6178113 -OEChem-04242421093D 72 74 0 1 0 0 0 0 0999 V2000 -6.9301 -0.8566 -1.8432 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 1.4594 0.5396 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9067 0.2672 0.4673 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4286 0.7549 0.2210 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4292 -0.5524 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 -0.3005 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 2.5604 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 0.6246 0.3761 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9141 2.0689 1.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 1.6790 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 3.5728 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 -0.6604 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 2.9505 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7859 1.4913 1.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7339 -0.3959 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8786 1.1430 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5651 -1.6739 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1559 -0.1130 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0902 -1.4827 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5003 -0.6496 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5525 0.3584 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4182 -0.5995 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8399 -2.8103 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8137 -1.9160 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9286 -0.2451 -0.5547 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2505 -2.3988 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2958 -1.2857 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8278 -2.9897 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -0.3631 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 0.2413 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 -1.6209 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9205 -0.2380 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 0.0388 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6167 -1.2384 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 3.1050 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3548 2.1080 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 1.2055 -0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0668 2.5085 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 2.8891 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 1.3166 2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 4.3056 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1762 4.1296 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9121 -1.2585 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0759 -1.2787 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 3.5993 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8710 1.5805 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 2.5240 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 1.0808 2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 0.1292 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8732 0.2596 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6381 1.8581 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3601 -2.3355 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2076 -2.2072 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -0.7919 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4412 -0.9723 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2552 0.8603 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6637 1.1093 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9933 -1.0092 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5025 -0.5204 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0409 0.4189 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5428 -3.3585 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9218 -2.6466 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6307 -3.4455 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6865 0.5462 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4225 -2.9678 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4032 -3.0947 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2696 -1.7327 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3843 -0.8031 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8743 -3.1681 1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 -2.7703 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0778 -3.9267 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7424 -0.1632 -2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 72 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 2 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 M END > 6178113 > 1 > 98 237 242 87 363 340 224 212 336 149 246 417 297 1 177 34 114 285 294 307 91 369 205 120 46 292 117 38 286 435 154 317 315 56 282 178 104 230 208 302 390 100 381 278 106 88 55 124 463 379 228 143 453 364 301 380 238 72 293 187 305 257 335 217 281 64 295 327 288 155 235 454 161 225 140 362 105 44 358 318 258 54 223 352 403 465 378 173 30 245 148 183 213 322 37 426 437 269 65 123 328 298 196 462 279 121 430 239 256 323 398 203 71 204 21 135 272 471 211 89 254 111 466 313 222 144 244 61 382 290 116 319 5 74 308 375 440 483 377 191 412 97 283 136 93 361 438 432 119 67 62 280 337 167 35 218 232 291 402 28 163 53 157 457 81 184 395 372 312 122 442 344 17 226 474 96 24 271 150 374 265 9 195 416 451 172 478 192 133 276 169 248 4 443 20 348 58 139 229 219 86 181 439 243 50 15 400 29 341 470 306 160 166 397 338 63 162 170 349 407 268 78 446 371 206 460 68 47 156 198 274 202 445 147 410 424 83 473 481 158 334 441 57 138 7 342 49 357 370 142 14 477 188 418 129 186 27 171 270 296 45 26 179 182 267 472 434 165 77 112 146 452 209 23 299 277 345 8 92 79 221 185 346 240 360 482 353 41 480 75 107 94 414 458 376 253 264 168 90 273 220 113 428 128 427 189 22 406 214 215 200 159 449 52 118 70 109 384 388 251 467 468 132 102 331 76 421 69 199 289 2 311 164 249 145 18 303 153 250 325 101 134 175 459 125 300 436 85 252 13 216 475 176 241 127 366 429 275 11 392 365 260 385 82 431 210 373 99 333 310 190 391 387 247 51 236 484 324 444 409 131 419 130 479 180 355 80 12 31 42 194 394 433 330 84 422 456 316 287 39 262 19 151 266 408 227 231 455 354 314 393 420 350 3 415 141 347 367 16 448 423 320 368 404 59 6 261 425 399 259 383 343 40 405 103 10 309 413 48 66 321 450 304 126 25 137 193 351 356 201 329 95 389 263 60 197 461 339 174 110 476 469 326 115 152 36 396 386 108 32 33 359 332 43 255 447 411 73 207 464 234 233 284 401 > 17 1 -0.68 10 -0.14 11 0.14 13 -0.29 16 -0.15 18 -0.15 20 -0.14 21 0.14 24 -0.28 25 0.28 26 0.14 28 0.14 4 0.14 45 0.15 51 0.15 54 0.15 72 0.4 > 8.8 > 8 1 1 acceptor 1 1 donor 1 14 hydrophobe 3 19 22 23 hydrophobe 5 2 3 4 5 6 rings 5 8 12 15 17 19 hydrophobe 6 2 4 7 10 11 13 rings 6 20 21 24 25 26 27 rings > 28 > 0 > 5 > 1 > 0 > 0 > 1 > 1 > 005E454100000062 > 69.3741 > 40.74 > 10076449 9 18060142038190182256 10411042 1 18408887342941995813 11408170 108 17632861902267513799 11456790 92 17703241693480689587 11963148 33 18409160000688996934 12645989 146 18339078315282690631 13248334 5 18048600618298744428 13402501 40 18409447012141562347 13631057 29 18337391535627486898 13673619 4 18202281394943795928 13690498 29 17894345579798990029 13782708 43 18272084977465173962 14117953 113 18411135836363709895 14341114 176 18338516456208244809 14420673 8 18335422400597232211 14556957 393 16226342408405215766 14675019 173 18334574672146088444 14931854 50 17603863386437575954 14955137 171 18343300413657020896 15324884 4 17982695707221146904 15392192 29 18262252070426225371 15510800 12 18201165373219186774 16087824 20 18263081025385843045 18335252 98 18412544328344740256 18603816 31 17703779345686379583 18608769 82 18412261727876101450 18643901 69 18336268955065751734 20554085 129 11386365993742256996 21033650 10 16950558823542675341 21130935 74 18198062693561302347 21150785 3 16950285100870826110 21267235 1 18412546500917703304 21304304 249 18412545439902909303 21307412 95 18335131025731427767 21344244 246 17968950820036838084 21362857 166 18338248051492906142 21424621 283 10231757786215130172 21756936 100 9439395814138177849 21781051 124 18202290195648283838 23559900 14 18263922314752101785 23569917 315 18264491875341589683 2838139 119 9006766571457200442 3004659 81 17749105620975796041 335352 9 18334009489669087325 4107672 100 17749384815836829509 4339292 15 18340196407022936774 437815 12 18272089404769406417 465052 167 18341334478086205580 54039377 194 18041008357970756107 5470011 282 17822016415474990022 54728670 133 16055761927882807352 59755656 215 18333726897157549243 6138700 20 18407760335418738203 636775 8 18340495483071272678 6376802 90 17835243346756624452 9896288 288 17630616617380873152 999808 66 18272089370926931382 > 570.36 23.3 3.4 1.19 23.54 0.98 0.14 -25.26 -4.8 0.01 0.17 0.1 0.28 1.75 > 1167.38 > 330.6 > 2 5 10 $$$$