54275424 1 2 3 4 5 6 7 8 9 10 17 8 8 6 6 1 1 1 1 1 1 2 3 3 4 4 4 5 5 2 4 5 10 5 6 7 8 9 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 -2.5788 -1.1199 2.4093 0.0154 1.274 0.0009 -0.0042 1.3042 1.313 3.1965 0.3098 -0.5113 0.3564 0.3456 -0.5005 0.9994 0.9851 -1.1473 -1.141 -0.2145 -0.0016 -0.0039 -0.0056 0.0072 0.0039 -0.8733 0.898 -0.8792 0.8913 -0.0074 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033C2D6000000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.7563 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 9223229645804024513 14390081 3 18273210915235808409 16714656 1 18412263926181419157 20096714 4 18410575123381166064 29004967 10 16515689922355893169 5460574 1 9223231849364879457 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 93.03 3.65 0.75 0.59 0.67 0.01 0 -0.45 -0.01 -0.02 0 0.05 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 148.778 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 66.6 Conformer RMSD 7 2011.09.13 0.4 Diverse Conformer ID List 6 2011.09.13 3 9 4 6 8 5 7 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.06 10 0.4 2 -0.22 3 -0.68 4 0.28 5 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 3 acceptor 1 3 donor 5 0 0 0 0 0 0 0 1 1