644102 1 2 3 4 5 6 7 8 9 15 15 8 8 8 8 8 8 8 4 -1 5 -1 6 -1 7 -1 1 1 1 1 2 2 2 2 3 4 5 8 3 6 7 9 1 1 1 2 1 1 1 2 2 5 10 1 2 3 4 5 6 7 8 9 1.4992 -1.4992 0 2.4472 1.5356 -2.4475 -1.5355 1.5358 -1.5356 0 0 0.0002 0.0004 -1.282 0.0004 1.2813 1.2814 -1.2818 -0.0249 -0.0249 -0.7145 -1.2196 0.8003 -1.2196 0.8013 0.8013 0.8007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009D40600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.8369 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.685 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932741 1 18338516442653130916 21040471 1 17821718434052412255 23552423 10 17203609285095305959 24536 1 18410294713514101345 5084963 1 17967252004949788538 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 151.83 3.35 1.19 1.14 0 0 -0.19 0 -0.69 0 0.51 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 263.43 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 99.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 1.37 2 1.37 3 -0.54 4 -1.03 5 -1.03 6 -1.03 7 -1.03 8 -1.03 9 -1.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 4 5 8 anion 4 2 6 7 9 anion 9 0 0 0 0 0 0 0 1 1