4529140 -OEChem-05102405323D 47 50 0 0 0 0 0 0 0999 V2000 3.8617 0.6354 1.1758 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 4.7055 -1.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 4.0271 0.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 -1.2042 -0.5696 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4384 -0.0080 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 1.3924 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 -0.2934 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5494 -1.0005 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 -0.9014 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 2.4093 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6851 -0.7127 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2119 -0.2513 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 -1.1954 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 -1.1357 1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5826 -0.5745 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 -1.0407 1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9742 -0.4796 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1287 -0.6137 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 -0.1207 0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 -2.0375 -0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 3.7757 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4874 -0.9663 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0630 -1.9130 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9060 -1.7383 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7425 0.6062 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2975 -1.6430 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1342 0.7015 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9117 -0.4231 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 1.7296 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 1.4088 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 -2.0099 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 2.0867 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 2.5173 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0937 -1.3918 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -0.3898 -2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 -1.2253 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 -0.2224 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9104 0.6161 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 -2.7805 -1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5448 -0.8818 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7895 -2.5621 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4434 -2.6970 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1514 1.4926 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9030 -2.5186 -0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6124 1.6513 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9953 -0.3489 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 5.5864 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 21 1 0 0 0 0 2 47 1 0 0 0 0 3 21 2 0 0 0 0 4 7 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 3 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 21 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 4529140 > 0.8 > 1 14 15 3 20 12 13 22 21 4 9 6 7 19 16 23 10 17 5 8 11 2 18 > 41 1 -0.08 10 0.06 12 0.04 13 0.23 14 -0.15 15 -0.15 16 -0.15 17 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 5 -0.09 6 0.14 7 0.33 8 -0.18 9 0.03 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 21 anion 5 1 4 7 12 13 rings 6 12 13 19 20 22 23 rings 6 18 24 25 26 27 28 rings 6 9 11 14 15 16 17 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 00451BF400000001 > 80.632 > 40.729 > 10050765 1 18047474710207414979 102385 1 17758121784044062010 10299344 5 15285359513693889451 11315181 36 12612753507011327559 11331351 85 18060418006069968072 11646440 116 18408606954744283968 11719270 70 17131834248677895902 12107698 1 18411417319835428449 12166972 35 18201439211844025041 12236239 1 17489868245525818379 12516196 113 18409728461095053646 12539745 222 17845375445512328282 12645989 146 18411699924499223759 12788726 201 18115018590217423496 13150687 139 10737283520283670600 13383665 225 18266481849378929212 13533116 47 12319469757610351358 13673619 4 17894627063307626157 13685833 64 18272652342212997998 13782708 43 17750809924677511843 13885169 127 18343021065100247075 13914758 101 17917434190016019843 14028597 1 17749662970571614672 14068700 675 18343867710180604257 14170010 4 18343580780352145681 14251764 18 17275103933570127738 14849402 71 18262522631828330877 14955137 171 18412263973183329815 15021287 119 18342736351923741951 15131766 46 16197870714435385336 15183329 4 17603590707553731047 15198563 99 18262522468735670788 15419008 47 17968087625603373797 15439362 3 18122061176826467016 15849732 13 18060699494084185023 15980000 95 18407763633885745156 16087824 20 18194121816402642937 16120349 18 18059848510891875424 18006028 8 18408604751621376094 1813 80 18272385161071604036 18365409 1 17974288720686887925 18681886 176 18342450474437111723 19301679 30 18265610979786743426 20238998 120 18341894082735610704 21033648 29 17917413350533896123 21267235 1 18413390925705501446 21304303 172 18270970046130183680 21365058 113 18259989296533677989 21792961 116 17822286839157949842 23559900 14 18340482391646775739 23569943 247 18195248810671812299 23576562 1 18192439790405889687 249057 25 17988655142321824905 249057 3 18413386562546554927 283562 15 18263646169729292994 3004659 81 18040437694271531438 3103668 31 18116147775427055997 3178227 256 18336558191681908443 4073 2 18339640161065695322 4144715 1 18263084486780746219 4325135 7 12823295697935793683 437815 12 18334577949348247741 5219985 9 18334574629502207796 5486654 2 9007052483245851874 6086070 43 18043785703183790213 6371380 46 18040434421369653155 9663363 56 18408598159173728370 > 563.36 21.45 3.3 1.07 8.93 6.28 -0.01 -13.4 -0.43 -1.91 0.96 -0.39 0.06 0.49 > 1228.066 > 306.5 > 2 5 10 $$$$