8082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 5 6 17 3 4 7 8 5 9 10 6 11 12 13 14 15 16 1 1 1 1 1 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 14 15 16 17 1.4148 -1.4683 -0.7175 -0.7139 0.7408 0.7441 -2.4775 -1.5785 -1.209 -0.7609 -0.7569 -1.2031 0.8004 1.2647 1.2704 0.8036 2.3798 0.0019 -0.002 1.2528 -1.2547 1.2104 -1.2084 -0.0034 -0.0023 2.1403 1.3435 -1.3452 -2.1436 1.2682 2.0872 -2.0838 -1.2657 0.0032 0.2432 -0.2153 0.2192 0.2194 -0.2331 -0.2334 0.2107 -1.3067 -0.1951 1.312 1.3122 -0.1944 -1.3268 0.1628 0.1622 -1.3271 -0.086 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F9200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -5.994 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 18410584980626412214 20096714 4 16754101761623554667 21015797 1 9151173151325203629 21040471 1 18410575071862741965 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 118.5 1.66 1.61 0.65 0 0.04 0.01 -0.03 -0.01 0 0.02 0 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 221.178 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 71.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 4 1 -0.9 17 0.36 5 0.27 6 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 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