10955815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 8 7 6 6 6 6 6 6 6 1 1 1 1 1 2 2 3 4 4 5 5 5 6 7 8 8 9 6 4 14 10 6 8 7 9 10 7 11 9 12 13 1 1 1 3 2 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -2.4685 -2.8527 3.7296 -1.5302 1.1963 -1.1043 0.2589 -0.5928 0.7704 2.5935 0.5998 -0.9085 1.4889 -2.9415 2.2744 -0.9693 0.4963 -0.6376 -0.0471 0.6906 0.9859 -1.6706 -1.3753 0.2527 2.0196 -2.7107 -2.1916 -1.9378 -0.0013 0.0013 0.0003 -0.0001 -0.0001 0.0007 0.0008 -0.0008 -0.0009 0.0001 0.0012 -0.0012 -0.0014 0.0008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A72C2700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.5909 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 11206711 2 18411976979427066125 12932764 1 17561073731205692446 13380535 21 18267877077023609365 13380535 76 18266735784022510701 14325111 11 18410856534286834112 14897335 6 18266453209513300637 16945 1 18338517546465182471 193761 8 18194401083000460423 20871998 184 18200318839180361879 21040471 1 18266458715539898849 21501502 16 18265889168585386635 23402539 116 18342165722067765423 23402655 69 18197480850215797909 23552423 10 18189618254638044274 23559900 14 18201159850713650262 2748010 2 18267593411603138863 5084963 1 18130509733456894248 53812653 166 18271522013767417257 6333449 129 18412823564625663717 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 206.88 4.54 2.09 0.63 1.74 0.14 0 -2.49 0 -1.28 0 -0.1 -0.06 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 411.873 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 124.9 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 14 1 -0.08 10 0.48 11 0.15 12 0.15 13 0.15 14 0.45 2 -0.53 3 -0.56 4 0.08 5 0.07 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 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 hydrophobe 1 2 donor 1 3 acceptor 6 4 5 6 7 8 9 rings 10 0 0 0 0 0 0 0 1 3