1802446 -OEChem-03282410023D 53 55 0 0 0 0 0 0 0999 V2000 0.3385 2.0233 -2.2148 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 -0.2491 2.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -1.2640 0.7815 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 0.1513 1.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 0.8886 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 -1.7087 -0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9154 3.3402 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 2.1716 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 3.3748 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 -1.3256 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -1.3035 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7976 -2.0885 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2072 -0.9287 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 -1.4609 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 -0.2293 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 -2.0574 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 -2.4546 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 2.7036 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2478 4.0793 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 -0.8824 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6033 -0.9232 1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1923 -2.5257 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 -2.2443 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 2.7381 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6422 4.1138 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3646 3.4434 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8908 -1.9710 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 -2.3600 -1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0892 -1.8548 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7060 -1.1962 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2715 3.2957 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 4.2824 0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5837 2.1972 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 2.2425 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 0.7931 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9866 -0.3389 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -2.3311 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 -3.0417 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 4.6026 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 -2.5696 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2173 -0.3248 2.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0848 -1.8061 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3540 -0.3138 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5864 -3.1526 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2386 -3.1176 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8460 -1.6588 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2289 -3.1222 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 2.2139 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 4.6616 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4503 3.4687 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8114 -2.9337 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0988 -1.9577 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2416 -0.6558 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 20 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 35 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 18 1 0 0 0 0 9 19 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 23 2 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 19 39 1 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 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 1802446 > 1 > 1 254 165 131 306 93 291 275 383 333 228 122 190 156 174 71 253 307 328 366 112 257 389 404 272 148 381 17 318 214 128 279 313 309 382 147 298 368 402 353 142 73 358 39 300 113 345 12 352 288 44 395 186 374 378 267 293 41 403 47 206 359 344 6 388 134 222 243 276 409 302 316 64 176 217 250 215 199 163 127 373 213 37 392 365 327 376 277 274 273 265 50 51 159 210 234 146 397 412 369 223 269 90 191 167 103 324 204 343 227 201 312 105 399 49 252 94 219 60 415 400 334 372 304 42 192 141 321 264 69 362 286 115 126 153 58 75 226 239 229 361 132 301 83 62 188 173 377 43 107 295 322 349 393 124 271 375 220 22 260 212 249 135 29 99 91 70 284 363 246 323 81 224 251 396 329 386 8 342 354 13 87 348 123 406 118 255 77 238 385 45 232 10 160 364 340 299 347 410 5 129 140 14 360 53 80 155 311 355 261 145 245 379 23 110 120 407 15 266 180 68 337 263 281 76 114 308 356 7 195 63 408 270 11 218 46 405 117 3 106 96 314 231 335 394 182 175 296 203 28 205 177 121 262 193 282 317 26 4 197 32 244 294 211 102 168 139 268 207 157 9 183 230 55 384 79 202 285 390 137 38 290 401 357 310 66 136 181 19 178 414 57 297 278 367 179 370 184 240 169 216 196 100 346 320 391 138 237 170 65 209 315 151 85 339 248 185 97 242 82 72 119 325 303 341 172 200 256 380 92 27 319 98 34 162 108 371 116 149 283 35 166 95 387 54 280 33 247 111 187 236 161 133 89 221 225 74 330 338 144 24 109 326 67 158 20 258 171 52 413 164 130 189 208 411 398 31 59 350 101 292 198 40 331 336 125 78 152 48 30 86 143 88 351 18 150 233 16 36 287 194 305 25 332 235 289 2 259 21 154 241 104 56 84 61 > 43 1 -0.19 10 -0.14 11 0.09 12 -0.14 13 -0.15 14 0.12 15 0.62 16 -0.15 17 -0.15 18 0.19 19 -0.15 2 -0.57 20 0.54 21 0.14 22 0.14 23 -0.11 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.28 30 -0.01 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.54 7 0.14 8 0.3 9 -0.14 > 9 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 3 27 28 29 30 rings 6 10 11 12 13 16 17 rings 6 9 18 19 24 25 26 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 001B80CE00000001 > 77.968 > 40.604 > 10411042 1 18411135844304940310 11421498 54 18040999488526056906 12156800 1 17907052523827236869 12160290 23 17902765510784235829 12166972 35 18200311147511295083 12422481 6 18201726136970463219 12788726 201 18188485770404062115 13009979 54 18059306451817845643 13590594 115 18410862044371153179 14117953 113 18270964545173090165 14955137 171 18336838597116758243 15021287 119 18341344352965495587 15420108 30 17044270525805842384 17980427 26 16770117089386386376 1813 80 18410008853392106043 20775530 9 18261109664722836665 21641784 216 18041860428042519190 21927370 108 17822585910562619342 23559900 14 18266454498336429203 244849 19 17415813866005771850 24771293 8 18201433748972561642 283562 15 18262799562592362426 3380486 145 18122082913423051480 4015057 19 18264771150550759307 4144715 1 18116436032937445723 469060 322 16951140443096011500 474 4 17977944910771166619 513532 50 17914348011168981644 5969126 39 18411134706650238478 6700243 42 17772219469095976070 70251023 43 18409165523741879930 7237137 82 18263090929220945638 > 582.54 11.62 5.64 1.39 0.88 7.33 -0.04 -15.05 0.55 -1.32 -1.11 -0.55 0.14 -0.01 > 1262.119 > 318.4 > 2 5 10 $$$$