67034938 -OEChem-03282422183D 49 51 0 1 0 0 0 0 0999 V2000 -7.2804 1.9749 -1.0271 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 0.8566 -1.3425 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 2.7443 0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4789 1.8254 -0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -0.5470 0.1824 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6189 0.4714 0.2602 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 0.5754 -0.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3639 -0.3511 -0.3441 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9986 -1.6791 -0.8235 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2375 0.3268 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4615 -1.4524 -1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -1.5381 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 -0.7674 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 -0.3117 0.2822 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0540 -1.0059 2.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 0.0849 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 -0.2314 1.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2249 -2.3066 -1.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3129 1.6794 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7897 0.2609 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 1.1712 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 -0.9684 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1014 0.8523 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5463 -1.2873 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5018 -0.3770 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 0.3270 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 -2.4126 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8067 1.2977 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 -0.2536 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 -0.8314 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9325 -2.4093 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 -1.8452 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 -2.4259 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2859 -0.5714 -0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3447 -1.4121 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 -1.3400 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5237 -0.3404 2.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -1.8392 2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1641 -0.5794 2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 0.8210 2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1685 -1.6217 -2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 -2.5648 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 -3.2275 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1932 1.5071 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 3.5798 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4323 2.1296 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 -1.7184 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8589 -2.2448 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5549 -0.6393 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 45 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 67034938 > 0.8 > 6 209 363 21 92 284 105 166 307 101 95 340 249 226 157 362 371 181 294 54 199 229 250 197 1 7 161 213 170 267 158 277 247 66 275 107 155 169 43 137 94 263 190 118 280 224 111 309 319 201 300 116 240 327 119 39 58 278 347 311 89 286 139 77 220 235 314 273 215 353 128 334 238 129 221 171 298 253 133 162 97 219 135 142 252 329 227 282 23 296 180 138 239 230 175 291 237 297 63 78 328 109 176 246 151 13 68 344 173 117 195 81 372 308 245 168 231 188 276 186 124 325 202 108 100 45 194 87 57 310 121 242 301 332 110 9 345 152 233 205 260 27 147 20 303 313 85 324 98 37 132 52 122 144 269 271 36 338 254 351 193 114 38 42 14 256 125 55 99 361 22 48 172 93 331 234 223 141 196 354 323 47 210 272 265 76 232 244 279 19 283 106 32 165 185 179 167 285 75 102 83 336 115 236 258 274 103 153 30 164 216 355 339 262 207 40 90 359 112 218 182 131 266 206 192 289 145 290 304 342 84 31 288 86 67 44 149 126 24 225 2 306 143 150 312 10 248 357 337 243 264 191 257 163 88 358 261 15 356 130 127 366 4 228 343 53 302 305 11 326 222 96 315 80 189 46 322 317 208 28 82 318 270 73 370 51 154 156 140 71 333 281 217 50 120 29 12 160 346 177 18 26 198 368 367 330 74 268 241 123 211 349 364 59 350 369 204 3 159 259 183 203 352 295 69 365 70 287 148 72 174 320 113 321 146 200 41 293 251 178 33 16 64 360 56 292 316 299 212 5 34 104 17 214 25 79 60 136 35 8 184 62 134 187 61 341 255 91 65 49 348 335 > 26 1 -0.18 10 0.3 12 0.3 13 0.3 14 0.43 16 0.57 19 0.78 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 3 -0.65 4 -0.57 44 0.4 45 0.5 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 6 -0.66 7 -0.87 8 0.3 > 6.2 > 8 1 2 acceptor 1 4 acceptor 1 7 cation 1 7 donor 3 3 4 19 anion 6 20 21 22 23 24 25 rings 6 5 12 14 15 16 17 rings 6 6 8 9 10 11 13 rings > 25 > 0 > 3 > 0 > 0 > 0 > 1 > 4 > 03FEDF3A00000006 > 63.6988 > 40.596 > 10673678 19 18200595929407198972 10835480 77 18413387618865741157 10906281 52 16660940893395884907 11287383 113 18413672417561478915 11646440 116 17822021895484091625 12236239 1 17967529043926831107 12730499 353 18343869931010706254 12788726 201 15769508551026277635 13533116 47 17060345085113706670 13673619 4 9943532920738470562 14767858 380 16917353649233841202 15183329 4 17917713478854383153 15537594 2 16056876918899420527 15961568 22 18334296483041450988 17349148 13 15863791672970626815 17844677 252 18200884984642159657 17980427 23 16733550567078748662 1813 80 14476960077671556723 19319366 153 17131826539327488478 20157964 124 18343866615200657422 21150785 3 18130777976620489613 21424621 283 17894349947923174153 21521721 280 18272377494307424635 21641784 216 16702036265396719576 220451 1 16773797000591547855 23081809 10 16558754481870932091 23522609 53 16056339305042312579 23559900 14 18343294865276257601 23569914 2 17691632993147812673 23569917 315 16298109778433889899 23569943 247 11671248287587854869 239999 70 18271529706507771902 24771293 8 17822010951401058916 2916195 48 18259982703763789041 300161 21 17821722798635814847 3411729 13 17024604506370815772 34797466 226 18342740711004135295 4072396 5 15791448218968361362 4073 2 18186805806947048043 4340502 62 17846495933138203542 46194498 28 18201441320714977060 5104073 3 17458341889257628665 5385378 56 16515960363614368843 6025842 7 17988926648231256638 6327066 14 18055914536352049592 8509985 295 15140965066944414534 > 483.81 17.54 2.1 1.5 13.65 0.66 -0.28 8.2 3.64 -1.93 0.33 -0.43 -0.68 2.42 > 1006.661 > 273.6 > 2 5 10 $$$$