123834 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 6 6 5 7 6 7 7 5 6 8 9 10 11 12 13 1 1 1 1 2 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 0.3273 0.3271 2.2592 -1.7483 -1.1018 -1.1016 1.038 -2.8308 -1.5526 -1.4586 -1.3233 -1.3222 -1.4591 -1.1647 1.1647 0 0.0002 -1.2096 1.2094 0 0.0002 0.0005 -2.1229 -1.2898 1.2883 2.1231 -0.0561 -0.0554 0.122 0.4091 -0.2126 -0.2134 0.0064 0.2517 1.4879 0.2734 -1.2823 -1.2834 0.2714 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E3BA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.3785 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 18410864260663844468 18185500 45 17907014328487952199 20096714 4 18339925913549348267 21040471 1 18266741272822046341 23552423 10 18260554390039548854 29004967 10 17968386713892421809 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 126.45 2.24 1.37 0.62 0.76 0 -0.01 0 -0.2 -0.36 0.12 -0.1 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 247.797 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 73.7 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 6 1 -0.43 2 -0.43 3 -0.57 5 0.28 6 0.28 7 0.87 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 1 6 1 2 4 5 6 7 rings 7 0 0 0 0 0 0 0 1 1