7515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 2 8 11 3 4 5 9 6 10 7 12 7 13 14 15 16 17 1 1 1 2 1 1 1 2 1 2 1 1 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 1.9345 0.5536 -0.3556 0.0972 -1.7213 -1.2684 -2.1777 2.9378 -0.0132 0.7789 2.1922 -2.4294 -1.6243 -3.2411 2.7489 3.9164 3.0059 0.5129 0.244 1.2959 -1.074 1.0298 -1.3401 -0.2883 -0.3802 2.3276 -1.9143 1.488 1.8488 -2.3662 -0.4955 -0.6634 0.1093 -1.2841 -0.2122 -0.1105 0.001 -0.1225 0.1003 -0.0232 0.0882 0.2788 0.0118 -0.2166 -0.326 0.187 -0.0345 0.165 1.3196 0.2421 -0.3346 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D5B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.6241 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 10857977 72 18341884246911466248 14325111 11 18411138004857801192 16714656 1 18411139138444207333 18185500 45 18263644141803134966 20645464 45 17918266559152007266 20871998 184 18129946805005151054 21040471 1 18267591216864274965 23552423 10 18187648071655907046 29004967 10 18339087093498816154 369184 2 15985100808185316778 5084963 1 18410855460165195600 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 159.66 3.34 1.4 0.63 2.19 0.05 -0.01 0.18 -0.29 -0.49 0.01 0.01 0.01 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 323.917 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 93.7 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 14 1 -0.87 10 0.15 11 0.4 12 0.15 13 0.15 14 0.15 2 0.1 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.37 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 cation 1 1 donor 6 2 3 4 5 6 7 rings 8 0 0 0 0 0 0 0 1 1