7741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 4 5 6 6 7 7 8 3 5 14 6 16 17 8 5 6 9 10 7 11 12 8 13 15 1 1 1 1 1 1 2 1 1 1 1 2 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 0.9785 -3.5216 2.2529 -1.1987 0.2499 -2.1191 1.061 2.2972 -1.3695 -1.4396 -1.8975 -1.9559 0.8135 0.6891 3.2286 -3.736 -3.6828 1.0204 0.0561 0.7724 -0.0463 -0.1046 0.0236 -1.1602 -0.5613 0.8219 -0.9352 0.9169 -0.8421 -2.211 1.9848 -1.0412 -0.7697 0.8554 -0.1396 0.1403 0.2078 -0.6801 -0.2939 0.541 -0.0417 0.2662 -1.3301 -1.2778 1.1361 1.1931 -0.0703 -0.2488 0.5308 -0.4176 -0.4716 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001E3D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.632 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 14634870859700304431 14325111 11 18413108377034329103 14390081 3 13902190361651651819 20871998 22 17912086040931241990 21040471 1 18267864067868317718 29004967 10 18187364307313863088 5460574 1 9079115557498278775 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 149.69 4.21 0.98 0.72 3.08 0.03 -0.03 -0.09 0.69 -0.54 0 0.13 0.02 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 299.056 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 88.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 11 10 4 12 3 5 8 6 9 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 0.3 13 0.15 14 0.27 15 0.15 16 0.36 17 0.36 2 -0.99 3 -0.71 4 0.18 5 -0.33 6 0.27 7 -0.15 8 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 cation 1 2 donor 1 3 acceptor 5 1 3 5 7 8 rings 8 0 0 0 0 0 0 0 1 2