92268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 11 12 8 11 13 9 11 14 10 12 15 9 12 10 16 17 9 10 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -3.6233 3.1929 -1.662 -1.4681 1.968 0.9133 0.7585 -0.3357 -0.188 0.7711 -2.4048 2.0781 -2.047 -1.7083 2.8211 1.6369 -0.1205 -0.3894 -1.2586 0.9177 -1.3261 0.6681 -1.494 2.7355 0.6251 -0.8321 1.3698 -0.2831 -0.7327 1.8543 -2.3108 1.2195 3.238 3.2374 0.0012 0.0007 -0.0002 -0.0005 0.0003 -0.0003 0 -0.0003 -0.0004 0 -0.0003 0 0.0002 -0.0003 0.0006 -0.0005 -0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001686C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.4944 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.04 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18410006654901061311 12032990 46 18339085895266627230 13380535 76 17976814616659073488 14128692 85 18342739632471621271 16945 1 18338516459891022215 193761 8 17906171007491184646 20871998 184 18057316185278669942 20871998 22 18199194992299593622 21040471 1 17690280834046116580 23552423 10 18193275427827366191 241688 4 18338517409200348184 2748010 2 18339356353646578772 5084963 1 18273214205322928611 53812653 166 18198621227877009880 63268167 104 18410298046456306417 7364860 26 18270682111664688016 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 210.31 4.01 1.98 0.56 1.45 1.16 0 -1.46 0 -0.89 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 463.223 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 111.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 10 0.21 11 0.69 12 0.84 13 0.37 14 0.37 15 0.37 16 0.4 17 0.4 2 -0.57 3 -0.54 4 -0.49 5 -0.54 6 -0.66 7 -0.9 8 0.12 9 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 cation 1 7 donor 5 3 4 8 9 11 rings 6 5 6 8 9 10 12 rings 12 0 0 0 0 0 0 0 1 43