5918 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 6 6 7 8 4 12 13 5 14 15 7 8 5 6 7 8 9 10 11 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -1.8528 -1.7552 1.8339 -0.6226 -0.583 0.5646 0.6594 1.7557 0.5718 0.7569 2.7094 -2.7304 -1.8571 -1.6873 -2.6673 1.3758 -1.4847 -0.6511 0.6826 -0.7072 1.4065 -1.3206 0.6986 2.4914 -2.4022 1.2161 0.8766 2.3875 -2.4941 -1.0516 -0.0005 -0.0005 -0.0004 0.0007 0.0007 0.0001 0.0002 -0.0003 -0.0003 -0.0003 -0.0008 0.0029 0.0017 0.0017 0.0027 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000171E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.1897 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.451 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 18185500 45 18336825286543232394 20096714 4 18338517413421312656 21040471 1 18266741281459505632 23552423 10 18260553320581986734 29004967 10 17902232548129094475 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 149.69 2.24 1.76 0.58 0.06 0.04 0 -0.02 0 0.39 0 -0.02 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 310.411 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 83.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.9 10 0.15 11 0.15 12 0.4 13 0.4 14 0.4 15 0.4 2 -0.9 3 -0.62 4 0.1 5 0.1 6 -0.15 7 0.16 8 0.16 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 cation 1 1 donor 1 2 cation 1 2 donor 1 3 acceptor 6 3 4 5 6 7 8 rings 8 0 0 0 0 0 0 0 1 6