286 1 2 3 4 5 6 7 8 9 10 11 8 8 8 7 6 6 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 4 5 6 11 6 9 10 6 7 8 1 1 1 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 1.3242 -1.9861 -1.2705 2.6272 0.3365 -1.0313 0.4339 0.4364 3.0539 3.0504 -2.8903 -0.4316 0.9194 -1.2428 0.2199 0.5796 -0.0446 1.2114 1.1777 -0.232 -0.2004 0.5389 0.0098 0.0078 -0.0031 -0.0001 -0.0118 -0.0026 0.8785 -0.9247 -0.8074 0.8259 0.0144 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000011E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.6292 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.279 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9295024460873731526 14390081 3 18273208716481636672 16714656 1 18335422331107264685 20096714 4 18336265652246554305 21040471 1 18338797793170839301 29004967 10 17203617007736660570 5460574 1 9295287244163390944 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 100.89 2.92 1 0.55 1.59 0.13 0 -0.27 -0.01 -0.46 0 -0.01 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 180.141 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 65.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 6 5 8 7 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.18 10 0.36 11 0.5 2 -0.65 3 -0.57 4 -0.82 5 0.34 6 0.66 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 acceptor 1 3 acceptor 3 2 3 6 anion 6 0 0 0 0 0 0 0 1 1