13543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 6 6 7 7 4 12 5 4 5 10 8 9 6 7 11 13 14 1 1 2 1 1 1 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -2.6425 0.4179 -0.6864 -2.0138 0.4227 1.6642 2.8378 -1.9643 -2.5905 -0.5882 1.6082 -2.5234 3.7393 2.9374 0.0784 1.3526 -0.6895 -0.1658 0.1269 -0.6607 -0.042 0.7694 -0.9075 -1.6979 -1.7433 -0.7244 -0.6235 1.0374 0.7407 -0.1791 -0.2745 -0.5056 -0.1304 0.0933 0.2556 -1.0699 -1.0644 -0.2009 0.1236 1.276 0.4184 0.2324 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000034E700000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.8292 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.415 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 9439403510502891587 14390081 3 15626218017987529091 16714656 1 18412822465192878038 20096714 4 18269558402206652861 29004967 10 18113618975822782922 5460574 1 9439404644205459078 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 127.34 3.88 0.92 0.7 0.12 0.2 -0.03 -0.29 -0.64 -0.15 0.06 0.22 -0.01 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 232.779 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 80.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 3 13 12 1 11 7 4 10 6 2 8 5 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.68 10 0.37 11 0.15 12 0.4 13 0.15 14 0.15 2 -0.57 3 -0.73 4 0.58 5 0.62 6 -0.14 7 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 7 hydrophobe 7 0 0 0 0 0 0 0 1 2