4325348 -OEChem-04162418083D 53 55 0 0 0 0 0 0 0999 V2000 -2.3968 2.0135 -2.1462 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -0.1807 1.9712 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 -1.1256 0.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 0.1334 1.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 0.9544 -0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 -1.7011 -0.1023 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 3.3995 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 2.2497 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 3.3869 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3676 -1.4648 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 -1.3707 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6464 -2.2365 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 -1.0271 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 -1.4116 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 -0.1673 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 -2.1323 -0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6227 -2.5704 -1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 2.6925 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 4.0698 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 -0.9060 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4465 -1.0963 1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0326 -2.7171 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 -2.1641 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 2.6805 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6673 4.0581 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 3.3633 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 -1.8472 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0397 -2.2047 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2231 -1.6624 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8425 -1.0158 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 3.3628 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 4.3542 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6127 2.3095 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 2.3118 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0214 0.8533 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 -0.4304 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 -2.3822 -1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8245 -3.1637 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 2.1597 -2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 4.6114 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0985 -2.5693 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 -0.4859 2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8914 -1.9937 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2260 -0.5108 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3907 -3.3558 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0787 -3.3105 -1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7158 -1.8711 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 -3.0500 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 4.5887 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 3.3526 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 -2.7812 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2279 -1.7338 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3760 -0.4586 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 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 41 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 2 0 0 0 0 9 19 1 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 3 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 1 0 0 0 0 18 39 1 0 0 0 0 19 25 2 0 0 0 0 19 40 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 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 > 4325348 > 1 > 1 65 149 302 261 285 248 239 333 401 114 392 399 416 378 379 120 324 150 194 310 282 26 412 139 212 237 127 404 67 313 216 300 423 275 260 109 226 304 207 156 363 113 34 16 112 86 268 406 175 325 290 385 351 246 321 121 415 247 394 319 332 108 190 231 225 308 382 51 422 160 413 18 331 265 221 409 155 134 424 263 376 283 366 14 151 191 9 375 94 129 240 46 219 398 215 286 348 337 426 152 372 280 338 141 140 349 245 213 367 410 170 72 66 208 78 47 299 168 405 50 241 93 305 335 292 205 397 111 276 143 369 59 272 402 287 414 61 232 330 189 318 25 400 370 49 179 32 227 146 104 278 157 387 311 395 37 57 115 192 235 373 244 252 307 128 200 294 347 389 91 314 262 158 388 40 266 27 138 341 5 101 356 107 199 326 418 291 358 242 386 210 24 124 345 62 11 211 258 371 12 80 106 228 257 214 380 8 122 408 354 6 255 17 259 181 334 359 90 147 344 13 7 198 273 396 79 126 77 87 411 390 177 303 264 353 148 166 352 105 425 22 163 271 173 289 284 206 184 419 71 193 250 154 350 10 21 251 383 75 102 167 269 253 30 135 362 60 377 202 15 171 165 103 374 254 365 174 322 20 236 43 180 234 52 407 144 110 243 346 70 306 183 267 137 96 178 274 36 164 279 89 301 298 44 327 82 84 145 293 31 162 95 55 364 68 238 203 81 116 355 233 317 159 427 118 417 270 186 277 220 123 83 223 85 224 99 329 169 295 384 63 53 196 23 288 281 97 73 76 368 132 92 315 381 54 19 328 125 38 187 391 35 209 29 172 360 136 357 222 41 309 249 58 320 218 185 230 117 39 217 56 229 342 182 343 296 119 131 361 188 130 297 201 339 28 45 2 316 256 133 100 88 336 420 142 393 64 421 48 3 312 153 33 42 323 340 204 74 161 197 4 403 195 69 176 98 > 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 -0.15 19 -0.15 2 -0.57 20 0.54 21 0.14 22 0.14 23 -0.11 24 0.19 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 0.15 41 0.37 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 > 0 > 1 > 0 > 1 > 4 > 0041FFE400000001 > 77.8275 > 40.604 > 11421498 54 18041283171168692242 12156800 1 17907899160670969829 12788726 201 18187922837651654426 12988421 55 16552793114682935456 14117953 113 18343305826058871973 14713325 29 18194969538885722910 15021287 119 18341626935980497595 15420108 30 17044271633859938456 1813 80 18410854390692394002 20775530 9 18260828202583561569 21033650 10 18047500866880261302 21049683 271 18117290348211584430 21641784 216 18041861540402028158 22182313 1 18340749491304474104 23559900 14 18195523912211947747 244849 19 17416097548585006242 24771293 8 18129658733765360218 3737641 26 18337675333475174901 4015057 19 18192996143822768227 4144715 1 18116154570866807451 469060 322 16879085056623852789 474 4 17906171003575934779 513532 50 17842574099731555956 6700243 42 17771939102236639070 70251023 43 18409448111109884434 7237137 82 18262245421885195580 > 582.54 11.73 5.64 1.39 3.65 7.22 -0.01 -14.7 0.23 -2.04 -1.08 -0.81 0.12 0.51 > 1261.062 > 318.9 > 2 5 10 $$$$