7302 1 2 3 4 5 6 7 8 9 10 11 12 8 8 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 4 5 7 8 6 9 10 11 12 1 1 2 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 0.0343 2.0184 -1.4292 -0.081 -1.3416 0.7991 -2.2701 -1.5364 -0.0696 0.2409 -1.6049 -1.9705 -1.1278 0.0234 0.6742 1.2058 -0.7813 0.0057 1.1923 0.7676 1.499 2.0332 -0.9558 -1.4102 -0.0417 -0.0612 -0.233 0.1869 0.1458 0.0033 0.2353 -1.3207 1.2405 -0.4494 1.1942 -0.4907 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001C8600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.2927 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9150909264207915089 16714656 1 18410582794266564388 20096714 4 18265896860739847492 21015797 1 9005326241115244921 21040471 1 18194118521275607137 29004967 10 18271251615537483203 5943 1 16304239491275714201 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 111.74 1.94 1.21 0.6 0.52 0.06 0.01 -0.06 -0.08 -0.25 0.04 -0.05 0.03 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 221.034 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 68.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 5 1 -0.43 2 -0.57 4 0.06 5 0.28 6 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 2 1 2 acceptor 5 1 3 4 5 6 rings 6 0 0 0 0 0 0 0 1 2