448477 -OEChem-04192400043D 45 47 0 1 0 0 0 0 0999 V2000 2.5695 1.5154 -0.4529 P 0 0 1 0 0 0 0 0 0 0 0 0 5.5159 0.3290 -0.0913 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 -1.2778 1.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 -4.0132 -0.8135 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -4.2248 0.7989 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 0.2678 0.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 1.7832 -1.7746 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 2.7226 0.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2250 2.4791 -0.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7512 1.5887 0.8922 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8609 -0.7887 0.8734 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7191 -0.1157 -0.8674 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5904 -1.1073 0.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 1.0817 0.5985 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6160 -0.4028 -0.4532 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 2.9259 0.1481 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 3.2506 0.9015 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0069 -2.8598 -0.6136 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4080 -3.1795 -0.1730 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5064 -2.0248 0.5556 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8364 -1.8846 0.5100 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4959 -0.8998 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5835 0.2459 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8506 -1.4561 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 0.6656 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 0.8595 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1247 2.0800 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 2.4400 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9953 -2.2754 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 -3.5023 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8831 -2.6398 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -2.0641 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -0.6143 -1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 -1.3484 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -4.5483 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2941 -4.3719 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 -2.4873 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6835 0.7745 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8844 0.0289 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5201 1.6550 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7984 2.2079 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 2.8656 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 4.2605 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4903 1.5573 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 -1.2597 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 26 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 2 0 0 0 0 2 26 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 18 1 0 0 0 0 4 35 1 0 0 0 0 5 19 1 0 0 0 0 5 36 1 0 0 0 0 6 22 1 0 0 0 0 7 41 1 0 0 0 0 9 27 2 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 23 1 0 0 0 0 14 28 1 0 0 0 0 14 38 1 0 0 0 0 15 24 2 0 0 0 0 15 25 1 0 0 0 0 16 27 1 0 0 0 0 16 28 2 0 0 0 0 17 28 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 25 2 0 0 0 0 24 37 1 0 0 0 0 25 27 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > 448477 > 0.8 > 10 68 458 467 384 270 123 373 207 365 4 281 253 453 256 244 222 67 319 447 409 120 42 176 294 328 154 333 202 71 103 376 229 261 171 35 174 295 255 100 284 403 54 318 178 78 436 98 426 160 316 211 179 347 363 164 83 378 146 119 315 39 17 204 241 157 364 183 228 243 428 272 355 237 296 144 386 402 446 114 6 236 238 449 33 440 366 307 317 194 346 180 21 311 382 404 391 158 380 375 124 111 325 439 430 198 79 167 230 257 463 452 401 466 110 371 305 46 233 133 102 441 254 72 302 360 247 41 326 181 338 19 232 56 121 13 337 142 258 293 220 48 342 266 162 45 356 140 335 31 234 141 369 285 213 226 443 308 432 197 219 101 465 201 357 151 288 24 410 208 279 367 81 292 187 350 349 314 118 47 240 370 300 287 321 122 63 406 38 377 407 361 200 139 251 262 156 339 206 18 282 196 461 299 26 165 148 330 40 434 419 88 115 298 274 135 275 289 451 252 336 116 173 49 36 117 354 324 184 85 450 405 108 242 444 231 150 92 351 227 393 209 131 193 224 80 29 368 277 408 188 107 411 145 218 383 427 421 320 192 7 50 332 84 152 273 348 400 5 126 186 343 352 125 278 28 422 212 128 106 340 32 62 215 217 416 65 358 329 259 73 149 82 30 60 75 199 177 283 87 469 344 263 14 264 379 96 291 182 16 210 8 429 413 246 398 66 44 105 313 417 112 395 161 94 260 1 267 203 57 132 27 58 304 392 462 303 99 394 265 22 331 216 420 425 97 390 77 414 424 34 172 250 185 464 359 59 327 52 147 249 134 438 396 415 64 418 90 166 3 214 190 245 43 189 442 168 55 169 433 353 248 221 25 455 104 388 137 51 271 362 155 109 322 70 20 412 170 143 437 323 74 69 223 456 129 454 175 239 268 191 306 290 235 15 89 269 468 76 9 431 301 195 163 2 86 372 280 381 460 385 95 11 374 136 389 113 225 276 334 153 159 127 399 312 93 138 37 61 341 205 470 91 448 445 53 12 423 435 309 310 397 130 23 459 457 297 387 345 286 > 36 1 1.24 10 -0.77 11 -0.77 12 -0.7 13 0.05 14 -0.53 15 -0.57 16 -0.66 17 -0.85 18 0.28 19 0.28 2 1.24 20 0.54 21 0.28 22 0.28 23 -0.07 24 0.04 25 0.14 27 0.87 28 0.55 3 -0.56 35 0.4 36 0.4 37 0.15 38 0.4 4 -0.68 41 0.5 42 0.4 43 0.4 44 0.5 45 0.5 5 -0.68 6 -0.55 7 -0.77 8 -0.7 9 -0.57 > 7 > 19 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 14 donor 1 16 donor 1 17 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 15 24 cation 4 2 10 11 12 anion 5 13 15 23 24 25 rings 5 3 18 19 20 21 rings 6 14 16 23 25 27 28 rings > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 0006D7DD0000000A > 16.7964 > 96.731 > 10411042 1 17762618790949913107 10693767 8 17411320428403639735 1100329 8 18194684993376342419 11370993 70 18410573972272265829 11513181 2 18129378207402111014 12107183 9 18262789654635359402 12788726 201 17975707391518356702 13583140 156 17345189111802132722 138480 1 17545883728838693923 14117953 113 18261112911581456805 14466204 15 18409444757209554200 14790565 3 18337671906539126312 15256400 18 18410857672737867814 17818456 19 18409731790037287692 19591789 44 17977671136945286683 20511986 3 17968364719972079880 20775438 99 16761940116063765319 21279426 13 18340776936293273238 21796203 349 16468441438368044714 22113638 7 18335702783929589260 23559900 14 18200593717789029800 350125 39 18409169921851246019 484989 97 18191583267339153639 59755656 215 18340771442592128252 6328613 192 18187937239642219140 9981440 41 18334017185528419275 > 500.33 11.25 4.66 0.99 13.5 2.58 0.13 -6.41 1.38 -3.08 -0.26 0.56 -0.1 -0.29 > 1035.042 > 288.7 > 2 5 10 $$$$