69039765 -OEChem-04232418293D 58 60 0 1 0 0 0 0 0999 V2000 -0.3035 5.5723 1.0578 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3658 -1.4568 -2.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0408 0.3528 -0.1756 N 0 0 3 0 0 0 0 0 0 0 0 0 3.9036 0.2777 -1.9613 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0907 -0.5534 -0.6262 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4126 -0.1070 -0.0970 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0135 -0.5954 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -0.1132 -1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6985 1.6725 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -1.0551 -2.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 -1.2428 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 -0.5222 -1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5653 1.9620 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9235 -1.2570 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6206 2.6992 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6575 -1.3253 1.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 -2.2076 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 3.2781 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 4.0153 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 4.3047 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8976 -2.2816 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 -2.3727 2.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 -3.2551 1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 -0.4275 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 3.5848 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 -3.3375 2.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5095 0.0989 -3.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9671 -2.4431 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0300 -1.5605 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1956 -1.7042 1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0894 0.6562 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 -1.5989 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 -0.7382 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1371 0.8747 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 0.0155 -2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 -0.6604 -3.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 -2.0288 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2977 1.1836 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 2.5288 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 -0.5792 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2446 -2.1631 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 1.0112 -1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 4.8163 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0522 -2.9615 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 -2.4331 3.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 -4.0037 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1101 0.3912 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2043 3.7055 2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6582 4.5050 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9754 2.7868 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -4.1515 3.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4585 -0.4256 -3.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 1.0853 -3.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8587 -0.4802 -3.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9586 -3.2390 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6641 -2.6850 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9528 -0.9392 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8739 -1.5951 2.2353 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 > 69039765 > 1 > 2 214 195 151 134 388 264 283 141 330 119 44 187 68 174 354 265 206 295 379 347 224 337 216 142 230 116 323 410 89 222 105 253 47 154 309 128 411 55 199 209 4 414 324 19 281 234 254 149 117 377 336 182 61 88 227 353 396 226 371 50 137 318 343 252 350 376 241 211 96 193 86 32 113 351 164 274 201 315 20 121 346 228 352 292 223 276 328 79 367 416 290 237 364 163 190 355 408 391 403 114 30 103 168 7 314 339 325 397 366 289 238 70 49 95 258 259 143 158 82 261 60 345 196 120 220 37 34 162 69 184 390 262 334 358 179 229 382 132 340 202 291 320 91 100 109 359 131 161 146 398 342 285 62 400 99 308 301 94 373 104 299 401 185 275 240 368 73 217 406 124 144 219 21 63 147 107 231 300 257 198 393 123 72 255 344 10 310 172 244 363 327 338 122 24 197 331 271 27 87 245 97 78 372 65 159 85 28 173 6 405 169 279 3 335 277 303 112 54 74 357 272 215 160 17 365 329 375 59 311 177 57 263 409 80 46 76 413 23 45 286 407 322 93 42 251 333 192 307 176 212 11 29 243 242 115 232 381 90 321 33 152 399 218 280 92 304 58 326 302 71 370 341 139 1 126 316 268 84 138 207 402 75 236 312 297 210 81 56 130 66 266 374 53 385 233 348 288 313 383 180 404 178 361 298 125 270 269 380 181 36 213 287 166 369 273 170 106 108 386 332 360 189 22 394 349 102 98 67 52 305 38 153 395 306 175 239 362 39 15 260 133 250 129 293 317 13 246 77 319 155 378 5 171 51 156 48 135 26 183 191 204 12 150 205 267 25 16 225 389 127 157 278 384 203 83 200 101 140 208 14 167 35 41 282 186 165 148 387 296 294 43 9 256 412 145 8 247 194 18 415 235 249 136 356 221 188 64 111 284 40 31 110 392 248 118 > 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 > 041D769500000002 > 92.5712 > 35.522 > 10074138 170 17691094077524138953 10906281 52 17406834455079854368 11387372 6 17114645334208789858 11421498 54 18261399940171757446 12058002 1 17539180260158555750 12160290 23 17699841830837486733 12293681 160 18117015449436205262 12549972 3 17608048149673759981 12553582 1 18272932730415011015 12633046 712 18187911873338424703 12788726 201 18339368461206969407 13009979 54 18118394056444752306 133893 2 17621837253366663095 13533116 47 18116418427787650639 13583140 156 18191004889641464431 13726171 33 18270981054115590748 14022347 108 18272373078727525590 14028597 1 18333453136484830098 19319366 153 18114746057088965790 19734167 9 17200804293974204129 21049683 118 15895528848568379073 21120745 212 18266732485894010960 24893989 43 15963243586709833393 266924 1 18189061910829367878 266924 78 16879661201202253510 3052486 1 18198906902967388247 376196 1 17337024262217685224 6086070 43 18339622509451112087 79837 15 17332792860479377097 81228 2 17842251697663477677 86090 222 17320424914284000971 > 589.3 9.1 5.83 2.82 11.24 8.29 0.9 -9.25 1.43 -1.12 -5.08 -2.77 -1.55 -2.7 > 1255.074 > 329.2 > 2 5 10 $$$$