460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 9 3 9 4 17 4 5 6 7 10 8 11 8 12 13 14 15 16 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 1.8947 -0.0511 0.5722 -0.4043 0.1977 -1.7552 -1.1531 -2.1295 2.8286 0.9001 -2.5209 -1.446 -3.1813 2.7478 2.7479 3.8306 0.9203 -0.3487 -2.3337 -0.0221 -1.0183 1.3216 -0.6705 1.6693 0.6732 0.7292 2.148 -1.4416 2.7152 0.9439 1.333 1.3336 0.2874 -2.3895 -0.0003 0.0005 -0.0001 -0.0003 0.0002 -0.0003 0.0002 0 0 0.0003 -0.0003 0.0005 0.0001 0.9103 -0.9099 -0.0001 0.0007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000001CC00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.0665 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 18410294739310369812 16945 1 18338517563639718437 18185500 45 17904764727655213998 193761 8 17834395618605919777 20645464 45 18060128873661914936 20871998 184 18056485173394461174 21040471 1 18410573955208116292 23552423 10 18191309277672450374 241688 4 16249405463366197915 2748010 2 18338239266949233077 369184 2 18410006645968443128 5084963 1 18202562843601764584 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 173.48 2.97 1.89 0.6 1.74 0.57 0 -0.71 0 -0.41 0 -0.02 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 358.601 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 100 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 3 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 14 1 -0.36 10 0.15 11 0.15 12 0.15 13 0.15 17 0.45 2 -0.53 3 0.08 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 1 acceptor 1 2 donor 6 3 4 5 6 7 8 rings 9 0 0 0 0 0 0 0 1 3