6301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 7 8 8 9 10 10 11 12 13 14 14 14 9 12 7 21 6 10 6 8 9 7 12 11 15 13 11 14 16 13 17 18 19 20 1 1 1 1 1 2 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 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 1.2345 3.6596 0.8987 -1.4248 -0.1795 -0.2479 0.9473 -1.3825 1.0664 -2.5629 -2.5966 2.1862 2.2462 -3.8448 -1.4104 -3.5313 3.2107 -3.6597 -4.4323 -4.4317 1.8103 3.2807 -1.4712 -2.5868 -1.1587 0.9045 -0.5045 -1.2182 1.6234 1.5544 -0.4276 0.9521 -0.5723 0.8157 -1.1916 2.7093 1.502 1.319 -2.2708 -0.9497 -0.9505 -2.9268 0 -0.0001 0 0 0 0 0 -0.0001 0 0.0001 -0.0001 0 0 0 -0.0001 -0.0002 0 0.0006 0.8914 -0.892 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000189D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.0156 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.329 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108231 29 18411139117254318154 10967382 1 18266741479017445252 11132069 177 18338792291607818698 11471102 20 18410288138425508543 11680986 33 18119534481577055570 12032990 46 18340209592108337694 12382932 28 18196649588510634080 12423570 1 11327356101747025600 13140716 1 18339356349699992224 13380535 76 17978505665632465080 13380536 305 18266748054701974852 13897977 150 18121779701616972085 14251717 144 18268142244400069263 15536298 74 18271806847798650872 16945 1 18410575136281846725 17990270 104 18409728465041640545 193761 8 17906453586458918310 19591789 44 17256819317161173128 200 152 18130775760069296047 20201158 50 18337107865395285263 20559304 39 18338236067372930576 20645477 70 18264761233476118503 20871998 22 18199759046064917262 21501502 16 18410581686334079793 221490 88 18263649626814300451 2334 1 18410575102222977100 23402539 116 18270108020792941430 23463225 33 18336264535892693442 23552423 10 18409167740134577013 241688 4 18266178327295584896 2748010 2 18411409592862130972 3312278 4 18266179413885140354 528886 8 18267297630032174042 54173680 148 17977946787286687986 5493415 88 18410852144424010913 7364860 26 18269274728328415096 7832392 63 18268711610897584649 81228 2 17906460926510820984 8809292 202 18187653517674919387 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 281 5.03 2.87 0.61 1.67 1.52 0 -2.4 0 -1.42 0 -0.02 0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 597.558 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 159.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 17 1 -0.18 10 0.17 11 -0.15 12 0.18 13 -0.15 14 0.14 15 0.15 16 0.15 17 0.15 2 -0.18 21 0.45 3 -0.53 4 -0.62 6 0.31 7 0.08 8 -0.15 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 3 donor 1 4 acceptor 6 4 5 6 8 10 11 rings 6 5 6 7 9 12 13 rings 14 0 0 0 0 0 0 0 1 3