447466 1 2 3 4 5 6 7 8 9 10 11 8 6 6 6 6 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 3 4 6 7 8 9 5 10 11 2 1 2 1 1 1 1 1 1 1 2 3 6 4 10 5 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 -2.3537 1.1359 2.5002 0.0089 -1.2913 1.0939 3.0526 3.0524 2.4672 0.009 -1.2553 0.237 -0.3976 0.2099 0.3239 -0.3731 -1.4838 -0.1152 -0.1143 1.3041 1.4073 -1.4754 0.0004 0.0002 0.0002 -0.0005 -0.0003 0.0008 -0.8867 0.8875 -0.0003 -0.001 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006D3EA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.8305 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 9295288343680228512 14390081 3 18273210923925976288 16714656 1 18412263938828866308 20096714 4 18339642342749981384 29004967 10 16588027896248803832 5460574 1 9295291642183443842 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 97.03 3.37 0.7 0.6 0.16 0.02 0 -0.26 0 0.03 0 0.05 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 170.163 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 63.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 8 1 -0.57 10 0.15 11 0.06 2 -0.29 3 0.14 4 -0.14 5 0.5 6 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 2 1 1 acceptor 1 3 hydrophobe 5 0 0 0 1 1 0 0 1 1