10553354 -OEChem-05072407233D 68 71 0 1 0 0 0 0 0999 V2000 2.4311 1.3717 1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 -1.2538 1.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7471 -2.8960 -3.1757 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 -0.8911 -2.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 -0.6433 -0.4476 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4481 -0.5309 1.0134 N 0 0 3 0 0 0 0 0 0 0 0 0 -7.5627 0.1852 -0.9667 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 -1.4460 -1.4591 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7011 -0.7186 -1.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 -1.1499 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1512 -0.3353 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8145 1.1179 1.4996 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4852 -0.8620 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 2.0021 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9275 -1.6820 -2.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -2.5143 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0831 -0.8633 2.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 0.0720 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 -1.9243 -1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8158 -3.0423 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6634 -1.1238 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 -2.2168 2.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7765 -0.0598 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 -2.0560 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2353 2.3654 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9179 2.4115 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7723 -0.2488 2.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 -0.0540 2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0394 3.1752 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7220 3.2215 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2827 3.6033 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9454 0.4988 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5958 -1.9264 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7791 1.8094 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2673 2.8419 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0241 1.2152 -1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9029 2.5476 -1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -2.4137 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9087 0.3464 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 -1.1123 -2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 0.3310 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 1.4570 2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4566 -3.2075 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 -0.2351 3.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 0.9084 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2014 -2.6565 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 -4.0959 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1407 -2.6282 2.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 0.6723 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1418 -2.8868 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 2.0622 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2672 2.1227 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2104 0.5752 2.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8902 -1.1155 2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1478 0.7977 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 0.1635 2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 0.7698 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6969 3.4745 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6896 3.5556 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 -3.0466 -3.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9084 4.2344 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1695 -2.6204 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6551 -2.1812 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0848 -2.0985 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2774 2.1014 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1492 3.8748 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5111 0.9326 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2900 3.3363 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 57 1 0 0 0 0 2 21 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 60 1 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 41 1 0 0 0 0 6 27 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 32 1 0 0 0 0 7 36 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 38 1 0 0 0 0 9 13 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 25 2 0 0 0 0 14 26 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 26 30 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 37 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > 10553354 > 1.2 > 24 198 22 241 389 431 65 99 159 155 15 341 369 205 283 270 102 141 29 204 18 401 436 226 412 17 377 149 306 434 392 399 312 35 384 132 249 76 303 314 191 280 338 415 437 185 120 83 428 146 313 315 367 176 81 138 10 404 301 359 180 156 228 252 238 236 276 94 227 397 48 393 327 360 151 174 186 222 331 411 368 203 207 274 320 82 179 89 364 209 55 41 95 365 181 419 309 218 128 310 298 366 70 287 51 422 119 410 136 190 381 26 32 157 177 409 39 61 137 371 277 1 169 79 250 73 378 105 285 126 142 220 242 291 281 38 97 98 103 161 307 108 92 44 279 429 206 163 311 407 370 3 328 435 225 297 402 379 246 64 23 271 129 216 66 144 224 348 388 167 86 351 319 101 284 406 337 162 200 134 425 58 296 266 67 289 322 275 130 290 54 14 199 21 210 109 9 20 213 140 158 344 432 69 325 211 231 247 305 173 80 195 267 423 116 37 354 253 240 117 118 405 124 264 43 154 336 232 235 333 316 391 147 278 160 42 77 122 413 30 166 293 88 317 382 183 335 192 372 237 254 420 251 50 424 84 324 28 375 230 356 139 292 12 85 260 358 294 63 71 112 127 62 107 27 357 262 255 182 308 329 416 376 403 59 170 339 184 323 110 57 165 394 398 19 93 257 418 330 426 111 302 386 374 148 75 332 229 143 340 78 233 427 113 123 385 361 208 223 300 47 318 135 269 193 104 215 268 53 321 115 362 100 217 60 245 239 172 187 91 189 11 196 171 219 178 243 90 380 197 49 430 304 40 121 373 188 342 175 34 168 152 383 265 286 150 343 288 96 350 395 261 349 263 2 256 259 414 145 387 201 5 194 353 299 87 52 46 7 153 106 282 355 400 421 352 408 56 212 396 346 234 125 36 114 133 221 31 334 272 347 4 345 295 417 214 72 45 390 326 164 273 131 25 248 433 202 258 363 33 16 244 74 8 68 6 13 > 57 1 -0.68 10 0.1 11 -0.14 12 0.57 13 -0.14 14 -0.14 15 0.66 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.37 28 0.28 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.41 33 0.37 34 -0.15 35 -0.15 36 0.16 37 -0.15 4 -0.57 41 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 52 0.15 57 0.4 58 0.15 59 0.15 6 -0.84 60 0.5 61 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.62 8 0.43 9 0.14 > 12 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 7 acceptor 3 3 4 15 anion 6 10 11 16 17 20 22 rings 6 13 18 19 21 23 24 rings 6 14 25 26 29 30 31 rings 6 7 32 34 35 36 37 rings > 37 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 00A1080A00000018 > 134.3003 > 71.117 > 10554248 39 18202281364546397119 11505856 67 17403462270185686996 11621639 179 18199194057121109356 12047536 79 18334007268491065172 12522641 126 16415206615687524446 13751561 76 18334293136982060517 13782708 43 8862946048524250825 14068700 675 8213330403038189836 14347424 109 18187075131613797952 14395042 70 17385735707847965724 15064986 96 18271522010442686108 15082195 135 17346606244044573623 15131766 46 18193549197870793844 15183329 4 17417807362170436265 15274700 208 17130407190392138632 15336146 87 18187651245700490940 15350500 55 18409727395584851497 15840311 113 17894344454807513441 21033648 29 18261685822307003799 21362857 166 11671776035999548241 21792938 703 13541884885639901453 21814621 53 17603592911336146089 2260408 40 17168144576475658310 23559900 14 17488763184916607486 397830 11 17821726161241760313 4169191 19 18341900710101971329 439807 62 8502384321113581395 44880568 143 18271244899322332661 504579 68 16200435771361109653 > 723.02 24.32 4.05 2.61 42.29 2.31 1.22 17.6 -3.74 -6.27 0.7 -1.94 -1.46 0.71 > 1556.377 > 394.8 > 2 5 10 $$$$