536683 1 2 3 4 5 6 7 8 9 10 11 12 8 7 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 4 5 3 5 12 4 6 7 8 9 10 11 1 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 1.2188 -1.1085 -0.8525 0.5865 0.1557 -0.9463 -1.5271 0.6721 1.0954 0.1422 0.363 -1.8713 -0.2161 -0.5083 0.8563 1.0456 -1.1774 0.9233 1.5826 1.2659 1.8288 -1.6378 -1.9557 -0.9265 0.0635 -0.2002 0.2387 -0.1856 0.0835 1.329 -0.2215 -1.2557 0.3829 1.0776 -0.6566 0.329 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0008306B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.5478 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 139733 1 9151178661726098359 20096714 4 18339368465380604265 21015797 1 9151181947391871553 5943 1 7852738854862436465 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 92.05 1.35 1.27 0.61 0.05 0.01 0.01 0 0.04 -0.05 -0.03 -0.03 -0.02 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 173.455 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 57.4 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 6 1 -0.56 12 0.36 2 -0.9 3 0.27 4 0.28 5 0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 cation 1 2 donor 5 1 2 3 4 5 rings 5 0 0 0 0 0 0 0 1 1