54748913 -OEChem-04162409163D 46 48 0 0 0 0 0 0 0999 V2000 -5.4823 -0.3773 0.6790 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 0.6457 -1.7661 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 -2.7826 1.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 -3.0276 -1.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8455 -1.2816 1.6466 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.6418 0.3479 1.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 -0.9615 -0.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0331 -0.9561 1.1284 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8588 -0.7421 -0.8177 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3189 0.2989 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4299 0.8070 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 -1.1352 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2204 0.0436 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8941 -1.6977 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4704 1.0398 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 2.0441 -1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 -1.8982 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9653 -1.4804 2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 2.2636 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 2.7662 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 -1.3711 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 0.5432 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 -1.1770 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2589 0.8408 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1377 1.5358 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 -2.3685 -2.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4695 2.1308 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 2.8259 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5142 3.1234 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1876 0.6885 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 2.4914 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 -0.7816 2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9468 -1.6296 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6311 -2.4445 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6305 2.8213 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 3.7202 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 -0.4568 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6765 -1.2453 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 1.3539 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 -2.2503 -2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5147 -2.2305 -2.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -3.3928 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 0.9215 -2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3612 2.3987 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 3.6010 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 4.1282 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 24 1 0 0 0 0 2 13 1 0 0 0 0 2 43 1 0 0 0 0 3 14 2 0 0 0 0 4 17 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 23 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 37 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 29 1 0 0 0 0 27 44 1 0 0 0 0 28 29 2 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 M CHG 1 5 -1 M END > 54748913 > 0.8 > 1 194 236 83 94 137 161 125 206 16 99 197 10 233 131 186 163 38 223 100 224 37 82 222 116 179 205 108 228 187 25 81 147 240 104 142 113 219 173 211 35 229 52 117 63 53 12 183 65 210 56 168 128 191 170 209 231 220 176 169 9 221 196 165 73 141 88 129 31 15 234 138 21 124 97 55 41 190 92 181 202 87 188 177 145 14 59 23 207 212 146 44 189 156 19 158 134 84 90 109 160 78 133 98 195 135 171 68 167 50 77 180 60 151 200 74 150 216 238 70 198 95 26 155 48 193 237 230 115 126 130 122 29 153 139 127 241 112 47 239 120 79 7 185 204 22 182 148 140 218 166 6 24 39 4 45 192 27 64 119 36 235 80 208 111 215 33 58 154 227 107 66 49 11 143 17 203 217 101 34 172 106 121 174 136 86 213 105 175 102 75 51 69 28 67 152 144 157 232 2 18 89 226 199 40 5 91 54 103 61 13 123 93 43 8 114 118 159 72 20 57 3 85 132 162 149 164 62 201 214 184 42 225 71 96 32 30 76 178 110 46 > 40 1 1.46 10 0.12 11 0.03 12 0.03 13 0.05 14 0.62 15 -0.15 16 -0.15 17 0.54 18 0.3 19 -0.15 2 -0.53 20 -0.15 21 -0.04 22 0.1 23 -0.14 24 -0.01 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.57 43 0.45 44 0.15 45 0.15 46 0.15 5 -0.82 6 -0.82 7 -0.82 8 -0.48 9 -0.6 > 5 > 12 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 1 9 donor 4 1 5 6 7 anion 6 10 11 15 16 19 20 rings 6 22 24 25 27 28 29 rings 6 8 10 11 12 13 14 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 18 > 034366F100000001 > 106.9885 > 60.989 > 10670039 82 18340498798200463076 11796584 16 11386372504089322354 12403259 118 18338510825184184289 12422481 6 18190175694053349468 12555020 224 8574434193285490593 12596602 18 17967809453203020001 12788726 201 18056464274041862527 12892183 10 18260269620527276239 12925494 130 17838341779161604665 12978246 48 18413387622543796256 13583140 156 17606104096487401559 13782708 43 15502646054158325930 14294032 229 17846494855433345079 14341114 328 18342739628392944917 1454969 45 18201435918099974503 14739800 52 18056176189901488208 14840074 17 18271812354363475405 14849402 71 18186523207580104624 14950920 106 17967525740453441682 14955137 171 18120655730578213582 15003188 33 11167944653808220883 15183329 4 7853568071740485371 19319366 153 18408598188779804130 19377110 9 18411416224222927865 20715895 44 17762894364768029713 20739085 24 17822289059924593388 21302155 148 18343866602121038105 21864079 5 18342174427697247756 22149856 69 17916602960032510283 23559900 14 17909281191300882959 38570 142 18042423464143446420 392239 28 18190192354705952371 44802255 64 16983796205906156484 50009960 94 17320167599089434643 5104073 3 18261399893032800905 6700243 42 16979868784039661726 7808743 9 18202281450261133094 960060 61 10592035860573273122 > 555.48 14.72 3.51 1.56 4.76 0.71 -0.08 6.12 -6.07 -0.82 0.27 -0.4 -0.79 -2.3 > 1199.583 > 305.9 > 2 5 10 $$$$