6433109 -OEChem-05082411003D 53 56 0 0 0 0 0 0 0999 V2000 -0.6064 4.5573 -0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2961 1.5578 1.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 2.2169 -0.4196 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 3.2404 0.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 1.3105 -0.5349 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 -0.0700 -0.4035 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8718 -0.2026 0.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 1.9268 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 1.2407 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7621 1.8778 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 3.4856 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 1.5841 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 0.9672 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1576 1.3480 -1.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3328 4.2311 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8405 1.1271 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 -0.5134 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7785 -0.7235 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 2.7273 -2.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 -2.1416 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 -1.0917 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8418 -1.2910 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 -2.4671 1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9363 -2.6665 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0302 -2.7902 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6234 -2.8784 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 -3.2546 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 -4.1630 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 -4.2513 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8733 -4.8937 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 2.8230 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3671 1.0949 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8385 1.4730 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9069 1.3685 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9402 0.6194 -2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 1.0460 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7090 1.5441 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 5.2155 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5185 3.9644 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 4.2639 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 3.4942 -2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 3.0205 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8078 2.7386 -3.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 -0.4907 2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 -0.8471 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 -2.9250 2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5338 -3.2793 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9731 -2.2484 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 -2.4099 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 -4.3254 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0099 -4.6632 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7298 -4.8208 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8974 -5.9626 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 6 18 1 0 0 0 0 7 16 1 0 0 0 0 7 18 2 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 27 2 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 26 29 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 6433109 > 0.8 > 1 224 406 428 419 136 137 352 112 360 403 282 448 148 133 400 300 335 169 347 420 272 107 345 117 456 394 462 266 357 99 92 203 103 182 81 106 118 375 51 101 398 293 465 8 417 423 391 144 307 338 254 350 219 275 83 278 384 263 373 468 355 451 110 243 25 241 135 427 367 326 79 399 418 346 105 387 145 239 111 267 292 265 84 340 72 150 431 415 104 295 376 356 329 296 120 205 16 410 187 446 41 404 271 452 362 18 303 460 332 168 206 439 221 122 397 223 284 463 374 392 288 232 298 94 449 443 459 217 240 358 62 291 366 234 365 70 52 273 455 432 215 67 437 214 257 302 274 283 378 349 59 149 78 5 141 49 71 450 311 268 371 186 396 191 68 331 370 249 228 159 124 304 259 333 139 121 389 226 258 247 100 290 155 315 277 264 438 327 230 385 324 163 237 330 116 177 435 297 380 393 409 115 109 87 74 429 82 320 322 414 430 190 334 323 147 348 321 341 407 60 129 126 48 363 294 319 281 183 151 390 201 211 412 454 31 166 10 165 57 444 440 208 218 426 178 269 91 152 279 88 40 127 305 188 424 134 77 316 354 39 197 229 287 270 248 359 172 7 162 113 64 458 132 416 246 153 464 336 174 66 209 256 238 467 161 351 233 361 164 364 421 200 160 383 445 442 123 328 170 195 343 244 46 55 154 199 157 372 44 14 212 179 310 379 3 245 377 301 4 47 436 196 202 344 65 401 146 37 30 26 317 242 119 143 369 213 276 285 12 309 102 411 97 45 280 192 250 185 231 216 184 220 75 342 9 252 194 128 461 289 42 413 235 158 313 386 24 227 181 388 434 402 6 114 325 425 405 2 222 251 261 262 260 167 337 98 225 466 299 193 204 21 381 353 339 286 207 93 189 61 17 33 433 457 318 180 236 175 314 53 130 63 453 95 441 11 86 382 36 255 54 312 253 69 27 125 38 395 28 73 131 96 22 447 408 368 56 171 140 34 198 142 306 308 89 422 50 85 13 58 19 32 173 90 80 176 76 35 43 15 156 210 20 29 138 108 23 > 39 1 -0.57 10 0.12 11 0.69 12 0.57 13 0.44 14 0.3 15 0.3 16 0.16 17 -0.14 18 0.62 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 -0.15 37 0.15 4 -0.48 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 7 -0.62 8 0.36 9 0.43 > 7 > 7 1 1 acceptor 1 2 acceptor 3 6 7 18 cation 5 3 4 9 10 11 rings 6 17 21 22 23 24 27 rings 6 20 25 26 28 29 30 rings 6 6 7 9 10 16 18 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0062295500000001 > 89.7493 > 35.634 > 10928967 22 18338532939712705394 10940486 97 18263371287654066988 11014199 57 18338510958175891378 11552529 35 18411976945194083896 12218070 45 18264747927910620314 12788726 201 18267035018762914863 13631057 29 18268148837359608276 138480 1 16178759638084926379 14100547 121 18267017267494197513 14866123 147 18269552754583582675 15230672 131 17762622785834130990 15250474 111 18408605872739676886 15297060 5 17697592191571492426 15320294 125 17538554419036435346 15403338 16 16303165126897916715 15484559 13 15293194410357736204 16110190 28 18120083980373875298 16728300 4 18042127562234120139 17818456 19 18338800017868855654 19319366 153 17613721839889169846 20764821 26 17545876032347639518 20775530 9 18265884929342389362 21133410 171 17545262771253262738 21703447 108 17696185194919262985 229767 44 18049997797187769954 23516275 137 17328616941567384370 23559900 14 17407121423487248903 4017518 198 17835793102011304270 463206 1 17975130151961068546 508706 21 18128534864740407854 5265222 85 18051702049211986260 5309563 4 17907858761971829527 5385378 56 17261879845483627553 56633871 153 18412833499338784827 613672 6 18052790801366534495 > 580.74 10.31 7.31 1.46 6.79 1.8 0.28 7.19 -0.63 -6.69 0.49 1.62 -0.47 -4.47 > 1261.711 > 313.3 > 2 5 10 $$$$