655744 -OEChem-04182415413D 55 58 0 1 0 0 0 0 0999 V2000 5.5218 -4.4090 1.4437 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 2.9434 -0.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 -0.5501 -2.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 -1.1923 -2.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5651 0.2370 2.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7522 1.1986 -0.8535 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7312 0.0904 -0.1327 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 -1.5456 -1.5397 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6492 3.3148 0.0537 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7527 4.2512 1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 4.9657 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 2.0717 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8944 3.8541 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3342 1.4295 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 0.5930 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 0.1727 -1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4401 1.0277 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6067 -0.7833 -1.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5707 0.1858 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6733 -1.0976 -0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 0.6327 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7385 -1.9334 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 -1.0640 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6146 -0.2008 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7094 -1.4809 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -0.9460 1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -2.2824 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1296 -2.0822 1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8549 -3.4185 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8446 -3.3184 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6277 -0.6639 2.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 3.8565 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 4.9240 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 3.6884 2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8822 5.7447 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 5.4309 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 1.5072 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1867 2.3582 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 3.2986 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6331 4.2209 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 1.1914 -2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 2.4962 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 2.0244 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 0.9368 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 -2.4822 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4857 1.6283 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8204 -2.9318 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5112 -2.1759 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6544 0.0123 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 -2.4264 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 -2.0047 2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6301 -4.3825 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2593 -1.5644 2.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2906 -0.1526 3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2260 -0.8986 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 5 24 1 0 0 0 0 5 31 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 7 44 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 655744 > 1 > 1 235 288 221 410 139 313 296 212 52 114 91 275 165 355 28 87 115 98 142 209 195 75 178 407 394 412 380 18 229 239 318 6 185 184 128 335 119 204 44 215 301 284 371 59 158 290 47 342 326 181 376 76 101 109 198 163 138 214 340 252 25 210 58 374 130 379 157 302 328 224 359 329 244 164 171 381 97 51 370 255 150 287 36 48 256 90 227 295 213 141 271 187 391 26 361 305 19 200 251 89 282 216 337 372 311 349 414 307 118 218 315 124 203 415 35 230 107 289 177 77 95 385 393 173 327 387 411 123 269 238 68 323 408 131 344 172 134 396 320 96 236 106 160 8 21 135 346 42 402 314 5 161 392 191 117 104 81 116 78 140 234 254 331 285 66 222 310 352 404 400 39 16 312 259 356 267 375 373 240 399 149 319 272 24 46 170 332 147 162 364 83 353 122 321 303 93 144 358 343 250 325 190 378 17 193 281 20 7 40 70 211 369 317 55 409 69 63 54 37 79 309 405 333 365 148 64 231 168 283 105 261 260 175 406 56 113 293 183 45 279 324 316 61 103 121 156 270 60 277 389 112 99 248 15 206 334 298 57 362 180 217 84 11 286 201 102 202 30 32 247 71 22 110 226 43 132 351 85 258 264 14 166 416 74 413 50 169 395 41 268 126 143 182 363 125 357 220 13 219 297 245 159 174 308 207 72 417 176 382 338 223 345 29 80 4 111 151 137 237 100 339 322 108 262 33 341 86 266 354 188 273 196 246 294 225 27 73 197 186 228 120 38 189 377 397 336 152 179 94 53 49 154 253 403 232 347 388 350 263 3 208 306 401 12 292 145 398 62 127 278 146 194 348 276 10 242 192 92 291 390 280 167 2 34 330 368 67 249 383 9 366 23 243 360 153 133 155 233 205 274 257 31 300 384 386 304 129 88 299 136 367 199 82 65 265 241 > 39 1 -0.19 12 0.3 13 0.28 14 0.44 15 -0.12 16 0.69 17 -0.18 18 0.62 19 0.03 2 -0.56 20 0.12 21 -0.15 22 -0.15 23 0.12 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.19 31 0.28 4 -0.57 43 0.15 44 0.37 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.66 7 -0.55 8 -0.55 9 0.28 > 9 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 5 2 9 10 11 13 rings 6 19 20 21 22 24 25 rings 6 23 26 27 28 29 30 rings 6 8 15 17 18 19 20 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 000A018000000001 > 94.5655 > 50.788 > 10074138 170 17548400519777067848 11399510 152 18193009321050639929 12107183 9 18270125600342140553 12342043 65 17822011991109587287 12633257 1 18273221902310615527 13533116 47 18334020523060314531 13540713 4 17968358101263895293 13540713 5 17845079856729510701 13782708 43 17749108868483190867 13785724 45 18057056721851199782 14028597 1 17987801938183881728 14347424 109 18411143541619428241 14739800 52 17416116420218247641 14955137 171 18339075978397981446 15142526 21 17623284292020844584 15238133 3 16917075498456582449 15475509 35 18041287629280876507 15475509 84 18342181012120366137 15842332 3 17629742711721037436 15950262 2 15120108603362068744 19246450 95 18053669075624620793 19319366 153 17982164831539770124 19841028 212 18191018101262209523 20642791 268 17988630939505852710 21033648 29 16486410962974613167 21421861 104 18343023323878738636 21796203 349 18410860941150614074 21814621 53 18113908174169233001 22223350 30 17751095789190147771 25147074 1 17701807994125023501 2747138 104 18122887765501107570 3117164 225 18341050727357245553 3178227 256 18336827615244364216 32027 91 18260819398196198643 3411729 13 18057333983344154364 3552219 110 18262246513381869462 44802255 64 10230030540017198954 474144 1 18059860613825171512 5104073 3 18198076944510658307 563151 74 18194969762440092961 613672 6 18051673478878537054 6703917 75 17543076036078070540 79837 15 17330821934874644256 86090 222 17313108553079197395 9841814 1 18342466940950996732 > 592.27 14.96 5.53 2.03 20.33 4.05 0.36 -10.31 -12.18 -13.55 -2.52 1.57 -0.61 -1.36 > 1281.745 > 324.8 > 2 5 10 $$$$