6569 1 2 3 4 5 6 7 8 9 10 11 12 13 8 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 4 4 5 5 5 3 3 4 6 7 5 8 9 10 11 12 13 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 0.4529 -0.744 0.4991 -2.0264 1.8184 -0.7184 -0.7106 -2.8973 -2.0909 -2.0793 1.8991 2.6388 1.8898 -1.3146 0.7849 -0.0855 -0.0269 0.6421 1.4081 1.4368 0.6357 -0.6824 -0.6561 1.266 -0.0811 1.2589 0.0031 0.0111 0.0025 -0.0093 -0.0073 0.9111 -0.8681 -0.0049 0.8655 -0.904 0.8863 -0.0085 -0.9065 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000019A900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.456 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9222072964040683747 16714656 1 18337397161465133620 20096714 4 18411981381678860328 21015797 1 8862358934520280816 21040471 1 18338516447080064288 24536 1 18194670484829207913 29004967 10 18260276243546188329 5460574 1 9223238441944694881 5943 1 17401986467361239122 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 97.03 2.37 1.07 0.6 0.38 0.24 0 -0.38 -0.01 -0.15 0 0.01 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 167.422 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 65.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 4 1 -0.57 2 0.06 3 0.45 5 0.06 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 2 1 1 acceptor 1 4 hydrophobe 5 0 0 0 0 0 0 0 1 3