66890276 -OEChem-04182422363D 45 47 0 1 0 0 0 0 0999 V2000 -0.9883 -0.7629 -0.5624 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -1.6883 0.4108 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 -1.0809 -1.9737 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 -3.7196 -0.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 0.7867 -0.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 -2.8777 -1.8481 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2090 1.6222 -1.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7141 -0.4577 -0.0819 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4939 -1.7712 0.2304 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4082 0.3137 -1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 0.4143 1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 -2.3019 1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5296 1.1566 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -2.8831 -0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 -0.0858 2.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8847 -1.4935 2.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 2.4692 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 0.6280 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0907 0.8850 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3287 3.2532 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8607 1.4118 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6165 2.7245 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 0.3704 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8648 1.4959 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1196 0.4810 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8029 1.1100 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5736 -1.5919 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 0.9916 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 -0.3327 -2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3299 1.4686 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4898 -3.3440 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5287 0.5518 3.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 1.5299 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 -1.8734 3.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2961 2.9105 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 -0.3818 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7685 -2.2151 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9027 -3.5818 -2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 4.2776 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8647 1.0024 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4296 3.3358 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1794 -0.1035 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4172 1.9155 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6447 0.0909 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8814 1.2228 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 4 14 2 0 0 0 0 5 19 1 0 0 0 0 5 33 1 0 0 0 0 6 14 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 24 1 0 0 0 0 7 26 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 30 1 0 0 0 0 12 16 2 0 0 0 0 12 31 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 66890276 > 0.8 > 5 409 301 36 403 241 235 105 311 396 94 246 344 233 421 149 165 202 15 363 216 341 422 71 31 127 247 418 163 144 317 191 124 440 438 227 340 176 402 416 427 429 423 186 103 76 307 432 231 217 200 430 207 196 431 112 258 378 79 83 417 154 335 43 386 218 426 205 180 365 355 174 194 111 351 437 309 405 284 439 25 251 158 357 264 388 42 412 299 433 323 371 368 254 250 313 157 47 116 240 242 132 419 441 353 436 336 387 447 199 282 338 329 63 262 23 330 267 303 145 252 444 373 195 333 337 211 232 170 372 442 393 434 376 327 125 237 278 255 415 354 304 41 356 131 446 273 369 445 148 108 225 84 55 172 184 269 168 287 236 400 204 70 190 6 117 308 277 28 346 379 221 100 266 280 315 238 408 35 443 143 339 136 49 257 201 208 375 285 128 138 52 326 370 188 106 391 314 161 166 306 129 390 298 97 270 398 249 57 324 73 222 265 397 406 293 75 348 385 305 294 345 120 358 123 281 7 142 367 167 283 189 182 212 435 342 150 72 322 253 114 3 332 153 300 404 118 40 310 362 24 228 69 67 318 350 193 65 96 210 187 248 11 260 424 420 319 275 414 9 343 279 428 230 360 115 171 61 383 220 78 107 58 104 185 411 39 198 20 384 46 74 26 274 62 126 16 219 51 295 173 27 206 18 59 361 364 135 48 162 244 179 214 395 325 352 399 68 87 86 102 33 321 297 261 229 276 91 374 316 21 292 34 401 380 130 296 53 331 245 181 359 160 328 17 177 192 381 156 183 93 45 203 82 425 226 88 155 243 80 54 366 239 268 64 113 13 109 66 175 394 60 224 169 32 147 56 178 289 234 290 259 271 223 133 334 95 1 37 8 263 134 2 392 29 312 89 413 30 110 99 90 209 302 291 137 119 389 50 101 152 213 159 139 44 12 215 38 85 81 19 349 4 146 151 272 140 347 121 77 407 122 141 22 197 382 14 410 92 256 377 10 288 164 320 98 286 > 42 1 1.33 10 0.14 11 -0.29 12 -0.29 13 -0.14 14 0.57 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.2 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 0.16 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.42 34 0.15 35 0.15 36 0.15 37 0.37 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.76 6 -0.8 7 -0.62 8 0.24 9 0.2 > 6.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 13 17 18 20 21 22 rings 6 7 19 23 24 25 26 rings 6 8 9 11 12 15 16 rings > 26 > 0 > 2 > 0 > 0 > 0 > 1 > 5 > 03FCAA2400000005 > 86.5978 > 45.692 > 10764073 3 15143172796151540400 10948715 1 18336829800611993298 11421498 54 17775013344942286889 11725454 13 18187932819202622792 11961588 58 17774429594393678501 12422481 6 18042942343052444744 12730499 353 18410867555241416049 12788726 201 17398660689795524610 13009979 54 17127903339641016387 13955234 65 18338805494342957691 14068700 675 15193620550329397468 14178342 30 16732996361731126003 14251751 93 18269557315500857563 14713325 29 17978514457573185102 14955137 171 18118673332392848562 17492 54 13254227380789483216 1813 80 17768530486978042902 20197701 30 18335419114382618512 20600515 1 16673278277158838972 21452121 103 18260546684694068473 21524375 3 18261111940928753276 21756936 100 17751357511591001696 23419403 2 17759008870884280474 23558518 356 17614273798673808808 23559900 14 18121496856994067543 3411729 13 18186799149657931616 38695281 34 18412260649089736718 427121 178 17312825974137310512 4340502 62 17967257507409413681 465052 167 13912325702354095537 474 4 18413110584363052940 5104073 3 17896044252877610281 57724786 102 18127699232198959697 5895379 119 17553762863602833433 59755656 215 18260270711533515068 7364860 26 18337955575853910678 81228 2 17250324467822130604 > 506.37 9.51 3.61 1.81 10.51 1.63 0.73 -9.99 -0.31 -3.46 -0.58 -0.09 1.1 0.6 > 1084.914 > 278 > 2 5 10 $$$$