68465233 -OEChem-04182422303D 44 46 0 1 0 0 0 0 0999 V2000 -2.6350 2.1933 2.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 2.7057 0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4424 -1.8254 1.7323 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 0.8549 -0.9969 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6334 1.1495 -1.8991 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 1.4820 0.2631 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1632 2.4582 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4494 -0.3928 -0.7541 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0531 1.8187 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0044 1.0528 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 -1.5264 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 0.6449 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4673 1.8603 -1.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3439 -0.7128 -1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 2.1993 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 0.6662 1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5362 -2.1856 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 -0.1334 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 -1.9081 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2205 -0.1125 1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 -0.5049 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6467 -3.2266 1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 -2.9490 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 -3.6084 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 0.7300 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0721 2.9439 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 3.2755 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 -0.2646 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 1.5021 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 2.3300 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 -1.6597 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0982 0.0695 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 -0.7992 -2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1601 1.0137 -2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 0.9627 2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8359 -0.4398 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 -1.4041 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 -0.4142 3.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0265 -1.1099 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6701 -3.7485 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 -3.2442 -1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 -4.4179 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4393 2.6447 2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3225 -2.3903 2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 43 1 0 0 0 0 2 15 2 0 0 0 0 3 17 1 0 0 0 0 3 44 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 29 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 19 2 0 0 0 0 12 18 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 68465233 > 0.8 > 1 404 106 209 220 454 297 245 469 100 91 398 464 400 150 158 264 433 315 166 307 371 205 251 413 163 444 379 403 352 192 279 87 186 446 38 343 306 298 311 121 13 252 377 4 179 140 432 470 30 230 283 419 188 339 204 61 154 165 40 181 5 175 273 474 44 268 255 434 256 391 156 281 49 304 63 171 45 257 428 178 137 351 353 3 164 449 314 274 284 427 383 172 418 338 381 167 194 168 450 412 211 145 442 286 228 180 42 265 282 2 296 342 170 48 19 189 112 451 384 321 312 254 227 347 155 237 277 78 24 417 406 397 74 214 173 426 324 445 79 239 411 334 33 401 323 388 82 244 365 336 410 114 447 460 319 250 12 81 302 269 317 235 139 405 430 229 149 303 393 285 152 246 115 17 132 262 213 109 207 117 369 20 376 416 75 375 465 423 65 208 332 325 266 234 249 218 105 47 320 421 116 340 85 468 89 318 452 88 22 224 216 101 122 68 56 259 160 144 467 373 425 455 424 69 330 97 159 197 104 349 196 394 148 225 247 359 190 9 120 212 240 392 54 25 41 92 370 290 368 241 463 253 374 138 72 272 316 345 356 226 378 422 161 83 380 267 37 248 23 232 331 142 50 146 357 34 387 231 203 99 123 458 350 310 15 322 305 219 62 113 390 182 129 238 448 90 466 221 327 337 473 185 395 157 346 110 29 222 193 358 16 333 210 136 355 127 399 64 461 437 124 206 94 292 131 215 126 389 103 21 289 275 438 329 147 128 187 86 415 53 431 471 242 271 141 344 133 278 77 436 125 107 223 76 440 52 176 71 408 10 35 258 276 57 217 28 162 95 27 459 429 293 270 184 382 441 366 420 414 439 364 301 43 288 236 169 263 291 11 295 287 134 402 98 313 300 36 183 108 396 443 130 354 294 199 299 143 80 201 260 96 111 202 118 60 58 348 195 191 200 435 457 198 14 456 280 309 233 119 6 51 66 73 26 93 174 409 59 362 367 8 261 462 7 386 177 67 472 361 32 308 84 151 326 363 328 372 102 18 385 31 335 55 135 341 70 153 46 407 243 360 39 453 > 35 1 -0.65 11 -0.14 12 -0.15 13 -0.3 15 0.66 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 29 0.36 3 -0.53 30 0.15 34 0.27 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.5 44 0.45 5 0.03 6 0.33 7 0.18 8 0.41 9 -0.18 > 6 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 3 1 2 15 anion 5 5 9 10 12 13 rings 6 10 12 16 18 20 21 rings 6 11 17 19 22 23 24 rings > 24 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 0414B25100000001 > 45.9153 > 55.971 > 10366900 7 17630312272046189408 12156800 1 15872870405269920186 12422481 6 17688573980163081074 12553582 1 17907587174151486158 12592029 89 18042392540014982757 12788726 201 18128542746189810309 133893 2 17760919650457991989 14178342 30 18200307719515495413 16752209 62 18412258471520205845 20691752 17 17971756566649866151 20905425 154 17983286037004543614 23419403 2 15619990590682290615 23728640 28 18412536639282668122 35225 105 17486810520921110113 539174 4 17909821038034063353 70251023 43 16327107538090924510 81228 2 18130229384141929857 90525 40 18335427858730155096 > 466.34 5.98 4.04 1.95 3.4 1.84 -0.12 -1.28 -0.63 -2.75 -0.56 -0.02 -0.16 -1.02 > 1009.64 > 255.8 > 2 5 10 $$$$