5375083 -OEChem-09042104023D 45 46 0 1 0 0 0 0 0999 V2000 0.2730 1.9861 0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0173 -0.6706 -0.9299 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 1.4965 -2.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 2.1697 -0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 -2.2858 1.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 2.2105 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 1.5241 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7751 2.9363 -0.1587 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8426 0.7579 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 -1.7236 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6872 -0.5635 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 -3.0213 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 4.0200 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8552 -2.9835 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 0.3627 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 -2.5439 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -1.0077 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8296 1.3492 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 -1.5082 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0155 0.8431 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4378 -1.8873 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6745 -1.4116 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -0.0492 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 1.4525 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 2.9275 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 2.2861 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 0.8572 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5892 3.4137 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 1.3574 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2394 0.5383 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 -1.4138 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8415 -1.9161 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8872 -3.3112 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6864 -3.8175 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7434 3.5961 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 4.5616 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 4.7390 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 -2.3467 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 -3.9926 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1036 -3.1004 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2841 -0.9679 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 -2.9593 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 0.3137 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2215 2.3023 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3979 -1.7899 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 11 2 0 0 0 0 3 18 2 0 0 0 0 4 20 1 0 0 0 0 4 44 1 0 0 0 0 5 22 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 M END > 5375083 > 0.6 > 1 2 > 25 1 -0.43 10 0.06 11 0.45 14 0.14 15 0.09 16 -0.29 17 0.03 18 0.63 19 -0.18 2 -0.57 20 0.08 21 -0.15 22 0.08 23 -0.15 3 -0.57 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 45 0.45 5 -0.53 8 0.28 9 0.06 > 1.6 > 5 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 15 17 20 21 22 23 rings > 23 > 0 > 1 > 1 > 0 > 0 > 1 > 36 > 0052046B00000001 > 50.7929 > 25.371 > 10708813 3 18126573554860049529 10759866 29 18115600364675003300 11370993 70 17979632329996072233 12035759 4 17970937615687647468 12166972 35 18188483683688110279 12422481 6 18195833794386431427 12553582 1 18268450021804116165 12633257 1 18128263293710024105 12954195 1 18198086766937451108 13004483 165 18408597042055054617 13132413 78 18126287686184314932 13140716 1 18410015437592749595 138480 1 15889124064840634641 14081887 123 18269547256608381480 14117953 113 18195531381201916341 14178342 30 17835249938982888096 14790565 3 17687186804563987508 15256400 18 18268993077216009754 15442244 35 18410009953183328034 19026451 147 17193745807096998335 192875 21 18271516598510008647 19930381 70 16825025746668866667 20261772 1 18411709767799375042 20715895 44 18264204709015279093 20739085 24 17823973636213445268 20905425 154 17048811504448602373 22113638 7 18341611559970742511 350125 39 18337950199541656872 3680242 22 18337968878117011755 392239 28 18055633073611291032 6438718 38 17846501469403490607 7064713 232 18129385908261992057 7097593 13 18191869139471058990 7471813 234 17554308599174098583 > 443.98 7.44 4.48 1.16 1.96 1.52 -0.22 -3.14 2.43 -1.86 0.33 -0.14 0.13 -0.93 > 922.376 > 250.9 > 2 5 10 $$$$