645728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 17 5 17 15 12 15 29 5 16 7 8 9 18 10 11 19 20 21 22 23 24 13 25 14 26 13 14 27 28 16 17 30 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 22 23 24 25 26 27 28 29 30 5.7418 1.5938 0.9524 3.6137 4.9294 -4.7181 -3.2285 -5.2708 -5.2847 -2.584 -2.4792 -0.4413 -1.1905 -1.0857 1.8624 3.2974 4.2921 -5.1179 -4.9885 -6.3648 -4.8944 -4.9182 -6.3788 -5.003 -3.1524 -2.9614 -0.7015 -0.5772 1.3483 4.2754 -0.2254 -1.81 0.452 1.097 1.2394 0.2053 0.2706 -0.471 -0.4914 1.5076 -0.906 0.3915 1.568 -0.8455 -0.6135 -0.2261 -1.1424 1.2286 -1.5277 -0.4167 0.0262 -0.0091 -0.4373 -1.5491 2.4339 -1.8798 2.5388 -1.7992 1.3898 -2.223 0.0215 -0.0099 -0.0243 0.008 0.0229 0.01 0.0014 1.279 -1.2417 -0.0122 0.0066 -0.0157 -0.0207 -0.0019 -0.021 -0.0035 0.0015 0.0038 1.3362 1.2973 2.18 -2.1547 -1.2489 -1.2848 -0.0165 0.0172 -0.0313 0.0029 -0.0301 -0.0053 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009DA6000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.1239 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 17775284958647568659 10968037 39 18408886256446463191 11287383 113 17531251689946668833 12107183 9 17619067227120442146 12236239 1 17346599677276609688 13081056 2 18412263926482203364 13288520 33 17775280587088071839 13533116 47 17531236211317343906 13862211 1 18411132537232740007 14123238 8 18411418410092139109 1420 363 18333457538119537171 14251764 18 18272657844762027537 14341114 176 18408610257880089416 15048467 5 17418100884561768521 15196674 1 18338516335284236100 15375358 24 18259987071840526571 17834072 33 17846212288996734285 17834076 25 17132116840260966251 19489759 90 15864067663738194237 200 152 18272647939781374621 20645477 70 18272090440537552422 21267235 1 18410302384758345078 21652331 79 18410011035535932300 2297311 6 18272100361663800372 23402539 116 18343578534691054261 23557571 272 18339647745908881212 23559900 14 18335979865302208584 26918003 58 17894914039878726299 2871803 45 18334009463066002310 3545911 37 18410294714210336150 4214541 1 18410855413031597868 42788 4 18410855460128161796 4325135 7 18272366477409952485 4463277 17 18411700972450170569 474 4 17676776469642251732 474229 33 18410292518823165062 5104073 3 18337390418398160672 5283173 99 17750221526921561717 5374978 207 18409726262219309560 542803 24 16773799194633916688 59755656 215 18337113376429507862 7495541 125 17346309440587824914 77779 3 18411702054459935368 9709674 26 18339648828003412118 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 332.89 13.37 1.43 0.8 4.42 0.17 0.01 -0.91 0.13 0.36 -0.01 -1.04 -0.11 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 690.807 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 191.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 5 14 4 12 13 9 3 7 10 8 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 0.18 10 -0.15 11 -0.15 12 0.12 13 -0.15 14 -0.15 15 0.72 16 0.14 17 -0.11 2 -0.57 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.55 30 0.15 4 -0.23 5 -0.22 6 0.14 7 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 donor 3 6 8 9 hydrophobe 5 1 4 5 16 17 rings 6 7 10 11 12 13 14 rings 17 0 0 0 0 0 0 0 1 2