53725855 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 13 2 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 15 9 16 8 9 6 13 14 7 8 10 9 11 12 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 6 5 7 8 10 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.6489 -2.5846 2.5461 -1.9723 1.6239 0.6785 -0.5834 1.4059 -1.7631 0.4507 -0.3844 -0.8954 2.4266 1.1894 1.1256 -3.3604 -1.7148 -0.199 -0.661 -0.2582 1.7663 0.6698 0.9065 -0.606 0.0963 0.6134 0.6544 1.9571 1.6491 2.6488 -2.5362 -0.7272 0.2018 -1.0146 -0.4578 1.1761 0.169 0.3776 -0.4617 -0.0162 0.0258 1.4479 -1.5109 -0.4163 0.7868 0.4367 -0.0436 -0.7293 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0333CA9F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 6.4706 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 17822581520710326190 12932741 1 17967812777570912621 14128692 85 18060136535572217612 18185500 45 18198059179444480427 21040471 1 18121779697237660728 23552333 60 17916850430903519599 24536 1 17749109989163381413 29004967 10 18337959986885433522 5084963 1 17988635311392078525 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 156.76 3.24 1.41 0.86 0.67 0.11 -0.05 -0.4 0.43 -0.8 -0.07 0.44 -0.04 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 299.552 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 95.4 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 8 6 14 16 3 4 11 13 5 15 12 7 9 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 13 1 -0.65 13 0.36 14 0.36 15 0.5 16 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.99 6 0.33 7 0.06 8 0.66 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 1 3 8 anion 3 2 4 9 anion 9 1 1 0 0 0 0 1 1 1