720071 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 32 33 34 35 36 37 38 39 40 7 7 7 7 6 6 6 6 6 6 6 6 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 4 -1 1 1 1 2 2 2 3 4 4 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 5 6 7 3 5 8 7 7 13 25 9 10 11 12 14 26 15 27 16 28 17 29 20 21 18 30 18 31 19 32 19 33 34 35 22 36 23 37 24 38 24 39 40 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 -0.1345 1.8446 1.0546 -1.2795 1.1268 -1.2389 -0.0906 3.2575 -1.2182 -2.3029 4.0055 3.8539 -1.9972 -2.2869 -3.3715 5.3761 5.2244 -3.3634 5.9855 -1.6131 -3.1247 -2.3562 -3.8678 -3.4835 1.4914 -0.3975 -2.3237 3.5678 3.2859 -2.2822 -4.2037 5.9692 5.6994 -4.1943 7.0525 -0.7514 -3.4401 -2.0586 -4.7458 -4.0623 -0.9598 -0.1286 0.8388 0.9935 -1.2117 -1.8693 0.2871 0.054 -2.7708 -1.8274 -0.9638 1.2456 1.754 -3.6512 -2.7078 -0.7868 1.4225 -3.6197 0.4062 1.8593 2.4362 2.6469 3.2237 3.329 -2.1261 -2.8018 -1.1804 -1.9043 2.0531 -4.3593 -2.6933 -1.5776 2.3516 -4.3067 0.5441 1.3561 2.3658 2.7289 3.7548 3.9419 0.2872 0.2591 0.8205 1.3345 -0.0616 0.1124 0.8062 0.0636 -0.9411 1.0008 -0.5125 0.4533 0.4851 -1.1104 0.8314 -0.7022 0.2633 -0.2242 -0.3143 -0.8518 0.9425 -1.7311 0.0631 -1.2737 -0.5013 -1.6508 1.8691 -0.8271 0.9051 -1.9339 1.5292 -1.1522 0.5652 -0.3544 -0.4622 -1.281 1.9813 -2.7725 0.4189 -1.9584 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000AFCC700000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.8605 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.374 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18264773168710127988 10688039 33 18193841663431269079 11045515 52 18121493828493770503 11101153 10 17972887140304644300 11582403 64 17751644234658337971 12160290 23 18195217045429988539 12422481 6 18121253997862386289 12643181 29 18196943167755763822 12788726 201 18262506121557034674 12969540 114 18191578666669641436 13540713 4 18131346445475140848 13583140 156 17822587010016439968 13681431 1 17542498792266856667 13690498 29 18269856336126056262 13947920 24 17896297187558775293 14508225 48 18194956572837989695 14713325 29 18408605863991908727 15463212 79 18113892719800325803 15775530 1 17771882056059162920 17357779 13 18126549344440508287 17492 54 18116689899737088719 17539 30 18339916125635547887 17980427 23 16734127643227118709 1813 80 18048315840485998787 19319366 153 17125660314709749145 19958102 18 18339643343314247455 21033648 144 18343016675886776772 21033648 29 18265040337373165864 21202864 24 18411711975961107001 21307412 95 17699591160173319438 21344244 181 17916584224704754879 21641784 216 18117570736709347188 22182313 1 17917448496747274606 22907989 373 18339919415269305973 23227448 37 18408605855391431468 23559900 14 18129383710040803554 283562 15 18263075672975487898 350125 39 18267875045789389480 3729539 64 17546181709586253134 3759504 43 18340204072922225765 376196 1 17173199899007527669 4058900 60 17979360750803723409 4409770 3 18412821400336693055 469060 322 16950001443828988423 497634 4 17630628892829629336 5104073 3 18412538817843515482 513202 73 18335434468638046483 559249 180 18337108944081274106 57262259 84 18339073916876827295 5969126 39 18269264841097227366 59755656 520 18268997492146659629 633830 44 17699010574377323909 7164475 11 18265336290673205108 7237137 82 18339370768000059372 7399639 24 17769079487304675560 9925002 15 18116165522289464557 9981440 41 16264830962922214560 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.98 10.36 4.86 1.21 18.42 1.27 0.2 -2.9 1.12 -9.53 1.4 -0.92 -0.34 0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1051.996 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 10 6 11 2 1 13 12 9 8 7 4 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.64 10 -0.15 11 -0.15 12 -0.15 13 -0.25 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.26 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.46 40 0.15 5 0.65 6 0.39 7 0.36 8 0.39 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 4 1 3 4 7 cation 5 1 2 3 5 7 rings 6 13 20 21 22 23 24 rings 6 6 9 10 14 15 18 rings 6 8 11 12 16 17 19 rings 24 0 0 0 0 0 0 0 1 1