55300606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 3 3 3 4 4 4 6 6 7 8 8 8 2 5 5 6 8 5 7 10 7 9 11 12 13 14 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1.6921 2.7197 -0.3004 -0.964 0.1683 -1.6823 -2.0738 0.4403 -2.2901 -0.9889 -3.0684 1.0774 -0.2356 1.076 -1.0808 0.0064 0.7821 -1.3637 -0.5392 0.7265 -0.556 2.0248 1.6168 -2.3762 -0.9689 2.0556 2.8844 2.0563 -0.0001 -0.0001 0.0001 0.0002 0.0002 -0.0002 -0.0002 0.0001 -0.0004 0.0002 -0.0003 0.8885 0.001 -0.8894 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 034BD1FE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.7314 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 10857977 72 18411408540436764730 16714656 1 18340206276082101934 18185500 45 18408605850927295014 21040471 1 17257933693612777252 23552423 10 18118121613203412285 29004967 10 18408891736682496522 369184 2 16225768493178668906 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 152.65 2.87 1.73 0.6 1.06 0.75 0 -0.54 0 0.04 0 0 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 298.773 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 94 Conformer RMSD 7 2012.01.18 0.4 Diverse Conformer ID List 6 2012.01.18 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 0.18 10 0.37 11 0.15 2 -0.5 3 -0.47 4 -0.54 5 0.44 6 -0.04 7 -0.04 8 0.3 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 4 donor 5 3 4 5 6 7 rings 8 0 0 0 0 0 0 0 1 3