43408258 -OEChem-05062413133D 38 39 0 0 0 0 0 0 0999 V2000 0.6614 -2.2387 0.2024 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9972 1.5160 -0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2828 1.8579 0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 -1.8955 0.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 2.3284 -0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 -0.0093 0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 -2.1716 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7815 0.0711 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5438 -0.5337 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -3.4275 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 -0.8778 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1773 0.1722 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7736 -3.8478 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 -0.6842 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9575 1.4984 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5178 -0.1365 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2054 1.0967 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1247 -1.4778 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2361 2.0712 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5877 3.2545 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 3.4340 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 -3.2963 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 -4.2514 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8964 -0.6379 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7563 1.0048 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -4.0174 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -4.7753 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4567 -3.0785 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2734 1.2602 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 -2.1032 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8380 -1.9747 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2181 -1.4217 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 3.1484 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 3.6623 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 3.7735 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5063 3.0126 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5623 2.9031 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3596 4.4923 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 20 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 43408258 > 0.8 > 1 53 20 71 61 66 59 32 39 40 60 67 19 33 18 41 42 62 69 68 13 28 34 16 72 24 73 25 21 26 45 37 64 7 31 63 46 55 14 49 36 8 43 54 70 57 10 2 15 12 11 48 22 30 4 23 6 52 29 9 44 50 17 38 58 56 5 35 65 51 3 47 27 > 23 1 -0.08 10 0.18 11 -0.15 12 0.05 14 0.71 15 0.81 16 -0.18 17 -0.15 18 0.18 19 -0.01 2 -0.28 20 0.28 24 0.15 25 0.37 29 0.15 3 -0.43 33 0.15 4 -0.57 5 -0.57 6 -0.49 7 -0.14 8 -0.09 9 0.1 > 7 > 7 1 13 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 9 11 rings 5 2 12 16 17 19 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 02965B8200000001 > 29.6746 > 35.522 > 10411042 1 17978228262728310890 10595046 47 18342172298232167157 1100329 8 17836087771133231929 11405975 8 18339362951391552923 12107183 9 17981612555170507913 12293681 160 17773608311264634328 12403259 226 18335698278919793485 12788726 201 17396144538977168730 12916754 54 18411420575599902603 12930653 34 18192153917308950506 13009979 54 17773324426161923706 13533116 47 18341606023968706007 13590594 115 17978240356986665992 13757389 114 17614858726613058180 138480 1 18266176132772758280 13955234 65 18410295800431231442 14341114 176 18339928091683420875 14790565 3 18265053724959891508 15081414 286 18268149756350571954 15196674 1 18409728474201599025 15442244 35 18267303136417624305 15664445 248 18055928597705705670 15927050 60 18195527220016961662 16087824 20 17329994590513217705 167882 2 18410014351588093562 17492 89 18411135836306232679 17844677 252 18340211782836914955 18785283 64 18334008406983984972 20286276 3 18410580574175160875 20645477 70 18409727339945240959 20671657 1 18410015399027337983 20832881 197 17971756558255428771 21033648 29 17168136798859961725 21065198 57 18338233757123552531 21267235 1 18266466404317680091 212916 134 18054774346672087512 21478907 32 17473543551749470978 21709351 56 18268420244795918503 221490 88 18408611340122729619 23366157 5 18186519899716821458 23558518 356 17970067957403229482 23559900 14 18339355250051259651 245318 6 17171814870559442876 3004659 81 17826242783253398086 3091708 16 9328924586802988346 314173 41 18194967335710379574 335352 9 18122343472315205805 3411729 13 18334008419921686680 4214541 1 18266176128905247267 5104073 3 18333453132184660209 53777708 50 18342739607308537443 5385378 56 18412270557569103320 6443956 14 18194122915270082046 67856867 119 18410284813614451843 7364860 26 18411418401803092770 77188 2 18122624943102645246 77779 3 18410011005824420227 84936 182 18271804661555224952 9709674 26 18408606963756919691 9841814 1 18115017486231850674 9971528 1 18198334061905134066 9981440 41 18192147320412842136 > 407.56 11.13 4.71 0.67 9.69 0.1 0.04 3.85 0.68 -9.02 0.43 -0.21 -0.24 0.55 > 844.193 > 235.3 > 2 5 10 $$$$