403 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 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 2.7991 1.3887 0.6915 0.6911 -1.401 -0.7034 -0.7038 1.2236 1.2229 -1.2349 -1.2417 3.305 3.3055 -3.0771 -0.0002 -0.0001 0.0002 -1.2079 1.2082 -0.0001 -1.208 1.2079 -2.1557 2.1561 -2.1559 2.1521 -0.8758 0.8753 -0.9205 0 -0.0002 0.0001 0.0002 0.0001 -0.0001 -0.0001 0 0.0002 0 -0.0001 0 0.0004 0.0003 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000019300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.1291 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18410858763163727814 18185500 45 18410852183084049671 20096714 4 18338799017194314155 21040471 1 18338516459875204451 23235685 24 18410852170183304000 23402655 69 18195226842820668589 23552423 10 18045228145837368814 29004967 10 18261399935618171313 5084963 1 18343864419971378272 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 153.79 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 2012.01.18 319.66 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 88.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 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 2012.01.18 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 0 1 4