7061097 -OEChem-04262406413D 61 63 0 1 0 0 0 0 0999 V2000 1.2917 0.0074 -0.2166 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 1.9384 -0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4728 0.6113 -2.7613 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 3.0736 -0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 -0.4477 -1.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 -0.3171 1.0367 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7044 -0.7180 0.9028 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5767 -0.6515 -0.3338 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0347 -0.0804 -0.5439 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8057 -2.2522 0.5709 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0344 1.1980 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 -2.1507 -0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 -0.3008 2.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -2.6073 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0561 1.4255 -0.1594 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4685 1.7042 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 -1.0890 2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 0.8711 0.2173 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2056 1.0070 1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4064 -0.1668 -2.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1388 -0.8634 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 -2.8013 0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7108 0.2464 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2377 2.2103 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8872 0.1531 -1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9673 -0.1372 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 -2.8177 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 1.7756 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 1.4441 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8789 -2.3781 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 -2.7629 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -1.0249 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 -0.1906 3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -3.6938 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 -2.1666 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 2.0231 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1041 1.2851 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 2.7869 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 -0.9553 3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 -0.7428 2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 -2.1649 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 1.8442 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 1.1775 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 0.2093 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 -1.1895 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1006 -0.7358 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1367 -0.5279 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0950 -1.9346 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -2.3867 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 -2.6363 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1813 -3.8880 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8364 -0.7434 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 0.8324 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 2.6794 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 2.1552 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6458 2.0194 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -0.4651 -2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9087 1.1215 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 1.4839 -2.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0694 2.8696 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 0.1252 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 56 1 0 0 0 0 3 20 1 0 0 0 0 3 59 1 0 0 0 0 4 24 1 0 0 0 0 4 60 1 0 0 0 0 5 25 1 0 0 0 0 5 61 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 10 27 1 0 0 0 0 11 16 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END > 7061097 > 0.8 > 2 1 3 > 15 1 -0.56 15 0.28 18 0.28 2 -0.68 20 0.28 24 0.28 25 0.28 3 -0.68 4 -0.68 5 -0.68 56 0.4 59 0.4 60 0.4 61 0.4 7 0.28 > 6.2 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 5 1 7 13 18 19 rings 6 6 7 8 10 12 14 rings 6 6 8 9 11 15 16 rings > 25 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 006BBE6900000002 > 109.7115 > 60.918 > 10366900 7 15936694860407382365 10498660 4 18265603463229212069 10863032 1 18411979122863653395 10948715 1 18334292101957712451 11221954 11 17025134242809042637 11578080 2 17026319563583137066 11640471 11 18042668680225573856 12035759 4 17988369152321674938 12173636 292 18269831076937980765 12202030 40 13829545679880626679 12363563 72 15195295217938649464 12592029 89 18409735070670200202 12633257 1 13118819134514278468 12788726 201 13326313484113661155 12892183 10 13479132363358982869 13134695 92 17972301924733825482 13140716 1 17695323151985791051 13224815 77 18334848420724189331 13544653 18 11815622939269871828 13583140 156 17386546042883885411 14142880 1 17752196455768129357 14251757 17 18200611253813341574 14713325 29 17605866778544331650 14787075 74 17897718997822440451 15163728 17 17241042081427854789 16945 1 18128231545759963371 17134986 127 18410292514702011376 17349148 13 18339059524272769642 17980427 23 18049968204577907120 18186145 218 18411131480617823396 18981168 100 18261402160284818595 19862831 5 17847061077492378082 20626108 58 13758064203960186332 20645476 183 18342737386773327271 20775530 9 14188144885740662396 21475661 188 14999337949164925855 21524375 3 17967528008275314362 21731516 1 14404637574419527194 21756936 100 16081944775159395172 21864079 5 18410848876260347313 22393880 68 18059848433408377637 22907989 373 18120397580840263838 23114952 82 18042683897199855367 23419403 2 16812129153995646010 23493267 7 18114186349566366715 23557571 272 17912914273670605226 23559900 14 17845653793874225008 23598291 2 17698452031012317137 238 59 18412545396752516154 25 1 18187087226215413778 2637199 183 18335146388143214382 2748010 2 17335306799796589171 3286 77 16082187633584195395 463206 1 16415489250500876022 474 4 18261667082890119577 5161694 15 17917994988016622220 633830 44 18342172288809133629 9981440 41 18193261108538374944 > 485.14 7.41 2.73 2.07 1.44 0.33 0.31 -2.54 3.83 0.89 -0.06 -0.08 -0.02 -0.11 > 1004.245 > 277 > 2 5 10 $$$$