59890324 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 15 3 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 6 15 3 13 14 4 5 7 9 8 10 7 8 11 12 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 -2.762 2.799 1.3887 0.6912 0.6912 -1.401 -0.7036 -0.7036 1.2232 1.2234 -1.2414 -1.2351 3.3053 3.3052 -3.0771 0 0 0 -1.208 1.2079 0 -1.2081 1.2081 -2.156 2.1558 -2.1522 2.1559 -0.8755 0.8756 0.9203 -0.0007 -0.001 0.0004 0.0004 0.0004 0 0.0002 0.0001 0.0002 0.0002 -0.0001 -0.0001 0.0013 0.0013 -0.0008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0391DA9400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.1275 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18410858763158459566 18185500 45 18410852183084049671 20096714 4 18338799017194314155 21040471 1 18410855503093672007 23235685 24 18410853261104997184 23402655 69 18195508317792110989 23552423 10 18045228145837368814 29004967 10 18261399935618171313 5084963 1 18343864419971378272 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 153.79 2.9 1.38 0.59 0.1 0 0 0 0 -0.01 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 319.652 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 88.4 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 15 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.4 14 0.4 15 0.45 2 -0.9 3 0.1 4 -0.15 5 -0.15 6 0.08 7 -0.15 8 -0.15 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 donor 1 2 cation 1 2 donor 6 3 4 5 6 7 8 rings 8 0 0 0 0 0 0 1 1 4