25241352 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 10 2 11 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 7 6 9 11 12 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.9402 -2.1714 2.2568 -2.2949 1.5837 0.6285 -0.5651 1.3732 -1.751 0.323 -0.8977 -0.3133 2.3394 1.1267 1.4153 -2.9489 1.5231 0.9028 0.7677 -0.3175 -1.8082 -0.7287 -0.8394 0.5731 -0.0728 -0.7942 -1.8785 -0.4726 -1.7671 -2.7089 2.3727 1.3839 -0.9605 0.939 0.7313 -0.9729 -0.0575 -0.316 0.6313 -0.0914 0.0966 -1.3667 0.7467 1.634 -0.7407 -0.196 -0.8398 0.5834 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0181270800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 6.7181 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.712 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 17703220836327714655 137420 1 17035228829130660014 18185500 45 18272652346296501025 20096714 4 18336837475565414435 21040471 1 18267875049904553682 23235685 24 18335148638553324009 24536 1 18262247706354200523 29004967 10 18041565749756103986 5084963 1 17970059152635096835 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 156.76 3.05 1.45 0.94 0.88 0.19 -0.02 -0.46 0.19 -0.71 -0.1 0.21 -0.16 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 299.452 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 95.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 11 13 14 5 12 7 9 6 8 10 4 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 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 2012.05.21 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 2 2 0 0 0 0 2 1 1