5257127 1 2 3 4 5 6 7 8 9 10 8 8 7 6 6 1 1 1 1 1 1 -1 3 1 1 2 3 3 3 3 4 4 4 5 5 4 8 9 10 5 6 7 1 2 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 -1.5979 -0.5013 1.9517 0.7343 -0.5868 0.8673 0.7377 2.0521 2.8022 1.9218 -0.6926 1.3004 0.0354 -0.6823 0.0391 -0.8605 -1.645 0.9434 -0.5099 0.2136 0.1535 -0.0595 0.1988 -0.2607 -0.0321 -1.3322 0.2602 -0.2739 0.0053 1.2113 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005037A700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.7285 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.426 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9799421009279588515 16714656 1 18270971248984055886 20096714 4 17907016175387173416 21015797 1 9654991360899229303 5943 1 13468966390501638297 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 86.18 1.93 1.03 0.58 0.6 0.23 -0.02 -0.22 0.19 -0.23 -0.03 0.03 -0.02 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 152.421 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 56.5 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 8 1 -0.9 10 0.45 2 -0.9 3 -0.85 4 0.4 5 0.91 8 0.45 9 0.45 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 cation 1 3 donor 3 1 2 5 anion 5 0 0 0 0 0 0 0 1 1