2408286 -OEChem-05251303163D 76 79 0 1 0 0 0 0 0999 V2000 -1.3623 -3.4645 0.4844 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 -0.7430 -0.7944 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 -2.1607 0.2152 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 -4.6804 1.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7386 -3.1644 -0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 1.7536 -0.3425 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 -2.4755 -2.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9202 0.9771 0.1242 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.0490 0.1674 -0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 -2.1346 1.4662 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 2.3855 -1.2332 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 -1.0730 0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 0.1845 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7578 -1.1445 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3304 0.6940 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 -3.4806 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6903 0.7542 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 1.9287 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5162 -2.7872 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -2.7593 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 0.1037 -1.6663 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3221 3.7310 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 -3.5068 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3704 1.4827 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 -4.2148 1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 2.0544 -2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3305 -0.1355 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6039 2.0476 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 -4.2280 1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 3.7719 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2980 -2.0107 -1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6274 -0.5186 -1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 -3.5384 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 2.4120 -3.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5913 0.3835 -1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8646 2.5666 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8584 1.7346 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 4.0045 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 3.5770 1.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 4.0428 2.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 3.6152 3.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 3.8481 3.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9793 -1.8325 2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 1.1495 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 1.5644 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 0.0172 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8294 1.4399 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9465 2.7567 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3201 2.3605 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 0.1744 -2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -2.1760 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 4.0762 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8316 4.4252 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 -4.7779 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 2.5847 -1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 0.9915 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 -4.8037 2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1537 -1.1850 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8707 2.7211 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 -0.9372 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6154 -1.3180 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3355 0.2282 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 -2.5365 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9923 -4.1956 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1007 -3.9134 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 2.1190 -4.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 1.9189 -3.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 3.4909 -3.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3636 -0.2626 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0757 3.6168 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8403 2.1385 -1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 4.1707 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5213 3.3984 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3554 4.2274 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 3.4645 3.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 3.8783 4.1736 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 10 1 0 0 0 0 1 16 1 0 0 0 0 2 21 1 0 0 0 0 2 31 1 0 0 0 0 3 14 2 0 0 0 0 6 24 2 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 43 1 0 0 0 0 11 22 1 0 0 0 0 11 24 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 15 27 2 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 31 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 32 1 0 0 0 0 21 50 1 0 0 0 0 22 30 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 29 1 0 0 0 0 23 33 1 0 0 0 0 25 29 2 0 0 0 0 25 54 1 0 0 0 0 26 34 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 35 1 0 0 0 0 27 58 1 0 0 0 0 28 36 2 0 0 0 0 28 59 1 0 0 0 0 29 57 1 0 0 0 0 30 38 2 0 0 0 0 30 39 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 37 2 0 0 0 0 35 69 1 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 38 40 1 0 0 0 0 38 72 1 0 0 0 0 39 41 2 0 0 0 0 39 73 1 0 0 0 0 40 42 2 0 0 0 0 40 74 1 0 0 0 0 41 42 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 M END > 2408286 > 1.4 > 15 130 331 405 289 383 38 187 238 44 31 120 152 138 393 332 418 415 282 169 219 239 394 69 159 346 68 174 291 5 259 176 140 310 141 21 288 173 334 314 411 95 294 105 218 427 145 77 374 320 298 167 292 206 29 322 413 136 417 319 121 158 381 263 244 335 147 191 312 251 48 214 220 285 279 14 184 382 227 360 20 128 195 369 404 131 304 274 376 250 409 106 357 252 286 198 9 155 164 151 293 399 83 390 8 216 47 257 23 240 28 277 212 135 39 163 385 260 408 398 425 423 149 85 55 264 222 266 256 344 56 245 2 217 406 384 180 213 18 316 118 326 66 161 175 338 84 372 60 129 345 99 101 92 392 401 139 352 97 366 10 150 273 412 100 407 356 261 371 96 391 208 223 90 186 281 108 46 76 309 137 234 196 178 209 323 354 157 53 402 207 17 272 37 328 302 71 330 201 339 300 287 318 321 51 317 215 32 177 179 102 231 199 419 422 296 104 370 154 49 283 379 172 388 72 299 324 246 351 144 355 111 414 333 221 93 358 247 348 416 386 59 278 410 254 22 110 19 88 153 183 367 389 58 86 132 269 403 107 203 233 226 275 305 26 16 337 229 375 342 67 189 185 61 188 230 27 109 349 363 94 75 397 301 148 74 64 361 192 368 126 303 24 353 235 113 225 307 115 171 420 82 280 134 25 114 146 343 79 359 365 160 73 197 290 89 165 248 350 243 13 81 276 329 262 249 284 54 268 78 311 224 364 63 325 396 270 241 57 306 202 98 116 143 12 228 205 395 33 41 327 267 62 125 80 133 336 181 43 170 36 211 204 236 70 347 6 11 341 65 380 124 200 4 119 315 103 421 271 1 127 265 387 308 378 237 340 112 194 50 91 7 52 297 162 87 373 142 242 232 168 193 210 40 253 35 190 156 182 400 34 362 30 122 258 166 3 424 295 123 117 45 255 426 377 42 313 > 54 1 1.45 10 -0.75 11 -0.66 12 0.21 13 -0.04 14 0.62 15 0.12 16 -0.01 17 0.14 18 0.37 19 0.09 2 -0.43 20 -0.15 21 0.34 22 0.44 23 -0.14 24 0.57 25 -0.15 26 0.3 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.14 31 0.63 33 0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.65 40 -0.15 41 -0.15 42 -0.15 43 0.42 5 -0.65 51 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 69 0.15 7 -0.57 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.49 9 -0.16 > 12 > 10 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 8 9 12 13 14 rings 6 15 27 28 35 36 37 rings 6 16 19 20 23 25 29 rings 6 30 38 39 40 41 42 rings > 42 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0024BF5E0000000F > 134.4536 > 50.768 > 10439779 11 18335416898585857394 10581848 197 18048558674375126152 10581848 31 17979629044668331689 10721379 63 18272079492259577577 10842077 115 17196293358400592024 12925494 130 18187088368708882603 13347071 3 17256803395664893161 1361 2 18187369783645079335 14068700 675 18123187892633794054 14415361 192 17245523609313224003 15351339 4 18340491054395462136 15721738 15 18129379461564411121 15968369 26 18127969926528377584 20764821 26 17839197538467466272 21133410 62 18116457914787834811 21344244 78 17609478442277049522 23559900 14 18334016094849097965 24771750 20 18411133646009184935 3298306 158 18340486793365449905 3534868 343 17762616197169292619 4403749 210 16979820427040870776 45266715 3 18198041768317385141 508706 21 17691972982873722328 550186 83 16660638596180880036 9982175 5 16052900139844748056 > 813.05 14.92 7.75 2.57 30.14 1.55 0.06 -5.69 -7.94 -8.21 4.88 -3.46 -2.53 1.39 > 1729.177 > 455.6 > 2 5 10 $$$$