4516886 -OEChem-04182423323D 66 69 0 1 0 0 0 0 0999 V2000 3.7670 1.5764 1.6588 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 3.8934 -3.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 1.6444 -2.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 -0.8537 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 1.5822 -0.7361 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 -1.0006 1.2451 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7034 -2.8728 0.2916 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 2.8914 -1.2839 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0818 3.7649 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 3.1791 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1711 1.3082 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 2.3259 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 3.5059 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 2.7122 -2.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4256 0.0206 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 2.1043 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 1.7849 1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 2.9649 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1022 2.3282 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6506 0.1794 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 1.3648 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5620 -0.2348 1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -1.0729 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 2.0728 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4684 0.7913 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 -2.4793 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 -1.7626 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 -1.4022 2.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3057 -2.7476 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 -3.4530 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9246 -1.3374 -1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7355 -4.0619 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 -4.7673 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -2.0827 -2.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8055 -5.0717 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 -3.5720 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7953 -3.2227 -2.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6577 3.3675 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8872 4.7673 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7496 3.9314 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 0.8455 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 2.0748 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 4.1891 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 1.1155 2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 3.2665 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 3.3463 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5149 0.0342 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 0.4139 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4286 2.2623 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 1.1869 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 -1.1467 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 2.8736 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3311 0.6041 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7941 -2.3788 2.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2824 -1.4624 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6848 -0.6879 3.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 3.7759 -3.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1177 -2.0381 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9528 -3.2402 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5427 -0.4659 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7966 -4.2949 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 -5.5535 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 -1.7779 -3.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 -6.0934 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 -4.4518 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 -3.8190 -2.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 57 1 0 0 0 0 3 14 2 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 41 1 0 0 0 0 6 20 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 27 1 0 0 0 0 7 36 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 19 2 0 0 0 0 12 17 1 0 0 0 0 12 42 1 0 0 0 0 13 18 2 0 0 0 0 13 43 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 29 58 1 0 0 0 0 30 33 2 0 0 0 0 30 59 1 0 0 0 0 31 34 1 0 0 0 0 31 60 1 0 0 0 0 32 35 2 0 0 0 0 32 61 1 0 0 0 0 33 35 1 0 0 0 0 33 62 1 0 0 0 0 34 37 2 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > 4516886 > 1.2 > 11 154 223 309 82 351 454 10 329 97 87 283 186 369 359 466 440 209 336 58 217 211 396 428 151 165 180 222 286 72 190 106 48 241 387 89 47 433 175 2 33 63 265 172 349 105 304 74 469 412 233 323 341 108 364 376 338 307 273 150 193 375 143 434 100 59 77 213 363 92 456 438 206 173 61 219 198 110 467 446 445 313 455 49 145 246 282 277 441 187 284 366 126 50 132 195 221 435 417 205 299 371 3 81 308 360 400 185 392 450 135 124 403 36 5 339 107 245 459 248 98 101 431 40 1 290 68 378 44 335 276 293 202 449 448 12 184 83 333 260 346 218 235 62 112 331 325 288 164 268 262 9 414 227 194 234 274 178 115 129 381 155 139 125 354 93 402 169 302 214 212 99 337 324 374 181 130 69 406 427 429 37 177 385 174 54 127 149 343 272 393 189 452 316 332 102 444 170 197 56 8 463 442 405 460 242 140 252 296 342 451 109 432 410 176 119 352 247 297 380 65 458 128 146 413 45 85 171 383 27 41 261 423 301 199 300 373 411 4 123 240 287 418 86 328 191 144 305 462 80 208 398 330 249 384 291 228 390 137 322 250 258 424 253 436 196 116 266 161 251 409 133 372 216 365 226 90 407 183 397 153 404 35 345 470 270 53 64 120 203 131 229 278 269 399 353 55 114 79 430 38 122 461 314 231 340 443 379 76 237 96 437 267 43 51 391 14 280 382 464 420 168 152 362 104 236 254 422 421 118 388 377 321 20 334 67 239 66 275 425 42 88 224 204 220 136 73 243 232 57 312 295 31 117 426 465 7 156 238 18 415 294 141 230 357 292 113 6 192 182 416 46 17 23 256 52 303 148 326 311 160 167 75 255 361 201 264 84 370 215 257 279 13 457 281 468 447 344 317 319 22 320 157 356 95 347 91 348 29 259 408 121 263 315 16 453 103 142 439 327 28 94 401 163 60 318 78 289 271 32 225 210 368 310 358 30 188 306 386 200 70 367 24 285 394 419 34 179 395 298 138 111 389 147 21 71 159 134 158 350 355 26 15 207 166 162 39 25 19 244 > 56 1 -0.36 10 -0.14 11 0.1 12 -0.15 13 -0.15 14 0.66 15 0.09 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.37 21 0.28 22 -0.15 23 0.4 24 -0.15 25 -0.15 26 0.09 27 0.41 28 0.37 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.16 37 -0.15 4 -0.57 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.87 51 0.15 52 0.15 53 0.15 57 0.5 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.62 8 0.43 9 0.14 > 12 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 7 acceptor 3 2 3 14 anion 6 10 12 13 16 17 18 rings 6 11 15 19 22 24 25 rings 6 26 29 30 32 33 35 rings 6 7 27 31 34 36 37 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0044EC160000000B > 152.5843 > 66.032 > 10290309 65 18049161059980124198 10864689 126 17979360763419080103 10928967 22 18260828151048859026 11513181 2 18194974160275444346 12128747 34 17775281668665859753 12717326 68 17983295125567103951 13383661 66 17771933738223379566 13561361 72 18411136892588248842 1361 87 17914062997471483150 13642711 20 17692800493895556495 14040221 299 18199759037897151870 14725015 67 17766279769379506478 150020 26 17917430981527841034 15320291 9 17690834988002110995 15320294 125 17464231860893587650 15320467 1 18196374706367479082 19301679 30 18050291659372713755 19319366 153 17604993594175894827 20764821 26 18409441497107921350 20775530 9 18267008647505449082 22223350 30 18269578107870223079 3886686 26 18271259243990517403 4394409 98 16819378071080463174 50080093 196 18120079843814421810 56633871 153 18338238271239695753 6679774 75 18042996249487865419 > 723.02 12.78 7.38 2.22 4.62 4.96 1.17 8.64 -4.19 -4.28 2.74 1.96 -1.31 1.59 > 1567.524 > 392 > 2 5 10 $$$$