68281279 -OEChem-05082415483D 61 63 0 1 0 0 0 0 0999 V2000 -0.7206 0.2383 -0.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9107 -1.3085 -1.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 1.3067 -1.5217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 3.0049 -2.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5827 -0.0814 0.4542 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2202 2.6632 -0.2509 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 -1.2250 -0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2414 0.7611 0.3397 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 1.2409 1.7097 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4957 0.7685 1.1054 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8917 0.1045 1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 1.9120 0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7543 0.7577 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6553 1.7886 3.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 -1.0403 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 -1.1304 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9818 -1.7893 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5757 1.5978 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0110 -0.0989 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4295 -1.8618 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 -3.1854 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 3.8035 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -3.2553 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 -3.9154 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 2.3850 -1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 -1.9467 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0816 -0.9993 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5145 -0.2816 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 -0.8378 1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5890 0.5779 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7924 0.0467 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2668 2.0427 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 0.0296 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 0.3029 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4231 -0.8369 2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 1.4937 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 2.5751 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8603 1.4463 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 1.0500 3.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 2.0459 3.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 2.7026 3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3912 2.3243 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 2.1563 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5769 1.0035 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9003 0.5416 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0791 -0.7782 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0746 -0.7000 -0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9634 -3.7140 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 3.4844 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3878 4.6013 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 4.1902 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2776 -3.8729 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 -5.0006 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6995 -0.2266 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 -2.5476 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9383 -2.6386 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 1.1231 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0356 -0.3860 -1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 -1.3789 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9654 1.1603 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 0.2091 2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 25 1 0 0 0 0 3 57 1 0 0 0 0 4 25 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 6 25 1 0 0 0 0 7 20 1 0 0 0 0 7 26 1 0 0 0 0 7 54 1 0 0 0 0 8 30 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 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 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 68281279 > 1 > 1 26 21 15 17 24 6 13 22 30 19 18 16 10 28 29 31 2 9 23 12 3 25 11 32 8 14 27 7 20 5 4 > 36 1 -0.36 10 0.28 11 0.3 12 0.3 13 0.3 15 0.54 16 0.08 17 0.09 2 -0.57 20 0.1 21 -0.15 22 0.3 23 -0.15 24 -0.15 25 0.78 26 0.51 27 -0.14 28 -0.15 29 -0.15 3 -0.65 30 0.16 31 0.16 4 -0.57 48 0.15 5 -0.66 52 0.15 53 0.15 54 0.4 57 0.5 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 7 -0.87 8 -0.62 > 8 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 acceptor 3 13 18 19 hydrophobe 3 3 4 25 anion 6 16 17 20 21 23 24 rings 6 8 27 28 29 30 31 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0411E3BF00000001 > 112.5944 > 50.746 > 10670039 82 18269571468203958278 10675989 125 17322381607215692607 10906281 52 18130239219215994071 1100329 8 18339927133330843843 11513181 2 17560246795161305855 11582403 64 15870803039920682988 12107698 1 17530684325473911645 12422481 6 17900283912935649801 12788726 201 18334864892224930328 13004483 165 18187355511669487172 13782708 43 15937276497963950209 14020679 6 17749394805572102979 14068700 675 18059001891180655433 14117953 113 18337108956691356662 14394314 77 18412548716783991249 14787075 74 17775563100602966499 14790565 3 18340489958719748513 14840074 17 18261969487295269316 14955137 171 18338537290709742115 15297060 5 18060426815443538170 15575132 122 18262243222714597572 15840311 113 17843135705924741985 17980427 23 18130504236035918823 18336668 15 18410289259143077225 18769570 83 17459185192631836957 20600515 1 18411703218232588302 20642791 178 18189627196712157303 21304303 64 18186803578027677117 23559900 14 17845925359739060856 3178227 256 18335995237702447715 350125 39 18337674239039366135 463206 1 18263649635346121716 469060 322 18261401000780778944 7226269 152 18060421326258542601 > 594.56 11.09 4.03 1.82 9.6 0.75 -0.54 -0.58 -0.74 -1.35 1.08 -0.23 -1.62 -1.01 > 1256.815 > 328.7 > 2 5 10 $$$$