69223 1 2 3 4 5 6 7 8 9 10 11 12 16 8 8 8 6 6 1 1 1 1 1 1 1 1 1 2 3 5 5 5 6 6 6 2 3 4 5 6 7 8 9 10 11 12 1 1 2 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 0 -1.2136 1.2135 0.0002 -2.5016 2.5014 -2.5901 -2.7174 -3.2426 2.7172 2.5901 3.2425 -0.1552 0.7002 0.7003 -1.5019 0.1282 0.1284 -0.8157 -0.0268 0.8256 -0.0267 -0.8155 0.8258 -0.4698 0.1591 0.1592 0.1934 -0.0209 -0.021 0.5268 -1.0835 0.3802 -1.0835 0.5267 0.3801 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010E6700000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.8314 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18333733532886763700 20096714 4 18342736325410100300 21040471 1 18410294730820558118 29004967 10 10087637126029101509 5460574 1 8430317939356170684 5943 1 14968424539430818551 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 109.72 3.33 1.03 0.64 0 0.36 -0.07 -0.58 0.11 0 0.08 0 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 180.504 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 76.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 6 7 1 4 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 0.6 2 -0.33 3 -0.33 4 -0.5 5 0.28 6 0.28 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 1 1 4 acceptor 6 0 0 0 0 0 0 0 1 1