3083585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 7 8 9 9 10 10 11 12 12 13 6 19 7 20 8 21 5 6 8 7 9 10 11 12 13 14 11 15 16 13 17 18 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.66 -2.7828 2.6918 0.3877 -0.5015 -0.1338 -1.8861 1.7723 0.02 -1.5121 -2.3866 2.2728 1.3983 -0.6135 -1.9114 -3.459 3.3433 1.7892 1.5974 -2.3988 3.5893 -2.7394 1.5719 -1.0982 -0.3239 0.777 -1.628 0.5416 -0.0884 2.081 -1.8433 -0.7606 1.2139 2.2965 2.9632 -2.8542 -0.937 1.4023 3.31 -2.4951 2.355 -0.724 0 -0.0004 -0.0004 0 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0 -0.0161 0 0.0001 -0.0009 -0.0037 0.0002 0.423 -0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F0D4100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.9271 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.409 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18194682566387458789 11206711 2 18193841671978603325 12423570 1 17605002407263506533 12524768 44 17905610256349866422 13140716 1 18410573972303557456 13380535 76 17979347882922740758 16945 1 18338797788933809829 193761 8 18266740370852390983 19973954 147 18266179607079618789 20588541 1 18193279593871751237 21040471 1 18266741461890453504 21501502 16 18338799042927214165 2334 1 18338517555091942884 23463225 33 18335417916112980010 23552423 10 18118684567552079628 23559900 14 18126583421550552204 241688 4 17257935892572690673 2748010 2 18410575119054524396 2897 32 18193275410531484892 5084963 1 18059015106620919507 528886 8 18339356366468196625 66348 1 18410573972277105272 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 249.93 3.41 2.72 0.59 0.16 0.45 0 -0.49 0 -0.13 0 0 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 556.23 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 133.5 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 19 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.45 2 -0.53 20 0.45 21 0.45 3 -0.53 6 0.08 7 0.08 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 donor 1 3 donor 6 4 5 6 7 10 11 rings 6 4 5 8 9 12 13 rings 13 0 0 0 0 0 0 0 1 38