428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 4 12 13 5 14 15 4 5 6 7 8 9 10 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 2.4584 -2.4699 0.0073 1.2776 -1.2734 0.0145 0.0051 1.298 1.2984 -1.2962 -1.2938 2.4623 3.2955 -2.456 -2.4583 0.3423 0.3333 0.338 -0.5142 -0.4995 0.9933 0.9935 -1.154 -1.1642 -1.1407 -1.1583 0.9318 -0.2363 0.9388 0.957 0.0034 -0.004 0.0005 -0.007 0.0072 0.8818 -0.8807 -0.8959 0.874 0.895 -0.8677 -0.8282 -0.0529 -0.8241 0.8024 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000001AC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -7.1541 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9223230745315639297 14390081 3 18273492394491642624 16714656 1 18412545409584469157 20096714 4 18410574015226791208 29004967 10 16443349758129836360 5460574 1 9223232944481339139 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 92.94 3.34 0.76 0.58 0.04 0.06 0 -0.41 0 -0.01 0 0 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 153.128 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 62.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 6 5 4 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 8 1 -0.99 12 0.36 13 0.36 14 0.36 15 0.36 2 -0.99 4 0.27 5 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 cation 1 1 donor 1 2 cation 1 2 donor 5 0 0 0 0 0 0 0 1 1