53527296 -OEChem-04262415353D 46 48 0 1 0 0 0 0 0999 V2000 -1.3652 0.9998 -1.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2118 -0.7379 1.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5271 -0.9980 1.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 1.3428 0.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9381 1.3282 0.2429 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 1.9463 0.6326 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4553 3.4383 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 3.4820 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 2.3037 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 1.3669 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9641 0.0583 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 -0.3916 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 -1.0387 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0955 0.8351 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 -0.1627 1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9618 -1.4569 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9522 -1.2283 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6335 -0.5812 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6116 -1.2952 -1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3241 -0.6285 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3522 -1.6751 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3757 -1.7242 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6269 -2.8386 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7106 -2.3443 1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 1.7190 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 3.9087 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 3.9671 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1461 3.3307 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 4.4304 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 2.5950 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 1.8644 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 1.6540 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9689 1.0216 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9630 1.4054 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 0.3404 2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 -1.9626 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 -0.3987 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -1.8506 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 -0.3530 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -1.8949 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4845 -2.7071 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5955 -1.6219 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0730 -1.0387 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2481 -1.7224 -2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7333 -3.8726 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8862 -2.7957 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 53527296 > 0.8 > 3 141 201 100 74 331 316 283 353 391 394 366 235 68 254 255 34 401 234 48 228 109 189 93 311 161 379 365 102 302 12 232 202 268 294 306 129 121 264 354 207 276 414 284 327 223 59 325 333 261 396 357 206 95 133 392 135 408 158 361 8 307 415 424 193 256 166 226 114 115 66 381 347 212 296 384 300 349 172 110 398 118 280 247 153 310 190 19 286 11 46 341 9 380 209 243 251 413 257 185 324 386 387 332 338 312 39 375 194 377 218 188 403 397 169 285 10 252 410 352 154 130 186 57 171 317 308 73 260 233 314 250 340 318 29 222 60 282 107 168 210 224 245 270 290 289 44 157 278 313 395 149 301 123 249 146 119 165 162 393 4 62 342 122 148 204 113 187 92 344 239 371 120 374 292 61 219 191 35 346 241 127 28 291 281 173 128 293 81 334 227 368 175 400 198 97 160 87 345 356 304 370 22 266 196 42 105 418 373 405 216 360 45 33 421 112 303 15 77 258 412 103 170 90 23 94 176 78 419 43 399 273 98 180 253 54 230 298 262 309 275 279 305 225 69 200 104 7 76 21 364 36 32 143 420 299 125 367 237 383 75 5 320 244 177 49 111 64 388 136 350 108 322 378 140 427 65 362 343 37 269 40 17 288 67 174 416 321 16 145 137 70 179 199 6 96 319 53 363 248 71 85 106 116 126 51 181 152 213 423 24 390 156 246 55 297 2 183 50 355 144 26 336 358 406 287 25 14 167 58 315 323 31 150 348 208 131 329 86 82 372 242 41 99 404 38 134 215 79 274 417 138 88 192 164 259 147 195 56 132 263 339 238 52 351 217 163 272 389 27 337 220 335 271 182 221 231 359 402 89 214 80 47 277 72 267 151 236 422 197 155 20 101 139 376 203 425 211 382 369 13 30 240 91 1 18 328 326 117 83 411 142 124 295 385 205 159 184 178 330 426 409 84 265 63 407 229 > 29 1 -0.57 10 0.57 11 0.54 12 0.09 13 -0.14 14 0.48 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 0.14 2 -0.57 20 -0.04 21 0.14 22 -0.15 23 -0.15 24 -0.01 3 -0.28 32 0.37 35 0.15 36 0.15 37 0.15 4 -0.66 44 0.15 45 0.15 46 0.15 5 -0.73 6 0.36 9 0.3 > 7 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 5 3 20 22 23 24 rings 5 4 6 7 8 9 rings 6 12 13 15 16 17 18 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 0330C30000000003 > 52.4745 > 35.522 > 12363563 72 18408610274896558419 12422481 6 17632857512436052678 12553582 1 18334569102063725977 12596599 1 18341059544888038369 12633257 1 18270408295126453535 13009979 54 18201450194012305353 13103583 49 16128378198708574467 13533116 47 18052820536432693379 13544653 18 17989201542853618321 13690498 29 18186238438030967727 13740256 8 18411138034774827232 13911882 115 17846503578454134934 14787075 74 18113900476938685912 14955137 171 18202561804510271008 15537594 2 18113904806255314251 17138139 8 17748821947240042634 17349148 13 17531534166120342642 17492 89 18194964282695318927 1813 80 18412550924475438693 193927 3 18408888473008472419 20403669 9 18410855495226911167 21344244 246 18043823189479560628 21796203 349 18052007927665183867 221490 88 18262519316065501321 23379529 103 18339647840340327439 23402539 116 18335983060894825342 23557571 272 18198058084475999836 23559900 14 18337942506965124793 238078 22 18335419019814229489 2838139 119 14273740629529205502 329604 57 18334863848004279406 4280585 95 18334849502697407496 5486654 36 18335431170867339545 6669772 16 17906743857835470972 7495541 125 18272366456684221530 9709674 26 18116994601696560219 > 466.34 11.9 3.54 1.31 0.7 2.54 -0.08 -12.28 0.59 -2.11 -0.38 0.28 -0.37 0.68 > 999.177 > 260.4 > 2 5 10 $$$$