5202479 -OEChem-04192406023D 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 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 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 > 5202479 > 1 > 1 256 165 132 308 94 293 181 363 335 172 193 236 229 205 224 406 314 95 279 280 223 213 362 300 277 405 372 309 295 311 391 385 18 315 143 268 384 42 148 149 402 216 43 281 390 330 320 52 276 74 378 178 379 113 225 45 207 200 129 377 106 397 270 252 356 381 114 370 348 48 211 203 347 91 163 278 173 245 369 230 302 167 324 135 357 411 51 65 336 214 290 217 318 142 175 275 228 70 40 192 346 304 8 128 104 190 15 219 202 72 399 240 376 414 147 404 38 116 417 259 386 61 272 345 380 326 59 325 373 401 30 227 119 50 154 306 159 123 394 6 331 44 329 288 186 254 266 365 297 63 262 286 125 232 255 133 108 351 10 366 395 84 71 269 221 267 251 323 358 344 234 188 248 364 350 124 274 349 88 342 253 409 78 247 367 12 241 76 100 303 92 136 141 46 14 388 160 408 130 13 398 368 5 412 257 23 301 54 81 24 111 382 387 121 156 313 16 263 127 196 283 359 360 246 310 97 264 265 180 69 64 7 115 273 410 146 77 3 319 220 47 284 407 176 118 182 107 339 11 396 298 174 27 4 204 206 122 198 29 316 194 337 233 271 140 212 103 296 353 82 168 231 80 185 56 138 392 403 67 33 312 287 208 157 361 20 244 197 39 58 183 98 242 299 137 218 416 177 374 101 292 371 162 393 239 169 184 139 86 9 66 250 322 179 83 210 317 343 341 73 93 327 171 305 120 201 285 166 321 28 117 354 258 152 35 99 191 375 109 150 96 383 389 55 238 34 249 282 187 90 112 226 161 134 222 36 75 332 158 340 145 68 21 25 110 328 170 260 53 215 164 413 32 415 131 60 189 400 102 209 352 333 199 294 41 79 49 338 126 87 31 153 17 235 144 89 355 151 19 37 289 195 307 334 26 237 291 155 261 243 2 22 105 57 85 62 > 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 > 0 > 1 > 0 > 1 > 4 > 004F622F00000001 > 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 $$$$