57183239 -OEChem-04252404193D 42 44 0 0 0 0 0 0 0999 V2000 -3.3539 1.6845 -0.7625 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5668 3.4877 1.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4769 2.6968 -0.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6323 -0.5602 -0.2767 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9839 -0.5707 0.3187 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0272 -0.9193 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8907 0.3183 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 -1.4822 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 1.3531 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 -1.0490 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2555 -1.9773 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9023 -2.8440 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 -3.3391 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8725 -3.7724 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 -1.5261 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0093 1.4376 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1536 0.1687 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 0.1253 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 2.5515 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5806 -0.3250 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1015 2.3041 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4376 -0.2450 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3612 1.8702 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5293 0.6126 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3576 -1.4109 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1874 -1.6109 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5890 0.7954 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9310 -0.0027 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 0.4123 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8062 1.7266 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1414 0.8874 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0949 0.0204 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9176 -3.2252 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 -4.0776 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 -4.8328 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 -2.2326 0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 0.3793 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9777 3.2874 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5803 -1.2254 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2199 2.5255 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5167 0.2922 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1342 4.2727 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 42 1 0 0 0 0 3 19 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 29 1 0 0 0 0 5 17 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 19 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 20 2 3 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 57183239 > 0.8 > 2 97 103 149 59 114 19 58 84 107 16 113 80 106 133 150 28 23 158 6 154 82 64 92 63 45 57 136 44 129 109 72 70 14 60 83 105 33 89 131 85 152 67 100 94 120 147 37 9 115 8 123 47 139 99 104 65 148 135 111 112 79 15 20 54 36 21 155 66 71 88 17 35 140 96 93 77 145 24 141 3 125 142 39 108 110 51 146 40 116 5 55 25 27 62 46 122 90 126 7 13 132 157 49 101 53 156 61 41 121 22 18 32 11 48 10 130 30 38 56 52 95 43 73 87 68 34 50 4 74 31 127 143 128 144 151 69 1 78 134 102 12 86 124 118 91 75 137 29 119 42 81 153 76 138 26 98 117 > 35 1 -0.08 10 -0.15 11 0.03 12 -0.15 13 -0.15 14 -0.15 15 -0.18 16 0.04 17 0.23 18 0.33 19 0.66 2 -0.65 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 29 0.4 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.5 5 -0.57 6 0.37 8 0.1 9 0.06 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 3 2 3 19 anion 5 1 5 16 17 18 rings 6 16 17 21 22 23 24 rings 6 8 10 11 12 13 14 rings > 24 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 03688C0700000002 > 61.6714 > 45.8 > 10 15 18113620101014556816 10050765 1 18410293627431974114 10411042 1 17689717459804582414 10595046 47 18338797785467413835 10673678 19 18413112753606302546 10835480 77 18189332369484230101 11374522 155 18187933936005844725 12730499 353 18337958891569267210 12821665 9 18341044203571130615 13248334 5 18194120721054250178 13540713 4 18265072339385601834 14168556 18 18336269054562636755 14461889 52 17967824838124397851 14556957 393 16701753691013817784 14565420 104 18260264136234289482 14598715 104 17749379322726866189 14617042 71 18341901762580176241 14931854 50 17846789511738916960 15152005 290 18338236081006853956 15198563 99 17552351499064174974 15475509 35 16009583539803484762 16126227 98 18340206392035617452 17844677 252 18048886200028035151 19427546 62 18408887304519768866 20058555 10 18410292471684377189 20691028 202 18337953519266650604 21521721 280 18341898493186222347 21585481 104 15410353099689042984 22224240 67 18259703406541446459 23389318 12 18342164593409362223 23522609 53 17488473979678570689 23559900 14 18334011654512367985 23569914 2 17245223532533396909 25269216 80 16987990730426019807 270888 7 18410854395672637134 2748736 6 18410565215414087492 2838139 119 18411411805071124998 3246875 12 18335985341433042219 34797466 226 18059017172875021471 3627633 1 17618223253395211934 3918712 181 18342731949382609336 4073 2 18041009401890772715 445580 126 18342167870136651210 5080951 261 16443624727081095987 5104073 3 17970073232345184155 5109719 28 18410301323453102008 5219985 13 18410574024518781438 531348 171 8430304733397242201 56633871 153 11025798721365056672 5718773 13 9223241741044119608 59682541 35 18187092767371942603 59682541 52 16916797254049211174 6327066 14 18339363067360944462 6697151 62 17250586804567898263 9849439 229 18261679263839403286 > 476.06 23.06 4.11 0.79 1.67 0.57 0.03 -25.27 1.61 -7.91 0.43 -0.23 -0.31 1.66 > 1006.027 > 267.2 > 2 5 10 $$$$