67692073 -OEChem-04232414193D 43 45 0 1 0 0 0 0 0999 V2000 -1.6466 0.7224 -1.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 -2.7416 1.9007 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 1.5279 0.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0229 3.2678 -0.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -1.4726 0.9321 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -0.5936 -0.9837 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1352 3.1751 0.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 -0.9579 -0.2886 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4385 -1.5368 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 -0.1451 -1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 -1.5939 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 -2.0052 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -1.9929 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 -0.1183 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8984 -0.8965 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.4906 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 -1.6393 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7498 -0.4016 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 1.1351 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1175 -0.9948 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1163 0.3924 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9421 0.4040 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2370 0.1670 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0045 2.5813 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0156 1.2125 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1409 2.0138 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -1.8251 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3704 -1.7292 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0391 -2.5140 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 -0.9907 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 -0.1507 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0383 -2.7236 0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3163 0.7685 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 1.0581 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 -2.7207 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9246 -1.2883 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9812 -1.5742 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0099 0.8248 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5852 -0.6540 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0809 1.3632 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2553 2.9175 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9723 2.6939 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1562 4.1826 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 2 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 7 24 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 3 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 32 1 0 0 0 0 14 18 2 3 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 67692073 > 0.8 > 9 343 444 166 153 363 423 441 389 428 413 260 41 453 112 321 344 105 400 329 188 425 339 165 49 248 371 288 200 128 18 439 409 20 149 80 225 265 420 451 401 276 337 434 435 85 372 17 213 131 208 125 367 430 310 197 449 274 433 180 376 382 427 446 373 222 375 189 442 162 359 292 177 94 281 254 201 307 322 5 415 419 262 378 278 102 418 104 19 323 212 295 380 196 297 424 221 394 194 447 374 83 249 317 429 301 157 395 411 179 256 239 61 342 84 127 277 136 366 396 454 156 368 440 319 135 25 11 34 46 392 251 432 414 164 151 445 167 333 146 422 198 407 300 40 455 78 192 32 224 452 140 351 132 299 340 306 169 417 47 30 406 138 311 293 267 227 199 207 437 393 450 163 325 79 195 193 383 364 122 338 116 246 106 403 258 137 159 228 332 220 205 421 223 331 283 275 219 448 114 360 187 273 286 95 436 245 255 238 60 271 141 1 347 39 369 22 426 270 31 236 377 113 183 412 184 356 129 257 250 410 15 243 443 130 139 348 99 202 42 272 362 408 361 204 280 309 346 13 155 391 191 416 226 235 71 234 296 109 55 405 289 117 233 240 247 16 355 48 4 438 298 161 36 302 312 328 379 98 168 24 358 123 287 52 353 397 385 56 12 349 178 28 269 259 142 253 170 214 190 176 90 26 402 384 29 57 242 241 334 145 345 316 398 133 171 279 63 352 326 388 370 119 350 182 390 431 335 206 172 35 101 44 43 217 110 37 103 91 264 66 100 324 294 87 59 354 381 305 230 284 86 73 38 336 150 218 341 266 27 54 357 23 21 81 308 72 291 263 147 121 210 77 237 314 404 6 209 285 96 232 173 229 315 97 10 215 365 186 320 67 244 69 70 33 158 268 211 386 261 203 181 88 89 51 108 107 154 303 148 3 134 118 174 216 50 8 58 313 115 304 175 68 144 185 82 126 62 152 93 143 45 74 92 120 231 64 111 387 124 2 318 65 327 160 252 290 330 7 399 76 14 282 75 53 > 40 1 -0.57 10 0.57 11 0.28 12 0.62 13 -0.29 14 -0.29 15 -0.14 16 -0.15 17 -0.15 18 -0.11 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 0.54 25 -0.15 26 -0.01 28 0.37 3 -0.28 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.37 5 -0.73 6 -0.54 7 -0.8 8 0.5 9 0.12 > 5.6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 5 3 22 23 25 26 rings 6 15 16 17 19 20 21 rings 6 5 6 8 9 10 12 rings > 26 > 0 > 1 > 0 > 2 > 0 > 1 > 32 > 0408E62900000009 > 65.144 > 50.754 > 10 15 16226341360602103551 10411042 1 17909271274691557438 10673678 19 17846500365528238998 11135609 127 18060411430622380320 11456790 92 18334292029323103160 11524674 6 15430046452807021385 11646440 116 17749112162453685589 12035758 1 17385444336759962077 125118 31 18341616988535468105 12925494 130 18267301117704328960 13167372 99 18272090461347347552 13533116 47 17604707759912847290 13685833 64 8934997070787585711 14216079 64 9439405718448430001 14429380 56 18340476812336454941 14565420 104 18333447638294143578 14598715 104 17603856755794165213 14849402 71 18343022229311119921 15048467 5 18131068200002853535 15183329 4 16415765232330251193 15198563 99 13542475224309717419 15419008 145 18264480686133476176 155225 6 18192717975918491556 15840311 113 18412549778273396661 16120349 18 18412259524488975797 16994733 274 18131061649887258795 19427546 62 18343022198771764238 20157964 124 18273498953291968398 20715895 44 18413390947391250290 20771845 171 16773803541615652879 21033648 29 17967816102366327210 21150785 3 15985097501593320399 21285901 2 11743844642496828690 21298829 104 18271804687573207952 21307412 95 11743841408376282477 21641784 216 15410625752575853771 21792934 111 17676202425946404917 22122407 14 18202012035410392713 22224240 67 17967533459190400955 23559900 14 17968387805616631078 23576562 1 14835532836299037769 24771293 8 18261111906801247677 2838139 119 18411412887096532213 33382 64 7925914772659022270 33532 11 8142082057536563305 3472631 163 18272373083017205014 34797466 226 17989213607954933807 3711267 37 17845386453777895529 397830 11 18263093252724828531 4073 2 18335423512477011483 4340502 62 17894633621543734715 44555599 121 18202007594794049065 465052 167 12035447238133197442 5104073 3 18114459063068522746 5385378 56 17749669580368579466 54039377 194 10665489822543906920 5718773 13 9367084241662631492 5758199 1 18187651267528664043 58902169 19 17846490435526752604 59682541 35 18040440993049008073 6328613 192 18201719536133399297 > 496.65 21.51 2.96 1.13 24.84 1.88 0 15.31 -2.85 -4.38 -0.92 0.21 -0.36 0.28 > 1073.073 > 269.3 > 2 5 10 $$$$