7962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 2 3 7 8 4 9 10 5 11 12 6 13 14 6 15 16 17 18 19 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 18 19 20 21 -1.0356 -0.3214 -0.3215 1.1579 1.1578 1.8622 -2.4995 -1.0114 -0.414 -0.8009 -0.801 -0.4142 1.648 1.2553 1.2553 1.6478 2.9018 1.8904 -3.0186 -3.0188 -2.59 0 1.2637 -1.2636 1.2615 -1.2616 0 0 0 1.3392 2.1552 -2.1551 -1.3392 2.1451 1.3345 -1.3348 -2.1452 -0.0001 0 0.885 -0.8848 0 -0.326 0.1724 0.1723 -0.2063 -0.2062 0.2831 0.1106 -1.424 1.2635 -0.2492 -0.2493 1.2634 0.2178 -1.2965 -1.2964 0.2181 -0.0632 1.3797 -0.2723 -0.2723 1.2021 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F1A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.6982 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18410859862807224438 18185500 45 18341888589044306951 20096714 4 18339360884821199678 21040471 1 18194682789741673388 23235685 24 18410852200438076576 23552423 10 17973454199971587598 241688 4 17905894677853308584 29004967 10 18335423443561641329 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 144.06 2.57 1.53 0.67 1.03 0 0 0 0.12 -0.38 -0.02 -0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 271.329 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 88.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 0 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 6 1 2 3 4 5 6 rings 7 0 0 0 0 0 0 0 1 1