70158318 -OEChem-03282415443D 37 38 0 0 0 0 0 0 0999 V2000 2.6185 2.2317 -0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1306 2.4422 -0.1493 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4514 0.0641 -0.1174 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 0.4719 -0.0984 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6932 -1.7951 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4859 -2.1840 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7187 -0.3089 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2397 -1.3904 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 0.5254 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 1.0159 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0567 1.2188 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2639 0.3450 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 0.8947 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7478 0.1327 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7645 -1.2115 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9242 0.7556 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9576 -1.9329 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1173 0.0345 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1341 -1.3098 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6087 -2.0634 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 -2.3839 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 -3.2590 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7219 -1.9985 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7505 0.0595 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 -0.1896 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -1.6700 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 -1.6311 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8995 1.5801 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1911 0.4527 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 -0.5339 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 -0.7254 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 1.9758 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8784 -1.7324 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9298 1.8022 0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9723 -2.9783 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0334 0.5193 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0633 -1.8710 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 70158318 > 0.8 > 1 8 4 6 2 5 7 3 > 24 1 -0.57 10 0.69 11 0.62 12 -0.14 13 -0.18 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 3 -0.66 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.49 8 0.3 9 0.3 > 6.2 > 5 1 1 acceptor 1 2 acceptor 1 4 donor 6 14 15 16 17 18 19 rings 6 3 5 6 7 8 9 rings > 19 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 042E87EE00000001 > 43.0707 > 25.377 > 10378564 45 11314302816256906322 10595046 47 18340209708141169381 10670039 82 12540684895485603814 12107183 9 17981898445125646585 12236239 1 18343304773222393033 12516196 113 18342738524417642264 12596602 18 17275103950728891914 12633257 1 15410604913209636969 13073987 5 18341898545401329305 13167823 11 18411699907044930615 13288520 33 18408603674022369749 13533116 47 18341896320296975216 13551218 46 18341896273157985839 13685833 64 18334861623501266435 13862211 1 18260827073212780642 13955234 65 18197777915233079816 14123256 34 18411145714277001598 1420 369 18411420587909707030 14251740 57 18059301955256254950 14251751 18 18334857194957285869 14251752 14 17676760981889721741 14251764 18 18202286914182200483 15196674 1 18411419509677886351 15250474 111 18129372873068443063 15352361 1 18410293601101714926 17492 89 18122341273382257306 17844677 252 18408890628876826885 17857418 61 18411981373189081103 1813 80 17749111084163881620 1979834 28 17418100892719563454 20028762 73 18413105039998675926 20374829 77 18334856099872578241 20403669 9 18410579461298505550 20645477 70 18260829323696450708 21267235 1 18409737252528962262 220451 1 18341341058176556517 22950370 63 18410295817568830693 23402539 116 18410008832317890893 23522609 53 18120688835479717260 23559900 14 18339634651033585081 2767999 5 11024105438797648171 2838139 119 9079116643988082091 28498 318 18335136476192093183 2916195 48 11312058747099464887 3004659 81 18186523198499475270 314194 84 18341332300769849527 3421961 26 18341047510142190200 34797466 226 15936698172006106845 351380 3 18334573533921647867 4073 2 18115312318039614243 4214541 1 18411419493099514189 4325135 7 18260551139118136036 441001 317 9151173160569227087 465052 167 18342744013733973886 5104073 3 18130232661470541545 542803 24 8646773287574015177 559249 180 18411135823679027095 5718773 13 18116427047686741922 57483677 66 18410575089253464819 59682541 35 18342727543299109802 6025842 7 18261397814580067268 9971528 1 18041559251581952877 999808 66 17822867467581923091 > 369.31 17.29 2.22 0.69 3.52 0.09 0.04 8.9 2.31 -1.08 -0.23 -0.11 0.07 -0.44 > 764.218 > 207.7 > 2 5 10 $$$$