56923559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 3 -1 1 2 3 4 5 6 6 6 7 7 8 8 9 10 12 12 13 13 9 10 11 14 15 7 8 12 10 16 9 17 11 11 13 18 14 15 1 1 1 3 3 2 1 1 1 1 2 1 1 2 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.4077 3.1868 3.898 -4.9327 -2.1538 -0.063 0.776 0.4537 1.8093 2.1316 2.6483 -1.4769 -2.5193 -3.8501 -2.3155 0.3661 -0.1989 -1.6749 2.9066 -2.691 0.3074 -0.7785 1.6266 -0.4107 -1.4458 0.8702 1.1159 -1.2001 0.0808 -0.6669 -0.0956 -0.4731 0.8544 -2.4429 1.6752 -1.4147 -0.7229 0.7455 0.1877 -0.6603 1.8756 -0.4473 -0.035 -0.6425 -0.4251 0.1824 -0.0126 -0.6741 -0.0214 -0.3745 1.0243 0.1159 -0.9757 -1.4416 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036495A700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.2695 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18333446564857839214 11471102 22 17968104109450127328 13009979 54 18058456400221956426 13140716 1 18045773748755121488 13296909 8 17487603144350976283 14144814 61 18411983524709246527 14251717 144 18334290972318224294 14787075 74 17548988101320029591 15375462 478 18059285487887060655 15442244 35 18266459810698433150 16945 1 18260553329192773540 200 152 18343013402946987551 20279233 1 16877946026959879067 20559304 39 18202845456744743664 20645477 70 18113328696095108775 20671657 1 18409455816771369006 20871998 22 18194959635282261486 21524375 3 18197506331713335388 2255824 54 18408608071684044982 22802520 49 12678639480997576331 23048698 100 18337111262651074045 23402539 116 17346591993838703861 23419403 2 15329556273695098742 23526113 38 17313099713899026328 23557571 272 15698006232035250545 23559900 14 18408878542675130811 23598291 2 18198070183367074602 2748010 2 18046608033335974700 312423 11 18272104776684328659 4175511 71 18121516660676650228 474 4 18263925621433924780 537710 114 18130227176739424393 54173680 148 17614270066758042310 6992083 37 17981614770777130561 7364860 26 18409165541385472358 7615 1 18271533013542626609 77492 1 18273498974666097271 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 304.75 7.2 2.65 1.07 6.1 0.64 -0.45 -1.76 0.07 -3.62 -0.12 0.72 0.33 -1.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 614.339 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.5 Conformer RMSD 7 2012.02.08 0.4 Diverse Conformer ID List 6 2012.02.08 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.11 10 0.11 11 -0.17 12 -0.18 13 0.13 14 0.49 15 0.49 16 0.15 17 0.15 18 0.15 2 -0.11 3 -0.83 4 -0.56 5 -0.56 6 0.03 7 -0.15 8 -0.15 9 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 2 hydrophobe 1 4 acceptor 1 5 acceptor 6 6 7 8 9 10 11 rings 15 0 0 0 0 0 0 0 1 1