1196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 4 5 5 6 6 6 7 8 15 8 5 7 5 6 9 10 8 11 7 12 13 14 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 5 3 4 8 11 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -2.1743 -1.8222 0.7031 0.7205 -0.0373 2.1436 1.8852 -1.4186 0.3733 0.6148 -0.0812 2.7019 2.6988 2.6908 -3.0875 1.0375 -1.1135 -1.12 1.1965 0.1438 0.6951 -0.7637 -0.0757 1.2427 2.1992 0.3728 0.8991 1.0615 -1.4896 0.9131 -0.1683 0.4988 -0.3359 0.267 -0.5248 0.2153 0.0526 -0.0046 1.3072 -0.1584 -1.5958 1.1311 -0.6522 0.2337 0.1675 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000004AC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.8164 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.436 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20096714 4 18201153364316130948 21040471 1 18341609390690394012 23552423 10 18187088338606766054 24536 1 18260818341174872637 29004967 10 18412265034298708402 5084963 1 17916587698937261328 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.92 2.9 1.29 0.67 0.42 0.01 0.01 0.13 -0.26 -0.03 -0.06 0.01 -0.02 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 299.378 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 87.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 9 1 -0.65 14 0.06 15 0.5 2 -0.57 3 -0.7 5 0.31 6 0.06 7 0.33 8 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 1 2 8 anion 5 3 4 5 6 7 rings 8 1 0 1 0 0 0 0 1 1