22012400 -OEChem-04192410063D 63 66 0 1 0 0 0 0 0999 V2000 3.4033 2.2097 0.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 -0.7051 1.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 2.1486 -2.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 -3.2357 -1.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 -4.6128 -1.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 -1.0858 -0.8264 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5375 1.1576 -0.5665 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6272 -0.0985 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 0.2217 1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 -0.4593 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 1.0748 0.8867 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7667 -0.9159 2.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2163 -1.5959 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 -1.2777 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 0.8248 -0.1283 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6018 2.0253 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 -0.3989 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4777 2.6149 -1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6492 -2.2588 -0.7054 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0857 2.4953 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 -2.0540 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 3.7161 -1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 3.5966 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7757 -0.8823 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 4.2070 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 -3.4837 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6884 -0.9231 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6913 0.3906 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1598 0.3816 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 -1.9298 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0945 0.7312 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1071 -1.5947 2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 -0.2840 2.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0916 -0.9759 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2818 1.1359 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 0.4064 2.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 -0.8021 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 0.4101 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2629 1.3090 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5854 -0.6284 2.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2876 -1.7979 2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7058 -2.5176 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 -1.7852 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9294 -0.4426 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9991 -2.1391 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9695 0.6170 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 3.0015 0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 -0.7775 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 -2.4681 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 2.0329 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 -1.9097 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6147 -2.9637 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4855 4.2010 -2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 3.9775 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 5.0635 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9336 2.6941 -3.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1186 0.8307 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 2.1499 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 -2.9561 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4471 1.7514 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 -4.0530 -2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4832 -2.3670 2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2863 -0.0459 2.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 47 1 0 0 0 0 2 17 2 0 0 0 0 3 18 1 0 0 0 0 3 56 1 0 0 0 0 4 26 1 0 0 0 0 4 61 1 0 0 0 0 5 26 2 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 48 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 58 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 28 2 0 0 0 0 25 55 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 22012400 > 1.2 > 1 387 124 467 379 330 59 264 327 165 441 113 278 229 382 290 184 31 470 243 115 311 248 47 381 295 188 412 156 445 136 291 160 448 476 209 49 422 360 169 435 227 313 126 150 90 331 23 94 451 261 414 125 442 271 176 236 99 419 363 114 367 72 472 86 48 431 397 103 394 32 347 185 362 449 439 172 371 163 350 377 128 194 242 366 284 453 239 116 118 148 83 388 413 407 45 93 180 256 345 286 297 444 2 402 77 250 343 158 6 354 369 161 140 257 274 106 178 400 206 373 29 332 314 251 461 348 95 424 109 79 342 296 374 50 372 166 457 53 474 226 391 123 294 4 105 111 167 38 475 336 309 315 153 292 411 52 54 181 135 452 224 51 426 107 428 112 110 268 231 238 421 204 324 127 16 119 189 339 383 418 281 56 443 358 202 468 293 241 187 164 197 39 232 427 35 301 108 279 173 3 318 266 17 403 228 316 25 433 272 14 162 157 335 36 203 338 299 144 459 222 466 344 89 471 179 376 46 273 249 98 138 329 177 333 198 458 7 174 375 183 92 100 42 298 66 168 287 323 215 447 465 303 143 252 133 410 258 405 437 285 96 384 463 355 454 304 218 263 225 84 240 152 237 201 408 30 5 104 41 85 306 356 396 401 26 220 211 328 195 132 76 122 399 171 37 246 409 420 223 423 217 154 434 87 175 63 469 364 349 155 71 219 416 82 305 359 404 351 337 151 64 21 357 61 370 22 253 300 43 205 182 341 9 55 208 78 8 398 149 282 74 33 389 234 312 230 417 280 27 450 321 199 200 276 288 247 213 325 390 91 145 142 432 436 446 147 283 186 259 235 270 393 326 20 340 221 456 430 319 13 216 146 262 117 380 265 88 462 302 385 62 40 438 44 18 473 245 139 130 334 307 207 395 269 406 121 260 267 460 60 67 455 193 214 170 365 34 73 120 58 255 429 392 317 57 137 415 289 68 102 353 159 141 440 320 81 12 65 97 129 134 346 386 70 190 191 464 368 322 24 192 210 19 80 310 244 101 352 69 75 275 196 277 425 308 233 361 10 378 28 212 11 131 254 15 > 40 1 -0.68 11 0.28 15 0.2 16 -0.14 17 0.57 18 0.08 19 0.36 2 -0.57 20 -0.15 21 0.18 22 -0.15 23 -0.15 24 -0.18 25 -0.15 26 0.66 28 -0.3 29 -0.15 3 -0.53 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.65 47 0.4 48 0.37 5 -0.57 50 0.15 53 0.15 54 0.15 55 0.15 56 0.45 57 0.15 58 0.27 59 0.15 6 -0.73 60 0.15 61 0.5 62 0.15 63 0.15 7 0.03 > 10.2 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 3 4 5 26 anion 5 7 24 27 28 29 rings 6 16 18 20 22 23 25 rings 6 27 29 30 31 32 33 rings 6 8 9 10 12 13 14 rings > 33 > 0 > 3 > 0 > 0 > 0 > 1 > 6 > 014FE1F000000001 > 67.4606 > 71.201 > 10190108 129 18043264443670881194 11763715 3 16589161403254761476 12156800 1 17977698353335488141 12422481 6 18271530801317620282 12633257 1 17775278404506623056 12788726 201 18335416868694873808 13140716 1 18267009726054170506 14117953 113 18411692206675290183 14840074 17 18411139125918105762 14955137 171 18337399321960284089 15444296 8 16805602521697406437 15775530 1 17619625787432813143 15815584 197 18339932515410695599 16110190 28 18339077202653298792 17974551 9 17273120534847137634 1813 80 18114177553847942516 19319366 153 17392216400157779093 20511986 3 13182729313362872494 20600515 1 17775009036884438329 20739085 24 18338814393309382025 21033648 29 18059564819511548107 22182313 1 18056473951082461454 238918 7 18271803463206504094 25223398 141 18265610980081376108 2818148 4 17901108834613800247 469060 322 17458911410157863408 508180 173 17902187322735307365 513202 73 18190462658388862818 5171179 24 17624696756683022527 7097593 13 17977939408379821446 > 639.82 11.44 4.81 2.12 5.91 1.48 0.11 -5.95 9.17 -0.98 -2.87 -0.39 -0.32 0.4 > 1379.653 > 348.7 > 2 5 10 $$$$