20861162 -OEChem-05062413353D 65 69 0 1 0 0 0 0 0999 V2000 -3.6138 0.3662 1.6361 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 -2.3722 -1.6584 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 3.0104 0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 -1.0809 1.6673 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9516 1.1430 2.8135 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9745 -1.5744 -1.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4633 0.7921 -0.4615 N 0 0 2 0 0 0 0 0 0 0 0 0 2.7075 1.0196 -0.6517 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 -0.6344 -0.9186 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0602 0.6900 -0.0365 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8818 -0.8150 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2790 -1.3485 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1901 -0.1336 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 1.2382 -1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9980 2.1451 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4671 2.1876 -0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 1.9314 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 1.5551 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.3048 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 0.8237 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 0.6827 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6023 0.9481 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 2.0621 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 1.6950 1.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3598 0.4683 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 -1.6568 -1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4564 -0.6611 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5615 1.9366 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 -2.5393 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 0.9838 -2.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2920 2.4484 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0627 1.9757 -1.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -2.8505 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 -3.0372 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 -3.6711 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 -3.8579 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 -4.1749 1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9128 1.1928 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 -1.3165 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 -1.0218 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3268 -1.8402 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5627 -2.0851 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3233 0.2760 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1699 -0.4148 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 2.3129 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 0.7468 -2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4619 2.7993 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8634 2.5653 0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 0.1186 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7998 3.2288 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6535 1.7139 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0988 1.7044 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 0.3591 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 2.7356 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 2.0953 2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 -2.3143 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 -1.1824 -2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7526 2.3283 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9553 0.6180 -3.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0385 3.2186 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6342 2.3730 -2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 -2.8527 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 -3.9171 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 -4.2609 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 -4.8161 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 33 1 0 0 0 0 3 17 2 0 0 0 0 6 27 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 49 1 0 0 0 0 9 19 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 22 28 2 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 30 2 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 28 31 1 0 0 0 0 28 58 1 0 0 0 0 29 33 1 0 0 0 0 29 34 2 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 34 62 1 0 0 0 0 35 37 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 M END > 20861162 > 1 > 1 269 352 468 463 280 212 104 147 225 156 86 158 398 302 481 189 148 228 369 254 328 376 208 91 14 351 297 482 472 267 119 469 334 408 108 155 235 29 370 312 90 10 39 313 393 153 406 453 168 395 268 180 3 152 115 316 164 22 354 202 293 357 431 170 423 331 222 276 281 206 129 142 396 347 103 320 233 117 459 432 455 30 157 429 61 125 292 174 173 422 405 257 435 436 184 245 450 332 201 171 188 448 447 342 211 384 446 31 434 283 440 250 262 63 415 286 220 49 306 348 444 288 438 244 366 21 8 253 272 2 358 167 203 404 410 378 296 42 38 439 196 20 474 371 340 339 445 166 71 322 6 24 309 325 230 323 414 327 330 78 382 392 215 124 252 477 470 83 123 229 359 55 403 160 223 401 290 128 270 291 307 69 186 324 191 256 317 389 175 298 400 59 50 284 364 169 138 47 242 249 121 258 92 112 363 345 194 341 210 237 428 266 411 43 425 437 145 424 321 259 303 372 46 289 218 214 343 248 383 70 465 65 27 335 251 159 177 200 319 271 478 36 388 461 139 368 95 137 241 381 476 350 85 462 391 17 265 263 356 150 197 394 255 136 106 420 338 430 226 25 192 44 81 28 355 433 236 483 282 151 238 443 182 224 48 199 336 190 240 427 467 326 418 62 7 57 217 277 413 300 485 130 375 460 484 98 475 299 193 26 84 94 373 77 45 5 402 172 100 458 295 260 219 58 379 275 421 163 314 118 353 377 416 146 471 13 449 380 209 361 93 120 141 135 318 344 417 246 144 264 165 456 41 75 243 149 105 176 480 329 278 162 33 221 205 54 67 110 231 385 82 442 387 32 154 349 88 80 51 441 99 96 419 89 12 304 102 390 479 305 337 72 213 346 40 409 311 73 11 227 116 23 15 464 19 74 399 97 308 412 60 134 234 333 374 367 187 161 466 101 247 426 273 122 386 109 18 216 9 79 315 261 274 232 53 126 133 279 301 140 16 207 287 195 131 454 198 4 239 76 111 294 37 52 204 183 113 457 179 397 64 181 360 132 310 35 143 68 473 452 127 114 285 185 365 56 87 178 362 107 66 451 407 34 > 46 1 1.32 10 0.27 13 0.27 14 0.3 15 0.27 17 0.54 18 0.09 19 0.12 2 -0.19 20 -0.01 21 -0.15 22 -0.01 23 -0.15 24 -0.15 25 0.09 26 0.44 27 0.54 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.19 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.65 49 0.37 5 -0.65 53 0.15 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.81 8 -0.73 9 -0.48 > 8.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 5 7 10 11 12 13 rings 6 18 19 20 21 23 24 rings 6 22 25 28 30 31 32 rings 6 29 33 34 35 36 37 rings 7 1 9 19 20 22 25 27 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 013E50EA00000001 > 102.33 > 55.856 > 10165383 225 18413386519860853757 10906281 52 18201453484189024492 11007060 377 18267580389383681656 11135609 187 18411975871610378920 11578080 2 17823718390770614713 12597179 24 17967814916918410947 12660671 118 18053661378917509038 12788726 201 17988650688076989032 13947920 75 16917342611236488157 14394314 77 18412827984490338136 14747281 78 17605828123933593541 14840074 17 18341047419783788136 15183329 4 18342168964641882596 15297060 5 16630523999805162551 15420108 30 17269773316573482313 15439362 3 18116707410155788989 16112460 7 18342461443867968600 20511986 3 17988347187785154821 23559900 14 17631721794070863400 3298306 158 18410009923165490707 3383291 50 17916869152687802822 4015057 19 17202766045708744488 4058900 60 18261674770612391537 4073 2 18194962075314263680 5265222 85 18335980956319217492 550186 7 16588852491367711029 563151 97 18267310832804736664 6036956 94 18410301306769728144 6371380 46 18412256264282075200 6669772 16 17968377828343863819 7226269 152 18202568388515664288 > 719.6 17.08 4.38 1.89 26.19 4.87 -0.36 -15.17 4.45 1.11 -0.86 -2.86 -0.06 -0.5 > 1561.78 > 395.7 > 2 5 10 $$$$