22429905 -OEChem-05062400313D 73 76 0 0 0 0 0 0 0999 V2000 1.3651 1.6618 -2.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3004 3.9768 1.4502 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4924 2.4809 -0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7077 -2.8850 0.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 0.7708 -0.9919 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 2.8292 -0.5149 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8077 1.2576 1.0487 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4747 -5.1337 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 -3.9085 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1447 -0.3830 -1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 -5.5248 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 -6.3511 -0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0815 -5.0259 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 -1.6164 -1.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 0.8653 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -3.8989 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 -2.7718 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 -2.7531 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -1.6258 -1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 1.7455 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 1.9580 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 3.8498 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 3.0132 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5437 -0.1171 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 3.3962 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 2.0714 2.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2359 -0.0060 1.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 1.0882 2.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0086 3.0433 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 3.3277 -1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 2.5533 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 2.6218 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 2.9062 -1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 2.1150 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1062 0.7185 1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3825 -0.6097 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3816 -1.6938 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8223 -3.9459 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 -0.1793 -2.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 -0.5252 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -4.7049 2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 -5.7583 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 -6.4086 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 -6.6068 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3919 -6.1347 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -7.2450 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 -5.9630 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 -4.2385 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5483 -4.8181 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -4.7715 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 -2.7248 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2725 -2.7762 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 -0.7541 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 4.7833 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 4.0855 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8031 -0.9702 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9577 2.9195 2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9518 -0.7710 2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 1.1777 3.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 3.1041 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 3.5981 -2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6163 2.3887 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 2.8554 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8759 1.4462 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1363 0.5969 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 0.9320 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3698 -0.4774 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3954 -0.9494 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4243 -1.8800 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3627 -1.3907 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1179 -4.8325 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8821 -4.1773 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 -3.6829 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 23 2 0 0 0 0 3 34 2 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 66 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 24 2 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 17 19 2 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 21 23 1 0 0 0 0 21 26 2 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 27 1 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 30 33 2 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 M END > 22429905 > 1.2 > 1 59 52 57 60 27 41 67 34 65 4 8 15 63 58 66 64 62 49 45 29 10 38 44 23 35 31 33 43 13 36 55 26 20 50 56 53 46 6 42 16 24 39 61 25 40 30 2 3 17 47 54 28 21 12 48 7 9 14 51 5 32 18 19 37 11 22 > 47 1 -0.57 10 0.44 14 -0.14 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.69 21 0.09 22 0.44 23 0.54 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.09 32 -0.15 33 -0.15 34 0.54 35 0.3 37 0.28 38 0.28 4 -0.56 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.42 60 0.15 61 0.15 62 0.15 63 0.15 66 0.37 7 -0.73 8 0.14 9 -0.14 > 11 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 4 8 11 12 13 hydrophobe 6 15 21 24 26 27 28 rings 6 25 29 30 31 32 33 rings 6 5 6 15 20 21 23 rings 6 9 14 16 17 18 19 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 015640D100000001 > 111.1385 > 50.772 > 10074138 170 17835472264582141312 10675989 125 14809670540064831203 10794284 68 17758118477716147232 10908659 184 18189907590054007467 11285246 1 17033343076463102059 12422481 6 18341894134274627001 12758862 65 17701826488127781454 12977781 61 17541074503644655116 13561361 72 18410294752448420971 14537116 161 8285938830694624025 14705955 166 16331811051539653560 15320291 9 17258780846522921151 15320467 1 17402346261689409479 15326923 133 18199190585721637839 15444296 8 16154254023409113037 15475509 84 17689130728336460008 15968369 26 18117547427843002476 17909252 39 17978233751189431258 19315092 285 17628337295437925345 19611394 137 16898473626253561746 20764821 26 18191325925435006183 20775438 99 17975943533542266717 20775530 9 17472153773193383532 21133410 58 17759230084066488847 229767 44 18267011950456638715 23572383 38 18336259029882270325 3044373 233 18122076299331684289 325973 47 16466719126950878991 3552219 110 12894237163919286420 437795 96 18408601436318249195 4616759 239 15817041190747587898 463206 1 16898210833687028122 50080093 196 18126841832062175471 50150288 127 15541141278648240049 50742298 180 17898011480578999803 57527306 92 15680004297648260892 59444896 2 17533786172631191444 6176135 31 18411145770670271947 6371009 1 17979911932895127663 86090 222 18340776957050619816 > 743.6 12.18 9.43 2.04 18.34 14.27 0.29 -1.52 6.82 0.14 -0.35 -2.03 -1.08 3.37 > 1593.302 > 410.5 > 2 5 10 $$$$