3301 1 2 3 4 5 6 7 8 9 10 11 12 7 7 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 3 9 10 4 11 12 4 5 6 7 8 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 1.8583 -1.8583 0.5629 -0.5629 0.4896 0.4971 -0.4971 -0.4897 1.9442 2.5995 -1.9441 -2.5996 0.1559 -0.156 -0.5149 0.515 -1.1646 -1.1509 1.1509 1.1646 0.7259 -0.5417 -0.7259 0.5415 -0.0045 -0.0045 0.0045 0.0045 -0.8753 0.8943 0.8944 -0.8754 -0.8452 -0.0555 -0.8451 -0.0555 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000CE500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -7.494 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9223231845001366369 20096714 4 18413107285949209576 21015797 1 9294413132392824864 5460574 1 9223234043850522626 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 72.36 2.24 0.73 0.57 0 0 0 0 -0.01 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 115.675 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 50.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 8 1 -0.99 10 0.36 11 0.36 12 0.36 2 -0.99 3 0.27 4 0.27 9 0.36 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 2012.02.08 4 1 1 cation 1 1 donor 1 2 cation 1 2 donor 4 0 0 0 0 0 0 0 1 1