200742 -OEChem-03282411123D 54 55 0 1 0 0 0 0 0999 V2000 -0.0122 0.5720 1.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3730 2.7125 0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 -3.5667 1.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 0.0514 -0.2494 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1106 -1.5214 -0.1655 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7508 0.6862 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 -2.1252 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7066 0.4266 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 -2.2199 -1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 0.3950 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 0.5346 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 0.6367 -1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0779 1.9280 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 -3.8672 1.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 -4.1010 1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 -0.7223 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9201 1.2537 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9576 0.8752 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 0.9773 -2.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2491 2.3106 2.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2648 1.0965 -1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1408 -0.9905 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 0.9854 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8735 -0.1367 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 3.8093 2.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9163 -1.7081 0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6018 0.3136 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 1.7675 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -1.9694 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 -1.6132 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 -2.2749 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1543 -1.7364 -2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -3.2492 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4497 0.3638 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 0.5309 -2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7191 -3.3017 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5517 -4.9341 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 -3.6834 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 -3.6631 2.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 -3.9127 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 -5.1885 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 -1.3884 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 2.1426 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 0.9666 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 1.1428 -3.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 1.7990 3.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 1.9736 2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 1.3598 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6179 -1.8608 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8353 1.6529 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9200 -0.3441 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 4.1753 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3926 4.0547 3.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 4.3494 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 12 19 2 0 0 0 0 12 35 1 0 0 0 0 13 20 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 17 23 2 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > 200742 > 1 > 1 4 2 3 > 32 1 -0.43 10 -0.14 11 -0.15 12 -0.15 13 0.66 14 0.27 15 0.27 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.06 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.81 34 0.15 35 0.15 4 0.42 42 0.15 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 50 0.15 51 0.15 6 0.14 7 0.27 8 -0.14 > 9 > 6 1 2 acceptor 1 25 hydrophobe 1 3 cation 1 9 hydrophobe 6 10 16 17 22 23 24 rings 6 8 11 12 18 19 21 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0003102600000001 > 84.3011 > 30.446 > 10366900 7 18410852205492419799 10906281 52 17844821480319786080 11421498 54 18337962203400249545 11578080 2 17615144603182192737 12293681 160 18343310283697420104 12553582 1 17846493691613453317 12592029 89 17967818210899772958 12788726 201 17988376909534226216 13004483 165 16528611108370709827 13009979 54 17981879748784970563 13140716 1 17908676756242245643 13149001 5 18054512679514521348 133893 2 17681575653060711366 14020679 6 17838585080304789712 14028597 1 18342458093423693304 14787075 74 18272087265828700772 14844126 61 14963576771548314841 14943834 7 17837220272446356792 15420108 30 17190399503929827312 15775530 1 17549544462498388816 16945 1 18187362142518685316 19319366 153 18408318887309915031 19765921 60 18410020909475556141 19784866 9 18336260163383747727 20600515 1 18269540797516145048 20602899 9 18188226372022982486 20691752 17 18119786244091585405 21033650 10 18055388840301421876 21285901 2 16056054428309877261 21421861 104 18050856515794813075 21452121 99 17900818558922052074 23402539 116 17917992785052035604 23419403 2 17479757342812820843 23558518 356 17984167901744843180 266924 1 18125169238146035536 266924 78 17681864841445277189 3380486 77 18334297582827098988 394222 165 18336553694159662850 56638632 33 17899945306351246147 59554788 281 18337684048701842044 7226269 152 18271805752819614208 81228 2 18058754458389559224 > 497.77 6.61 4.36 2.51 4.17 3.58 0.94 -1.57 -3.95 -1.46 5.02 -1.04 -0.8 -1.69 > 1039.405 > 280.6 > 2 5 10 $$$$