39800 1 2 3 4 5 6 7 8 9 10 11 12 16 8 7 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 3 7 4 4 5 6 8 9 10 7 11 12 1 1 2 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 0.8756 -1.1419 -0.5397 -0.3149 -1.8646 1.1449 1.8407 -1.9863 -2.6295 -1.9859 1.5592 2.9214 -1.547 1.6623 -0.6054 0.7615 -1.1818 1.0252 -0.1149 -1.7999 -0.4004 -1.8001 2.021 -0.1576 -0.0003 -0.0001 0 -0.0002 0.0003 0.0002 0.0002 -0.894 0.0004 0.8945 0.0004 0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00009B7800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.4802 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 16714656 1 18122916579465316276 18185500 45 18124874817921759807 20096714 4 18050288059529852624 21040471 1 18050286964339656832 23552423 10 18188780444221220870 29004967 10 18118969336774059171 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 137.06 2.15 1.81 0.6 0.34 0.1 0 -0.39 0 0.2 0 -0.03 -0.04 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 262.956 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 86.2 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 9 1 -0.09 11 0.15 12 0.15 2 -0.57 3 -0.37 4 0.62 5 0.3 6 -0.14 7 -0.05 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 2 acceptor 5 1 3 4 6 7 rings 7 0 0 0 0 0 0 0 1 1