14475583 -OEChem-09042101513D 48 50 0 1 0 0 0 0 0999 V2000 0.1887 0.2516 2.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8224 -2.0615 -1.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 -3.9168 -0.1456 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1899 -0.7937 -0.8668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 -0.4234 -0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4651 -0.7590 1.3025 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 2.7793 0.8495 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 -2.2474 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 -1.8119 0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7683 -1.4345 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 -0.2543 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5218 1.9007 0.3694 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3357 0.1575 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 -1.7330 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8806 2.4007 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2202 0.5063 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 -2.7061 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9084 0.5182 -1.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 1.5451 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0816 1.3078 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6456 1.6712 -1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 2.0581 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4373 0.4685 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6669 1.8546 -0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5031 -0.3208 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7326 1.0653 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1508 -0.0224 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 -3.3066 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5657 -2.1857 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.9531 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5142 1.9026 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 -0.1442 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 2.4398 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 3.4359 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4571 -2.5409 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1639 -0.7176 2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 0.2315 -2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9143 1.6098 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 3.7301 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 2.4915 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 2.2709 -2.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2737 2.9575 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 0.2302 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3465 2.6981 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8251 -1.1660 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2281 1.3077 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5223 -2.6747 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5182 -0.4446 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 1 0 0 0 0 2 47 1 0 0 0 0 3 17 2 0 0 0 0 4 27 1 0 0 0 0 4 48 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 32 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 36 1 0 0 0 0 7 12 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 20 2 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 M END > 14475583 > 1 > 1 338 414 133 187 298 57 351 216 72 199 227 357 153 402 191 4 100 200 271 408 403 288 325 329 337 127 203 395 287 219 41 116 55 311 317 297 31 172 53 49 39 198 255 2 244 246 156 95 358 421 90 309 19 330 159 103 388 367 234 285 392 91 83 165 24 316 54 247 37 256 377 61 214 123 21 52 387 170 347 40 235 33 272 243 64 129 239 293 278 196 401 262 361 218 81 393 134 420 38 192 77 211 335 405 374 23 370 157 225 97 104 212 158 284 177 344 378 132 417 294 169 109 126 266 102 29 163 399 276 381 205 226 204 10 322 112 180 295 415 411 79 149 418 260 380 400 62 89 413 253 85 346 362 130 121 332 275 231 248 78 398 155 106 267 25 117 363 258 36 164 307 147 27 51 9 382 354 98 160 236 412 70 305 289 251 107 114 268 360 113 416 280 137 71 348 328 101 202 333 396 279 238 135 60 42 249 138 5 188 410 120 404 259 224 74 13 59 230 390 152 105 375 254 300 47 315 220 176 352 339 406 261 7 174 281 245 302 66 50 20 30 43 355 145 167 87 341 208 80 292 229 312 327 221 269 286 92 193 201 242 270 384 58 18 194 56 143 128 12 48 186 232 119 419 17 353 359 210 183 356 213 44 409 222 252 111 391 340 206 237 118 379 324 15 144 14 394 82 321 291 110 369 364 148 26 368 290 32 314 217 3 189 96 94 277 76 228 373 422 75 215 250 282 131 190 136 84 372 141 6 264 326 8 323 304 68 318 86 376 273 115 407 209 35 240 175 161 140 197 274 385 331 342 122 185 313 320 371 73 257 365 349 22 65 125 366 171 306 28 181 336 124 88 343 299 241 310 397 108 389 168 184 308 233 173 223 154 319 178 283 46 99 301 350 16 146 296 182 265 303 142 93 139 67 151 263 383 179 69 150 345 11 45 166 195 334 162 34 386 63 207 > 41 1 -0.57 10 -0.18 12 0.33 13 -0.15 14 -0.3 15 0.14 16 0.57 17 0.66 18 -0.15 19 -0.14 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 3 -0.57 32 0.37 35 0.15 36 0.27 37 0.15 38 0.15 39 0.36 4 -0.53 40 0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 48 0.45 5 -0.73 6 0.03 7 -0.99 8 0.18 9 0.36 > 8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 2 3 17 anion 5 6 10 11 13 14 rings 6 11 13 18 20 21 22 rings 6 19 23 24 25 26 27 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 4 > 00DCE13F00000001 > 50.6093 > 66.124 > 10165383 225 18340218474606802889 107951 10 17749107798751348475 11578080 2 16589694661751424175 11595378 159 16009026146708873799 12403259 226 17909266124286556803 12596602 18 15285646533298896655 12769317 202 18339919325154341198 12788726 201 18200308793378671736 13402501 40 18409448081229365677 13642711 20 18270401577170025070 14251751 93 18338225093873940163 14251752 14 18186799163286372160 14251757 17 18338519642467089415 14713325 29 18260837016209653537 15052358 14 18340769256348370412 1601671 61 18408880728987232936 16752209 62 18343301449113034384 17349148 13 17417823875828955368 18186145 218 18129659841154824272 19591789 44 18267865162742366203 20511986 3 13686025237259068989 21033648 29 18339352071801840992 21279426 13 18341055142520075806 23559900 14 18266173933750236898 3004659 81 18334860528833160476 3027735 51 18059021566325696288 3298306 158 18411695482733042582 350125 39 18268994357517164563 4098825 35 17676492761598869964 508706 21 18336261336089668119 5265222 85 18190756400108240500 56616090 163 18335699421449698525 59755656 215 18339360747335085508 633830 44 17632017554050349313 7226269 152 18060135466426229984 7399639 24 16832333083571543992 > 517.23 11.57 3.28 1.47 4.67 1.61 0.01 -3.29 2.47 -0.37 0.32 -0.37 -0.4 1.41 > 1117.748 > 283.4 > 2 5 10 $$$$