971 1 2 3 4 5 6 7 8 8 8 8 8 6 6 1 1 1 1 2 2 3 4 5 5 7 6 8 5 6 6 1 1 1 1 2 2 1 2 5 10 1 2 3 4 5 6 7 8 1.2736 -1.2736 1.3636 -1.3636 0.7541 -0.7541 2.2545 -2.2545 -1.1946 1.1946 1.0924 -1.0924 0.0422 -0.0421 -1.1852 1.1852 0.0001 0.0001 -0.0001 -0.0002 0 0.0001 0 -0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003CB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.055 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.634 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9222414912204472803 16714656 1 17834123322011302564 20096714 4 18338238141726025017 21015797 1 9222964667796684801 21040471 1 18266741268521849733 24536 1 18337939143213999493 29004967 10 17973451184951849859 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 100 1.8 1.32 0.54 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 190.364 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 60.8 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 8 1 -0.65 2 -0.65 3 -0.57 4 -0.57 5 0.72 6 0.72 7 0.5 8 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 5 anion 3 2 4 6 anion 6 0 0 0 0 0 0 0 1 1