69039834 -OEChem-04242419573D 58 60 0 1 0 0 0 0 0999 V2000 6.4586 1.1055 -0.7348 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 -1.1011 2.6637 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 -0.2324 0.3300 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.0880 -3.2761 1.9022 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0299 1.7397 1.4171 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 -1.6158 0.3689 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2051 0.8105 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 1.7408 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 0.1079 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 2.8656 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 -1.8698 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -1.9430 1.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0745 1.2746 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3469 2.3756 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 -0.7190 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 -2.2430 -1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 -1.7305 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4003 1.6144 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6399 -0.3792 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 0.7877 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 2.1083 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -2.4770 -2.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6255 -1.9645 -1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 2.1770 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 2.8629 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2615 -2.3377 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6032 -3.8373 3.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5157 1.6571 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8624 1.4905 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2319 1.0083 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 -2.3278 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 0.3887 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 1.3891 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 2.2142 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 1.1440 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 3.5364 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 3.4823 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 1.9273 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 -1.6232 -1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -2.3653 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9731 -1.4464 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0462 -3.9097 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 -1.0196 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 2.2451 -2.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 -2.7692 -3.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6748 -1.8561 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 2.3705 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5825 2.6252 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 3.3745 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 3.5697 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 -2.5198 -3.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 -4.3565 3.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 -4.5520 2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 -3.0550 3.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2146 1.4438 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9873 1.7050 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3589 0.9272 1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4076 0.0193 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 4 27 1 0 0 0 0 4 42 1 0 0 0 0 5 24 1 0 0 0 0 5 29 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 14 21 1 0 0 0 0 14 24 2 0 0 0 0 15 19 2 0 0 0 0 15 39 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 17 23 2 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 21 28 2 0 0 0 0 21 44 1 0 0 0 0 22 26 2 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 69039834 > 1 > 1 353 333 253 33 340 186 160 112 203 354 392 235 173 74 52 381 9 80 355 323 263 261 335 212 377 298 399 292 389 205 352 326 254 163 130 242 206 86 49 378 293 169 338 108 82 307 318 314 384 207 315 260 295 317 202 77 171 349 63 78 141 192 72 375 342 291 403 67 93 382 302 119 400 310 185 368 105 209 221 213 38 231 170 124 376 126 122 132 120 232 71 62 57 383 40 148 313 200 274 158 217 264 397 10 98 188 286 194 319 325 3 272 224 164 285 220 283 303 247 181 129 21 196 268 328 101 297 214 404 284 246 139 251 369 266 102 249 372 341 308 60 123 239 271 22 252 250 371 273 131 45 81 365 321 269 25 408 182 48 223 259 394 155 153 179 228 312 215 343 65 245 133 388 275 17 289 288 294 362 127 166 248 111 324 149 282 46 337 304 332 99 145 14 2 73 159 320 115 305 54 144 396 398 107 41 97 309 88 351 290 301 360 26 128 347 146 195 66 76 142 243 13 100 121 406 336 358 193 44 244 296 90 276 278 15 219 174 18 402 257 92 23 125 189 241 136 156 348 197 20 407 201 95 322 359 134 187 373 157 36 379 168 69 147 393 277 137 172 55 4 84 405 227 140 152 190 331 299 287 56 8 85 6 116 113 30 75 138 24 233 198 391 19 385 175 180 135 281 47 361 256 91 165 236 262 16 380 339 5 103 177 79 39 306 240 118 68 374 61 344 110 363 104 161 395 143 83 346 154 42 370 89 51 280 356 386 316 106 258 176 255 114 29 210 238 364 216 357 267 222 7 366 265 226 28 11 387 150 401 229 237 178 70 184 234 27 208 87 327 330 211 204 37 109 12 34 43 183 334 117 390 218 345 162 199 270 300 31 311 96 50 64 191 329 225 350 367 151 53 230 94 279 167 32 59 35 58 > 41 1 -0.19 10 0.14 11 -0.14 12 0.57 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 0.14 26 -0.15 27 0.3 28 -0.15 29 0.17 3 -0.84 30 0.14 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 51 0.15 55 0.15 6 0.57 7 0.37 9 0.1 > 9 > 7 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 6 11 16 17 22 23 26 rings 6 5 14 21 24 28 29 rings 6 9 13 15 18 19 20 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 041D76DA00000001 > 92.0494 > 35.522 > 10074138 170 17970611103699896840 10165383 225 17418104217520070035 11488393 25 17840601292266658663 11578080 2 17058913636943253768 12293681 4 17974563907714834259 12422481 6 18054822656379570491 12788726 201 18124012783894486338 133893 2 17026522964844905362 13583140 156 17391341919499741679 140371 6 17687173610281684852 14713325 29 18201159952849243735 14790565 3 18059581226435110185 14840074 17 18410575059563922685 15274700 242 18261936527979951906 15297060 5 17346883356437128991 17492 54 18267280107372981845 17980427 23 15358279103689545213 19319366 153 18260822657564400611 20600515 1 16888028750687911928 20602899 9 17060345097782135830 21756936 100 18187644743256621946 23419403 2 17406044661515762914 25222932 49 18187936050078423419 3552219 110 16157958514802071962 469060 322 17531234102398431893 5171179 24 17269743994932050640 57527585 103 17464803958836594385 59755656 520 17894630361990169602 6287921 2 17414995747824063735 6669772 16 18336834074426569918 81228 2 18193261104349155016 > 589.3 10.52 4.33 2.44 5.09 1.72 -0.73 -10.32 0.77 -1.8 -0.84 -1.19 3.32 -0.49 > 1255.366 > 329.3 > 2 5 10 $$$$