4670858 1 2 3 4 5 6 7 8 9 10 11 12 13 8 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 2 12 13 3 4 5 6 7 8 9 10 11 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 -0.0429 0.0013 1.2799 -1.2383 -0.0019 1.3411 1.3298 2.1648 -2.1513 -1.2443 -1.2855 -0.0173 0.6638 1.3483 0.0274 -0.6535 -0.7222 0.0741 -1.6762 -0.7003 -0.1083 -0.225 -1.7462 -0.7735 1.3884 1.9137 -0.1251 0.3563 -0.116 -0.1152 1.4512 0.2707 -1.2099 0.231 0.231 0.2729 -1.209 -1.1158 0.28 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0047458A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.8123 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 8790887380116874826 20096714 4 17400639823320402569 21015797 1 9870589119774686450 5943 1 13000675965574086674 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 76.45 1.45 1.19 0.64 0.02 0.37 0.02 -0.54 -0.09 -0.01 -0.08 0 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 125.052 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 54.2 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 4 1 -0.42 12 0.57 13 0.57 2 0.28 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 3 1 1 acceptor 1 1 donor 3 2 3 4 hydrophobe 4 0 0 0 0 0 0 0 1 1