69285043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 8 7 6 6 6 6 6 6 6 1 1 1 1 1 2 2 3 4 4 5 5 5 7 7 8 8 9 6 4 14 10 6 7 6 8 10 9 11 9 12 13 1 1 1 3 1 2 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.4764 2.4625 -3.3375 1.5173 -0.7757 0.1512 1.9566 -0.3365 1.0296 -2.1911 3.0173 -1.0439 1.3717 3.3478 2.6899 1.3694 0.0293 0.3862 -0.3747 0.6677 -0.9377 -1.6987 -1.9801 -0.1514 -1.1747 -2.5248 -3.0109 0.9667 0.0014 0.0002 0.0011 -0.0006 -0.0018 -0.002 0.0009 -0.0001 0.0012 -0.0003 0.0022 0.0006 0.0026 0.0013 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042134B300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.3681 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18193849132373563828 12423570 1 17844799296206728862 161256 15 18340773619850338252 16945 1 18338798888313854630 193761 8 18050285864833323300 19973954 147 18122342385087235781 21040471 1 18266458900387094342 21501502 16 18048882896449052708 23552423 10 18118409449084723511 241688 4 17976542706521712216 2748010 2 18267591384494743014 5084963 1 18059011662025571082 528886 8 18339637948834803506 66348 1 18411140280942736729 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 206.88 3.26 2.68 0.63 1.22 1.46 0 -0.55 0 0.34 0 0.03 0.07 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 412.48 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 124.9 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.08 10 0.48 11 0.15 12 0.15 13 0.15 14 0.45 2 -0.53 3 -0.56 4 0.08 5 0.07 6 0.08 7 -0.15 8 -0.15 9 -0.15 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 4 1 1 hydrophobe 1 2 donor 1 3 acceptor 6 4 5 6 7 8 9 rings 10 0 0 0 0 0 0 0 1 3