21792527 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 41 42 43 16 8 8 7 7 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 1 4 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 17 17 18 18 19 19 21 22 23 23 23 24 24 24 7 8 20 43 20 6 7 9 17 23 24 8 10 11 12 20 25 26 15 27 14 28 16 29 14 18 19 30 16 31 32 21 22 21 33 22 34 35 36 37 38 39 40 41 42 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 11 7 28 14 30 13 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 31 32 33 34 35 36 37 38 39 40 41 42 43 -2.0518 -1.9902 -2.4145 -2.4239 6.4674 -3.6869 -1.4506 -3.682 -2.1829 -4.8881 -0.0801 -4.875 2.3588 0.9166 -6.0805 -6.0727 5.0877 3.2822 2.7999 -2.2154 4.6466 4.1643 7.4354 6.9357 -1.2138 -2.9334 -4.933 0.1748 -4.8774 0.6828 -7.0251 -7.0124 2.9558 2.12 5.3245 4.4577 8.4618 7.2883 7.3808 8.028 6.6552 6.543 -2.0062 -1.982 3.9225 2.3465 0.352 0.1245 -0.1908 -0.4535 -1.5038 1.7081 0.453 -0.141 -2.2261 -0.7407 -1.0445 -0.2636 -1.5816 -0.1662 -1.7661 0.5719 2.6518 -1.4788 0.8593 -0.9359 1.4851 1.7864 2.0125 1.4797 0.8925 -3.2519 -2.0876 0.214 -2.1185 -2.7946 1.3984 -2.3109 1.8949 -0.5523 -1.4309 -1.6775 1.548 1.8783 2.1419 4.5621 -0.5018 0.0352 -1.5515 0.3375 0 0.2632 -0.0276 -0.1907 0.7839 0.593 -0.0438 -0.3333 0.1115 0.1502 0.4523 -0.0035 0.0376 -0.0929 0.2791 -0.3854 -0.13 0.2421 -0.1981 0.1727 1.2882 1.5191 0.9403 -0.2539 -0.6874 0.3514 0.6991 -0.1055 -0.2268 0.4632 -0.2925 0.3828 -0.1985 -1.1645 0.6067 0.1121 1.1562 -0.6115 -0.7085 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014C870F00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 76.5402 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.647 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18337946896706239720 10050765 1 18194402191402813618 10411042 1 18196090170060164011 10595046 47 18408886222651363642 10968037 39 18410856585874258739 11045515 52 18114176463126794085 11101153 10 18335706087028705468 11315181 36 18131355237078198835 11524674 6 16200152114135182119 11796584 16 8934997080147764020 12107183 9 17615119993488721890 12166972 35 17749108924106600540 12236239 1 18413108377134841746 12403259 415 18059845165275921312 12788726 201 18260540105057119435 12916748 109 18410013226306727010 13073987 5 18335134238335102298 13402501 40 18272651268143756354 13533116 47 17531517707800682562 14341114 176 18411986845082924270 14347332 77 18337386037357769474 14910302 57 17987535748261846607 14933364 13 18272091608641666330 15537594 2 13830133862925213252 15961568 22 18409172138445300420 16087824 20 18337953382413480349 17844677 252 18410580544389431990 18336668 15 18113620118801432149 18608769 82 18341891926634868226 19377110 9 18114453492627600858 19489759 90 11602536529049989679 19611394 137 18044387255739636539 21033650 10 18120684378077928892 21236236 1 18342176631606424377 21267235 1 18339366361479891915 21304253 13 18272655662729263433 21315763 129 18410573964663227180 21315763 28 18410011019062866938 21315764 268 18411695513631393216 221357 26 18341894100004306024 2297311 6 18412831286944940639 23402539 116 18341891913955934999 23557571 272 18413111636592851053 23559900 14 18270955864094638819 283562 15 18334011654016372747 335352 9 18413385454866634991 34797466 226 17632585976693945260 350125 39 18341894104025090104 3545911 37 18343302565762255026 4073 2 18261396714968518050 4214541 1 18341050731409255970 4325135 7 18342177777745526878 469060 322 16588027866374080365 497634 4 17988650666011191833 5104073 3 18339634522205321402 59755656 215 18202289091388222286 67856867 119 18264774426961556668 9996256 80 18411419493062428586 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 476.06 17.98 2.8 0.77 20.95 2.4 -0.1 -3.74 0.8 -2.59 -0.51 -0.41 0.21 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1017.251 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 266.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 5 6 8 7 3 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 -0.15 11 -0.11 12 -0.15 13 0.03 14 -0.18 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.65 20 0.66 21 -0.15 22 -0.15 23 0.37 24 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.18 43 0.5 5 -0.84 6 0.33 7 0.33 8 0.04 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 5 cation 3 2 3 20 anion 5 1 4 6 7 8 rings 6 13 17 18 19 21 22 rings 6 6 8 10 12 15 16 rings 24 0 0 0 1 1 0 0 1 1