 0 0 0 2.5291 2.4180 -0.2005 N 0 0 0 0 0 0 3.2314 3.2930 -0.9568 C 0 0 0 0 0 0 4.8763 3.2709 -1.0819 S 0 0 0 0 0 0 2.4568 4.1937 -1.5866 N 0 0 0 0 0 0 -0.8541 5.4808 -0.2204 C 0 0 0 0 0 0 -0.3974 4.7816 -1.1317 O 0 0 0 0 0 0 -1.1788 6.7619 -0.4167 N 0 0 0 0 0 0 -0.8517 7.5734 -1.5760 C 0 0 2 0 0 0 -1.1989 7.1859 -2.5335 H 0 0 0 0 0 0 0.6183 8.0330 -1.5720 C 0 0 1 0 0 0 1.2238 7.5302 -0.8149 H 0 0 0 0 0 0 1.4070 8.3478 -2.8555 C 0 0 0 0 0 0 2.4647 9.4716 -2.6499 C 0 0 0 0 0 0 2.0177 10.5653 -1.6742 C 0 0 0 0 0 0 0.8981 10.4752 -0.9323 C 0 0 0 0 0 0 0.1416 9.3300 -1.1075 N 0 0 0 0 0 0 -1.1900 9.0380 -1.2711 C 0 0 0 0 0 0 -2.2089 9.6926 -1.2175 O 0 0 0 0 0 0 0.4754 11.4229 0.2383 C 0 0 0 0 0 0 -0.2010 10.9016 1.1564 O 0 0 0 0 0 0 -2.0929 4.9937 3.8899 H 0 0 0 0 0 0 -0.4625 9.9210 4.1141 H 0 0 0 0 0 0 0.0407 9.8509 2.5338 H 0 0 0 0 0 0 -0.8293 0.0754 2.3770 H 0 0 0 0 0 0 -1.3884 1.6136 2.9973 H 0 0 0 0 0 0 -3.5591 1.2882 2.0603 H 0 0 0 0 0 0 -3.1359 -0.3923 2.3671 H 0 0 0 0 0 0 -3.6421 0.8990 -0.1711 H 0 0 0 0 0 0 -3.1263 -0.7705 0.0313 H 0 0 0 0 0 0 -1.5282 1.1167 -1.2222 H 0 0 0 0 0 0 -0.8806 -0.2467 -0.3234 H 0 0 0 0 0 0 1.1893 1.0788 1.4597 H 0 0 0 0 0 0 3.0367 1.7533 0.3661 H 0 0 0 0 0 0 1.4463 4.1656 -1.4336 H 0 0 0 0 0 0 2.8861 4.9132 -2.1425 H 0 0 0 0 0 0 -1.4089 7.3131 0.4043 H 0 0 0 0 0 0 1.8884 7.4492 -3.2408 H 0 0 0 0 0 0 0.7169 8.6719 -3.6357 H 0 0 0 0 0 0 2.7289 9.9257 -3.6048 H 0 0 0 0 0 0 3.3779 9.0388 -2.2413 H 0 0 0 0 0 0 2.6776 11.4066 -1.5130 H 0 0 0 0 0 0 0.9543 12.5761 0.2029 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 21 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 15 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 33 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 35 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 35 36 2 0 0 0 35 58 1 0 0 0 M CHG 1 58 -1 M END > ZINC04627286 > 24_R_23_33_26_25 > 26_R_32_24_28_27 > 9.64143 > 3.97311e-05 > 1 > 24_R_23_33_26_25 > 26_R_32_24_28_27 $$$$ ZINC04627290 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.4804 -4.7682 0.5769 C 0 0 0 0 0 0 -3.4541 -3.8165 0.3678 O 0 0 0 0 0 0 -3.2360 -3.1404 1.5779 N 0 0 0 0 0 0 -2.3493 -2.2148 1.5317 C 0 0 0 0 0 0 -2.0417 -1.4820 2.8058 C 0 0 0 0 0 0 -3.0452 -1.1528 3.6930 C 0 0 0 0 0 0 -2.4573 -0.2537 5.0681 S 0 0 0 0 0 0 -0.8404 -0.3826 4.4022 C 0 0 0 0 0 0 -0.7792 -1.0830 3.2757 N 0 0 0 0 0 0 0.2499 0.2014 4.9943 N 0 0 0 0 0 0 -1.6065 -1.7133 0.2688 C 0 0 0 0 0 0 -2.0739 -1.7673 -0.8714 O 0 0 0 0 0 0 -0.4220 -1.1463 0.5179 N 0 0 0 0 0 0 0.2845 -0.2327 -0.3644 C 0 0 2 0 0 0 0.0807 -0.3421 -1.4299 H 0 0 0 0 0 0 1.7790 -0.1619 -0.0282 C 0 0 2 0 0 0 2.0784 -0.8302 0.7823 H 0 0 0 0 0 0 1.5568 1.1981 0.4370 N 0 0 0 0 0 0 0.2096 1.1974 0.1838 C 0 0 0 0 0 0 -0.6615 2.0276 0.3323 O 0 0 0 0 0 0 2.4813 2.1169 0.9070 C 0 0 0 0 0 0 3.5160 2.3366 0.0469 C 0 0 0 0 0 0 3.4993 1.7041 -1.3439 C 0 0 0 0 0 0 3.1003 -0.0875 -1.3162 S 0 0 0 0 0 0 4.6868 3.0482 0.2137 O 0 0 0 0 0 0 5.0244 3.5775 1.4866 C 0 0 0 0 0 0 6.4862 3.9844 1.5504 C 0 0 0 0 0 0 7.4450 3.3358 0.7453 C 0 0 0 0 0 0 8.8010 3.7123 0.8120 C 0 0 0 0 0 0 9.2134 4.7469 1.6845 C 0 0 0 0 0 0 8.2552 5.3698 2.5132 C 0 0 0 0 0 0 6.8988 4.9923 2.4451 C 0 0 0 0 0 0 10.6522 5.1628 1.7621 C 0 0 0 0 0 0 11.1649 5.5827 2.7930 O 0 0 0 0 0 0 11.3263 5.1236 0.6202 N 0 0 0 0 0 0 2.1693 2.4958 2.4021 C 0 0 0 0 0 0 1.6894 1.5723 3.1029 O 0 0 0 0 0 0 -4.1975 -5.4972 1.3378 H 0 0 0 0 0 0 -5.4121 -4.2868 0.8781 H 0 0 0 0 0 0 -4.6681 -5.3081 -0.3512 H 0 0 0 0 0 0 -4.0984 -1.3638 3.5952 H 0 0 0 0 0 0 0.0336 0.9484 5.6313 H 0 0 0 0 0 0 0.9042 0.5887 4.2864 H 0 0 0 0 0 0 -0.1564 -1.0780 1.4997 H 0 0 0 0 0 0 4.4593 1.8485 -1.8392 H 0 0 0 0 0 0 2.7505 2.2235 -1.9421 H 0 0 0 0 0 0 4.4181 4.4622 1.6780 H 0 0 0 0 0 0 4.8648 2.8447 2.2775 H 0 0 0 0 0 0 7.1338 2.5442 0.0786 H 0 0 0 0 0 0 9.5174 3.1898 0.1965 H 0 0 0 0 0 0 8.5612 6.1440 3.2026 H 0 0 0 0 0 0 6.1685 5.4742 3.0802 H 0 0 0 0 0 0 10.8482 4.8419 -0.2188 H 0 0 0 0 0 0 12.2842 5.4285 0.6243 H 0 0 0 0 0 0 2.4039 3.6648 2.7676 O 0 5 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 19 1 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 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 53 1 0 0 0 35 54 1 0 0 0 36 37 2 0 0 0 36 55 1 0 0 0 M CHG 1 55 -1 M END > ZINC04627290 > 14_S_13_16_19_15 > 16_R_24_18_14_17 > -18.7274 > 8.44557e-05 > 1 > 14_S_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC04627305 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.8736 3.0767 -1.3305 C 0 0 0 0 0 0 -3.5430 2.8699 -0.8952 O 0 0 0 0 0 0 -3.3928 1.5100 -0.5864 N 0 0 0 0 0 0 -2.1998 1.1408 -0.2894 C 0 0 0 0 0 0 -2.0064 -0.2895 0.1407 C 0 0 0 0 0 0 -3.0299 -1.0104 0.7227 C 0 0 0 0 0 0 -2.5464 -2.6264 1.1744 S 0 0 0 0 0 0 -0.9526 -2.2789 0.5326 C 0 0 0 0 0 0 -0.8441 -1.0657 0.0076 N 0 0 0 0 0 0 0.0821 -3.1774 0.5879 N 0 0 0 0 0 0 -0.9277 2.0321 -0.3001 C 0 0 0 0 0 0 -0.8228 3.0887 -0.9268 O 0 0 0 0 0 0 0.0857 1.5493 0.4255 N 0 0 0 0 0 0 1.4595 2.0200 0.4291 C 0 0 2 0 0 0 1.5921 3.1018 0.4149 H 0 0 0 0 0 0 2.3165 1.2687 -0.6016 C 0 0 2 0 0 0 1.7494 0.5593 -1.2085 H 0 0 0 0 0 0 2.9907 0.6223 0.5111 N 0 0 0 0 0 0 2.2672 1.2591 1.4840 C 0 0 0 0 0 0 2.2988 1.2270 2.6959 O 0 0 0 0 0 0 4.0666 -0.2460 0.4825 C 0 0 0 0 0 0 5.1738 0.2082 -0.1555 C 0 0 0 0 0 0 5.1612 1.6425 -0.7020 C 0 0 0 0 0 0 3.6291 2.0729 -1.6220 S 0 0 0 0 0 0 6.2972 -0.6816 -0.3995 C 0 0 0 0 0 0 7.5759 -0.3018 -0.6042 C 0 0 0 0 0 0 8.6473 -1.2687 -0.7792 C 0 0 0 0 0 0 9.6981 -1.0579 -1.3737 O 0 0 0 0 0 0 8.4217 -2.4418 -0.1942 N 0 0 0 0 0 0 3.7215 -1.6701 1.0656 C 0 0 0 0 0 0 2.5028 -1.9620 1.1159 O 0 0 0 0 0 0 -5.5924 2.8168 -0.5519 H 0 0 0 0 0 0 -5.0137 4.1288 -1.5785 H 0 0 0 0 0 0 -5.0934 2.4907 -2.2243 H 0 0 0 0 0 0 -4.0343 -0.6723 0.9244 H 0 0 0 0 0 0 0.0203 -3.8913 1.2920 H 0 0 0 0 0 0 1.0156 -2.7253 0.6494 H 0 0 0 0 0 0 -0.0275 0.6210 0.8216 H 0 0 0 0 0 0 5.2691 2.3262 0.1403 H 0 0 0 0 0 0 6.0058 1.8195 -1.3658 H 0 0 0 0 0 0 6.0650 -1.7349 -0.4305 H 0 0 0 0 0 0 7.8378 0.7445 -0.6185 H 0 0 0 0 0 0 7.5549 -2.5751 0.3167 H 0 0 0 0 0 0 9.1128 -3.1670 -0.2596 H 0 0 0 0 0 0 4.6821 -2.4088 1.3763 O 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 19 1 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 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 30 31 2 0 0 0 30 45 1 0 0 0 M CHG 1 45 -1 M END > ZINC04627305 > 14_S_13_16_19_15 > 16_R_24_18_14_17 > -39.3295 > 4.69945e-05 > 1 > 14_S_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC04627306 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.4275 -6.0590 -0.4893 C 0 0 0 0 0 0 -0.2957 -5.1297 -0.4288 N 0 0 0 0 0 0 0.7793 -5.5114 0.4969 C 0 0 0 0 0 0 -0.3338 -3.9675 -1.1300 C 0 0 0 0 0 0 -1.3199 -3.6470 -1.7940 O 0 0 0 0 0 0 0.8988 -3.1957 -1.0875 C 0 0 0 0 0 0 0.8683 -1.8503 -1.0166 C 0 0 0 0 0 0 2.0589 -1.0033 -1.0140 C 0 0 0 0 0 0 2.0348 0.2397 -0.4550 C 0 0 0 0 0 0 3.1862 1.0252 -0.4960 N 0 0 0 0 0 0 4.5868 0.6555 -0.6147 C 0 0 2 0 0 0 4.9730 0.1403 0.2661 H 0 0 0 0 0 0 4.9270 2.1519 -0.6392 C 0 0 2 0 0 0 5.3755 2.5079 0.2888 H 0 0 0 0 0 0 3.4180 2.3620 -0.7412 C 0 0 0 0 0 0 2.7060 3.3011 -1.0274 O 0 0 0 0 0 0 5.6145 2.5678 -1.8541 N 0 0 0 0 0 0 6.9145 2.3727 -2.0961 C 0 0 0 0 0 0 7.6925 1.9089 -1.2593 O 0 0 0 0 0 0 7.3161 2.7461 -3.5201 C 0 0 0 0 0 0 6.4748 3.2619 -4.3410 N 0 0 0 0 0 0 7.0734 3.4812 -5.6265 O 0 0 0 0 0 0 8.7449 2.4530 -3.8366 C 0 0 0 0 0 0 9.1773 1.1623 -4.0511 C 0 0 0 0 0 0 10.8774 1.0866 -4.4185 S 0 0 0 0 0 0 10.9343 2.8352 -4.2786 C 0 0 0 0 0 0 9.7720 3.4017 -3.9819 N 0 0 0 0 0 0 12.0995 3.5459 -4.4581 N 0 0 0 0 0 0 4.6565 -0.4036 -2.1044 S 0 0 0 0 0 0 3.3299 -1.5733 -1.6676 C 0 0 0 0 0 0 0.9125 0.8992 0.4401 C 0 0 0 0 0 0 1.3305 1.5339 1.4359 O 0 0 0 0 0 0 -1.7910 -6.1709 -1.5125 H 0 0 0 0 0 0 -1.1694 -7.0561 -0.1333 H 0 0 0 0 0 0 -2.2512 -5.6806 0.1174 H 0 0 0 0 0 0 1.0701 -4.6720 1.1316 H 0 0 0 0 0 0 0.4790 -6.3155 1.1688 H 0 0 0 0 0 0 1.6574 -5.8485 -0.0546 H 0 0 0 0 0 0 1.8433 -3.7127 -1.1217 H 0 0 0 0 0 0 -0.1043 -1.3776 -0.9855 H 0 0 0 0 0 0 5.0397 2.9251 -2.6058 H 0 0 0 0 0 0 6.3817 3.9223 -6.1000 H 0 0 0 0 0 0 8.5880 0.2596 -4.0032 H 0 0 0 0 0 0 12.9738 3.0519 -4.3789 H 0 0 0 0 0 0 12.0976 4.4995 -4.1312 H 0 0 0 0 0 0 3.7555 -2.2968 -0.9727 H 0 0 0 0 0 0 3.0592 -2.1181 -2.5721 H 0 0 0 0 0 0 -0.2771 0.6865 0.1275 O 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 30 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 32 2 0 0 0 31 48 1 0 0 0 M CHG 1 48 -1 M END > ZINC04627306 > 11_S_29_10_13_12 > 13_S_17_11_15_14 > 15.6551 > 7.14418e-05 > 1 > 11_S_29_10_13_12 > 13_S_17_11_15_14 $$$$ ZINC04627325 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -0.6060 1.5400 6.4638 C 0 0 0 0 0 0 -0.5694 1.6415 5.0617 C 0 0 0 0 0 0 -1.7891 1.6991 4.3484 C 0 0 0 0 0 0 -2.9826 1.6319 5.0945 C 0 0 0 0 0 0 -3.0254 1.5388 6.4397 N 0 0 0 0 0 0 -1.8543 1.4935 7.1023 C 0 0 0 0 0 0 -1.8172 1.7876 2.9229 N 0 0 0 0 0 0 -2.8918 1.1840 2.1288 C 0 0 0 0 0 0 -2.5109 1.4338 0.6697 C 0 0 0 0 0 0 -1.1518 2.0556 0.7904 C 0 0 0 0 0 0 -0.2660 2.1703 -0.2229 C 0 0 0 0 0 0 1.1250 2.5759 -0.0958 C 0 0 0 0 0 0 2.0596 1.7153 0.3950 C 0 0 0 0 0 0 3.3735 2.1557 0.5304 N 0 0 0 0 0 0 4.1042 3.2003 -0.1700 C 0 0 2 0 0 0 4.3175 2.9533 -1.2110 H 0 0 0 0 0 0 5.2865 2.9306 0.7706 C 0 0 2 0 0 0 6.1119 2.4052 0.2892 H 0 0 0 0 0 0 4.3127 2.0328 1.5311 C 0 0 0 0 0 0 4.3150 1.5046 2.6232 O 0 0 0 0 0 0 5.6695 4.0960 1.5551 N 0 0 0 0 0 0 6.4612 5.0811 1.1198 C 0 0 0 0 0 0 7.0450 5.0448 0.0343 O 0 0 0 0 0 0 6.5206 6.2612 2.0855 C 0 0 0 0 0 0 5.8537 6.2647 3.1832 N 0 0 0 0 0 0 6.0505 7.4854 3.9119 O 0 0 0 0 0 0 7.3723 7.3877 1.6053 C 0 0 0 0 0 0 6.8016 8.5531 1.1426 C 0 0 0 0 0 0 7.9924 9.7203 0.6420 S 0 0 0 0 0 0 9.2372 8.5717 1.1027 C 0 0 0 0 0 0 8.7767 7.4266 1.5892 N 0 0 0 0 0 0 10.5779 8.8495 0.9621 N 0 0 0 0 0 0 3.0565 4.6967 -0.0304 S 0 0 0 0 0 0 1.4650 3.9913 -0.5715 C 0 0 0 0 0 0 1.9051 0.1757 0.7248 C 0 0 0 0 0 0 2.8990 -0.5343 0.4485 O 0 0 0 0 0 0 -0.8745 2.3959 2.1728 C 0 0 0 0 0 0 -0.0437 3.1979 2.6069 O 0 0 0 0 0 0 0.3116 1.4903 7.0301 H 0 0 0 0 0 0 0.3852 1.6554 4.5543 H 0 0 0 0 0 0 -3.9464 1.6663 4.6097 H 0 0 0 0 0 0 -1.9151 1.4137 8.1776 H 0 0 0 0 0 0 -2.9412 0.1138 2.3364 H 0 0 0 0 0 0 -3.8605 1.6297 2.3538 H 0 0 0 0 0 0 -3.1978 2.1241 0.1801 H 0 0 0 0 0 0 -2.4592 0.5067 0.0973 H 0 0 0 0 0 0 -0.5819 1.8300 -1.1959 H 0 0 0 0 0 0 5.1937 4.2260 2.4382 H 0 0 0 0 0 0 5.5455 7.3327 4.6992 H 0 0 0 0 0 0 5.7486 8.7779 1.0777 H 0 0 0 0 0 0 10.8383 9.5690 0.3071 H 0 0 0 0 0 0 11.1959 8.0538 1.0051 H 0 0 0 0 0 0 1.4612 3.9764 -1.6609 H 0 0 0 0 0 0 0.6709 4.6704 -0.2611 H 0 0 0 0 0 0 0.7975 -0.2194 1.1499 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 6 42 1 0 0 0 7 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 36 2 0 0 0 35 55 1 0 0 0 37 38 2 0 0 0 M CHG 1 55 -1 M END > ZINC04627325 > 15_S_33_14_17_16 > 17_S_21_15_19_18 > 4.70999 > 5.24713e-05 > 1 > 15_S_33_14_17_16 > 17_S_21_15_19_18 $$$$ ZINC04627327 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.3204 -1.9678 0.5196 C 0 0 0 0 0 0 -0.6998 -0.8671 -0.0353 C 0 0 0 0 0 0 0.6925 -1.0352 -0.0898 N 0 0 0 0 0 0 1.1114 -2.1668 0.4617 C 0 0 0 0 0 0 -0.1887 -3.1921 1.0375 S 0 0 0 0 0 0 2.4340 -2.5065 0.5894 N 0 0 0 0 0 0 -1.4932 0.3195 -0.5159 C 0 0 0 0 0 0 -2.7311 0.1293 -0.8112 N 0 0 0 0 0 0 -3.4144 1.3455 -1.1421 O 0 0 0 0 0 0 -0.7167 1.6606 -0.5906 C 0 0 0 0 0 0 -0.9773 2.5646 -1.3885 O 0 0 0 0 0 0 0.3003 1.7528 0.2724 N 0 0 0 0 0 0 1.3669 2.7386 0.2347 C 0 0 2 0 0 0 1.0497 3.7738 0.1093 H 0 0 0 0 0 0 2.5017 2.3139 -0.7107 C 0 0 2 0 0 0 2.3123 1.3697 -1.2263 H 0 0 0 0 0 0 3.3394 2.1351 0.4644 N 0 0 0 0 0 0 2.3671 2.4788 1.3654 C 0 0 0 0 0 0 2.3473 2.5628 2.5749 O 0 0 0 0 0 0 4.6829 1.8073 0.5210 C 0 0 0 0 0 0 5.5086 2.6079 -0.1974 C 0 0 0 0 0 0 4.9147 3.8442 -0.8732 C 0 0 0 0 0 0 3.3911 3.4838 -1.8321 S 0 0 0 0 0 0 6.9104 2.2999 -0.4214 C 0 0 0 0 0 0 7.3497 1.2677 -1.1685 C 0 0 0 0 0 0 6.5157 0.2685 -1.9307 C 0 0 0 0 0 0 7.5640 -0.6892 -2.4976 C 0 0 0 0 0 0 8.8424 -0.1062 -2.1009 N 0 0 0 0 0 0 8.7568 1.0016 -1.3525 C 0 0 0 0 0 0 9.7242 1.6767 -1.0003 O 0 0 0 0 0 0 10.0968 -0.6507 -2.5987 C 0 0 0 0 0 0 11.0079 -1.0993 -1.5333 C 0 0 0 0 0 0 11.7329 -1.4626 -0.7071 N 0 0 0 0 0 0 4.9501 0.4390 1.2469 C 0 0 0 0 0 0 3.9726 -0.3454 1.3075 O 0 0 0 0 0 0 -2.3793 -2.1144 0.6638 H 0 0 0 0 0 0 2.6506 -3.1784 1.3043 H 0 0 0 0 0 0 3.0488 -1.6792 0.7238 H 0 0 0 0 0 0 -4.1812 1.0361 -1.6013 H 0 0 0 0 0 0 0.5238 0.9303 0.8214 H 0 0 0 0 0 0 5.6494 4.3046 -1.5337 H 0 0 0 0 0 0 4.6798 4.5756 -0.0994 H 0 0 0 0 0 0 7.6411 2.9241 0.0727 H 0 0 0 0 0 0 5.8163 -0.2523 -1.2773 H 0 0 0 0 0 0 5.9490 0.7726 -2.7139 H 0 0 0 0 0 0 7.4850 -0.7724 -3.5818 H 0 0 0 0 0 0 7.4572 -1.6835 -2.0610 H 0 0 0 0 0 0 9.9104 -1.5012 -3.2533 H 0 0 0 0 0 0 10.6184 0.1061 -3.1849 H 0 0 0 0 0 0 6.1188 0.2104 1.6187 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 33 3 0 0 0 34 35 2 0 0 0 34 50 1 0 0 0 M CHG 1 50 -1 M END > ZINC04627327 > 13_S_12_15_18_14 > 15_R_23_17_13_16 > 3.48238 > 8.55323e-05 > 1 > 13_S_12_15_18_14 > 15_R_23_17_13_16 $$$$ ZINC04627329 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 9.5235 4.4877 0.4472 C 0 0 0 0 0 0 8.8173 4.0851 -0.4638 C 0 0 0 0 0 0 7.9576 3.5803 -1.5485 C 0 0 0 0 0 0 7.6707 2.1523 -1.4284 N 0 0 0 0 0 0 8.5922 1.1754 -2.0017 C 0 0 0 0 0 0 8.0728 -0.1755 -1.5096 C 0 0 0 0 0 0 6.7361 0.1809 -0.9212 C 0 0 0 0 0 0 5.7634 -0.7131 -0.6431 C 0 0 0 0 0 0 4.3940 -0.3938 -0.2781 C 0 0 0 0 0 0 3.4739 -0.1315 -1.2457 C 0 0 0 0 0 0 2.1693 0.1730 -0.8691 N 0 0 0 0 0 0 1.4221 -0.1939 0.3215 C 0 0 2 0 0 0 1.1706 -1.2549 0.3598 H 0 0 0 0 0 0 0.2759 0.6869 -0.1807 C 0 0 2 0 0 0 -0.5895 0.1172 -0.5211 H 0 0 0 0 0 0 1.2492 1.1118 -1.2851 C 0 0 0 0 0 0 1.2636 1.9847 -2.1272 O 0 0 0 0 0 0 -0.0123 1.7736 0.7454 N 0 0 0 0 0 0 -1.0822 2.5714 0.6732 C 0 0 0 0 0 0 -2.0401 2.3514 -0.0707 O 0 0 0 0 0 0 -0.9778 3.7876 1.5897 C 0 0 0 0 0 0 0.0196 3.9445 2.3824 N 0 0 0 0 0 0 -0.0796 5.1801 3.1046 O 0 0 0 0 0 0 -2.1259 4.7344 1.4658 C 0 0 0 0 0 0 -2.2761 5.5333 0.3529 C 0 0 0 0 0 0 -3.6793 6.5583 0.4577 S 0 0 0 0 0 0 -4.0068 5.8632 2.0354 C 0 0 0 0 0 0 -3.1302 4.9475 2.4266 N 0 0 0 0 0 0 -5.0945 6.2416 2.7897 N 0 0 0 0 0 0 2.4685 0.3101 1.7359 S 0 0 0 0 0 0 4.0561 -0.4234 1.2155 C 0 0 0 0 0 0 3.6370 -0.2797 -2.8114 C 0 0 0 0 0 0 2.6346 -0.7280 -3.4135 O 0 0 0 0 0 0 6.6072 1.6221 -0.7970 C 0 0 0 0 0 0 5.7746 2.2759 -0.1649 O 0 0 0 0 0 0 10.1274 4.8353 1.2542 H 0 0 0 0 0 0 8.4488 3.7798 -2.5008 H 0 0 0 0 0 0 7.0293 4.1546 -1.5456 H 0 0 0 0 0 0 8.5438 1.2348 -3.0901 H 0 0 0 0 0 0 9.6196 1.3573 -1.6860 H 0 0 0 0 0 0 8.7150 -0.5995 -0.7380 H 0 0 0 0 0 0 7.9616 -0.8938 -2.3232 H 0 0 0 0 0 0 5.9821 -1.7531 -0.8256 H 0 0 0 0 0 0 0.7439 2.0551 1.3574 H 0 0 0 0 0 0 0.7077 5.1697 3.6310 H 0 0 0 0 0 0 -1.6436 5.5616 -0.5215 H 0 0 0 0 0 0 -5.8616 6.6914 2.3164 H 0 0 0 0 0 0 -5.3417 5.6306 3.5522 H 0 0 0 0 0 0 4.8550 0.0712 1.7683 H 0 0 0 0 0 0 4.0569 -1.4677 1.5259 H 0 0 0 0 0 0 4.7641 -0.0448 -3.3003 O 0 5 0 0 0 0 1 2 3 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 34 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 33 2 0 0 0 32 51 1 0 0 0 34 35 2 0 0 0 M CHG 1 51 -1 M END > ZINC04627329 > 12_S_30_11_14_13 > 14_S_18_12_16_15 > 28.1715 > 5.43765e-05 > 1 > 12_S_30_11_14_13 > 14_S_18_12_16_15 $$$$ ZINC04627330 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -6.1167 -0.8811 0.3925 C 0 0 0 0 0 0 -4.9961 -0.6169 1.2193 O 0 0 0 0 0 0 -5.2065 0.6185 1.8573 N 0 0 0 0 0 0 -4.2416 1.0728 2.5786 C 0 0 0 0 0 0 -4.4623 2.3657 3.2861 C 0 0 0 0 0 0 -5.6057 2.5732 4.0284 C 0 0 0 0 0 0 -5.6657 4.1669 4.7292 S 0 0 0 0 0 0 -4.1347 4.5134 3.9470 C 0 0 0 0 0 0 -3.6475 3.5092 3.2289 N 0 0 0 0 0 0 -3.5071 5.7312 4.0710 N 0 0 0 0 0 0 -2.8588 0.4479 2.8514 C 0 0 0 0 0 0 -2.0664 0.8805 3.6895 O 0 0 0 0 0 0 -2.5738 -0.6206 2.1046 N 0 0 0 0 0 0 -1.3364 -1.3869 2.1376 C 0 0 2 0 0 0 -1.1614 -1.9259 3.0688 H 0 0 0 0 0 0 -0.1105 -0.5983 1.6555 C 0 0 2 0 0 0 -0.3289 0.4221 1.3338 H 0 0 0 0 0 0 -0.0006 -1.5330 0.5444 N 0 0 0 0 0 0 -1.1514 -2.2167 0.8654 C 0 0 0 0 0 0 -1.7411 -3.1288 0.3293 O 0 0 0 0 0 0 0.9782 -1.6501 -0.4335 C 0 0 0 0 0 0 2.2116 -1.1321 -0.2197 C 0 0 0 0 0 0 2.6280 -0.4660 1.0969 C 0 0 0 0 0 0 1.4978 -0.6930 2.5104 S 0 0 0 0 0 0 3.2833 -1.0746 -1.3148 C 0 0 0 0 0 0 2.7907 -0.4566 -2.5788 N 0 3 0 0 0 0 2.2494 0.8022 -2.5255 C 0 0 0 0 0 0 1.8196 1.4790 -3.6941 C 0 0 0 0 0 0 1.9932 0.7971 -4.9067 C 0 0 0 0 0 0 2.5586 -0.4782 -4.9436 C 0 0 0 0 0 0 2.9804 -1.1071 -3.7632 C 0 0 0 0 0 0 2.5938 -0.8929 -6.2200 N 0 0 0 0 0 0 2.0058 0.0957 -6.9918 C 0 0 0 0 0 0 1.7583 -0.0033 -8.3215 C 0 0 0 0 0 0 1.1321 1.0017 -9.1552 N 0 3 0 0 0 0 0.7338 2.0521 -8.6551 O 0 0 0 0 0 0 1.0254 0.7582 -10.3524 O 0 5 0 0 0 0 1.6940 1.1536 -6.1569 N 0 0 0 0 0 0 0.4744 -2.2078 -1.7892 C 0 0 0 0 0 0 1.3122 -2.9813 -2.2966 O 0 0 0 0 0 0 -7.0370 -0.9459 0.9754 H 0 0 0 0 0 0 -6.2390 -0.1109 -0.3712 H 0 0 0 0 0 0 -5.9777 -1.8348 -0.1179 H 0 0 0 0 0 0 -6.4109 1.8755 4.2009 H 0 0 0 0 0 0 -2.5361 5.7759 3.8028 H 0 0 0 0 0 0 -3.7856 6.3416 4.8234 H 0 0 0 0 0 0 -3.3103 -0.9198 1.4672 H 0 0 0 0 0 0 3.6075 -0.8379 1.3996 H 0 0 0 0 0 0 2.7315 0.6053 0.9248 H 0 0 0 0 0 0 3.6366 -2.0846 -1.5258 H 0 0 0 0 0 0 4.1424 -0.4844 -0.9969 H 0 0 0 0 0 0 2.1413 1.2281 -1.5399 H 0 0 0 0 0 0 1.3579 2.4545 -3.6523 H 0 0 0 0 0 0 3.3971 -2.1013 -3.7193 H 0 0 0 0 0 0 2.6385 -1.8683 -6.4920 H 0 0 0 0 0 0 2.0248 -0.8771 -8.8996 H 0 0 0 0 0 0 1.1166 1.9406 -6.4416 H 0 0 0 0 0 0 -0.1455 -1.3174 -2.4006 O 0 5 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 19 1 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 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 38 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 34 2 0 0 0 33 38 1 0 0 0 34 35 1 0 0 0 34 56 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 38 57 1 0 0 0 39 40 2 0 0 0 39 58 1 0 0 0 M CHG 4 26 1 35 1 37 -1 58 -1 M END > ZINC04627330 > 14_S_13_16_19_15 > 16_R_24_18_14_17 > 8.62725 > 7.62581e-05 > 1 > 14_S_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC04627332 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 5.0511 1.8773 -8.6289 C 0 0 0 0 0 0 4.7637 0.7684 -7.7939 O 0 0 0 0 0 0 3.5991 0.1475 -8.2795 N 0 0 0 0 0 0 3.1245 -0.8258 -7.5830 C 0 0 0 0 0 0 1.9074 -1.5125 -8.1013 C 0 0 0 0 0 0 1.8396 -1.9234 -9.4159 C 0 0 0 0 0 0 0.3108 -2.6617 -9.8059 S 0 0 0 0 0 0 -0.2038 -2.3472 -8.1591 C 0 0 0 0 0 0 0.7063 -1.7397 -7.4080 N 0 0 0 0 0 0 -1.4518 -2.7005 -7.7010 N 0 0 0 0 0 0 3.6574 -1.4234 -6.2655 C 0 0 0 0 0 0 3.2271 -2.4620 -5.7619 O 0 0 0 0 0 0 4.6408 -0.7246 -5.6950 N 0 0 0 0 0 0 5.3059 -1.0424 -4.4393 C 0 0 2 0 0 0 5.9135 -1.9470 -4.4644 H 0 0 0 0 0 0 4.3808 -0.9685 -3.2159 C 0 0 2 0 0 0 3.3538 -0.6756 -3.4436 H 0 0 0 0 0 0 5.1911 0.1364 -2.7235 N 0 0 0 0 0 0 5.9960 0.1844 -3.8394 C 0 0 0 0 0 0 6.9010 0.9198 -4.1666 O 0 0 0 0 0 0 5.1345 0.8218 -1.5169 C 0 0 0 0 0 0 4.5453 0.2444 -0.4408 C 0 0 0 0 0 0 3.9826 -1.1818 -0.4550 C 0 0 0 0 0 0 4.4339 -2.2164 -1.8873 S 0 0 0 0 0 0 4.2920 0.9955 0.8735 C 0 0 0 0 0 0 3.6530 2.3296 0.6808 N 0 3 0 0 0 0 4.1467 3.4154 1.3578 C 0 0 0 0 0 0 3.5599 4.7008 1.2399 C 0 0 0 0 0 0 2.4324 4.7958 0.4092 C 0 0 0 0 0 0 1.9295 3.6815 -0.2496 C 0 0 0 0 0 0 2.5332 2.4220 -0.0976 C 0 0 0 0 0 0 0.8586 4.0764 -0.9522 N 0 0 0 0 0 0 0.4094 3.5164 -1.6629 H 0 0 0 0 0 0 0.6490 5.4322 -0.7837 C 0 0 0 0 0 0 -0.2987 6.0933 -1.3560 N 0 0 0 0 0 0 -0.3590 7.3884 -1.0711 C 0 0 0 0 0 0 -0.3634 8.5052 -0.7739 N 0 0 0 0 0 0 1.6551 5.8327 0.0923 N 0 0 0 0 0 0 1.8537 6.7887 0.3603 H 0 0 0 0 0 0 5.5953 2.3013 -1.5963 C 0 0 0 0 0 0 6.2092 2.6327 -0.5615 O 0 0 0 0 0 0 4.2379 2.6053 -8.6187 H 0 0 0 0 0 0 5.9505 2.3804 -8.2722 H 0 0 0 0 0 0 5.2296 1.5660 -9.6595 H 0 0 0 0 0 0 2.6048 -1.8324 -10.1715 H 0 0 0 0 0 0 -1.5923 -2.7077 -6.7026 H 0 0 0 0 0 0 -1.9887 -3.3711 -8.2286 H 0 0 0 0 0 0 4.9486 0.0992 -6.2098 H 0 0 0 0 0 0 4.3054 -1.7098 0.4430 H 0 0 0 0 0 0 2.8947 -1.1242 -0.4186 H 0 0 0 0 0 0 5.2424 1.1289 1.3914 H 0 0 0 0 0 0 3.6311 0.4307 1.5304 H 0 0 0 0 0 0 5.0461 3.2438 1.9307 H 0 0 0 0 0 0 3.9856 5.5606 1.7375 H 0 0 0 0 0 0 2.2014 1.5242 -0.5943 H 0 0 0 0 0 0 4.7108 2.9800 -2.1521 O 0 5 0 0 0 0 1 2 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 1 44 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 19 1 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 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 38 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 35 2 0 0 0 34 38 1 0 0 0 35 36 1 0 0 0 36 37 3 0 0 0 38 39 1 0 0 0 40 41 2 0 0 0 40 56 1 0 0 0 M CHG 2 26 1 56 -1 M END > ZINC04627332 > 14_S_13_16_19_15 > 16_R_24_18_14_17 > -57.55 > 9.51072e-05 > 1 > 14_S_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC04627341 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.0810 4.2075 -0.1120 C 0 0 0 0 0 0 -1.0597 4.4336 1.2342 C 0 0 0 0 0 0 -1.7844 5.6506 1.3885 C 0 0 0 0 0 0 -2.2144 6.1462 0.2354 N 0 0 0 0 0 0 -1.7784 5.2499 -0.6746 N 0 0 0 0 0 0 -1.9579 5.3481 -1.6639 H 0 0 0 0 0 0 -0.4156 3.5786 2.2874 C 0 0 0 0 0 0 -1.3730 2.0470 2.4777 S 0 0 0 0 0 0 -0.1688 0.8437 2.9849 C 0 0 0 0 0 0 0.8831 0.4475 2.2203 C 0 0 0 0 0 0 1.7927 -0.4519 2.7689 N 0 0 0 0 0 0 2.1481 -0.7074 4.1563 C 0 0 2 0 0 0 2.6809 0.1217 4.6246 H 0 0 0 0 0 0 3.0807 -1.8195 3.6563 C 0 0 2 0 0 0 4.1374 -1.5567 3.7165 H 0 0 0 0 0 0 2.4372 -1.5723 2.2928 C 0 0 0 0 0 0 2.4131 -2.1706 1.2382 O 0 0 0 0 0 0 2.7414 -3.1332 4.1850 N 0 0 0 0 0 0 3.1091 -3.5877 5.3873 C 0 0 0 0 0 0 3.8668 -2.9681 6.1369 O 0 0 0 0 0 0 2.4554 -4.9206 5.7404 C 0 0 0 0 0 0 1.6260 -5.4931 4.9439 N 0 0 0 0 0 0 1.1302 -6.7205 5.4987 O 0 0 0 0 0 0 2.8402 -5.4408 7.0846 C 0 0 0 0 0 0 1.9493 -5.4054 8.1348 C 0 0 0 0 0 0 2.6223 -6.0701 9.5965 S 0 0 0 0 0 0 4.1021 -6.3909 8.7087 C 0 0 0 0 0 0 4.0681 -6.0278 7.4331 N 0 0 0 0 0 0 5.2007 -6.9705 9.3016 N 0 0 0 0 0 0 0.5592 -1.0549 5.0028 S 0 0 0 0 0 0 -0.4173 0.3721 4.4193 C 0 0 0 0 0 0 1.3372 0.9719 0.8059 C 0 0 0 0 0 0 0.4419 1.3041 0.0011 O 0 0 0 0 0 0 -0.6616 3.3959 -0.6939 H 0 0 0 0 0 0 -2.0069 6.1865 2.2996 H 0 0 0 0 0 0 0.6119 3.3423 2.0147 H 0 0 0 0 0 0 -0.3675 4.0824 3.2518 H 0 0 0 0 0 0 2.0870 -3.6874 3.6490 H 0 0 0 0 0 0 0.6011 -7.0627 4.7909 H 0 0 0 0 0 0 0.9392 -5.0279 8.1162 H 0 0 0 0 0 0 5.2705 -6.9199 10.3052 H 0 0 0 0 0 0 6.0697 -6.8798 8.7981 H 0 0 0 0 0 0 -0.2002 1.2125 5.0781 H 0 0 0 0 0 0 -1.4745 0.1382 4.5443 H 0 0 0 0 0 0 2.5726 1.1100 0.6586 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 41 1 0 0 0 29 42 1 0 0 0 30 31 1 0 0 0 31 43 1 0 0 0 31 44 1 0 0 0 32 33 2 0 0 0 32 45 1 0 0 0 M CHG 1 45 -1 M END > ZINC04627341 > 12_S_30_11_14_13 > 14_S_18_12_16_15 > 7.46282 > 7.45347e-05 > 1 > 12_S_30_11_14_13 > 14_S_18_12_16_15 $$$$ ZINC04627377 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 0.4934 3.5430 4.5782 C 0 0 0 0 0 0 0.5604 3.6308 5.9825 C 0 0 0 0 0 0 -0.3314 2.8928 6.7804 C 0 0 0 0 0 0 -1.2942 2.0663 6.1724 C 0 0 0 0 0 0 -1.3591 1.9759 4.7695 C 0 0 0 0 0 0 -0.4605 2.7047 3.9512 C 0 0 0 0 0 0 -0.5368 2.6345 2.5211 N 0 0 0 0 0 0 -0.1431 3.7700 1.6800 C 0 0 0 0 0 0 -0.3959 3.3304 0.2391 C 0 0 0 0 0 0 -1.0500 1.9948 0.4203 C 0 0 0 0 0 0 -1.7311 1.3397 -0.5449 C 0 0 0 0 0 0 -2.5564 0.1586 -0.3498 C 0 0 0 0 0 0 -3.7971 0.2667 0.2005 C 0 0 0 0 0 0 -4.5502 -0.8874 0.3952 N 0 0 0 0 0 0 -4.5153 -2.1661 -0.2937 C 0 0 2 0 0 0 -4.8960 -2.1139 -1.3149 H 0 0 0 0 0 0 -5.5420 -2.6867 0.7145 C 0 0 2 0 0 0 -6.5345 -2.8300 0.2857 H 0 0 0 0 0 0 -5.3317 -1.3499 1.4328 C 0 0 0 0 0 0 -5.6343 -0.9013 2.5185 O 0 0 0 0 0 0 -5.0207 -3.8100 1.4814 N 0 0 0 0 0 0 -5.7538 -4.5909 2.2810 C 0 0 0 0 0 0 -6.9858 -4.5630 2.3076 O 0 0 0 0 0 0 -4.9032 -5.4971 3.1671 C 0 0 0 0 0 0 -3.6234 -5.5177 3.0695 N 0 0 0 0 0 0 -3.0427 -6.4062 4.0346 O 0 0 0 0 0 0 -5.6995 -6.3272 4.1195 C 0 0 0 0 0 0 -6.3231 -5.7628 5.2113 C 0 0 0 0 0 0 -7.1696 -6.9412 6.1734 S 0 0 0 0 0 0 -6.6275 -8.1745 5.0489 C 0 0 0 0 0 0 -5.8816 -7.7199 4.0505 N 0 0 0 0 0 0 -6.9649 -9.5006 5.1996 N 0 0 0 0 0 0 -2.7668 -2.7041 -0.2442 S 0 0 0 0 0 0 -1.9657 -1.1719 -0.8254 C 0 0 0 0 0 0 -4.6096 1.5816 0.5333 C 0 0 0 0 0 0 -5.8358 1.5294 0.2863 O 0 0 0 0 0 0 -0.9540 1.5651 1.8038 C 0 0 0 0 0 0 -1.0721 0.4166 2.2418 O 0 0 0 0 0 0 -0.2620 2.9863 8.1388 O 0 0 0 0 0 0 1.1926 4.1227 3.9972 H 0 0 0 0 0 0 1.2963 4.2690 6.4482 H 0 0 0 0 0 0 -1.9966 1.4979 6.7633 H 0 0 0 0 0 0 -2.1227 1.3501 4.3266 H 0 0 0 0 0 0 -0.7547 4.6365 1.9357 H 0 0 0 0 0 0 0.9060 4.0285 1.8174 H 0 0 0 0 0 0 -1.0634 4.0160 -0.2849 H 0 0 0 0 0 0 0.5303 3.2231 -0.3253 H 0 0 0 0 0 0 -1.7650 1.7948 -1.5218 H 0 0 0 0 0 0 -4.0129 -3.8753 1.5557 H 0 0 0 0 0 0 -2.1167 -6.3244 3.8530 H 0 0 0 0 0 0 -6.3373 -4.7198 5.4890 H 0 0 0 0 0 0 -7.7595 -9.7224 5.7776 H 0 0 0 0 0 0 -6.8230 -10.0915 4.3954 H 0 0 0 0 0 0 -2.0021 -1.1706 -1.9144 H 0 0 0 0 0 0 -0.9133 -1.2126 -0.5442 H 0 0 0 0 0 0 -0.9307 2.4744 8.5659 H 0 0 0 0 0 0 -3.9618 2.5802 0.9176 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 7 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 37 38 2 0 0 0 39 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC04627377 > 15_S_33_14_17_16 > 17_S_21_15_19_18 > 41.5397 > 4.83829e-05 > 1 > 15_S_33_14_17_16 > 17_S_21_15_19_18 $$$$ ZINC04627378 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -1.6228 1.8562 5.1355 C 0 0 0 0 0 0 -1.6894 1.9698 6.5381 C 0 0 0 0 0 0 -1.0955 3.0698 7.1796 C 0 0 0 0 0 0 -0.4363 4.0537 6.4231 C 0 0 0 0 0 0 -0.3689 3.9412 5.0224 C 0 0 0 0 0 0 -0.9576 2.8355 4.3555 C 0 0 0 0 0 0 -0.9261 2.7001 2.9262 N 0 0 0 0 0 0 -1.9825 1.9669 2.2204 C 0 0 0 0 0 0 -1.7593 2.2578 0.7407 C 0 0 0 0 0 0 -0.3449 2.7484 0.7468 C 0 0 0 0 0 0 0.4810 2.7004 -0.3206 C 0 0 0 0 0 0 1.9176 2.9155 -0.2931 C 0 0 0 0 0 0 2.7485 1.9323 0.1505 C 0 0 0 0 0 0 4.1199 2.1711 0.1767 N 0 0 0 0 0 0 4.9385 3.0933 -0.5955 C 0 0 2 0 0 0 5.0304 2.8112 -1.6454 H 0 0 0 0 0 0 6.1397 2.6568 0.2539 C 0 0 2 0 0 0 6.8420 2.0197 -0.2845 H 0 0 0 0 0 0 5.1108 1.9058 1.0968 C 0 0 0 0 0 0 5.1270 1.3749 2.1872 O 0 0 0 0 0 0 6.7450 3.7545 0.9947 N 0 0 0 0 0 0 7.6305 4.6187 0.4891 C 0 0 0 0 0 0 8.1128 4.5040 -0.6400 O 0 0 0 0 0 0 7.9354 5.7745 1.4379 C 0 0 0 0 0 0 7.3667 5.8683 2.5857 N 0 0 0 0 0 0 7.7936 7.0448 3.2880 O 0 0 0 0 0 0 8.8966 6.7707 0.8819 C 0 0 0 0 0 0 8.4630 8.0112 0.4683 C 0 0 0 0 0 0 9.7623 8.9987 -0.1381 S 0 0 0 0 0 0 10.8626 7.6772 0.2140 C 0 0 0 0 0 0 10.2849 6.6059 0.7420 N 0 0 0 0 0 0 12.2119 7.7592 -0.0448 N 0 0 0 0 0 0 4.1348 4.7286 -0.4038 S 0 0 0 0 0 0 2.4223 4.2620 -0.8188 C 0 0 0 0 0 0 2.3856 0.4373 0.5221 C 0 0 0 0 0 0 3.2295 -0.4207 0.1768 O 0 0 0 0 0 0 0.0489 3.1366 2.0910 C 0 0 0 0 0 0 1.0109 3.8384 2.4140 O 0 0 0 0 0 0 0.1184 5.1150 7.0589 F 0 0 0 0 0 0 -1.1525 3.2024 8.5349 O 0 0 0 0 0 0 -2.0741 0.9919 4.6715 H 0 0 0 0 0 0 -2.1901 1.2104 7.1199 H 0 0 0 0 0 0 0.1352 4.7239 4.4765 H 0 0 0 0 0 0 -1.8531 0.8987 2.4036 H 0 0 0 0 0 0 -2.9783 2.2633 2.5501 H 0 0 0 0 0 0 -2.4197 3.0459 0.3788 H 0 0 0 0 0 0 -1.8763 1.3683 0.1201 H 0 0 0 0 0 0 0.0689 2.3366 -1.2483 H 0 0 0 0 0 0 6.3667 3.9467 1.9130 H 0 0 0 0 0 0 7.3408 6.9590 4.1163 H 0 0 0 0 0 0 7.4523 8.3868 0.4963 H 0 0 0 0 0 0 12.5161 8.4402 -0.7217 H 0 0 0 0 0 0 12.7094 6.8821 -0.0537 H 0 0 0 0 0 0 2.3371 4.2392 -1.9048 H 0 0 0 0 0 0 1.7602 5.0523 -0.4649 H 0 0 0 0 0 0 -0.6583 3.9706 8.7868 H 0 0 0 0 0 0 1.2642 0.2232 1.0346 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 1 0 0 0 7 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 48 1 0 0 0 12 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 37 38 2 0 0 0 40 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC04627378 > 15_S_33_14_17_16 > 17_S_21_15_19_18 > 43.0569 > 7.90584e-05 > 1 > 15_S_33_14_17_16 > 17_S_21_15_19_18 $$$$ ZINC04627379 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 1.2080 -3.7198 3.4039 C 0 0 0 0 0 0 0.3123 -2.7030 3.7741 C 0 0 0 0 0 0 -1.0237 -2.7489 3.3365 C 0 0 0 0 0 0 -1.4710 -3.8342 2.5564 C 0 0 0 0 0 0 -0.5698 -4.8504 2.1789 C 0 0 0 0 0 0 0.7810 -4.7848 2.5822 C 0 0 0 0 0 0 1.7956 -5.8153 2.1008 C 0 0 0 0 0 0 2.9871 -5.2509 1.4529 N 0 0 0 0 0 0 4.3047 -5.7637 1.8269 C 0 0 0 0 0 0 5.3005 -4.8844 1.0660 C 0 0 0 0 0 0 4.4245 -3.7556 0.6068 C 0 0 0 0 0 0 4.8504 -2.5008 0.3457 C 0 0 0 0 0 0 3.9874 -1.3385 0.2036 C 0 0 0 0 0 0 3.4950 -0.7081 1.3074 C 0 0 0 0 0 0 2.6239 0.3680 1.1384 N 0 0 0 0 0 0 2.4468 1.2763 0.0145 C 0 0 2 0 0 0 3.2782 1.9716 -0.1100 H 0 0 0 0 0 0 1.2559 1.8903 0.7605 C 0 0 2 0 0 0 1.4562 2.8885 1.1508 H 0 0 0 0 0 0 1.4566 0.7572 1.7636 C 0 0 0 0 0 0 0.7987 0.3168 2.6831 O 0 0 0 0 0 0 -0.0009 1.7484 0.0394 N 0 0 0 0 0 0 -0.4328 2.5791 -0.9142 C 0 0 0 0 0 0 0.1423 3.6316 -1.2007 O 0 0 0 0 0 0 -1.6748 2.0578 -1.6315 C 0 0 0 0 0 0 -2.2098 0.9333 -1.3167 N 0 0 0 0 0 0 -3.3476 0.6448 -2.1426 O 0 0 0 0 0 0 -2.1509 2.9468 -2.7305 C 0 0 0 0 0 0 -1.9590 2.5983 -4.0494 C 0 0 0 0 0 0 -2.6008 3.7864 -5.1483 S 0 0 0 0 0 0 -3.1276 4.7155 -3.7553 C 0 0 0 0 0 0 -2.8407 4.1620 -2.5842 N 0 0 0 0 0 0 -3.7813 5.9199 -3.8833 N 0 0 0 0 0 0 2.2405 0.2048 -1.4560 S 0 0 0 0 0 0 3.6881 -0.8758 -1.2243 C 0 0 0 0 0 0 3.8819 -0.9466 2.8248 C 0 0 0 0 0 0 3.8991 0.0782 3.5439 O 0 0 0 0 0 0 3.0312 -4.1477 0.6804 C 0 0 0 0 0 0 2.0669 -3.6549 0.0907 O 0 0 0 0 0 0 -1.8498 -1.7394 3.6366 N 0 0 0 0 0 0 2.2431 -3.6378 3.7079 H 0 0 0 0 0 0 0.6846 -1.8702 4.3551 H 0 0 0 0 0 0 -2.4946 -3.8807 2.2182 H 0 0 0 0 0 0 -0.9110 -5.6554 1.5468 H 0 0 0 0 0 0 1.3187 -6.4907 1.3908 H 0 0 0 0 0 0 2.0920 -6.4197 2.9581 H 0 0 0 0 0 0 4.4118 -6.8189 1.5763 H 0 0 0 0 0 0 4.4392 -5.6424 2.9034 H 0 0 0 0 0 0 5.7204 -5.4003 0.2026 H 0 0 0 0 0 0 6.1083 -4.5266 1.7058 H 0 0 0 0 0 0 5.9110 -2.3137 0.3978 H 0 0 0 0 0 0 -0.5050 0.8815 0.1742 H 0 0 0 0 0 0 -3.6410 -0.1869 -1.7957 H 0 0 0 0 0 0 -1.4792 1.7065 -4.4209 H 0 0 0 0 0 0 -3.6746 6.4180 -4.7523 H 0 0 0 0 0 0 -3.8115 6.4914 -3.0531 H 0 0 0 0 0 0 3.5629 -1.7502 -1.8631 H 0 0 0 0 0 0 4.5666 -0.3417 -1.5849 H 0 0 0 0 0 0 -2.5865 -1.5761 2.9708 H 0 0 0 0 0 0 -1.3372 -0.8908 3.8499 H 0 0 0 0 0 0 4.2291 -2.1000 3.1629 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 45 1 0 0 0 7 46 1 0 0 0 8 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 47 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 51 1 0 0 0 13 35 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 53 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 35 57 1 0 0 0 35 58 1 0 0 0 36 37 2 0 0 0 36 61 1 0 0 0 38 39 2 0 0 0 40 59 1 0 0 0 40 60 1 0 0 0 M CHG 1 61 -1 M END > ZINC04627379 > 16_S_34_15_18_17 > 18_S_22_16_20_19 > 19.5369 > 9.38668e-05 > 1 > 16_S_34_15_18_17 > 18_S_22_16_20_19 $$$$ ZINC04627380 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 5.7999 6.1330 -3.2182 C 0 0 0 0 0 0 6.8089 5.6045 -2.3853 C 0 0 0 0 0 0 7.0918 4.2219 -2.4042 C 0 0 0 0 0 0 6.3675 3.3881 -3.2855 C 0 0 0 0 0 0 5.3368 3.9033 -4.0850 C 0 0 0 0 0 0 5.0592 5.2820 -4.0641 C 0 0 0 0 0 0 4.6044 3.0515 -4.8548 O 0 0 0 0 0 0 8.1689 3.6411 -1.4888 C 0 0 0 0 0 0 8.0044 2.2181 -1.1724 N 0 0 0 0 0 0 8.8865 1.2516 -1.8236 C 0 0 0 0 0 0 8.1994 -0.1000 -1.6297 C 0 0 0 0 0 0 6.8806 0.2848 -1.0216 C 0 0 0 0 0 0 5.7991 -0.5218 -0.9803 C 0 0 0 0 0 0 4.4606 -0.1488 -0.5551 C 0 0 0 0 0 0 3.5276 0.2054 -1.4783 C 0 0 0 0 0 0 2.2315 0.4921 -1.0600 N 0 0 0 0 0 0 1.5128 0.0809 0.1348 C 0 0 2 0 0 0 1.2478 -0.9776 0.1297 H 0 0 0 0 0 0 0.3632 0.9956 -0.2921 C 0 0 2 0 0 0 -0.5303 0.4513 -0.5997 H 0 0 0 0 0 0 1.2890 1.4257 -1.4348 C 0 0 0 0 0 0 1.2633 2.2964 -2.2779 O 0 0 0 0 0 0 0.1440 2.0672 0.6695 N 0 0 0 0 0 0 -0.8989 2.9031 0.6493 C 0 0 0 0 0 0 -1.8909 2.7277 -0.0609 O 0 0 0 0 0 0 -0.7162 4.1012 1.5769 C 0 0 0 0 0 0 0.3102 4.2059 2.3405 N 0 0 0 0 0 0 0.2843 5.4346 3.0806 O 0 0 0 0 0 0 -1.8260 5.0969 1.4982 C 0 0 0 0 0 0 -1.9684 5.9217 0.4034 C 0 0 0 0 0 0 -3.3243 7.0023 0.5601 S 0 0 0 0 0 0 -3.6437 6.2922 2.1328 C 0 0 0 0 0 0 -2.7976 5.3336 2.4867 N 0 0 0 0 0 0 -4.6968 6.7015 2.9195 N 0 0 0 0 0 0 2.6094 0.4970 1.5375 S 0 0 0 0 0 0 4.1481 -0.2775 0.9395 C 0 0 0 0 0 0 3.6580 0.1728 -3.0440 C 0 0 0 0 0 0 2.7513 -0.4465 -3.6408 O 0 0 0 0 0 0 6.8964 1.6810 -0.6261 C 0 0 0 0 0 0 6.0999 2.2984 0.0817 O 0 0 0 0 0 0 5.5763 7.1884 -3.1949 H 0 0 0 0 0 0 7.3534 6.2612 -1.7235 H 0 0 0 0 0 0 6.5640 2.3277 -3.3375 H 0 0 0 0 0 0 4.2651 5.6747 -4.6811 H 0 0 0 0 0 0 4.5885 2.1607 -4.4610 H 0 0 0 0 0 0 8.1634 4.1949 -0.5490 H 0 0 0 0 0 0 9.1430 3.8128 -1.9467 H 0 0 0 0 0 0 9.8807 1.2696 -1.3770 H 0 0 0 0 0 0 8.9776 1.4888 -2.8850 H 0 0 0 0 0 0 8.7527 -0.7426 -0.9447 H 0 0 0 0 0 0 8.0526 -0.6244 -2.5752 H 0 0 0 0 0 0 5.9145 -1.5223 -1.3672 H 0 0 0 0 0 0 0.9315 2.3135 1.2568 H 0 0 0 0 0 0 1.0932 5.3912 3.5714 H 0 0 0 0 0 0 -1.3555 5.9401 -0.4854 H 0 0 0 0 0 0 -5.4548 7.1916 2.4724 H 0 0 0 0 0 0 -4.9521 6.0867 3.6763 H 0 0 0 0 0 0 4.9789 0.1299 1.5156 H 0 0 0 0 0 0 4.0964 -1.3412 1.1695 H 0 0 0 0 0 0 4.6550 0.7330 -3.5558 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 2 3 2 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 52 1 0 0 0 14 36 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 54 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 36 58 1 0 0 0 36 59 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 39 40 2 0 0 0 M CHG 1 60 -1 M END > ZINC04627380 > 17_S_35_16_19_18 > 19_S_23_17_21_20 > 14.2779 > 8.45804e-05 > 1 > 17_S_35_16_19_18 > 19_S_23_17_21_20 $$$$ ZINC04627383 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 5.3010 2.1939 -3.7125 C 0 0 0 0 0 0 5.6144 3.2044 -4.6641 C 0 0 0 0 0 0 6.5389 4.0614 -4.2732 N 0 0 0 0 0 0 6.9294 3.5778 -3.0436 N 0 0 0 0 0 0 6.1790 2.4570 -2.6921 C 0 0 0 0 0 0 6.3777 1.8059 -1.5216 N 0 3 0 0 0 0 7.3188 2.2792 -0.6558 C 0 0 0 0 0 0 8.0821 3.4383 -0.9835 C 0 0 0 0 0 0 7.8977 4.0494 -2.2039 C 0 0 0 0 0 0 8.6073 5.1251 -2.5796 N 0 0 0 0 0 0 5.7070 0.5147 -1.2429 C 0 0 0 0 0 0 6.1044 -0.5873 -2.2397 C 0 0 0 0 0 0 7.3671 -0.7917 -2.7069 C 0 0 0 0 0 0 7.6209 -1.8425 -3.5873 N 0 0 0 0 0 0 6.8613 -3.0645 -3.8279 C 0 0 2 0 0 0 6.9207 -3.7754 -3.0016 H 0 0 0 0 0 0 7.8371 -3.3965 -4.9641 C 0 0 2 0 0 0 8.4735 -4.2550 -4.7456 H 0 0 0 0 0 0 8.4670 -2.0384 -4.6587 C 0 0 0 0 0 0 9.3208 -1.3571 -5.1811 O 0 0 0 0 0 0 7.2052 -3.4245 -6.2759 N 0 0 0 0 0 0 6.5391 -4.4770 -6.7660 C 0 0 0 0 0 0 6.4552 -5.5467 -6.1610 O 0 0 0 0 0 0 5.8664 -4.1927 -8.1058 C 0 0 0 0 0 0 5.8614 -3.0125 -8.6077 N 0 0 0 0 0 0 5.1741 -2.9226 -9.8329 O 0 0 0 0 0 0 5.3599 -1.6798 -10.3484 C 0 0 0 0 0 0 4.6349 -1.5554 -11.4852 F 0 0 0 0 0 0 5.2058 -5.3812 -8.7236 C 0 0 0 0 0 0 3.8479 -5.4027 -8.9595 C 0 0 0 0 0 0 3.3254 -6.8899 -9.6999 S 0 0 0 0 0 0 4.9949 -7.4289 -9.6770 C 0 0 0 0 0 0 5.8465 -6.5531 -9.1581 N 0 0 0 0 0 0 5.3745 -8.6595 -10.1609 N 0 0 0 0 0 0 5.1400 -2.5083 -4.0980 S 0 0 0 0 0 0 4.9353 -1.5161 -2.5862 C 0 0 0 0 0 0 8.6361 0.0282 -2.3397 C 0 0 0 0 0 0 8.8225 1.0303 -3.0636 O 0 0 0 0 0 0 4.6018 1.3800 -3.8163 H 0 0 0 0 0 0 5.1667 3.3313 -5.6420 H 0 0 0 0 0 0 7.5260 1.6730 0.2227 H 0 0 0 0 0 0 8.8691 3.7649 -0.3141 H 0 0 0 0 0 0 8.4406 5.3372 -3.5573 H 0 0 0 0 0 0 9.5911 5.0895 -2.3597 H 0 0 0 0 0 0 5.9454 0.1903 -0.2290 H 0 0 0 0 0 0 4.6360 0.7164 -1.2785 H 0 0 0 0 0 0 7.2166 -2.5683 -6.8119 H 0 0 0 0 0 0 5.0036 -0.9245 -9.6470 H 0 0 0 0 0 0 6.4106 -1.5350 -10.6016 H 0 0 0 0 0 0 3.1368 -4.6183 -8.7540 H 0 0 0 0 0 0 4.6702 -9.3654 -10.3073 H 0 0 0 0 0 0 6.2957 -8.9907 -9.9187 H 0 0 0 0 0 0 4.7782 -2.1913 -1.7446 H 0 0 0 0 0 0 4.0186 -0.9396 -2.7063 H 0 0 0 0 0 0 8.9948 -0.1125 -1.1525 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 36 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 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 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 51 1 0 0 0 34 52 1 0 0 0 35 36 1 0 0 0 36 53 1 0 0 0 36 54 1 0 0 0 37 38 2 0 0 0 37 55 1 0 0 0 M CHG 2 6 1 55 -1 M END > ZINC04627383 > 15_S_35_14_17_16 > 17_S_21_15_19_18 > -41.9721 > 8.11898e-05 > 1 > 15_S_35_14_17_16 > 17_S_21_15_19_18 $$$$ ZINC04627384 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 5.3655 2.1537 -3.8935 C 0 0 0 0 0 0 5.7424 3.1311 -4.8564 C 0 0 0 0 0 0 6.6575 3.9876 -4.4427 N 0 0 0 0 0 0 6.9796 3.5329 -3.1826 N 0 0 0 0 0 0 6.1957 2.4330 -2.8381 C 0 0 0 0 0 0 6.3277 1.8116 -1.6421 N 0 3 0 0 0 0 7.2336 2.2948 -0.7450 C 0 0 0 0 0 0 8.0294 3.4338 -1.0658 C 0 0 0 0 0 0 7.9134 4.0136 -2.3097 C 0 0 0 0 0 0 8.6575 5.0678 -2.6796 N 0 0 0 0 0 0 5.6268 0.5365 -1.3625 C 0 0 0 0 0 0 6.0488 -0.5908 -2.3196 C 0 0 0 0 0 0 7.3276 -0.8231 -2.7258 C 0 0 0 0 0 0 7.6013 -1.8876 -3.5833 N 0 0 0 0 0 0 6.8338 -3.1014 -3.8410 C 0 0 2 0 0 0 6.8479 -3.8026 -3.0046 H 0 0 0 0 0 0 7.8517 -3.4623 -4.9305 C 0 0 2 0 0 0 8.4673 -4.3246 -4.6714 H 0 0 0 0 0 0 8.4863 -2.1077 -4.6183 C 0 0 0 0 0 0 9.3720 -1.4451 -5.1108 O 0 0 0 0 0 0 7.2745 -3.5080 -6.2665 N 0 0 0 0 0 0 6.6201 -4.5613 -6.7679 C 0 0 0 0 0 0 6.4889 -5.6192 -6.1498 O 0 0 0 0 0 0 6.0293 -4.2909 -8.1488 C 0 0 0 0 0 0 6.0966 -3.1243 -8.6845 N 0 0 0 0 0 0 5.4675 -3.1064 -9.9746 O 0 0 0 0 0 0 5.3603 -5.4769 -8.7610 C 0 0 0 0 0 0 3.9950 -5.5061 -8.9434 C 0 0 0 0 0 0 3.4571 -6.9878 -9.6836 S 0 0 0 0 0 0 5.1315 -7.5113 -9.7340 C 0 0 0 0 0 0 5.9957 -6.6355 -9.2365 N 0 0 0 0 0 0 5.5022 -8.7314 -10.2508 N 0 0 0 0 0 0 5.1333 -2.5245 -4.1894 S 0 0 0 0 0 0 4.8805 -1.5059 -2.7031 C 0 0 0 0 0 0 8.5925 -0.0190 -2.3106 C 0 0 0 0 0 0 8.8348 0.9650 -3.0427 O 0 0 0 0 0 0 4.6619 1.3453 -4.0113 H 0 0 0 0 0 0 5.3479 3.2341 -5.8597 H 0 0 0 0 0 0 7.3896 1.7095 0.1579 H 0 0 0 0 0 0 8.7885 3.7672 -0.3683 H 0 0 0 0 0 0 8.5396 5.2533 -3.6697 H 0 0 0 0 0 0 9.6299 5.0187 -2.4157 H 0 0 0 0 0 0 5.8198 0.2306 -0.3335 H 0 0 0 0 0 0 4.5612 0.7524 -1.4462 H 0 0 0 0 0 0 7.3153 -2.6682 -6.8278 H 0 0 0 0 0 0 5.7518 -2.2764 -10.3328 H 0 0 0 0 0 0 3.2881 -4.7321 -8.6915 H 0 0 0 0 0 0 4.7983 -9.4449 -10.3558 H 0 0 0 0 0 0 6.4331 -9.0551 -10.0373 H 0 0 0 0 0 0 4.6761 -2.1653 -1.8592 H 0 0 0 0 0 0 3.9796 -0.9169 -2.8715 H 0 0 0 0 0 0 8.8859 -0.1398 -1.1033 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 2 3 2 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 33 34 1 0 0 0 34 50 1 0 0 0 34 51 1 0 0 0 35 36 2 0 0 0 35 52 1 0 0 0 M CHG 2 6 1 52 -1 M END > ZINC04627384 > 15_S_33_14_17_16 > 17_S_21_15_19_18 > -36.3374 > 0.000139337 > 1 > 15_S_33_14_17_16 > 17_S_21_15_19_18 $$$$ ZINC04627396 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.0660 8.3307 3.4570 C 0 0 0 0 0 0 -1.3667 6.9869 3.3545 C 0 0 0 0 0 0 -0.6689 6.3859 2.2928 N 0 0 0 0 0 0 0.0666 7.2388 1.5923 C 0 0 0 0 0 0 0.0349 8.8760 2.2179 S 0 0 0 0 0 0 0.7817 6.8921 0.4730 N 0 0 0 0 0 0 -2.3363 6.3296 4.2999 C 0 0 0 0 0 0 -2.6511 6.9530 5.3722 N 0 0 0 0 0 0 -3.6826 6.3662 6.1304 O 0 0 0 0 0 0 -3.9166 7.2044 7.2664 C 0 0 0 0 0 0 -5.1510 6.7910 8.0841 C 0 0 0 0 0 0 -6.2667 6.8260 7.5165 O 0 0 0 0 0 0 -2.8615 4.9543 3.8489 C 0 0 0 0 0 0 -2.9540 3.9730 4.5888 O 0 0 0 0 0 0 -3.1230 4.8875 2.5365 N 0 0 0 0 0 0 -3.2725 3.6629 1.7670 C 0 0 2 0 0 0 -4.0828 3.0095 2.0899 H 0 0 0 0 0 0 -1.9390 2.9288 1.5436 C 0 0 2 0 0 0 -1.0819 3.4235 2.0057 H 0 0 0 0 0 0 -2.0591 3.2484 0.1276 N 0 0 0 0 0 0 -3.2203 3.9639 0.2653 C 0 0 0 0 0 0 -3.9287 4.5514 -0.5248 O 0 0 0 0 0 0 -1.2896 2.8162 -0.9419 C 0 0 0 0 0 0 -1.1008 1.4801 -1.0301 C 0 0 0 0 0 0 -1.8467 0.5517 -0.0711 C 0 0 0 0 0 0 -1.7689 1.0931 1.6803 S 0 0 0 0 0 0 -0.2602 0.7914 -2.0513 C 0 0 0 0 0 0 0.8389 -0.1698 -1.6470 C 0 0 0 0 0 0 1.1930 1.1571 -2.2649 C 0 0 0 0 0 0 -0.6531 3.9812 -1.7759 C 0 0 0 0 0 0 -0.4706 5.0598 -1.1627 O 0 0 0 0 0 0 -1.4511 9.0254 4.1884 H 0 0 0 0 0 0 0.9742 7.6340 -0.1751 H 0 0 0 0 0 0 0.3645 6.0979 -0.0511 H 0 0 0 0 0 0 -3.0435 7.1964 7.9193 H 0 0 0 0 0 0 -4.0827 8.2349 6.9518 H 0 0 0 0 0 0 -2.9364 5.7100 1.9801 H 0 0 0 0 0 0 -2.8895 0.5083 -0.3853 H 0 0 0 0 0 0 -1.4574 -0.4638 -0.1317 H 0 0 0 0 0 0 -0.8337 0.5336 -2.9391 H 0 0 0 0 0 0 1.0431 -0.2901 -0.5847 H 0 0 0 0 0 0 0.9754 -1.0609 -2.2551 H 0 0 0 0 0 0 1.5417 1.1794 -3.2948 H 0 0 0 0 0 0 1.6097 1.9279 -1.6189 H 0 0 0 0 0 0 -4.9725 6.5387 9.2984 O 0 5 0 0 0 0 -0.3513 3.7306 -2.9622 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 2 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 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 28 29 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 30 31 2 0 0 0 30 46 1 0 0 0 M CHG 2 45 -1 46 -1 M END > ZINC04627396 > 16_S_15_18_21_17 > 18_R_26_20_16_19 > 56.9071 > 8.38447e-05 > 1 > 16_S_15_18_21_17 > 18_R_26_20_16_19 $$$$ ZINC04627837 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.1425 1.9211 -1.1811 C 0 0 0 0 0 0 -3.3064 2.4249 -0.0967 N 0 0 0 0 0 0 -3.9020 2.4135 1.2391 C 0 0 0 0 0 0 -4.4516 1.0614 1.6647 C 0 0 0 0 0 0 -3.5869 0.0090 2.0258 C 0 0 0 0 0 0 -4.0356 -1.2078 2.3863 N 0 0 0 0 0 0 -5.3757 -1.3913 2.3864 C 0 0 0 0 0 0 -6.2408 -0.3076 2.0153 C 0 0 0 0 0 0 -5.7881 0.9156 1.6518 N 0 0 0 0 0 0 -7.6127 -0.6238 2.0537 C 0 0 0 0 0 0 -8.1122 -1.8142 2.3859 N 0 0 0 0 0 0 -7.1922 -2.7212 2.7073 C 0 0 0 0 0 0 -5.8714 -2.5927 2.7314 N 0 0 0 0 0 0 -7.6553 -3.9168 3.0473 N 0 0 0 0 0 0 -8.5236 0.3063 1.7312 N 0 0 0 0 0 0 -2.0316 2.8282 -0.3178 C 0 0 0 0 0 0 -1.1766 1.9879 -1.0642 C 0 0 0 0 0 0 0.1627 2.3507 -1.2982 C 0 0 0 0 0 0 0.6751 3.5611 -0.7884 C 0 0 0 0 0 0 -0.1843 4.4200 -0.0677 C 0 0 0 0 0 0 -1.5258 4.0646 0.1682 C 0 0 0 0 0 0 -2.7057 5.3873 1.1508 Br 0 0 0 0 0 0 2.1052 3.9384 -1.0538 C 0 0 0 0 0 0 2.6838 3.5154 -2.0552 O 0 0 0 0 0 0 2.6800 4.6637 -0.0980 N 0 0 0 0 0 0 4.0792 4.9988 0.0811 C 0 0 1 0 0 0 4.7110 4.3199 -0.4931 H 0 0 0 0 0 0 4.3520 6.4633 -0.3451 C 0 0 0 0 0 0 4.1457 6.7376 -1.8542 C 0 0 0 0 0 0 4.4464 8.1815 -2.2586 C 0 0 0 0 0 0 3.7837 9.0888 -1.7081 O 0 0 0 0 0 0 4.3236 4.7243 1.5770 C 0 0 0 0 0 0 3.3194 4.7844 2.3347 O 0 0 0 0 0 0 -4.0555 0.8372 -1.2630 H 0 0 0 0 0 0 -5.1915 2.1675 -1.0113 H 0 0 0 0 0 0 -3.8492 2.3615 -2.1354 H 0 0 0 0 0 0 -3.1617 2.7123 1.9830 H 0 0 0 0 0 0 -4.6972 3.1593 1.2815 H 0 0 0 0 0 0 -2.5147 0.1449 2.0130 H 0 0 0 0 0 0 -7.0166 -4.6394 3.3365 H 0 0 0 0 0 0 -8.6454 -4.0879 3.0951 H 0 0 0 0 0 0 -9.4758 0.0417 1.5451 H 0 0 0 0 0 0 -8.1757 1.1728 1.3435 H 0 0 0 0 0 0 -1.5351 1.0465 -1.4509 H 0 0 0 0 0 0 0.8112 1.6973 -1.8652 H 0 0 0 0 0 0 0.1815 5.3684 0.3012 H 0 0 0 0 0 0 2.2318 4.7720 0.8087 H 0 0 0 0 0 0 3.7245 7.1394 0.2372 H 0 0 0 0 0 0 5.3794 6.7176 -0.0820 H 0 0 0 0 0 0 4.7732 6.0682 -2.4416 H 0 0 0 0 0 0 3.1158 6.5313 -2.1393 H 0 0 0 0 0 0 5.3086 8.3617 -3.1477 O 0 5 0 0 0 0 5.4700 4.3823 1.9360 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 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 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 46 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 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 M CHG 2 52 -1 53 -1 M END > ZINC04627837 > 26_S_25_32_28_27 > -43.6143 > 0.000157786 > 1 > 26_S_25_32_28_27 $$$$ ZINC04627849 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.1872 -2.3097 -1.1640 C 0 0 0 0 0 0 4.1443 -0.8902 -0.8382 N 0 0 0 0 0 0 5.3845 -0.3022 -0.3140 C 0 0 0 0 0 0 5.2933 0.2158 1.1243 C 0 0 0 0 0 0 5.5594 -0.6005 2.2517 C 0 0 0 0 0 0 5.4660 -0.1476 3.5101 N 0 0 0 0 0 0 5.0611 1.1388 3.6798 C 0 0 0 0 0 0 4.7856 1.9502 2.5299 C 0 0 0 0 0 0 4.9246 1.5003 1.2599 N 0 0 0 0 0 0 4.3443 3.2562 2.8353 C 0 0 0 0 0 0 4.2456 3.7402 4.0741 N 0 0 0 0 0 0 4.5270 2.8761 5.0382 C 0 0 0 0 0 0 4.9308 1.6132 4.9324 N 0 0 0 0 0 0 4.3822 3.3336 6.2740 N 0 0 0 0 0 0 4.0084 4.0937 1.8472 N 0 0 0 0 0 0 5.9048 -1.8916 2.1418 N 0 0 0 0 0 0 2.9766 -0.2140 -0.7299 C 0 0 0 0 0 0 1.8354 -0.8241 -0.1632 C 0 0 0 0 0 0 0.6738 -0.0662 0.0858 C 0 0 0 0 0 0 0.6339 1.3084 -0.2307 C 0 0 0 0 0 0 1.7436 1.8947 -0.8799 C 0 0 0 0 0 0 2.9046 1.1398 -1.1232 C 0 0 0 0 0 0 -0.5624 2.1352 0.1511 C 0 0 0 0 0 0 -1.6724 1.6185 0.2877 O 0 0 0 0 0 0 -0.2718 3.4023 0.4361 N 0 0 0 0 0 0 -0.9971 4.3296 1.2783 C 0 0 2 0 0 0 -1.8316 3.8419 1.7840 H 0 0 0 0 0 0 -1.4884 5.5353 0.4402 C 0 0 0 0 0 0 -2.5684 5.1667 -0.6047 C 0 0 0 0 0 0 -3.0678 6.3622 -1.4172 C 0 0 0 0 0 0 -4.2977 6.5937 -1.4006 O 0 0 0 0 0 0 0.0640 4.7254 2.3265 C 0 0 0 0 0 0 1.2716 4.6733 1.9667 O 0 0 0 0 0 0 3.3697 -2.5723 -1.8375 H 0 0 0 0 0 0 5.1207 -2.5706 -1.6636 H 0 0 0 0 0 0 4.0930 -2.9156 -0.2625 H 0 0 0 0 0 0 6.2018 -1.0214 -0.3696 H 0 0 0 0 0 0 5.6838 0.5243 -0.9593 H 0 0 0 0 0 0 4.2068 2.6279 6.9665 H 0 0 0 0 0 0 3.7839 4.1468 6.3054 H 0 0 0 0 0 0 3.9028 3.5895 0.9824 H 0 0 0 0 0 0 3.0990 4.5437 2.0507 H 0 0 0 0 0 0 5.5568 -2.3590 1.3186 H 0 0 0 0 0 0 5.8135 -2.4183 2.9972 H 0 0 0 0 0 0 1.8564 -1.8570 0.1459 H 0 0 0 0 0 0 -0.1780 -0.5226 0.5692 H 0 0 0 0 0 0 1.7267 2.9408 -1.1535 H 0 0 0 0 0 0 3.7548 1.6299 -1.5717 H 0 0 0 0 0 0 0.7088 3.6591 0.5117 H 0 0 0 0 0 0 -1.8975 6.2888 1.1141 H 0 0 0 0 0 0 -0.6435 6.0131 -0.0580 H 0 0 0 0 0 0 -2.1764 4.4351 -1.3092 H 0 0 0 0 0 0 -3.4180 4.6984 -0.1088 H 0 0 0 0 0 0 -2.2258 7.0083 -2.0797 O 0 5 0 0 0 0 -0.3203 4.9787 3.4868 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 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 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 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 32 33 2 0 0 0 32 55 1 0 0 0 M CHG 2 54 -1 55 -1 M END > ZINC04627849 > 26_R_25_32_28_27 > -36.1763 > 0.00015054 > 1 > 26_R_25_32_28_27 $$$$ ZINC04627874 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.8675 5.6038 0.8372 C 0 0 0 0 0 0 4.8578 4.2664 0.2505 N 0 0 0 0 0 0 6.1710 3.7489 -0.1448 C 0 0 0 0 0 0 6.2842 3.3632 -1.6131 C 0 0 0 0 0 0 6.0131 4.2971 -2.6325 C 0 0 0 0 0 0 6.1059 3.9966 -3.9400 N 0 0 0 0 0 0 6.4363 2.7209 -4.2507 C 0 0 0 0 0 0 6.7041 1.7806 -3.1990 C 0 0 0 0 0 0 6.6453 2.0980 -1.8833 N 0 0 0 0 0 0 7.0297 0.4870 -3.6520 C 0 0 0 0 0 0 7.1027 0.1259 -4.9328 N 0 0 0 0 0 0 6.8332 1.1028 -5.7950 C 0 0 0 0 0 0 6.5205 2.3692 -5.5451 N 0 0 0 0 0 0 6.8862 0.7695 -7.0773 N 0 0 0 0 0 0 7.2895 -0.4879 -2.7689 N 0 0 0 0 0 0 3.7044 3.5683 0.0636 C 0 0 0 0 0 0 2.4607 4.2372 -0.0322 C 0 0 0 0 0 0 1.2652 3.5171 -0.2267 C 0 0 0 0 0 0 1.2809 2.1103 -0.3169 C 0 0 0 0 0 0 2.5190 1.4368 -0.2345 C 0 0 0 0 0 0 3.7133 2.1570 -0.0425 C 0 0 0 0 0 0 0.0011 1.3533 -0.5426 C 0 0 0 0 0 0 -0.9355 1.8749 -1.1497 O 0 0 0 0 0 0 -0.0398 0.1458 0.0157 N 0 0 0 0 0 0 -1.1522 -0.7788 0.1130 C 0 0 1 0 0 0 -2.0954 -0.2631 -0.0722 H 0 0 0 0 0 0 -0.9678 -1.9323 -0.9049 C 0 0 0 0 0 0 -0.8956 -1.4701 -2.3804 C 0 0 0 0 0 0 -0.6576 -2.8504 -3.5280 S 0 0 0 0 0 0 0.6294 -3.4273 -3.1159 O 0 0 0 0 0 0 -1.8237 -3.7116 -3.2902 O 0 0 0 0 0 0 -1.1332 -1.2295 1.5869 C 0 0 0 0 0 0 -0.0139 -1.2312 2.1619 O 0 0 0 0 0 0 4.1092 5.6876 1.6174 H 0 0 0 0 0 0 5.8259 5.8404 1.3002 H 0 0 0 0 0 0 4.6595 6.3559 0.0755 H 0 0 0 0 0 0 6.9508 4.4841 0.0539 H 0 0 0 0 0 0 6.4152 2.8876 0.4788 H 0 0 0 0 0 0 5.7078 5.3040 -2.3908 H 0 0 0 0 0 0 6.4069 1.3883 -7.7101 H 0 0 0 0 0 0 6.8262 -0.2166 -7.2732 H 0 0 0 0 0 0 7.0756 -1.4178 -3.0933 H 0 0 0 0 0 0 6.9460 -0.2736 -1.8426 H 0 0 0 0 0 0 2.3998 5.3122 0.0256 H 0 0 0 0 0 0 0.3234 4.0407 -0.3077 H 0 0 0 0 0 0 2.5563 0.3593 -0.3214 H 0 0 0 0 0 0 4.6306 1.5936 0.0255 H 0 0 0 0 0 0 0.6564 -0.1257 0.7028 H 0 0 0 0 0 0 -0.0658 -2.4961 -0.6628 H 0 0 0 0 0 0 -1.7910 -2.6393 -0.7949 H 0 0 0 0 0 0 -1.8087 -0.9715 -2.6857 H 0 0 0 0 0 0 -0.0609 -0.8022 -2.5561 H 0 0 0 0 0 0 -0.6397 -2.1877 -4.8398 O 0 5 0 0 0 0 -2.2231 -1.4821 2.1434 O 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 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 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 32 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 53 1 0 0 0 32 33 2 0 0 0 32 54 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC04627874 > 25_S_24_32_27_26 > -94.7322 > 7.63223e-05 > 1 > 25_S_24_32_27_26 $$$$ ZINC04628106 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.5323 -0.1707 2.5224 C 0 0 0 0 0 0 4.5650 0.8600 1.5621 C 0 0 0 0 0 0 3.9228 2.0833 1.8297 C 0 0 0 0 0 0 3.2797 2.2980 3.0627 C 0 0 0 0 0 0 3.2365 1.2632 4.0163 C 0 0 0 0 0 0 3.8513 0.0196 3.7434 C 0 0 0 0 0 0 3.7751 -1.0022 4.6142 N 0 0 0 0 0 0 2.6721 -1.2112 5.5378 C 0 0 0 0 0 0 2.6154 -2.6213 6.1102 C 0 0 0 0 0 0 1.7511 -2.9224 7.1815 C 0 0 0 0 0 0 1.6616 -4.1509 7.7229 N 0 0 0 0 0 0 2.4383 -5.1168 7.1794 C 0 0 0 0 0 0 3.3107 -4.7971 6.0858 C 0 0 0 0 0 0 3.4071 -3.5578 5.5496 N 0 0 0 0 0 0 4.0596 -5.8891 5.6054 C 0 0 0 0 0 0 3.9910 -7.1305 6.0876 N 0 0 0 0 0 0 3.1453 -7.2755 7.1049 C 0 0 0 0 0 0 2.3726 -6.3627 7.6813 N 0 0 0 0 0 0 3.0580 -8.4986 7.6111 N 0 0 0 0 0 0 4.9096 -5.7220 4.5819 N 0 0 0 0 0 0 3.9165 3.3761 0.5857 S 0 0 0 0 0 0 5.0915 3.1861 -0.2816 O 0 0 0 0 0 0 3.7186 4.6651 1.2687 O 0 0 0 0 0 0 2.5258 3.0557 -0.3588 N 0 0 2 0 0 0 1.2248 3.0743 0.2961 C 0 0 1 0 0 0 1.2637 3.6769 1.2033 H 0 0 0 0 0 0 0.1365 3.6296 -0.6506 C 0 0 0 0 0 0 0.2991 5.1389 -0.9467 C 0 0 0 0 0 0 -0.8670 5.7593 -1.7197 C 0 0 0 0 0 0 -1.5229 5.0322 -2.4985 O 0 0 0 0 0 0 0.9388 1.6169 0.6839 C 0 0 0 0 0 0 1.6411 0.7615 0.0852 O 0 0 0 0 0 0 4.9946 -1.1168 2.2882 H 0 0 0 0 0 0 5.0365 0.7111 0.6029 H 0 0 0 0 0 0 2.7766 3.2361 3.2421 H 0 0 0 0 0 0 2.6989 1.4338 4.9352 H 0 0 0 0 0 0 4.1512 -1.8872 4.3016 H 0 0 0 0 0 0 2.7526 -0.4984 6.3590 H 0 0 0 0 0 0 1.7306 -1.0069 5.0233 H 0 0 0 0 0 0 1.1176 -2.1614 7.6131 H 0 0 0 0 0 0 2.3935 -8.6947 8.3411 H 0 0 0 0 0 0 3.5674 -9.2584 7.1922 H 0 0 0 0 0 0 5.1677 -6.5320 4.0444 H 0 0 0 0 0 0 4.7999 -4.8528 4.0763 H 0 0 0 0 0 0 2.5333 2.0420 -0.5762 H 0 0 0 0 0 0 0.1292 3.0694 -1.5862 H 0 0 0 0 0 0 -0.8436 3.4643 -0.2005 H 0 0 0 0 0 0 0.4077 5.6853 -0.0106 H 0 0 0 0 0 0 1.2117 5.3100 -1.5156 H 0 0 0 0 0 0 -1.0802 6.9788 -1.5349 O 0 5 0 0 0 0 0.1835 1.3884 1.6505 O 0 5 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 21 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 M CHG 2 50 -1 51 -1 M END > ZINC04628106 > 25_S_24_31_27_26 > -95.6545 > 9.20545e-05 > 1 > 24_S_21_25_45 > 25_S_24_31_27_26 $$$$ ZINC04628182 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -5.2413 -0.8821 -0.4156 C 0 0 0 0 0 0 -3.9614 -0.2820 -0.3379 O 0 0 0 0 0 0 -3.0104 -1.2300 -0.7450 N 0 0 0 0 0 0 -1.8107 -0.7872 -0.8422 C 0 0 0 0 0 0 -0.7163 -1.7684 -1.1770 C 0 0 0 0 0 0 -0.9133 -3.1311 -1.0705 C 0 0 0 0 0 0 0.5065 -4.0574 -1.4883 S 0 0 0 0 0 0 1.3374 -2.5490 -1.8107 C 0 0 0 0 0 0 0.5808 -1.4751 -1.6305 N 0 0 0 0 0 0 2.6531 -2.4921 -2.1964 N 0 0 0 0 0 0 -1.3690 0.6822 -0.6390 C 0 0 0 0 0 0 -2.0652 1.6588 -0.9235 O 0 0 0 0 0 0 -0.1267 0.8229 -0.1629 N 0 0 0 0 0 0 0.6486 2.0514 -0.1877 C 0 0 2 0 0 0 0.1617 2.9216 0.2526 H 0 0 0 0 0 0 1.2620 2.3167 -1.5740 C 0 0 2 0 0 0 0.9718 1.5834 -2.3299 H 0 0 0 0 0 0 2.5637 2.0273 -0.9956 N 0 0 0 0 0 0 2.0870 1.7887 0.2666 C 0 0 0 0 0 0 2.6446 1.5328 1.3128 O 0 0 0 0 0 0 3.8279 2.1638 -1.5383 C 0 0 0 0 0 0 4.1235 3.3875 -2.0352 C 0 0 0 0 0 0 3.0934 4.5176 -1.9367 C 0 0 0 0 0 0 1.3754 3.9992 -2.3268 S 0 0 0 0 0 0 5.4660 3.7721 -2.6573 C 0 0 0 0 0 0 6.5213 4.1309 -1.6926 N 0 0 0 0 0 0 6.1748 4.4082 -0.3753 C 0 0 0 0 0 0 6.6844 3.5263 0.4907 C 0 0 0 0 0 0 7.4734 2.6581 -0.2635 C 0 0 0 0 0 0 7.7487 1.0712 0.9533 H 0 0 0 0 0 0 7.4700 3.0970 -1.5326 N 0 0 0 0 0 0 8.2375 2.6494 -2.7097 C 0 0 0 0 0 0 9.7411 2.5591 -2.4073 C 0 0 0 0 0 0 10.0540 1.2811 -1.8753 O 0 0 0 0 0 0 4.6511 0.8303 -1.5292 C 0 0 0 0 0 0 4.0104 -0.2279 -1.3617 O 0 0 0 0 0 0 -5.9987 -0.1622 -0.1050 H 0 0 0 0 0 0 -5.4735 -1.1904 -1.4364 H 0 0 0 0 0 0 -5.3155 -1.7505 0.2407 H 0 0 0 0 0 0 -1.8145 -3.6398 -0.7632 H 0 0 0 0 0 0 3.2304 -3.2878 -1.9885 H 0 0 0 0 0 0 3.1372 -1.6068 -1.9578 H 0 0 0 0 0 0 0.4267 -0.0199 -0.0602 H 0 0 0 0 0 0 3.1195 4.9182 -0.9232 H 0 0 0 0 0 0 3.3510 5.3376 -2.6065 H 0 0 0 0 0 0 5.7676 2.9373 -3.2906 H 0 0 0 0 0 0 5.3206 4.6053 -3.3447 H 0 0 0 0 0 0 5.5129 5.2392 -0.1759 H 0 0 0 0 0 0 6.5484 3.4676 1.5608 H 0 0 0 0 0 0 7.8515 1.6942 -3.0681 H 0 0 0 0 0 0 8.0835 3.3695 -3.5133 H 0 0 0 0 0 0 10.3049 2.7047 -3.3300 H 0 0 0 0 0 0 10.0594 3.3400 -1.7141 H 0 0 0 0 0 0 10.9667 1.0858 -2.0552 H 0 0 0 0 0 0 8.1506 1.5980 0.1953 N 0 3 0 0 0 0 8.6732 1.0889 -0.5215 H 0 0 0 0 0 0 5.8858 0.9330 -1.6843 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 31 1 0 0 0 29 55 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 34 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 34 54 1 0 0 0 35 36 2 0 0 0 35 57 1 0 0 0 55 56 1 0 0 0 M CHG 2 55 1 57 -1 M END > ZINC04628182 > 14_S_13_16_19_15 > 16_R_24_18_14_17 > -26.0455 > 5.21922e-05 > 1 > 14_S_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC04628252 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -6.1951 1.9949 10.7206 C 0 0 0 0 0 0 -6.3070 2.2787 9.3376 O 0 0 0 0 0 0 -5.0668 2.7589 8.8890 N 0 0 0 0 0 0 -5.0099 2.9761 7.6287 C 0 0 0 0 0 0 -3.7659 3.5722 7.0435 C 0 0 0 0 0 0 -2.9261 4.3616 7.8010 C 0 0 0 0 0 0 -1.5789 4.9815 6.8842 S 0 0 0 0 0 0 -2.1925 4.1171 5.4885 C 0 0 0 0 0 0 -3.2893 3.4093 5.7311 N 0 0 0 0 0 0 -1.5798 4.1836 4.2595 N 0 0 0 0 0 0 -6.1246 2.6915 6.6123 C 0 0 0 0 0 0 -6.7522 1.6318 6.5672 O 0 0 0 0 0 0 -6.3091 3.6754 5.7209 N 0 0 0 0 0 0 -7.0651 3.5417 4.4827 C 0 0 2 0 0 0 -8.1401 3.4079 4.6032 H 0 0 0 0 0 0 -6.4188 2.5422 3.5099 C 0 0 2 0 0 0 -5.4772 2.1269 3.8768 H 0 0 0 0 0 0 -6.1915 3.6560 2.6012 N 0 0 0 0 0 0 -6.6338 4.6145 3.4741 C 0 0 0 0 0 0 -6.6450 5.8251 3.4335 O 0 0 0 0 0 0 -5.5942 3.6102 1.3546 C 0 0 0 0 0 0 -6.0794 2.6597 0.5179 C 0 0 0 0 0 0 -7.3889 1.9583 0.8798 C 0 0 0 0 0 0 -7.3443 1.2464 2.5688 S 0 0 0 0 0 0 -5.2757 2.0484 -0.6379 C 0 0 0 0 0 0 -3.9773 1.5755 -0.0919 N 0 3 0 0 0 0 -2.8151 2.0914 -0.5504 C 0 0 0 0 0 0 -1.6253 2.0088 0.1296 C 0 0 0 0 0 0 -1.6382 1.4098 1.3615 N 0 0 0 0 0 0 -2.8048 0.7440 1.8388 C 0 0 0 0 0 0 -3.9670 0.8076 1.0264 C 0 0 0 0 0 0 -2.5497 0.2108 3.0787 C 0 0 0 0 0 0 -1.2389 0.6224 3.4113 C 0 0 0 0 0 0 -0.6913 1.3487 2.3865 C 0 0 0 0 0 0 0.6043 2.0323 2.2762 C 0 0 0 0 0 0 1.3581 1.8517 1.3275 O 0 0 0 0 0 0 0.8781 2.9005 3.2394 N 0 0 0 0 0 0 -4.2169 4.3436 1.3076 C 0 0 0 0 0 0 -3.8487 4.7305 0.1809 O 0 0 0 0 0 0 -7.1482 1.6181 11.0922 H 0 0 0 0 0 0 -5.4388 1.2314 10.9098 H 0 0 0 0 0 0 -5.9436 2.8894 11.2927 H 0 0 0 0 0 0 -3.0389 4.6278 8.8418 H 0 0 0 0 0 0 -2.3059 4.0843 3.5185 H 0 0 0 0 0 0 -1.1684 5.0926 4.1056 H 0 0 0 0 0 0 -5.7262 4.4986 5.7757 H 0 0 0 0 0 0 -8.1876 2.7006 0.8435 H 0 0 0 0 0 0 -7.6530 1.1848 0.1590 H 0 0 0 0 0 0 -5.0961 2.8067 -1.4019 H 0 0 0 0 0 0 -5.7730 1.1961 -1.1010 H 0 0 0 0 0 0 -2.9043 2.7601 -1.4047 H 0 0 0 0 0 0 -0.7231 2.5315 -0.1751 H 0 0 0 0 0 0 -4.9287 0.4234 1.3462 H 0 0 0 0 0 0 -3.2342 -0.3357 3.7136 H 0 0 0 0 0 0 -0.7546 0.4129 4.3550 H 0 0 0 0 0 0 0.1094 3.1962 3.8446 H 0 0 0 0 0 0 1.7335 3.4278 3.1857 H 0 0 0 0 0 0 -3.5173 4.2318 2.3417 O 0 5 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 19 1 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 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 35 1 0 0 0 35 36 2 0 0 0 35 37 1 0 0 0 37 56 1 0 0 0 37 57 1 0 0 0 38 39 2 0 0 0 38 58 1 0 0 0 M CHG 2 26 1 58 -1 M END > ZINC04628252 > 14_S_13_16_19_15 > 16_R_24_18_14_17 > -45.1705 > 7.71974e-05 > 1 > 14_S_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC04628266 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 8.8902 -6.1048 -7.7229 C 0 0 0 0 0 0 8.8501 -7.1918 -8.6074 C 0 0 0 0 0 0 8.7891 -8.4820 -8.0629 C 0 0 0 0 0 0 8.7662 -8.7220 -6.7396 N 0 0 0 0 0 0 8.7807 -7.6873 -5.8621 C 0 0 0 0 0 0 8.8653 -6.3573 -6.3427 C 0 0 0 0 0 0 8.7768 -7.9626 -4.4571 N 0 0 0 0 0 0 9.2250 -9.2725 -3.9785 C 0 0 0 0 0 0 9.0805 -9.2320 -2.4626 C 0 0 0 0 0 0 8.6292 -7.8242 -2.2071 C 0 0 0 0 0 0 8.5293 -7.3062 -0.9615 C 0 0 0 0 0 0 8.2660 -5.9340 -0.5455 C 0 0 0 0 0 0 7.7587 -5.6370 0.6817 C 0 0 0 0 0 0 7.5218 -4.2989 0.9149 N 0 0 0 0 0 0 7.2897 -3.3009 -0.1036 C 0 0 2 0 0 0 6.3036 -3.4059 -0.5595 H 0 0 0 0 0 0 8.4411 -3.5449 -1.0816 C 0 0 0 0 0 0 8.6259 -4.9279 -1.4364 O 0 0 0 0 0 0 7.3524 -2.2427 1.0109 C 0 0 2 0 0 0 8.1334 -1.4977 0.8586 H 0 0 0 0 0 0 7.7246 -3.4044 1.9351 C 0 0 0 0 0 0 8.1012 -3.5031 3.0828 O 0 0 0 0 0 0 6.0435 -1.6990 1.3470 N 0 0 0 0 0 0 5.4329 -0.7060 0.6917 C 0 0 0 0 0 0 5.9550 -0.1054 -0.2501 O 0 0 0 0 0 0 4.0220 -0.4330 1.2082 C 0 0 0 0 0 0 3.5049 -1.1492 2.1401 N 0 0 0 0 0 0 2.1715 -0.7241 2.4564 O 0 0 0 0 0 0 3.3246 0.6825 0.5018 C 0 0 0 0 0 0 2.2322 0.4353 -0.3009 C 0 0 0 0 0 0 1.5887 1.8880 -1.0128 S 0 0 0 0 0 0 2.8344 2.7915 -0.1690 C 0 0 0 0 0 0 3.6433 2.0491 0.5757 N 0 0 0 0 0 0 2.9519 4.1581 -0.2827 N 0 0 0 0 0 0 7.1982 -6.5881 1.8137 C 0 0 0 0 0 0 6.2163 -6.1500 2.4568 O 0 0 0 0 0 0 8.3207 -7.1595 -3.4656 C 0 0 0 0 0 0 7.6812 -6.1211 -3.6436 O 0 0 0 0 0 0 8.9434 -5.0920 -8.0940 H 0 0 0 0 0 0 8.8675 -7.0429 -9.6764 H 0 0 0 0 0 0 8.7628 -9.3479 -8.7077 H 0 0 0 0 0 0 8.9062 -5.5202 -5.6605 H 0 0 0 0 0 0 8.6146 -10.0678 -4.4084 H 0 0 0 0 0 0 10.2608 -9.4390 -4.2759 H 0 0 0 0 0 0 10.0208 -9.4390 -1.9504 H 0 0 0 0 0 0 8.3238 -9.9331 -2.1078 H 0 0 0 0 0 0 8.7952 -7.9886 -0.1686 H 0 0 0 0 0 0 8.2823 -2.9769 -1.9979 H 0 0 0 0 0 0 9.3827 -3.1870 -0.6632 H 0 0 0 0 0 0 5.5286 -2.1698 2.0822 H 0 0 0 0 0 0 1.9377 -1.3113 3.1634 H 0 0 0 0 0 0 1.7757 -0.5223 -0.4961 H 0 0 0 0 0 0 2.5288 4.5991 -1.0834 H 0 0 0 0 0 0 3.8297 4.5505 0.0210 H 0 0 0 0 0 0 7.7439 -7.7055 1.9436 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 2 3 2 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 42 1 0 0 0 7 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 36 2 0 0 0 35 55 1 0 0 0 37 38 2 0 0 0 M CHG 1 55 -1 M END > ZINC04628266 > 15_S_14_17_19_16 > 19_R_23_21_15_20 > 25.6352 > 5.89849e-05 > 1 > 15_S_14_17_19_16 > 19_R_23_21_15_20 $$$$ ZINC04628267 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 12.7674 -7.5176 -4.9693 C 0 0 0 0 0 0 11.6843 -6.7556 -5.7518 C 0 0 0 0 0 0 12.2116 -6.3262 -7.1285 C 0 0 0 0 0 0 10.3713 -7.5582 -5.8976 C 0 0 0 0 0 0 9.7897 -7.9517 -4.6130 N 0 0 0 0 0 0 9.8945 -9.3371 -4.1711 C 0 0 0 0 0 0 9.2949 -9.3322 -2.7688 C 0 0 0 0 0 0 8.7428 -7.9384 -2.6267 C 0 0 0 0 0 0 8.0227 -7.5519 -1.5488 C 0 0 0 0 0 0 7.3275 -6.2977 -1.2873 C 0 0 0 0 0 0 6.9820 -5.9209 -0.0256 C 0 0 0 0 0 0 6.2059 -4.7839 0.0671 N 0 0 0 0 0 0 5.3353 -4.2721 -0.9671 C 0 0 2 0 0 0 4.4252 -4.8661 -1.0660 H 0 0 0 0 0 0 6.2282 -4.3149 -2.2085 C 0 0 0 0 0 0 6.8799 -5.5831 -2.3926 O 0 0 0 0 0 0 5.1626 -3.0084 -0.1079 C 0 0 2 0 0 0 5.4773 -2.0949 -0.6126 H 0 0 0 0 0 0 6.2034 -3.6371 0.8209 C 0 0 0 0 0 0 6.8211 -3.2641 1.7947 O 0 0 0 0 0 0 3.8588 -2.9335 0.5381 N 0 0 0 0 0 0 2.7322 -2.5137 -0.0475 C 0 0 0 0 0 0 2.6956 -2.0981 -1.2077 O 0 0 0 0 0 0 1.5085 -2.6456 0.8564 C 0 0 0 0 0 0 1.5986 -3.1704 2.0249 N 0 0 0 0 0 0 0.3275 -3.2032 2.6899 O 0 0 0 0 0 0 0.2411 -2.1602 0.2333 C 0 0 0 0 0 0 -0.7711 -3.0396 -0.0843 C 0 0 0 0 0 0 -2.1456 -2.2417 -0.7953 S 0 0 0 0 0 0 -1.2893 -0.7203 -0.6170 C 0 0 0 0 0 0 -0.0866 -0.8273 -0.0673 N 0 0 0 0 0 0 -1.8327 0.4778 -1.0214 N 0 0 0 0 0 0 7.1879 -6.6670 1.3536 C 0 0 0 0 0 0 6.2885 -6.4909 2.2079 O 0 0 0 0 0 0 9.1391 -7.1274 -3.7699 C 0 0 0 0 0 0 8.9942 -5.9242 -3.9855 O 0 0 0 0 0 0 13.0052 -8.4710 -5.4414 H 0 0 0 0 0 0 13.6878 -6.9367 -4.9064 H 0 0 0 0 0 0 12.4504 -7.7193 -3.9455 H 0 0 0 0 0 0 11.4602 -5.8432 -5.1953 H 0 0 0 0 0 0 11.4674 -5.7375 -7.6660 H 0 0 0 0 0 0 13.1060 -5.7099 -7.0324 H 0 0 0 0 0 0 12.4646 -7.1888 -7.7456 H 0 0 0 0 0 0 10.5424 -8.4488 -6.5029 H 0 0 0 0 0 0 9.6333 -6.9629 -6.4387 H 0 0 0 0 0 0 9.3228 -9.9813 -4.8400 H 0 0 0 0 0 0 10.9304 -9.6765 -4.1642 H 0 0 0 0 0 0 10.0560 -9.4995 -2.0053 H 0 0 0 0 0 0 8.5093 -10.0791 -2.6502 H 0 0 0 0 0 0 7.8786 -8.3223 -0.8060 H 0 0 0 0 0 0 5.6451 -4.0947 -3.1023 H 0 0 0 0 0 0 7.0043 -3.5499 -2.1562 H 0 0 0 0 0 0 3.7949 -3.3019 1.4800 H 0 0 0 0 0 0 0.5535 -3.5717 3.5340 H 0 0 0 0 0 0 -0.7756 -4.1064 0.0750 H 0 0 0 0 0 0 -2.5782 0.4486 -1.6982 H 0 0 0 0 0 0 -1.1843 1.2441 -1.1172 H 0 0 0 0 0 0 8.1755 -7.4279 1.4485 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 4 45 1 0 0 0 5 35 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 46 1 0 0 0 6 47 1 0 0 0 7 8 1 0 0 0 7 48 1 0 0 0 7 49 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 50 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 22 23 2 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 26 54 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 34 2 0 0 0 33 58 1 0 0 0 35 36 2 0 0 0 M CHG 1 58 -1 M END > ZINC04628267 > 13_S_12_15_17_14 > 17_R_21_19_13_18 > 46.2831 > 7.6185e-05 > 1 > 13_S_12_15_17_14 > 17_R_21_19_13_18 $$$$ ZINC04628269 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -1.0457 3.0536 -1.0891 C 0 0 0 0 0 0 -0.0698 1.9314 -1.1510 C 0 0 0 0 0 0 -0.1813 0.5879 -0.9415 C 0 0 0 0 0 0 1.1380 0.0983 -1.1725 C 0 0 0 0 0 0 1.9729 1.0822 -1.4851 N 0 0 0 0 0 0 1.2080 2.2537 -1.4763 O 0 0 0 0 0 0 1.5671 -1.2604 -1.0757 N 0 0 0 0 0 0 2.9808 -1.5875 -1.2706 C 0 0 0 0 0 0 3.0710 -3.1030 -1.1524 C 0 0 0 0 0 0 1.6839 -3.4886 -0.7292 C 0 0 0 0 0 0 1.3625 -4.7471 -0.3517 C 0 0 0 0 0 0 0.1243 -5.2554 0.2252 C 0 0 0 0 0 0 -0.2394 -6.5616 0.1137 C 0 0 0 0 0 0 -1.4565 -6.8858 0.6745 N 0 0 0 0 0 0 -2.5438 -5.9627 0.9041 C 0 0 2 0 0 0 -3.0386 -5.6768 -0.0258 H 0 0 0 0 0 0 -1.8500 -4.7944 1.6083 C 0 0 0 0 0 0 -0.6389 -4.3573 0.9641 O 0 0 0 0 0 0 -3.2555 -7.0923 1.6679 C 0 0 2 0 0 0 -3.4823 -6.8399 2.7038 H 0 0 0 0 0 0 -1.9685 -7.8922 1.4537 C 0 0 0 0 0 0 -1.5407 -8.9545 1.8503 O 0 0 0 0 0 0 -4.3654 -7.6680 0.9203 N 0 0 0 0 0 0 -5.6011 -7.1599 0.8665 C 0 0 0 0 0 0 -5.9413 -6.1590 1.5012 O 0 0 0 0 0 0 -6.5164 -7.9242 -0.0875 C 0 0 0 0 0 0 -6.0771 -8.9100 -0.7833 N 0 0 0 0 0 0 -7.1029 -9.4688 -1.6164 O 0 0 0 0 0 0 -7.9077 -7.3857 -0.1525 C 0 0 0 0 0 0 -8.3783 -6.7838 -1.2992 C 0 0 0 0 0 0 -10.0244 -6.2404 -1.1367 S 0 0 0 0 0 0 -10.0175 -6.8743 0.4998 C 0 0 0 0 0 0 -8.8750 -7.4409 0.8653 N 0 0 0 0 0 0 -11.1145 -6.7813 1.3258 N 0 0 0 0 0 0 0.4022 -7.7311 -0.7353 C 0 0 0 0 0 0 -0.4051 -8.5514 -1.2301 O 0 0 0 0 0 0 0.7926 -2.3397 -0.8173 C 0 0 0 0 0 0 -0.4379 -2.3211 -0.7625 O 0 0 0 0 0 0 -0.7447 3.7828 -0.3373 H 0 0 0 0 0 0 -1.1066 3.5623 -2.0510 H 0 0 0 0 0 0 -2.0407 2.6906 -0.8326 H 0 0 0 0 0 0 -1.0687 0.0363 -0.6689 H 0 0 0 0 0 0 3.3272 -1.2435 -2.2462 H 0 0 0 0 0 0 3.5798 -1.0964 -0.5026 H 0 0 0 0 0 0 3.8102 -3.4202 -0.4158 H 0 0 0 0 0 0 3.3048 -3.5706 -2.1099 H 0 0 0 0 0 0 2.1817 -5.4496 -0.3805 H 0 0 0 0 0 0 -1.5953 -5.0612 2.6347 H 0 0 0 0 0 0 -2.5258 -3.9422 1.6765 H 0 0 0 0 0 0 -4.1549 -8.4674 0.3338 H 0 0 0 0 0 0 -6.6492 -10.1884 -2.0356 H 0 0 0 0 0 0 -7.8420 -6.6461 -2.2249 H 0 0 0 0 0 0 -11.8074 -6.0834 1.1079 H 0 0 0 0 0 0 -10.9411 -6.9358 2.3070 H 0 0 0 0 0 0 1.6435 -7.7147 -0.8840 O 0 5 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 42 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 53 1 0 0 0 34 54 1 0 0 0 35 36 2 0 0 0 35 55 1 0 0 0 37 38 2 0 0 0 M CHG 1 55 -1 M END > ZINC04628269 > 15_S_14_17_19_16 > 19_R_23_21_15_20 > 42.1371 > 7.00323e-05 > 1 > 15_S_14_17_19_16 > 19_R_23_21_15_20 $$$$ ZINC04628270 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.1866 -5.5486 -0.8498 C 0 0 0 0 0 0 -3.7866 -5.7529 -0.9962 O 0 0 0 0 0 0 -2.9851 -4.6367 -0.9531 C 0 0 0 0 0 0 -1.5729 -4.6196 -1.0859 C 0 0 0 0 0 0 -1.2832 -3.2913 -0.9719 C 0 0 0 0 0 0 -2.4020 -2.5462 -0.7860 O 0 0 0 0 0 0 -3.4945 -3.4242 -0.7717 N 0 0 0 0 0 0 0.0176 -2.7075 -1.0346 C 0 0 0 0 0 0 0.3418 -1.4023 -0.9628 C 0 0 0 0 0 0 1.7029 -0.8608 -1.0220 C 0 0 0 0 0 0 1.9143 0.4843 -0.9691 C 0 0 0 0 0 0 3.2185 0.9633 -0.9172 N 0 0 0 0 0 0 4.4083 0.3772 -0.3338 C 0 0 2 0 0 0 4.3532 0.2815 0.7519 H 0 0 0 0 0 0 5.1904 1.6058 -0.8060 C 0 0 2 0 0 0 5.4885 2.2663 0.0093 H 0 0 0 0 0 0 3.8941 2.0023 -1.5202 C 0 0 0 0 0 0 3.5854 2.8282 -2.3530 O 0 0 0 0 0 0 6.2487 1.2443 -1.7399 N 0 0 0 0 0 0 7.2164 2.0698 -2.1511 C 0 0 0 0 0 0 7.4206 3.1753 -1.6464 O 0 0 0 0 0 0 8.0206 1.5051 -3.3194 C 0 0 0 0 0 0 7.7874 0.3314 -3.7853 N 0 0 0 0 0 0 8.6331 0.0410 -4.9073 O 0 0 0 0 0 0 9.0736 2.4331 -3.8314 C 0 0 0 0 0 0 8.7448 3.5823 -4.5177 C 0 0 0 0 0 0 10.1496 4.4780 -5.0227 S 0 0 0 0 0 0 11.1448 3.2356 -4.2843 C 0 0 0 0 0 0 10.4630 2.2495 -3.7162 N 0 0 0 0 0 0 12.5200 3.2981 -4.2946 N 0 0 0 0 0 0 4.5850 -1.2421 -1.1599 S 0 0 0 0 0 0 2.8712 -1.8662 -1.0375 C 0 0 0 0 0 0 0.8683 1.6458 -0.7670 C 0 0 0 0 0 0 1.2041 2.5305 0.0532 O 0 0 0 0 0 0 -5.7017 -6.5071 -0.9059 H 0 0 0 0 0 0 -5.4238 -5.0991 0.1158 H 0 0 0 0 0 0 -5.5804 -4.9119 -1.6436 H 0 0 0 0 0 0 -0.8953 -5.4422 -1.2403 H 0 0 0 0 0 0 0.8073 -3.4304 -1.1506 H 0 0 0 0 0 0 -0.4891 -0.7216 -0.8467 H 0 0 0 0 0 0 6.1358 0.3691 -2.2353 H 0 0 0 0 0 0 8.3931 -0.8504 -5.1182 H 0 0 0 0 0 0 7.7548 3.9520 -4.7383 H 0 0 0 0 0 0 12.9500 4.1936 -4.4623 H 0 0 0 0 0 0 13.0000 2.6900 -3.6499 H 0 0 0 0 0 0 2.7332 -2.5607 -1.8655 H 0 0 0 0 0 0 2.8095 -2.4467 -0.1170 H 0 0 0 0 0 0 -0.2058 1.5601 -1.3981 O 0 5 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 32 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 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 24 42 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 31 32 1 0 0 0 32 46 1 0 0 0 32 47 1 0 0 0 33 34 2 0 0 0 33 48 1 0 0 0 M CHG 1 48 -1 M END > ZINC04628270 > 13_S_31_12_15_14 > 15_S_19_13_17_16 > -2.55509 > 0.000100433 > 1 > 13_S_31_12_15_14 > 15_S_19_13_17_16 $$$$ ZINC04628288 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.9333 2.1291 -0.8979 C 0 0 0 0 0 0 -4.2289 3.2351 -0.4679 C 0 0 0 0 0 0 -5.0152 4.4009 -0.5230 N 0 0 0 0 0 0 -6.2191 4.1929 -1.0399 C 0 0 0 0 0 0 -6.5451 2.5178 -1.4360 S 0 0 0 0 0 0 -7.1317 5.1945 -1.2826 N 0 0 0 0 0 0 -2.8040 3.1086 0.0011 C 0 0 0 0 0 0 -2.3927 1.9529 0.3838 N 0 0 0 0 0 0 -0.9930 1.9476 0.6959 O 0 0 0 0 0 0 -1.9758 4.4125 -0.0355 C 0 0 0 0 0 0 -1.1468 4.7189 0.8234 O 0 0 0 0 0 0 -2.2755 5.2264 -1.0559 N 0 0 0 0 0 0 -1.8902 6.6280 -1.1603 C 0 0 2 0 0 0 -0.8341 6.8077 -1.3610 H 0 0 0 0 0 0 -2.4623 7.4922 -0.0261 C 0 0 2 0 0 0 -2.9914 6.9370 0.7508 H 0 0 0 0 0 0 -3.3598 8.0985 -0.9952 N 0 0 0 0 0 0 -2.8796 7.3733 -2.0605 C 0 0 0 0 0 0 -3.1802 7.3302 -3.2338 O 0 0 0 0 0 0 -4.3475 9.0533 -0.7918 C 0 0 0 0 0 0 -4.2008 9.9024 0.2588 C 0 0 0 0 0 0 -2.9622 9.9646 1.1584 C 0 0 0 0 0 0 -1.5530 8.9002 0.6867 S 0 0 0 0 0 0 -5.5480 10.8791 0.8774 S 0 0 0 0 0 0 -6.5675 9.5468 1.4423 C 0 0 0 0 0 0 -7.8142 9.3011 1.0028 C 0 0 0 0 0 0 -8.5756 10.1969 0.0464 C 0 0 0 0 0 0 -8.6750 9.4485 -1.2030 N 0 0 0 0 0 0 -8.6712 8.1033 -1.2051 C 0 0 0 0 0 0 -8.4939 7.9706 1.2434 C 0 0 0 0 0 0 -5.6213 8.8209 -1.6677 C 0 0 0 0 0 0 -6.2238 9.8301 -2.0962 O 0 0 0 0 0 0 -4.5809 1.1089 -0.9394 H 0 0 0 0 0 0 -7.6620 4.9861 -2.1152 H 0 0 0 0 0 0 -6.6257 6.0952 -1.4273 H 0 0 0 0 0 0 -0.8825 1.1316 1.1630 H 0 0 0 0 0 0 -3.0226 4.9504 -1.6781 H 0 0 0 0 0 0 -3.2669 9.6756 2.1642 H 0 0 0 0 0 0 -2.6130 10.9954 1.2190 H 0 0 0 0 0 0 -6.0469 8.8038 2.0291 H 0 0 0 0 0 0 -9.5704 10.4085 0.4377 H 0 0 0 0 0 0 -8.0708 11.1466 -0.1300 H 0 0 0 0 0 0 -7.9913 9.7969 -1.8952 H 0 0 0 0 0 0 -8.5713 7.5992 -2.1607 H 0 0 0 0 0 0 -7.8941 7.3252 1.8864 H 0 0 0 0 0 0 -9.4664 8.1215 1.7123 H 0 0 0 0 0 0 -8.6575 7.3596 -0.0807 N 0 3 0 0 0 0 -8.2738 6.4198 -0.2123 H 0 0 0 0 0 0 -6.0816 7.6549 -1.6805 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 29 47 2 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 32 2 0 0 0 31 49 1 0 0 0 47 48 1 0 0 0 M CHG 2 47 1 49 -1 M END > ZINC04628288 > 13_S_12_15_18_14 > 15_R_23_17_13_16 > -52.1135 > 0.000147749 > 1 > 13_S_12_15_18_14 > 15_R_23_17_13_16 $$$$ ZINC04633175 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.2442 4.7219 -0.0374 C 0 0 0 0 0 0 6.5980 5.0931 -0.1259 C 0 0 0 0 0 0 7.2610 5.1593 -1.3781 C 0 0 0 0 0 0 6.5119 4.8415 -2.5412 C 0 0 0 0 0 0 5.1555 4.4695 -2.4494 C 0 0 0 0 0 0 4.5130 4.3924 -1.1977 C 0 0 0 0 0 0 3.0624 4.0037 -1.1103 C 0 0 0 0 0 0 2.2916 4.2390 -2.0421 O 0 0 0 0 0 0 2.7308 3.3467 -0.0005 N 0 0 0 0 0 0 1.4775 2.7126 0.3588 C 0 0 2 0 0 0 0.8584 2.5582 -0.5259 H 0 0 0 0 0 0 0.7169 3.5729 1.4002 C 0 0 0 0 0 0 0.2727 4.9638 0.8883 C 0 0 0 0 0 0 -0.4114 5.8079 1.9636 C 0 0 0 0 0 0 -1.6402 6.0115 1.8426 O 0 0 0 0 0 0 1.9049 1.3348 0.8970 C 0 0 0 0 0 0 3.0485 1.2611 1.4178 O 0 0 0 0 0 0 8.6509 5.5259 -1.4197 N 0 0 0 0 0 0 9.4421 5.6494 -0.1729 C 0 0 0 0 0 0 10.8116 6.0115 -0.6613 C 0 0 0 0 0 0 10.7883 6.1002 -2.0333 C 0 0 0 0 0 0 11.8633 6.4166 -2.7763 N 0 0 0 0 0 0 12.9989 6.6467 -2.0712 C 0 0 0 0 0 0 12.9932 6.5440 -0.6286 C 0 0 0 0 0 0 11.8911 6.2252 0.1018 N 0 0 0 0 0 0 14.2406 6.8084 -0.0291 C 0 0 0 0 0 0 15.3506 7.1372 -0.6890 N 0 0 0 0 0 0 15.2063 7.1936 -2.0110 C 0 0 0 0 0 0 14.1185 6.9723 -2.7384 N 0 0 0 0 0 0 16.2948 7.5161 -2.6966 N 0 0 0 0 0 0 14.3702 6.7428 1.3040 N 0 0 0 0 0 0 9.4154 5.8008 -2.5164 C 0 0 0 0 0 0 9.0980 5.8293 -3.7060 O 0 0 0 0 0 0 4.7617 4.6913 0.9309 H 0 0 0 0 0 0 7.0957 5.3243 0.8026 H 0 0 0 0 0 0 6.9438 4.8620 -3.5290 H 0 0 0 0 0 0 4.5970 4.2318 -3.3439 H 0 0 0 0 0 0 3.4550 2.9658 0.6006 H 0 0 0 0 0 0 -0.1663 3.0245 1.7296 H 0 0 0 0 0 0 1.3342 3.6966 2.2913 H 0 0 0 0 0 0 1.1312 5.5313 0.5338 H 0 0 0 0 0 0 -0.4006 4.8522 0.0393 H 0 0 0 0 0 0 9.0558 6.4423 0.4684 H 0 0 0 0 0 0 9.4645 4.7081 0.3776 H 0 0 0 0 0 0 17.1693 7.6759 -2.2254 H 0 0 0 0 0 0 16.2638 7.5562 -3.7022 H 0 0 0 0 0 0 13.5343 6.6016 1.8546 H 0 0 0 0 0 0 15.2019 7.0773 1.7605 H 0 0 0 0 0 0 0.3075 6.2734 2.8761 O 0 5 0 0 0 0 1.1327 0.3673 0.7279 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 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 2 0 0 0 14 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 18 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 23 29 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 33 2 0 0 0 M CHG 2 49 -1 50 -1 M END > ZINC04633175 > 10_R_9_16_12_11 > -30.3183 > 5.20608e-05 > 1 > 10_R_9_16_12_11 $$$$ ZINC04633607 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.1743 1.8084 -2.0196 C 0 0 0 0 0 0 -3.8739 1.9851 -1.4901 O 0 0 0 0 0 0 -3.4529 0.7598 -0.9531 N 0 0 0 0 0 0 -2.2405 0.7282 -0.5321 C 0 0 0 0 0 0 -1.7769 -0.5412 0.1319 C 0 0 0 0 0 0 -2.6599 -1.3712 0.7929 C 0 0 0 0 0 0 -1.8740 -2.7499 1.5217 S 0 0 0 0 0 0 -0.3519 -2.1628 0.8800 C 0 0 0 0 0 0 -0.4705 -1.0541 0.1616 N 0 0 0 0 0 0 0.8453 -2.7876 1.1185 N 0 0 0 0 0 0 -1.2029 1.8832 -0.6070 C 0 0 0 0 0 0 -1.3026 2.8640 -1.3475 O 0 0 0 0 0 0 -0.1520 1.7293 0.2042 N 0 0 0 0 0 0 1.0672 2.5177 0.2235 C 0 0 2 0 0 0 0.9483 3.5854 0.0389 H 0 0 0 0 0 0 2.1764 1.8557 -0.6078 C 0 0 2 0 0 0 1.8550 0.9487 -1.1248 H 0 0 0 0 0 0 2.8613 1.5630 0.6385 N 0 0 0 0 0 0 1.9131 2.1383 1.4420 C 0 0 0 0 0 0 1.8227 2.2890 2.6419 O 0 0 0 0 0 0 4.0982 0.9717 0.8254 C 0 0 0 0 0 0 5.1413 1.5731 0.1964 C 0 0 0 0 0 0 4.8548 2.8762 -0.5697 C 0 0 0 0 0 0 3.3714 2.7962 -1.6526 S 0 0 0 0 0 0 6.4643 0.9563 0.1741 C 0 0 0 0 0 0 7.6161 1.5636 -0.1754 C 0 0 0 0 0 0 8.9499 0.9356 -0.1823 C 0 0 0 0 0 0 9.1955 -0.3216 0.4225 C 0 0 0 0 0 0 10.4779 -0.9039 0.3812 C 0 0 0 0 0 0 11.5273 -0.2327 -0.2722 C 0 0 0 0 0 0 11.2913 1.0105 -0.8776 C 0 0 0 0 0 0 10.0128 1.5960 -0.8386 C 0 0 0 0 0 0 12.3435 1.6100 -1.4947 O 0 0 0 0 0 0 12.7860 -0.7617 -0.3362 O 0 0 0 0 0 0 3.9906 -0.4021 1.5923 C 0 0 0 0 0 0 2.8682 -0.9625 1.5548 O 0 0 0 0 0 0 -5.1802 1.0602 -2.8138 H 0 0 0 0 0 0 -5.8820 1.5079 -1.2457 H 0 0 0 0 0 0 -5.5225 2.7496 -2.4453 H 0 0 0 0 0 0 -3.7241 -1.2352 0.9058 H 0 0 0 0 0 0 0.8880 -3.3742 1.9330 H 0 0 0 0 0 0 1.6473 -2.1273 1.1443 H 0 0 0 0 0 0 -0.0748 0.8476 0.7036 H 0 0 0 0 0 0 4.7133 3.6728 0.1611 H 0 0 0 0 0 0 5.6887 3.1715 -1.2018 H 0 0 0 0 0 0 6.5140 -0.0842 0.4481 H 0 0 0 0 0 0 7.6000 2.6040 -0.4568 H 0 0 0 0 0 0 8.4077 -0.8508 0.9401 H 0 0 0 0 0 0 10.6348 -1.8604 0.8561 H 0 0 0 0 0 0 9.8514 2.5509 -1.3158 H 0 0 0 0 0 0 13.0650 1.0042 -1.3707 H 0 0 0 0 0 0 12.8366 -1.5994 0.0981 H 0 0 0 0 0 0 5.0252 -0.8420 2.1359 O 0 5 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 34 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 34 52 1 0 0 0 35 36 2 0 0 0 35 53 1 0 0 0 M CHG 1 53 -1 M END > ZINC04633607 > 14_S_13_16_19_15 > 16_R_24_18_14_17 > -17.4625 > 8.32371e-05 > 1 > 14_S_13_16_19_15 > 16_R_24_18_14_17 $$$$ ZINC04633785 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.0037 1.1577 -1.7898 C 0 0 0 0 0 0 1.1502 1.9625 -1.8649 C 0 0 0 0 0 0 2.3740 1.4835 -1.3578 C 0 0 0 0 0 0 2.4491 0.1954 -0.7958 C 0 0 0 0 0 0 1.2928 -0.6064 -0.7181 C 0 0 0 0 0 0 0.0530 -0.1243 -1.2002 C 0 0 0 0 0 0 -1.1901 -0.9679 -1.1232 C 0 0 0 0 0 0 -2.0822 -0.8428 -1.9638 O 0 0 0 0 0 0 -1.2637 -1.7583 -0.0545 N 0 0 0 0 0 0 -2.3946 -2.5184 0.4429 C 0 0 1 0 0 0 -3.3229 -2.1643 -0.0076 H 0 0 0 0 0 0 -2.2067 -4.0289 0.1522 C 0 0 0 0 0 0 -2.1952 -4.3933 -1.3518 C 0 0 0 0 0 0 -2.0317 -5.8912 -1.6137 C 0 0 0 0 0 0 -0.9892 -6.4435 -1.1966 O 0 0 0 0 0 0 -2.4319 -2.1775 1.9443 C 0 0 0 0 0 0 -1.3397 -1.8514 2.4784 O 0 0 0 0 0 0 3.8158 2.4983 -1.4119 S 0 0 0 0 0 0 3.3130 4.0473 -0.6193 C 0 0 0 0 0 0 4.5070 4.9958 -0.4482 C 0 0 0 0 0 0 4.1173 6.3471 0.1827 C 0 0 1 0 0 0 3.3294 6.8277 -0.3993 H 0 0 0 0 0 0 3.6880 6.2219 1.6727 C 0 0 0 0 0 0 4.4796 7.2067 2.4084 N 0 0 0 0 0 0 5.3941 7.7610 1.6136 C 0 0 0 0 0 0 5.2570 7.3299 0.3107 C 0 0 0 0 0 0 6.1435 7.8722 -0.6249 C 0 0 0 0 0 0 7.0985 8.7360 -0.2389 N 0 0 0 0 0 0 7.1302 9.0431 1.0560 C 0 0 0 0 0 0 6.3429 8.6057 2.0301 N 0 0 0 0 0 0 8.1108 9.9068 1.4344 N 0 0 0 0 0 0 6.0959 7.5743 -1.9255 N 0 0 0 0 0 0 -0.9457 1.5203 -2.1763 H 0 0 0 0 0 0 1.0876 2.9413 -2.3135 H 0 0 0 0 0 0 3.3865 -0.1792 -0.4131 H 0 0 0 0 0 0 1.3567 -1.5951 -0.2835 H 0 0 0 0 0 0 -0.6163 -1.6298 0.7180 H 0 0 0 0 0 0 -1.2857 -4.3814 0.6186 H 0 0 0 0 0 0 -3.0115 -4.5810 0.6387 H 0 0 0 0 0 0 -3.1156 -4.0502 -1.8232 H 0 0 0 0 0 0 -1.3764 -3.8853 -1.8581 H 0 0 0 0 0 0 2.5369 4.5186 -1.2224 H 0 0 0 0 0 0 2.8667 3.8076 0.3466 H 0 0 0 0 0 0 5.2747 4.5105 0.1565 H 0 0 0 0 0 0 4.9511 5.1555 -1.4294 H 0 0 0 0 0 0 2.6198 6.4060 1.7977 H 0 0 0 0 0 0 3.9039 5.2290 2.0708 H 0 0 0 0 0 0 4.6437 7.1486 3.4011 H 0 0 0 0 0 0 8.3133 9.9361 2.4189 H 0 0 0 0 0 0 8.8645 10.0293 0.7807 H 0 0 0 0 0 0 6.8522 7.8763 -2.5175 H 0 0 0 0 0 0 5.5289 6.8076 -2.2498 H 0 0 0 0 0 0 -2.9340 -6.4631 -2.2659 O 0 5 0 0 0 0 -3.5399 -2.1682 2.5215 O 0 5 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 18 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 53 1 0 0 0 16 17 2 0 0 0 16 54 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M CHG 2 53 -1 54 -1 M END > ZINC04633785 > 10_S_9_16_12_11 > 21_R_23_26_20_22 > -116.417 > 9.53921e-05 > 1 > 10_S_9_16_12_11 > 21_R_23_26_20_22 $$$$