20970028 -OEChem-04242406513D 42 44 0 0 0 0 0 0 0999 V2000 -3.1402 0.3568 1.4002 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9818 -3.6292 -1.7434 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5489 -0.0112 1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4265 0.4287 2.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 1.8284 -1.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 -1.1161 2.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3095 0.3801 0.5262 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 1.8454 0.5824 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6627 -0.6997 0.9204 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 -0.6321 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 0.4461 0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2674 -0.7492 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 1.9960 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8826 1.0746 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 -0.3839 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2192 -1.5272 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3001 0.7274 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 -1.7615 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5018 -0.1470 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5225 3.0883 -0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3015 2.3234 -1.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 -2.5396 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3039 -2.6568 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3627 1.1078 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6075 0.5667 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 -0.3164 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 1.4358 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 0.3279 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 1.0680 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 2.5800 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 -1.4965 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 -1.8794 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1113 4.0483 -0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 2.8360 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9299 3.2224 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7707 3.2251 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 1.5060 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 2.4897 -2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -3.2367 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 1.7926 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4891 0.8242 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6624 -0.7489 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 23 1 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 19 1 0 0 0 0 9 26 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 16 22 2 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 23 2 0 0 0 0 18 32 1 0 0 0 0 20 33 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 22 23 1 0 0 0 0 22 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 20970028 > 0.8 > 1 27 21 12 32 20 17 13 5 28 22 16 3 18 14 23 19 33 35 7 11 15 2 25 6 31 8 30 4 24 9 26 34 10 29 > 31 1 1.45 10 -0.14 11 0.44 12 -0.01 13 0.36 14 0.54 15 0.54 16 -0.15 17 0.09 18 -0.15 19 0.4 2 -0.19 22 -0.15 23 0.19 24 -0.15 25 -0.15 26 0.16 3 -0.65 30 0.42 31 0.15 32 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.57 7 -0.42 8 -0.91 9 -0.62 > 5.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 3 13 20 21 hydrophobe 5 7 14 15 17 19 rings 6 10 12 16 18 22 23 rings 6 9 17 19 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 013FFA2C00000001 > 51.9798 > 50.877 > 10165383 225 18130803230727652601 105312 117 18271524200106055613 11370993 144 16443348615811019472 11796584 16 17632029580845164030 12236239 1 18336836372170256842 12346177 29 17917706933134170470 12403814 3 18335991938882259833 12422481 6 18194661698096923314 12788726 201 18263629801482859891 133893 2 17624704453538444099 13583140 156 17895200986649332833 13994607 96 17748543723843361229 14251751 93 18408608054187430638 14294032 229 18343302531977711469 14856354 85 17096111141713484866 15163728 17 18125162628587363061 16752209 62 18199731669964581879 17349148 13 17346600742476127920 17492 54 18116125841650931061 19958102 18 18272929418879441295 20261772 1 18335708251417435092 20600515 1 17632590357028357416 21033648 29 18200017469889191632 21756936 100 17967541202905276072 22907989 373 18271234036658399245 23559900 14 17417828231716837540 23598288 3 18334294284012023783 268830 7 16805318899469584072 32027 91 17844259424141432670 34934 24 17968656012953703584 5104073 3 17458063751244225056 59755656 215 17703793634837007047 59755656 520 17703516502256147011 633830 44 17603590720918551106 70251023 43 18050281763118729499 9862522 239 18336544924147797949 > 493.22 10.55 3 1.84 10.65 0.64 -0.56 -3.52 0.37 -4.8 2.23 -0.95 0.32 -1.17 > 1061.051 > 276 > 2 5 10 $$$$