104822 1 2 3 4 5 6 7 8 9 10 11 12 13 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 6 5 6 13 3 4 7 8 5 9 6 10 11 12 1 1 1 1 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 -0.0009 0.001 1.2672 -1.2663 1.1956 -1.1966 0.0014 0.0015 2.2283 -2.2268 2.0695 -2.0714 -0.0016 -1.3687 1.4775 0.6428 0.6445 -0.6988 -0.6973 2.1222 2.1228 1.1453 1.1483 -1.3374 -1.3347 -2.3807 0.0001 0.0002 -0.0001 -0.0002 -0.0001 0 0.8861 -0.8852 -0.0002 -0.0003 -0.0002 -0.0001 -0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001997600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.2949 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 16714656 1 18338811039092528004 20096714 4 18410858754383908601 21015797 1 9221783788018838788 21040471 1 18410575080421060517 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 118.5 1.66 1.54 0.6 0 0.09 0 -0.03 0 0 0 0 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 234.384 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 68.6 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 11 1 -0.6 10 0.15 11 0.15 12 0.15 13 0.4 2 0.28 3 -0.29 4 -0.29 5 -0.05 6 -0.05 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 cation 1 1 donor 6 1 2 3 4 5 6 rings 6 0 0 0 0 0 0 0 1 1