11174 1 2 3 4 5 6 7 8 9 10 11 8 8 7 7 7 7 6 1 1 1 1 1 -1 6 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 7 10 11 6 7 1 2 1 1 1 1 1 1 1 2 2 5 10 1 2 3 4 5 6 7 8 9 10 11 -1.6777 -1.694 2.4209 0.9733 0.034 -1.156 1.0995 3.1759 2.674 0.0816 1.7974 -0.2102 0.0275 0.4471 -1.3082 0.8133 0.1758 0.0548 -0.2265 1.4246 -1.7878 -1.8974 1.076 -1.0897 0.0411 -0.1297 0.0794 0.0185 0.0043 -0.0264 0.1364 -0.1757 -0.1875 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002BA600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.0421 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.515 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 8862650305101654448 20096714 4 17418098719296968216 24536 1 18114184081754945116 29004967 10 18335148587055771744 5460574 1 9367352534935700624 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 112.39 2.62 0.89 0.84 0.48 0.23 0 -0.16 0 0.29 0.01 -0.51 0.03 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 211.556 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 68.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.52 10 0.4 11 0.4 2 -0.52 3 -0.85 4 -0.85 5 -0.5 6 1.09 7 0.55 8 0.4 9 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 4 3 4 5 7 cation 7 0 0 0 0 0 0 0 1 2