9605083 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 38 39 40 8 8 8 8 8 7 7 6 6 6 6 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 2 2 3 4 4 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 23 24 24 24 13 25 39 25 26 40 26 7 10 16 32 9 10 14 11 15 13 12 27 13 25 18 28 19 29 20 21 22 23 24 19 30 31 22 35 23 36 33 34 26 37 38 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 6 -1 7 10 13 8 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 38 39 40 -0.8827 -2.2778 -4.5123 7.8186 5.7489 -0.466 0.3739 -2.7582 -3.9636 -1.6333 -4.1177 -3.1297 -1.8164 -2.6246 -5.037 1.7586 4.5173 -3.7019 -4.9057 2.624 2.2828 4 3.6588 5.9886 -3.4135 6.469 -5.0857 -1.6939 -5.9868 -3.6024 -5.7437 0.0911 4.6581 4.0496 2.234 1.6442 6.277 6.5233 -2.4258 8.1291 -1.7842 -3.635 -3.4846 0.2116 -0.2372 0.823 -0.2017 1.3321 0.7585 0.4432 -0.6957 -1.5511 -1.0462 2.7214 1.5999 -0.0452 0.2666 3.5451 2.9861 -1.1148 1.1815 -0.9593 1.3372 0.4328 -2.9812 0.0972 -1.053 3.1757 1.1874 4.6239 3.6296 -0.958 -1.8017 2.2967 -2.0762 2.0368 1.4678 -0.2108 -4.5984 -0.0052 -0.5496 0.659 0.1953 1.1569 1.9749 -0.8017 -1.0375 -0.0585 0.3662 -0.3954 0.4776 0.1849 -0.2717 -0.1607 0.6882 -0.8695 -0.5332 0.1631 0.5867 -1.1191 -0.4504 -0.9513 -0.2828 -0.3541 0.3385 1.0441 0.8194 -0.4888 1.0212 0.0852 0.8386 -1.6526 -1.1475 0.0454 -1.4442 -0.2452 -0.5745 -1.0632 0.771 2.0618 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00928FDB00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 100.3443 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.052 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18408610257875418920 10319926 262 18413105070152072032 10411042 1 18051138292047787127 10912923 1 17894917360479283508 11135609 201 17915470385578146289 11315181 36 18187644747435713580 11405975 8 18408044030750966448 12107183 9 18118400631944516418 12403259 118 18341893026267958412 12523318 42 18412543240594674186 12616971 3 17240771687619820036 12633257 1 18260829289437257820 12788726 201 17973466552392541463 12838862 33 18337389345769737289 13004483 165 18124318461434286463 13540713 4 18058748913217496214 13540713 5 17969801841224093676 13583140 156 17775002409786498822 138480 1 16751288589006400527 14178342 30 18335425676902768758 14466204 15 18411981347672615008 14844126 61 18335988670402137539 15021287 119 16877947126883132884 15042514 8 18264786492442322395 15250474 111 18260265282921887874 15326921 28 17973144150441138244 15348495 7 18342452665012662544 16087824 20 18411706475210313219 16994733 274 16342860907455565537 17780758 139 18333728043876270312 1813 80 16733277763513843412 20554085 129 18126830622107478769 21033648 29 17631999910967937840 21065198 57 18411709772210218076 21585481 151 18263635192463661906 21859007 373 17535178956482016764 220451 1 17894352168732210012 22122407 14 16272214084760492033 23522609 53 17750258983742832996 23559900 14 18127708049407843502 25147074 1 17895488028315031700 255183 313 18198931187841504723 312425 54 18334850590242174690 3663271 9 18261386776777490424 4073 2 18411143524381530070 4214541 1 18411144627412704213 5104073 3 18342179925756877730 5364581 5 18198616821330651080 58260988 114 16226628380492071649 5924683 9 18410577327063561319 5969126 39 18129936905880922711 9709674 26 18271258135582981023 9981440 41 18119822313749384665 9995097 60 18202005396018368932 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 495.76 15.82 3.63 1.08 26.65 1.41 -0.25 -3.87 -6.43 -8.55 -0.53 1.6 0.07 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1092.583 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 264.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 4 3 9 7 6 5 8 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.57 10 0.36 11 -0.18 12 0.03 13 0.56 14 -0.15 15 -0.15 16 0.1 17 -0.14 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.2 25 0.71 26 0.66 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 39 0.5 4 -0.65 40 0.5 5 -0.57 6 -0.49 7 -0.46 8 0.09 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 2 3 25 anion 3 4 5 26 anion 6 16 17 20 21 22 23 rings 6 8 9 10 11 12 13 rings 6 8 9 14 15 18 19 rings 26 0 0 0 1 1 0 0 1 1