5280746 -OEChem-04252413383D 68 72 0 1 0 0 0 0 0999 V2000 2.9134 1.4834 -0.8145 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 2.2481 1.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 -1.8627 0.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 5.1991 1.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4844 4.4923 -1.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 1.3722 -0.9719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 -0.5358 0.8706 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 -1.3047 -1.6184 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 5.5394 1.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 -4.4711 0.1643 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8153 -0.5631 0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3793 -4.7158 0.6484 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 -4.6324 0.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4728 2.0683 -0.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7389 0.4856 -0.2141 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2015 4.3001 0.5926 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8145 3.6086 -0.6107 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9720 0.2542 -1.0876 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7586 2.6076 0.0393 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7342 -0.9962 -0.6486 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9141 -0.7929 -0.0664 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7849 -2.1879 -0.5028 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0284 3.1191 1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 5.0504 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5018 -3.4170 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 -1.2386 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 -0.5619 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7303 -2.6331 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 -1.2832 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -3.3571 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 -2.6758 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9089 -3.4112 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 -1.2533 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1145 -2.5908 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1759 -0.3822 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4426 -0.7878 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 0.8512 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5493 0.0351 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1296 1.6739 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3929 1.2659 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 0.8041 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 3.0756 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6850 0.1927 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7407 3.0579 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2492 -0.7953 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 -1.0612 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 -2.4591 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 2.5512 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 3.3988 2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 4.4031 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 5.9114 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3075 -3.7455 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9183 -3.2274 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 5.5826 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8309 5.1332 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6300 1.1894 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2840 -1.4906 -2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4361 6.0162 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8621 -4.1739 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4993 0.5223 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -3.1712 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0427 -3.1283 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 -5.1088 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6027 -1.7288 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0515 1.1906 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5275 -0.2919 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0019 2.6308 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2637 1.6297 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 16 1 0 0 0 0 4 54 1 0 0 0 0 5 17 1 0 0 0 0 5 55 1 0 0 0 0 6 18 1 0 0 0 0 6 56 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 20 1 0 0 0 0 8 57 1 0 0 0 0 9 24 1 0 0 0 0 9 58 1 0 0 0 0 10 25 1 0 0 0 0 10 59 1 0 0 0 0 11 29 1 0 0 0 0 11 33 1 0 0 0 0 12 30 1 0 0 0 0 12 63 1 0 0 0 0 13 32 2 0 0 0 0 14 40 1 0 0 0 0 14 68 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 40 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 M END > 5280746 > 1 > 1 195 233 382 101 391 85 273 277 356 253 96 171 280 315 373 323 246 76 266 358 329 234 200 21 262 62 300 36 257 396 411 4 309 235 27 182 405 155 49 237 348 72 169 8 245 161 143 334 40 162 68 100 227 240 339 312 56 274 181 102 308 307 217 364 92 176 66 13 75 242 267 167 209 89 57 12 255 133 330 288 316 107 54 215 175 53 192 153 2 325 35 343 87 392 55 298 145 10 362 286 223 193 17 74 378 185 367 419 180 313 104 283 319 115 103 214 90 296 359 290 179 263 416 18 116 187 88 110 154 291 324 360 206 204 41 271 67 414 249 285 332 222 69 150 132 247 135 188 336 284 127 287 258 5 149 394 43 210 211 230 163 294 243 219 186 379 139 198 14 78 114 328 402 134 306 311 194 297 30 354 99 415 321 421 157 244 351 91 216 126 129 22 71 160 331 276 363 106 261 318 44 383 7 282 295 6 24 372 190 201 123 221 375 238 335 381 80 113 33 15 26 168 86 31 120 231 148 357 166 281 105 422 401 125 118 136 65 260 386 164 393 28 380 98 302 264 59 81 212 152 270 82 122 131 34 333 397 48 387 58 225 420 202 341 293 177 205 117 183 119 407 224 278 16 84 83 93 410 45 268 326 376 340 60 38 366 299 259 352 213 322 77 337 355 146 130 165 79 346 199 50 413 73 29 345 385 141 310 265 254 61 395 147 156 406 9 25 338 191 388 20 94 109 172 365 369 151 207 384 184 303 289 256 327 197 228 124 368 314 196 121 137 404 320 112 377 350 170 138 241 144 408 108 370 32 269 178 70 342 279 208 39 140 229 37 3 159 390 371 353 51 218 252 23 189 301 251 412 418 111 42 389 11 226 46 349 374 220 305 400 19 317 304 248 174 250 52 403 203 292 232 142 409 344 417 64 97 361 47 95 275 158 272 63 128 173 399 347 239 236 398 > 55 1 -0.56 10 -0.68 11 -0.16 12 -0.53 13 -0.57 14 -0.53 15 0.28 16 0.28 17 0.28 18 0.28 19 0.56 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 24 0.28 25 0.28 26 0.08 27 -0.15 28 -0.15 29 0.08 3 -0.56 30 0.08 31 0.09 32 0.47 33 0.05 34 -0.14 35 0.03 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 0.08 5 -0.68 54 0.4 55 0.4 56 0.4 57 0.4 58 0.4 59 0.4 6 -0.68 60 0.15 61 0.15 62 0.15 63 0.45 64 0.15 65 0.15 66 0.15 67 0.15 68 0.45 7 -0.36 8 -0.68 9 -0.68 > 9.2 > 25 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 13 acceptor 1 14 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 2 16 17 19 23 rings 6 11 29 31 32 33 34 rings 6 26 27 28 29 30 31 rings 6 3 15 18 20 21 22 rings 6 35 36 37 38 39 40 rings > 40 > 8 > 0 > 0 > 0 > 0 > 1 > 21 > 005093EA00000001 > 138.1872 > 127.044 > 10483366 6 18339080380728735145 10675989 125 18335140848274251802 10864689 126 18337383856295169997 11136256 1 18128836174292530027 11720765 8 18343299288555152136 12788726 201 18265339417752502346 12925494 130 18265325283189009417 13944108 23 18191300473617286717 14790565 3 18336825399067346683 15082195 135 18125137571901113479 15183329 4 18343025449803199663 15320295 198 18187925024812920349 15320467 1 18410006616521409129 15351339 4 18190454969943222001 15439362 3 18267301117488362713 16988056 13 18340763853311693008 18335252 114 18337663127837275615 19053607 189 17903914800925892661 19611394 137 17677350411013264955 21133410 127 17683516613413142765 21133410 230 18270381821507224256 21857420 4 18412273826535140036 21987440 362 17760923344389277908 23559900 14 18270116954055898314 24771750 20 18193287505170109295 249057 3 18413389843331830839 3103668 31 17974003942800477348 4066623 53 18126576613251499486 4144715 1 18117845618979992187 508180 173 18408610287559908264 58902169 19 18059560383685862223 6086070 43 18412825806820307291 9961470 85 18269263737734289857 > 741.01 17.3 7.84 1.14 21.89 6.48 0.02 -2.15 7.98 -4.79 -2.39 -0.57 0.91 1.29 > 1618.443 > 398.1 > 2 5 10 $$$$