6113 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 2 3 4 6 5 7 8 9 10 11 12 13 14 15 1 2 2 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 0.9539 -0.5666 1.2143 1.2146 -1.6569 1.7927 -2.952 -1.6035 -1.6035 2.8678 1.5118 1.512 -3.8153 -3.0094 -3.0093 -0.1457 0.4521 -0.7972 -0.7982 -0.4566 1.4183 0.3273 -1.091 -1.0915 1.227 1.9708 1.97 -0.3439 0.9768 0.9773 0 0.0002 -1.2675 1.267 -0.0001 0.0004 0.0001 -0.891 0.8904 0.0002 -0.8982 0.8995 -0.0001 0.8799 -0.8793 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000017E100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.5795 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.165 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14390081 3 18410855512042692505 20096714 4 18267583683507539960 21040471 1 18266178529121935776 23552449 11 18262226746829413019 24536 1 18131630062991613841 29004967 10 17917718993286201907 5460574 1 9223236247659381857 5943 1 9003440746504374722 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 130.3 3.45 1.12 0.95 2.81 0.23 0 0.76 0 -0.59 0 -0.43 -0.31 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 221.223 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 88.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 6 7 3 2 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 1.38 2 -0.46 3 -0.65 4 -0.65 5 0.28 6 0.11 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 2 1 3 acceptor 1 4 acceptor 7 0 0 0 0 0 0 0 1 1