5325921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 4 9 6 17 9 5 7 10 6 8 9 11 12 13 14 15 16 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 4 1 7 5 10 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.1397 1.3423 2.3339 -1.107 -0.714 0.6004 -2.0531 -1.7017 1.1597 -1.5188 -1.6368 -3.0266 -2.2081 -2.4173 -2.2578 -1.2398 0.7542 -1.4692 1.8601 -0.8978 -0.7522 0.6619 0.747 -1.3203 1.7729 -0.6024 -0.8855 -1.2231 -0.8211 -2.3912 1.6649 1.7603 2.7592 2.6319 -0.3175 0.2871 0.0869 -0.3883 -0.1508 0.0467 0.6581 -0.1746 -0.0476 -1.3946 1.6673 0.6332 0.4866 0.6465 -1.1177 -0.0825 0.317 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051446100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.6805 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 161256 15 18268162026539185348 16945 1 18410573950981766263 21040471 1 17977667511106340661 23552423 10 18187366570803878110 2748010 2 18411695512808233236 29004967 10 17899980735593940187 5084963 1 17917705829248538267 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 167.61 2.5 1.98 0.68 0.3 0.56 0.01 -0.36 0.28 -0.4 0.09 -0.14 -0.06 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 343.903 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 99.3 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 9 1 -0.43 17 0.45 2 -0.53 3 -0.57 4 0.42 5 -0.28 6 0.09 8 0.14 9 0.71 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 donor 1 3 acceptor 5 1 4 5 6 9 rings 9 1 1 0 0 0 0 0 1 2