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-6.0469 -7.5411 2.7849 3.6176 2.6977 3.1731 0.7609 1.3985 1.211 1.8449 5.1057 5.238 7.6706 -3.1093 -5.1631 8.8422 -3.7985 -2.2539 -6.6771 -6.6053 -5.1422 -8.6102 -7.3868 -7.1988 -2.1755 -2.3571 0.0644 0.1749 0.4789 -0.4639 1.8364 3.1975 1.4572 -0.948 -0.7976 1.596 0.0281 0.6256 -0.8918 0.8003 -0.3284 0.8897 1.9375 -1.0397 0.6526 -1.4004 1.0198 -0.2676 -1.279 -0.0677 -3.2233 0.4813 1.5334 2.2946 -0.9975 -1.8983 -1.6482 -0.8528 2.5572 1.6257 -1.4914 1.5143 1.2512 -2.3565 1.9513 -0.3728 3.5147 3.9116 -4.0287 -2.6811 -3.6632 0.5336 -0.2398 1.4737 1.4902 -0.5866 0.1515 -0.1542 0.0281 -0.1757 0.482 0.9363 -0.4443 0.2318 -0.3618 0.3232 -0.2423 0.1166 0.5741 -1.1492 -0.0939 0.278 0.5539 0.4836 -1.2394 -0.3779 0.3602 -0.4233 -0.2985 0.071 0.4964 -1.0299 -1.5227 -0.1523 1.3261 -0.1278 -0.0085 -1.4565 0.0369 1.4031 1.2975 -1.8103 -1.9479 -0.6698 0.6552 -0.5054 0.5029 1.1508 0.1093 1.2659 0.9279 -0.8071 -1.8388 -1.3402 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035D830A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 130.6726 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.707 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17489579079153561834 10299344 5 18333452045172973998 10411042 1 18198060490628161799 10595046 47 18408889534176604780 106641 1 12319448918671792653 11135926 11 18409442554050009231 11315181 36 18411986875316565473 11524674 6 16271928229075174167 11646440 116 16559033792373841642 11719270 70 18343581816173221230 11963148 33 18342172284995059222 11991303 11 15213596623511830978 12166972 35 18113902705599932356 12236239 1 18333170557564445692 12516196 113 17632578236767472856 13288520 33 18342740732642716421 13533116 47 18040433266687809186 13631057 29 18413671322634839043 13673619 4 17846500369770439585 13782708 43 17704067430153137894 13862211 1 18408885131766431202 13914758 101 17240480269387903396 14068700 675 18413390959733515065 14251764 18 18408608046188437132 15183329 4 18411142428906088260 15419008 47 17203887449143264776 1577012 14 18334019372220322484 16087824 20 18269275674224137873 18681886 176 18341328989587538736 18927931 339 18131914875622170093 19427546 20 18409732829420016493 20028762 73 18336826404137537162 21033648 29 13407367351642440932 21130935 74 18341047407949140242 21267235 1 18341056315130582227 21315759 40 18187087243827715252 22224240 67 15482666879724654876 23035841 295 18412826880187110659 23081809 10 18187091629174278460 23522609 53 18118996679117062764 23559900 14 18268985552649643769 249057 25 18260842483708893908 3004659 81 18334291002557094577 335352 9 18413666916932122005 3411729 13 17916293022503214776 3418910 222 17632301203309862424 34797466 226 17131837577957719788 350125 39 18413389838815310772 397830 11 16199570520366933914 4073 2 17894918472253684882 4098825 35 17385997321872350485 4325135 7 18409169900708693156 44802255 64 17168412802518101863 5104073 3 18059579134484785648 5283156 175 18335138670303254794 559249 180 18411698807723453879 59755656 215 18131073718497681142 59755656 520 17530682134661153059 6081469 158 18113894944915372677 9831232 110 18056204571372655350 999808 66 17895767304400784299 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 541.45 24.18 2.47 0.97 16.45 0.58 0 10.6 1.67 -2.9 -0.71 0.89 -0.02 -2.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1169.384 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.2 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 33 51 10 37 14 49 31 52 12 35 16 45 15 43 47 9 20 40 24 11 17 3 42 38 4 48 26 8 13 39 21 6 30 28 19 2 23 27 44 18 5 46 29 34 7 50 22 32 25 36 41 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.18 10 0.37 11 0.37 12 0.37 13 0.1 14 0.72 15 -0.15 16 -0.15 17 0.31 19 0.41 2 -0.36 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.28 28 0.28 3 -0.36 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.4 44 0.4 5 -0.84 6 -0.62 7 -0.62 8 -0.9 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 8 donor 4 5 6 7 14 cation 6 13 15 16 20 21 24 rings 6 17 18 22 23 25 26 rings 6 4 5 9 10 11 12 rings 6 6 7 14 17 18 19 rings 28 0 0 0 0 0 0 0 1 3