56460042 -OEChem-05032422443D 50 53 0 0 0 0 0 0 0999 V2000 7.8491 -2.1755 1.4902 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7136 -2.3571 -0.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8583 0.0644 0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 0.1749 -0.1542 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 0.4789 0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3635 -0.4639 -0.1757 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 1.8364 0.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 3.1975 0.9363 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9718 1.4572 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 -0.9480 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 1.5960 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3558 -0.7976 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 0.0281 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 0.6256 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6531 -0.8918 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7213 0.8003 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6987 -0.3284 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2904 0.8897 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 1.9375 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0373 -1.0397 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1054 0.6526 -1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 -1.4004 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6877 1.0198 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7634 -0.2676 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9317 -1.2790 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5059 -0.0677 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0469 -3.2233 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5411 0.4813 -1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 1.5334 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 2.2946 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6977 -0.9975 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 -1.8983 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 2.5572 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 1.6257 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7609 -1.6482 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 -0.8528 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1057 -1.4914 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2380 1.5143 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6706 1.2512 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 -2.3565 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1631 1.9513 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8422 -0.3728 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7985 3.5147 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 3.9116 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6771 -4.0287 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6053 -2.6811 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1422 -3.6632 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6102 0.5336 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3868 -0.2398 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1988 1.4737 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 25 1 0 0 0 0 2 27 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 56460042 > 0.8 > 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 > 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 > 5.2 > 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 > 1 > 3 > 035D830A00000001 > 130.6726 > 45.707 > 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 > 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 > 1169.384 > 300.2 > 2 5 10 $$$$