66900094 -OEChem-04262405303D 39 40 0 0 0 0 0 0 0999 V2000 0.9263 2.4114 0.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0239 -2.3670 0.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -2.4454 0.5728 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 -0.9129 -1.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1502 0.1196 0.5102 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1730 -0.6591 -1.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 1.6554 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 -0.4469 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 0.3273 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 0.1073 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 1.8411 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 2.2096 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9626 1.4355 -1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8787 0.6937 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7781 1.1284 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 1.9800 1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 0.5546 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 1.4065 1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 -1.8316 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7605 -0.6250 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9936 -3.7276 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1323 -1.0657 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8767 -1.7893 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 -0.0871 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 3.2436 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6855 1.8801 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 1.0242 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 2.5338 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 0.0229 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 1.5228 2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6867 0.2699 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8398 -0.2398 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2823 -1.6277 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 -4.0096 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 -3.8278 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -4.3834 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5213 -0.7923 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8732 -2.1045 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5281 -2.0848 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 20 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 66900094 > 0.8 > 1 55 24 49 48 54 53 13 22 46 17 5 23 52 42 34 36 35 44 2 26 51 43 16 38 40 19 45 4 27 37 31 33 6 47 11 39 7 14 41 9 21 29 32 50 3 57 28 8 56 20 25 10 15 18 30 12 > 36 1 -0.17 10 0.1 11 0.08 12 -0.15 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.63 2 -0.43 20 0.62 21 0.28 22 -0.14 23 -0.3 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.37 32 0.4 33 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.55 6 -0.9 7 0.08 8 0.09 9 -0.15 > 7 > 9 1 1 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 6 11 14 15 16 17 18 rings 6 7 8 9 10 12 13 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 03FCD07E00000001 > 91.2923 > 45.671 > 10042902 136 17911244919184408198 10448021 39 18339348687668584215 10498660 4 14056726741988665372 10622 236 18194109733931275579 10693767 8 18267595620092633534 11069576 57 18335420119378975246 11796584 16 18059861632238776933 12236239 1 18201447977387290725 12403259 327 13039190324623858868 12596602 18 17561368382815020376 12788726 201 17988933258201333545 12824470 246 18271241625612682801 13533116 47 18411980299858544891 13911987 19 17825128123254624052 14576447 43 18410860945344938636 14931854 50 18408328773976347758 15110567 62 18408038533229939411 15183329 4 18272650139659484509 15250474 111 18411979135854251755 15342816 4 18343029873793503700 15348495 7 12319456632411756319 15537594 2 18269570376575435385 17134984 74 18262794215674518219 17138139 8 18127122202551412622 19026451 147 18115012014164207306 19319366 153 18338512062240572646 20028762 73 18341333284924781958 20645477 70 18040431100858565048 21054139 6 18410580569990534646 21285901 2 17240754091033293965 21703447 108 18130213956540652385 235170 7 17385715907415617655 23559900 14 18191585461850982137 23596394 208 17676200256217585133 238 59 17967535662096777634 2871803 45 18408889555029066052 3004659 81 18412545426991334653 33382 64 18336267946544989667 345986 75 18060131021272105403 351380 3 18060140968316064351 46194498 28 17313663875460630165 463206 1 18341609386511919515 465052 167 17774449398851747845 484989 97 18116729597392708178 5104073 3 17060627693550307801 5283384 97 18409442592440847175 7970288 3 17989211434079262991 960060 61 18187365449939019125 > 439.89 12.99 3.24 1.37 17.63 2.32 0.07 8.05 -5.41 -2.81 1.21 0.19 -0.13 -2.45 > 940.626 > 242.4 > 2 5 10 $$$$