21792527 -OEChem-04262405273D 43 45 0 0 0 0 0 0 0999 V2000 -2.0518 -1.9820 -0.5018 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 3.9225 0.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4145 2.3465 -1.5515 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 0.3520 0.3375 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4674 0.1245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 -0.1908 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4506 -0.4535 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6820 -1.5038 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 1.7081 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8881 0.4530 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 -0.1410 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8750 -2.2261 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 -0.7407 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 -1.0445 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0805 -0.2636 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0727 -1.5816 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 -0.1662 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2822 -1.7661 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 0.5719 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2154 2.6518 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6466 -1.4788 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1643 0.8593 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4354 -0.9359 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9357 1.4851 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 1.7864 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9334 2.0125 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9330 1.4797 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 0.8925 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8774 -3.2519 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6828 -2.0876 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0251 0.2140 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0124 -2.1185 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9558 -2.7946 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 1.3984 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 -2.3109 -0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 1.8949 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4618 -0.5523 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 -1.4309 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3808 -1.6775 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0280 1.5480 0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 1.8783 1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5430 2.1419 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 4.5621 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 20 1 0 0 0 0 2 43 1 0 0 0 0 3 20 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 20 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M CHG 1 4 1 M END > 21792527 > 0.8 > 2 5 6 8 7 3 4 1 > 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 > 5 > 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 > 1 > 0 > 0 > 1 > 1 > 014C870F00000002 > 76.5402 > 35.647 > 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 > 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 > 1017.251 > 266.2 > 2 5 10 $$$$