5620 -OEChem-05062422313D 58 61 0 1 0 0 0 0 0999 V2000 -5.4193 -0.8979 -2.3812 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7185 1.9109 -1.4351 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 1.5755 -0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 0.6861 0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 -2.1302 -0.0996 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 -0.5803 1.8217 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6623 1.2780 -0.2132 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0468 -0.6828 0.0301 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4619 -0.2359 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 -0.2416 1.4674 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3179 1.7076 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9235 1.2652 1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 2.0772 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 3.2678 -1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 -2.6019 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6682 -2.6244 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 2.6490 -1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 -4.0275 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1377 -4.0433 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 -1.4822 2.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 -0.0758 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1275 -0.5283 1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2762 0.0695 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7776 -0.5876 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 1.2797 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8401 -0.0349 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8992 1.8326 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4008 1.1754 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 -0.2115 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 -0.7497 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7233 -0.4762 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 -0.7582 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0601 1.2817 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 2.7938 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 1.5212 2.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 1.8601 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 2.3633 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8316 1.5084 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 3.7561 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6459 4.0138 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 -2.0253 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 -2.6578 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7566 -2.6601 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 -2.0607 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 2.2220 -2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 3.3635 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 -4.3133 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 -4.7402 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7939 -4.7588 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0665 -4.3431 -2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 -2.3342 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -1.8746 3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 -0.9307 3.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 -0.2554 2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -1.6200 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 -1.5299 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4536 1.8022 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3239 2.7768 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 28 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 25 27 2 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 M END > 5620 > 1 > 3 254 237 212 44 429 295 346 180 31 266 425 50 418 25 206 395 336 178 214 259 376 204 281 74 401 47 86 338 382 260 169 264 369 342 280 18 105 194 340 115 400 351 393 334 274 356 108 73 286 327 176 121 192 267 116 320 402 339 309 197 321 359 64 171 268 209 199 348 236 353 397 39 151 368 141 213 173 316 229 92 303 11 95 181 63 265 162 137 296 315 427 300 431 358 119 77 153 416 357 179 190 127 9 269 144 223 335 219 128 76 319 384 419 102 157 60 232 136 21 298 81 207 322 344 235 248 414 326 174 97 202 167 156 189 23 208 404 150 193 430 276 435 311 94 55 314 398 408 308 380 155 318 183 138 67 317 19 134 109 75 394 323 263 233 8 40 305 299 421 287 238 301 90 133 345 332 385 10 205 168 46 370 360 36 83 217 201 283 146 426 381 56 379 239 211 277 154 355 122 37 231 349 140 292 391 415 24 100 216 383 289 258 413 241 279 32 273 255 33 182 72 126 132 30 35 247 20 185 422 147 120 123 284 48 101 396 80 58 125 343 143 29 256 432 87 26 198 99 291 329 170 341 139 252 89 220 71 249 374 41 1 387 354 175 324 392 177 278 218 69 330 111 282 131 312 38 103 242 4 350 118 27 62 34 228 124 325 261 302 372 306 203 270 406 275 142 373 160 227 184 245 12 117 186 45 246 28 187 68 234 333 285 362 98 307 337 51 371 70 328 347 222 191 262 145 2 13 59 272 82 65 188 104 251 113 135 159 96 91 17 389 129 166 361 412 230 313 85 165 210 288 293 378 158 15 294 399 161 42 130 149 200 403 409 52 152 244 352 331 61 148 253 22 375 417 14 84 271 297 163 290 240 195 411 304 112 43 367 16 79 388 215 6 66 224 310 54 410 7 172 221 257 114 49 428 5 196 225 377 110 243 78 106 107 250 226 57 164 53 93 88 > 24 1 -0.18 10 0.3 15 0.27 16 0.27 17 0.28 2 -0.18 20 0.3 21 0.57 22 0.2 23 -0.14 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 0.18 3 -0.56 4 -0.57 5 -0.81 56 0.15 57 0.15 58 0.15 6 -0.66 7 0.28 8 0.27 > 7.8 > 7 1 3 acceptor 1 4 acceptor 1 5 cation 5 3 7 13 14 17 rings 5 5 15 16 18 19 rings 6 23 24 25 26 27 28 rings 6 7 8 9 10 11 12 rings > 28 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 000015F400000003 > 77.0648 > 35.529 > 105312 117 18265627661285934820 10928967 22 11959740351986631549 10930396 42 18192694685128367570 11069576 57 17845092857216253174 11513181 2 18339081463245545901 11720765 8 17973723567562344586 11796584 16 16128366078674537061 13383661 66 16054635182162968783 13533116 47 18059006182475339981 14068700 675 17699856125137520070 14950920 106 8358250467584643317 15082195 135 18341320167993861533 15163728 17 18336278927905972831 15475509 35 11023818496691859109 15537594 2 17632859746367678911 15803439 3 18058183884974150990 15842332 3 17344647941032057059 17138139 8 17417801906834217223 17980427 26 17313933256126024234 19309040 13 18196964156685835029 20721686 124 18188484683925457762 21033648 144 18040999591304130108 21033648 29 14851871578296445813 21860390 5 18186807971726317580 22393880 68 17489866059677348857 23559900 14 17986379006838636747 238 59 18340786870099233850 25222932 49 16198708442714786991 27425 322 18040431084496555179 2838139 119 18115026436811930180 3004659 81 17773026454727934175 312425 83 18265609897475382605 3472631 163 17749387092079636521 34797466 226 18260830359495706053 376196 1 18114464586217058720 44317340 157 18409733920525767209 44802255 64 17905074756592770372 46194498 28 18263926540630298901 5951187 136 17896593999436320717 59682541 52 18128520588975588349 633830 44 18188495662351541489 960060 61 17846490397172758905 > 558.27 12.9 4.1 2.24 17.07 3.18 0.69 -10.87 -7.72 -5.35 -2.53 0.51 0.25 -0.68 > 1165.445 > 319.2 > 2 5 10 $$$$