57399559 -OEChem-04262400363D 54 57 0 1 0 0 0 0 0999 V2000 9.9498 -2.6698 0.1532 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 0.0918 -0.5827 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -1.2540 -0.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 2.7048 -0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4629 -0.1966 1.6031 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7148 -0.9006 2.8739 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8427 -0.5775 -0.5199 N 0 0 2 0 0 0 0 0 0 0 0 0 0.8115 0.7062 -1.2949 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 1.7772 0.9287 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 0.1144 -0.8457 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9432 0.1930 -1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3958 -1.9423 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9492 -1.9127 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 0.7752 -1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2178 -0.3224 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9809 -0.5315 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8259 0.1417 -1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 1.6919 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3522 -0.2766 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1972 0.3966 -1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9603 0.1875 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7724 1.4855 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 2.2608 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1478 -0.4938 1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 0.6392 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 3.5418 1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -0.1632 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 -1.5133 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4332 0.4119 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2877 -2.2885 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5924 -0.3633 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5196 -1.7134 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 0.6045 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2474 1.2461 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 -0.2254 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4741 -2.5484 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0113 -2.4171 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5751 -2.9343 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 -1.4092 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 1.8224 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5187 0.2556 -2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 -0.1010 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5035 -0.8795 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2653 0.3025 -2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6710 0.7549 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0245 0.3980 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3874 3.4081 2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0681 3.9444 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 4.2883 0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -2.0281 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5157 1.4627 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9905 -0.3462 2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2163 -3.3409 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5457 0.0981 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 18 2 0 0 0 0 5 24 1 0 0 0 0 5 52 1 0 0 0 0 6 24 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 42 1 0 0 0 0 9 23 1 0 0 0 0 9 25 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 19 2 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 M END > 57399559 > 1 > 1 16 92 214 151 24 142 48 100 165 184 157 181 191 226 19 77 175 216 55 32 192 190 149 172 217 211 110 200 27 169 117 88 29 99 85 90 198 188 104 36 78 28 115 164 179 101 14 158 6 98 75 141 43 166 197 218 121 91 13 206 210 113 10 139 15 21 183 122 135 60 152 138 222 194 186 119 102 33 161 196 25 46 187 31 47 154 38 219 26 224 220 62 23 140 155 137 124 67 54 107 65 203 103 195 150 112 213 202 180 7 123 73 223 208 71 84 56 132 134 109 3 87 145 39 58 131 170 174 159 225 173 189 20 125 106 127 129 146 207 96 143 108 118 163 34 45 144 74 147 199 83 136 126 66 204 12 148 72 11 5 177 215 49 61 193 128 130 69 153 4 42 18 111 162 8 221 93 86 44 201 133 171 22 35 116 160 205 167 50 120 76 80 30 212 176 168 17 52 185 37 105 41 9 89 156 114 64 82 94 63 40 95 53 81 97 59 68 51 79 57 70 209 2 182 178 > 42 1 -0.18 10 0.28 11 0.37 12 0.37 13 0.28 14 0.3 15 0.1 16 -0.15 17 -0.15 18 0.71 19 0.09 2 -0.08 20 -0.15 21 -0.15 22 -0.05 23 0.05 24 0.63 25 0.33 26 0.18 27 0.05 28 -0.15 29 -0.15 3 -0.56 30 -0.15 31 -0.15 32 0.18 4 -0.57 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.65 50 0.15 51 0.15 52 0.5 53 0.15 54 0.15 6 -0.57 7 -0.84 8 -0.73 9 -0.57 > 8.2 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 1 9 acceptor 3 5 6 24 anion 5 2 9 22 23 25 rings 6 15 16 17 19 20 21 rings 6 27 28 29 30 31 32 rings 6 3 7 10 11 12 13 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 036BD90700000001 > 90.6695 > 60.956 > 10299344 5 14129053716950164317 10429389 143 12895072907670875147 10533779 47 18411710871896484571 10674148 151 17676199170250599744 10692045 39 18410012165349389671 10883706 142 17489873757007686791 10917259 128 15912778185117634755 11456790 92 17846504746621585449 12107183 9 18131350838445949684 12592606 108 18342167895031255350 12758862 56 17967808366544918120 13673619 4 18261105258566595068 13914758 101 16988849379997762637 14118638 360 8430330042510746654 14289278 72 17095527335736439163 14347424 109 17988356066226646512 14444916 359 17822009804813758187 14856354 85 15285359535954423451 15131766 46 15838422805236150672 15183329 4 18411129238581513467 15289351 153 18341604877313314337 15419008 145 18131075888094943609 15776043 110 18411700958869073467 16992752 21 15140958439968100671 17134984 74 17386000634489836026 18608769 82 17458345255773717667 19301679 30 17774162285184143310 19304144 158 14548746084581250389 19315958 150 18335419127858545592 195137 95 14764351513529410947 20105231 36 17749108889404107082 20554085 129 14045740426578566686 20982279 24 18261967236880625762 21130935 74 18198617933225559039 21150785 3 12757147970101232340 21267235 1 17749108889493433460 21585481 151 17603873325556193571 21585482 57 8790591603442400698 21591340 7 17418091040665531015 21781051 124 17385735706798360843 23569917 315 18261955280140482295 25269216 80 16660644017035716510 2838139 119 17846498162896149353 306946 40 12751236970015911411 3178227 256 18413108368761009782 4325135 7 10809341135416061080 437795 160 15123213477531111823 439807 62 18334292047167811262 4516262 110 10879989147822655788 45377200 153 16443356402866166193 5028188 123 14779265315625224599 5381727 24 18201999955033757471 54039377 194 17458067057872598958 5470011 282 17385445406808504454 5719381 82 18040426656791546394 6058803 2 17055812000530847844 6201320 215 17202770285505993697 636775 8 16950287294976732439 6394761 36 18413386544590842668 > 625.84 33.74 2.59 1.6 1.12 1.17 -0.44 -18.51 -11.38 -6.3 -0.73 4.51 0.14 1.9 > 1331.93 > 350.4 > 2 5 10 $$$$