36906 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 31 8 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 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 13 14 15 15 15 13 15 8 9 20 7 26 27 5 7 16 17 6 9 8 10 11 18 12 19 13 21 22 23 24 14 25 14 28 29 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 7 3 4 11 18 3 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 31 3.2206 -0.2411 -3.826 -2.1561 -1.1629 0.2186 -2.8885 0.7736 -1.4151 1.0528 -3.6669 2.1265 2.408 2.9345 2.6219 -2.9008 -1.6631 -2.1474 -2.3229 -0.1339 0.5915 -4.2415 -4.3699 -2.995 2.5373 -4.2474 -3.3181 3.9897 3.4106 2.239 1.8586 1.6824 -2.5638 2.1081 0.4422 -0.5945 -0.3878 1.071 -1.6391 -1.9422 0.7472 0.0289 -1.8127 0.5887 -0.6725 2.9441 0.0123 1.2408 1.5368 -2.5162 -3.5578 1.7026 0.5032 -0.5246 -0.6899 -2.7941 2.5579 2.8364 -0.7793 3.7 2.9846 3.2067 -0.1433 0.0688 0.0836 0.8599 0.515 0.2436 -0.357 -0.0333 0.3997 0.2069 -1.1605 -0.3463 -0.1048 -0.3768 0.1444 1.5447 1.4305 -1.0184 0.5237 -0.0792 0.4244 -1.9647 -0.528 -1.6396 -0.5582 -0.7282 0.5839 -0.6175 0.0696 1.1698 -0.5959 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000902A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.6457 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18409452521951152096 10967382 1 18266464200418747336 11471102 20 18193557761934653541 12403260 363 18337939160425497737 13294875 104 17969768705661895218 13380535 76 18411695521661846794 13583140 156 17313094289392372073 13897977 150 18410295825900191937 14250199 8 18341896234339437901 14614273 12 18051702336320479122 14648413 74 18410018749360389202 14897335 6 18411695525909217898 14911166 2 18267878185442020966 15279308 100 18409177605732348430 16945 1 18340217280047082610 18186145 218 18271816678693857369 20281475 54 9727631726254268489 20510252 161 17979924026831105450 20606313 2 18194684765416086558 21029758 11 18124600782477271806 21501502 16 18410007779781975310 21524375 3 18334005116390170283 21639500 275 18337381643800865415 21947302 44 18411976962099380086 22096605 113 18411132550164919773 2334 1 18267592492701670554 23382010 3 18271793675118038905 23402539 116 18055626223217386326 23402655 69 18198902518169996805 23559900 14 18200333103932472468 25 1 18191309282099214967 2748010 2 18339376269631729578 3060560 45 18196931072146182615 474 4 18339080393735222681 58051976 378 18341604975453470959 6333272 397 18336262426937046697 74978 22 18410296908474790562 7832392 63 17764871295169175441 8050 44 18339361984311975360 81228 2 17533517852532308931 84936 182 18201148888770831161 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 292.86 5.93 2.85 0.81 2.67 0.62 0.06 3.81 1.23 -1.18 -0.11 0.46 -0.01 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 622.379 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 166 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 15 19 18 17 14 8 6 11 5 9 10 20 7 3 4 16 13 2 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 -0.15 12 -0.15 13 0.08 14 -0.15 15 0.28 19 0.15 2 0.03 20 0.27 21 0.15 25 0.15 26 0.36 27 0.36 28 0.15 3 -0.99 4 0.18 5 -0.18 7 0.27 8 -0.15 9 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 5 2 5 6 8 9 rings 6 6 8 10 12 13 14 rings 15 1 0 1 0 0 0 0 1 1