46936246 -OEChem-05072414263D 75 76 0 1 0 0 0 0 0999 V2000 7.7726 -0.4546 -0.1208 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8280 -0.8978 0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6465 -2.2271 0.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8926 -2.7340 1.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6818 0.6213 0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4752 0.8123 2.8122 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -0.9086 -0.6581 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 -2.9054 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7253 -1.5007 -0.7505 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5792 -0.3605 -0.1292 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8990 0.8057 -1.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1670 -2.4042 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 -1.7212 0.3750 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6595 1.5773 -1.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 -3.9346 1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 -3.6627 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5264 -2.3571 -1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8162 2.2288 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9203 1.7765 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -0.8764 1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 3.1714 -1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 0.2757 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9461 3.8730 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 1.5903 0.4528 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3087 2.7224 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 3.6615 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6912 4.9089 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 0.8803 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7426 0.2683 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 0.8162 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3367 0.1716 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 0.5635 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5105 -1.3203 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8542 -2.4596 -1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8746 -1.0590 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0745 0.0411 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3979 0.3896 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8325 -1.0648 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 0.9143 -2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0023 2.3566 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6318 -3.4957 2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1694 -4.7758 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 -4.3523 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2474 -4.4384 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 -2.9889 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5078 -4.1563 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3320 -2.9045 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8943 -3.1041 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9679 -1.7475 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3206 1.4537 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 2.7901 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5989 2.1283 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8955 1.2932 -0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0732 2.6493 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7987 -0.4535 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5859 -1.5073 2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 2.6040 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2518 3.9358 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6320 -1.5641 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8879 -2.6348 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 2.0036 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 3.3174 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8569 2.3311 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8301 4.2430 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4499 4.4374 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 5.4813 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 5.6248 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8628 -0.8190 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 0.6800 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 0.4339 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1298 1.3253 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8813 1.3714 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4849 -2.1364 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3823 -3.2402 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9477 -2.9064 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 10 1 0 0 0 0 2 59 1 0 0 0 0 3 13 1 0 0 0 0 3 60 1 0 0 0 0 4 12 2 0 0 0 0 5 22 1 0 0 0 0 5 24 1 0 0 0 0 6 22 2 0 0 0 0 7 31 1 0 0 0 0 7 33 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 0 0 0 0 13 20 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 1 0 0 0 0 30 71 1 0 0 0 0 31 32 2 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 M END > 46936246 > 0.8 > 1 61 6 33 35 68 37 51 46 14 22 42 13 30 56 18 25 43 38 20 58 60 69 77 78 52 40 10 63 54 26 36 62 53 67 48 44 79 5 65 12 55 4 17 50 73 72 64 24 19 21 49 31 23 45 57 27 41 28 70 74 7 59 32 11 8 15 75 29 3 9 34 47 66 76 39 16 71 2 > 32 1 -0.08 10 0.28 12 0.45 13 0.28 2 -0.68 20 0.06 21 0.14 22 0.66 23 -0.28 24 0.42 25 0.14 26 -0.29 27 0.14 28 -0.28 29 0.14 3 -0.68 30 -0.1 31 0.18 32 -0.11 33 0.2 34 0.18 4 -0.57 5 -0.43 59 0.4 6 -0.57 60 0.4 64 0.15 7 -0.57 71 0.15 72 0.15 8 0.06 9 0.06 > 4.4 > 10 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 8 15 16 hydrophobe 5 1 7 31 32 33 rings > 34 > 5 > 0 > 2 > 0 > 0 > 1 > 4 > 02CC30B600000001 > 71.0436 > 50.751 > 10190206 1 18336550404847976716 10429389 16 18271250400610572950 10462674 296 17695615643765294726 10483366 6 18338515231620098375 10670039 82 18187635921436279815 10864689 126 18338785707381600317 11434127 23 18198332962531131468 11578080 2 17628063809021459440 11756154 5 18408317804745781380 11828532 37 18044098088914263511 12128747 34 18341613651746754550 12645989 146 18268989971975897239 12788726 201 18333723611886830890 13402501 40 18412542111276458925 13761468 95 18043239146445746637 13947920 75 18187076240111362864 14117953 113 18261384521693339741 14251740 79 18413389808728986241 14251757 5 18261388970561389744 14279260 333 17822283570677126458 14674994 50 17703502298514807446 14930077 153 17676216796585490620 14931854 50 18263626412869409813 15183329 4 18041268942105265002 15274700 256 18336258025809021496 15297060 5 18341891836646679913 15328829 1 17241868940506482832 15419009 47 18272929414831860671 15927050 60 17980483356232727356 17627616 140 18044368323286060995 19311894 1 18411417349958000969 19315092 285 15408614896306651629 19958102 18 18340491067317072622 20775438 99 16901548410467487367 23559900 14 18200870811666711032 244849 19 17560213879070019552 395649 100 18335143082115629622 437795 70 18410007754101686438 563151 40 17982742874129712793 59755656 215 18336542724913409350 6376802 137 17846499227193724632 9896288 288 18126292935183919105 > 669.23 15.64 5.5 1.64 26.18 2.07 0.34 -6.07 -5.77 -5.61 0.25 -0.18 -0.52 1.89 > 1342.594 > 397.9 > 2 5 10 $$$$