597 1 2 3 4 5 6 7 8 9 10 11 12 13 8 7 7 7 6 6 6 6 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 8 7 5 7 9 5 12 13 7 8 6 8 10 11 2 1 1 1 1 1 1 1 2 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 2.2134 -0.0595 -2.4422 1.2935 -1.2406 -1.1643 1.2088 0.1908 -0.1331 -2.0223 0.2351 -3.3089 -2.4533 1.1188 0.9816 0.9214 -0.9744 0.2676 -1.0726 0.4056 -1.6478 1.9946 -1.7317 -2.7487 0.3984 1.9332 0.0001 0.0001 0.0001 0 -0.0001 -0.0002 -0.0003 0.0003 0.0003 -0.0003 0.0005 0.0003 0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000025500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.8529 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.644 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18050292771124774654 18185500 45 17618784656774225947 20096714 4 18411138008899586891 21040471 1 18410855490266811876 23552423 10 18260831557200828974 29004967 10 18046354032764039387 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 143.82 2.53 1.58 0.57 0.18 0.43 0 -1.04 0 -0.07 0 0.02 0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 296.736 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 81.6 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 13 1 -0.57 10 0.15 11 0.06 12 0.4 13 0.4 2 -0.54 3 -0.9 4 -0.66 5 0.21 6 -0.14 7 0.84 8 0.38 9 0.37 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 7 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 1 4 donor 6 2 4 5 6 7 8 rings 8 0 0 0 0 0 0 0 1 9