70158318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 10 11 8 9 10 10 11 30 6 7 20 21 8 22 23 9 24 25 26 27 28 29 12 13 31 14 32 15 16 17 33 18 34 19 35 19 36 37 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 12 11 31 13 32 14 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 2.6185 -0.1306 3.4514 1.1212 5.6932 4.4859 5.7187 3.2397 4.8429 2.4125 -0.0567 -1.2639 -2.4872 -3.7478 -3.7645 -4.9242 -4.9576 -6.1173 -6.1341 6.6087 5.702 4.2951 4.7219 6.7505 5.3601 2.435 2.9183 4.8995 5.1911 1.0268 -1.1012 -2.6025 -2.8784 -4.9298 -4.9723 -7.0334 -7.0633 2.2317 2.4422 0.0641 0.4719 -1.7951 -2.184 -0.3089 -1.3904 0.5254 1.0159 1.2188 0.345 0.8947 0.1327 -1.2115 0.7556 -1.9329 0.0345 -1.3098 -2.0634 -2.3839 -3.259 -1.9985 0.0595 -0.1896 -1.67 -1.6311 1.5801 0.4527 -0.5339 -0.7254 1.9758 -1.7324 1.8022 -2.9783 0.5193 -1.871 -0.208 -0.1493 -0.1174 -0.0984 0.419 -0.4315 0.779 -0.0554 -0.1474 -0.1526 -0.1004 -0.0412 -0.0349 0.012 -0.3602 0.4287 -0.3158 0.4731 0.1008 -0.1219 1.3443 -0.3387 -1.4875 0.7619 1.8096 -0.7428 0.9644 0.1409 -1.1844 -0.0202 0.0089 -0.0612 -0.7105 0.7236 -0.61 0.7975 0.1344 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042E87EE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 43.0707 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.377 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 369.31 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 764.218 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 207.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 8 4 6 2 5 7 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 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 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 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 0 1 1 0 0 1 3