55994 -OEChem-05102416463D 46 47 0 1 0 0 0 0 0999 V2000 3.3274 -2.9901 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 -0.3431 -1.3377 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8722 0.4706 0.6675 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4701 0.4753 -0.7438 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3947 0.8058 0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6613 1.5113 -1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 1.8997 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 -0.9153 1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2973 -0.9546 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 1.2618 1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2645 -1.7669 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 1.6832 1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6422 0.5701 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0880 1.0401 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0004 0.0056 -0.0597 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1815 -1.2695 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 -2.2840 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 0.8000 -2.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3359 1.2445 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5356 0.7331 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 -0.0736 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 2.3980 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 1.1198 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 1.9840 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 2.8780 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 -0.9398 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 -1.2757 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3545 -1.1028 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 -1.2528 -1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1967 2.1057 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 0.4538 2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 2.5661 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 1.9937 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2291 0.2559 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6161 -0.2984 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 1.2851 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.9835 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 0.4554 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 -1.0216 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 -1.7581 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 -2.6248 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 -3.1620 0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0630 -1.8556 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4149 1.3528 -1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2056 1.4539 -2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2297 0.4477 -3.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 M END > 55994 > 1 > 1 4 48 20 415 372 349 471 300 536 67 621 480 216 572 93 530 141 7 12 613 577 170 418 532 53 154 376 5 416 362 105 312 430 408 14 268 404 139 590 238 186 280 485 558 68 306 34 74 273 356 108 197 243 221 405 55 2 475 320 59 106 546 15 43 165 600 81 588 10 122 310 33 9 420 30 249 240 402 84 17 174 58 504 332 37 199 507 38 32 47 482 365 46 114 403 69 66 88 124 143 160 434 509 149 194 95 339 6 201 142 353 144 188 179 537 19 393 462 159 137 614 35 608 481 173 347 49 89 352 378 181 191 316 121 56 85 134 147 261 279 489 472 396 435 340 236 439 556 619 22 228 180 13 39 29 499 601 172 351 454 3 11 214 250 70 16 298 26 324 50 161 > 7 1 -0.57 11 0.45 15 0.28 18 0.28 2 -0.56 8 0.06 9 0.06 > 8 > 6 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 4 10 12 13 14 hydrophobe 5 3 4 5 6 7 rings 5 3 4 8 9 11 rings > 18 > 0 > 4 > 0 > 0 > 0 > 1 > 3 > 0000DABA00000001 > 36.6267 > 30.827 > 10042902 136 17911531896024891398 10062212 137 18059012779096661779 10090160 65 17915447510134012472 10498660 4 13045944620563832503 10928967 22 18059581333993805135 11543360 7 17749391511479658369 11578080 2 18198889337027006088 11796584 16 18130236938603911373 12363563 72 17632572743171933441 12553582 1 17418095442347866525 12596599 1 17385998438880638117 12616999 72 18261117425781214908 12670546 177 17749676302060189313 12824470 246 18131079211945456193 14251757 17 18187082845291198211 14252887 29 16630813222464726704 14576447 43 18410584993643215232 15239191 94 18131071554187396513 15342168 16 12757422788448294463 15375462 189 17704071828136501617 15537594 2 17846505880245083183 17834072 32 7997976769339193395 18186145 218 16660657219111556592 18915474 69 18410863156757055241 19107657 9 13262682491408894709 19734167 9 14189280603963394038 20281475 54 18341901787806024553 20291156 8 18202286883363101041 20626108 58 18261099739169187730 20645477 70 18186810175181547176 20775530 9 17693943990474119846 21054139 6 18339371863406383510 21315759 227 18411132567419122795 21503847 285 9295291638368505192 21713013 43 18259703415352517943 22646028 28 18130791126829291201 231179 274 8142088666979379648 235170 7 17894910754344854583 23557571 272 17896021300102894425 251288 83 16056583366458770872 312425 83 17458347403183214231 4259306 186 18339357591346479943 46194498 28 17604155920791134327 474 4 9583219622926141544 5161694 15 17530965735282177613 5281201 14 17530965774074124469 633830 44 16805897207835847785 88748 71 18339651035875091283 9841814 1 17203330043438610848 > 358.69 9.97 2.42 1.73 9 1.47 -0.44 5.9 -1.92 -0.76 0.08 0.26 -0.67 -0.09 > 717.225 > 215.3 > 2 5 10 $$$$