69221082 -OEChem-03292408353D 51 54 0 0 0 0 0 0 0999 V2000 4.3323 -0.5080 -0.4895 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 -2.4225 -0.6892 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8578 -0.1854 -1.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 1.4829 -0.7950 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 2.0987 -2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 3.2732 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3527 1.0627 -1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8213 -0.7864 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6165 -1.0899 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2346 0.5541 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 -2.8118 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7761 2.8473 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2569 -2.4878 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5963 -1.7491 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4355 0.8962 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 2.4868 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 2.8144 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7921 -1.3793 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2120 -0.0551 1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 -1.6384 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 -3.0363 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 -1.3374 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 2.0935 2.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9775 2.4210 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 -2.7353 1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4224 -1.8859 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 2.0606 2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 0.0174 -1.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 1.6334 -2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 2.4924 -2.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9856 3.8004 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 4.0106 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 -2.3694 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0798 -3.8969 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 -3.0101 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3145 -2.7952 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7862 1.9260 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8687 2.5168 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 3.0921 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3954 -2.1200 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1445 0.2417 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 -1.2404 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5566 -3.7053 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5808 1.8140 3.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0559 2.3946 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4716 -3.1630 2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2629 -1.6542 1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 1.7531 2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0496 0.6765 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2924 0.6296 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 -0.7776 -2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 28 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 35 1 0 0 0 0 3 7 1 0 0 0 0 3 9 2 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 12 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 23 1 0 0 0 0 16 38 1 0 0 0 0 17 24 2 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 25 2 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 69221082 > 0.8 > 1 102 308 375 385 235 327 87 282 363 120 190 377 204 149 183 376 332 116 94 113 55 348 125 212 402 76 214 7 359 242 319 164 181 17 364 388 219 333 404 328 35 34 126 48 38 345 390 401 77 167 350 171 243 221 265 391 197 191 118 245 361 253 304 297 13 312 61 358 283 310 302 98 63 299 21 86 378 182 79 275 46 264 213 343 58 307 248 406 289 82 119 360 346 85 184 367 383 336 47 108 303 384 279 227 114 321 351 74 20 201 208 180 259 323 309 344 80 123 315 92 353 205 216 305 178 341 59 266 3 30 347 369 320 292 141 366 84 91 70 117 329 352 263 161 232 362 169 153 189 103 238 8 159 301 314 241 11 224 22 334 226 72 267 93 254 144 387 278 81 285 176 4 32 172 398 324 276 382 18 331 185 365 274 313 249 196 146 337 262 19 41 284 300 261 179 356 223 269 339 124 29 69 393 298 107 239 166 15 109 138 273 330 9 381 246 131 151 148 127 104 177 251 105 25 371 156 39 67 380 293 33 142 57 317 400 373 96 355 342 257 56 403 73 136 280 174 220 250 42 54 90 28 370 396 287 106 128 147 89 133 399 357 290 256 206 326 50 270 236 316 173 222 78 318 218 325 210 175 68 199 386 379 122 294 99 163 64 368 194 296 155 97 306 392 12 170 374 165 129 53 258 389 193 37 36 52 207 228 27 71 288 186 24 322 281 255 230 26 49 157 394 62 372 51 271 23 143 203 40 233 101 168 150 397 229 154 83 247 225 2 65 268 211 335 112 349 405 88 395 209 160 215 202 140 45 272 14 75 134 340 145 121 198 110 244 100 291 5 338 132 231 354 260 188 234 295 95 66 16 115 158 195 162 6 111 200 277 44 43 237 152 311 139 187 252 240 31 217 60 286 137 10 192 130 135 > 41 1 -0.36 10 0.31 11 0.51 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.62 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.14 6 0.14 7 0.48 9 0.41 > 7 > 8 1 1 acceptor 1 2 donor 3 2 3 9 cation 3 3 4 7 cation 6 12 16 17 23 24 27 rings 6 13 20 21 22 25 26 rings 6 3 4 7 8 9 10 rings 6 8 10 14 15 18 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 04203ADA00000001 > 94.4494 > 40.769 > 10064457 181 17910672390820634648 10675989 125 16179288533945038000 11578080 2 17023174990846052719 12422481 6 18125689440775238072 12633257 1 18341331094195523011 13140716 1 18340476850595469106 133893 2 18053912255955345749 13726171 33 18265621974913629272 14178342 30 17765984387272349836 14713325 29 17122011001389394638 14787075 74 18113914770068062415 14955137 171 18058750051462865911 15420108 30 18201158870865319831 20691752 17 18043798995448428582 20715895 44 17106208794336311053 20764821 26 18193526017979114124 23559900 14 18261116318170360541 35225 105 16892614362604439011 3524813 1 18410574002663772790 3797600 57 18262523581089605598 469060 322 18043549234858300016 6287921 2 18268994357063393083 > 555.41 8.07 4.53 1.96 6.27 0.55 -0.25 -2.28 -2.18 -2.95 -0.44 -0.91 0.64 0.66 > 1214.538 > 299.5 > 2 5 10 $$$$