7362 1 2 3 4 5 6 7 8 9 10 11 8 8 6 6 6 6 6 1 1 1 1 1 1 2 3 3 4 4 5 5 6 7 3 6 7 4 7 5 8 6 9 10 11 1 1 2 2 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 -0.6263 2.6036 0.2861 -0.3439 -1.7326 -1.8522 1.6652 0.1331 -2.5446 -2.6939 1.8989 1.1312 -0.3523 0.1243 -1.0985 -0.8253 0.5449 0.4756 -2.0684 -1.5378 1.2219 1.5538 0.0001 0.0001 0.0001 0 0 -0.0001 -0.0001 -0.0001 0 -0.0001 -0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001CC200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.0251 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18410013242853424551 20096714 4 18409448059480131504 21040471 1 18338517409163359553 23552423 10 18259989283864728438 29004967 10 18338521970339435386 369184 2 15267340712779300446 5460574 1 9223236243116416770 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 132.32 2.84 1.12 0.59 1.35 0.04 0 0.12 0 -0.3 0 -0.03 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 274.267 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 77.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.28 10 0.15 11 0.06 2 -0.57 3 0.05 4 -0.15 5 -0.15 6 -0.01 7 0.59 8 0.15 9 0.15 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 3 1 1 acceptor 1 2 acceptor 5 1 3 4 5 6 rings 7 0 0 0 0 0 0 0 1 1