5356793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 15 10 16 9 10 6 7 11 8 12 9 13 10 14 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 5 6 11 7 13 9 2 1 6 5 12 8 14 10 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -4.0227 4.0231 -3.3636 3.363 -0.6752 0.6752 -1.756 1.7562 -3.1032 3.1031 -0.7841 0.784 -1.6747 1.6752 -4.9398 4.94 -0.922 0.9215 1.2621 -1.2625 0.2605 -0.2599 -0.5313 0.5317 0.071 -0.0711 1.3423 -1.3417 -1.6135 1.6139 -0.5736 0.5728 -0.001 -0.0006 0.0008 0.0009 -0.0002 -0.0001 0.0001 -0.0005 0.0004 0.0001 -0.0003 0.0004 0.0002 -0.0009 -0.0012 -0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051BCF900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 14.8579 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.559 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18344146998933992976 12932764 1 17418082235038302214 14144814 61 18410855447243260058 14325111 11 18410575080373412354 190213 19 17603305959685112935 1986462 14 18335703819311599823 20645477 70 18341613668546925582 22485316 2 18410570690959189799 23402539 116 18202274798121728293 3248919 1 17313112963783366074 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 182.32 7.99 1.05 0.58 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 354.895 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 109 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 10 0.71 11 0.15 12 0.15 13 0.15 14 0.15 15 0.5 16 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.15 6 -0.15 7 -0.14 8 -0.14 9 0.71 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 9 anion 3 2 4 10 anion 10 0 0 0 2 2 0 0 1 1