60184504 -OEChem-04182418533D 83 87 0 1 0 0 0 0 0999 V2000 0.0666 -0.9179 -0.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2513 -0.9523 -2.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 -3.6174 -0.4183 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6525 -1.1570 -0.4519 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -2.1598 -0.2678 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 -1.0120 1.5452 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 0.5252 0.8394 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 -2.7482 1.2748 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1530 -1.5825 1.1476 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3325 -2.2567 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 -2.0765 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 -3.4200 -0.9982 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7256 -3.4716 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 0.2764 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 -0.9650 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 1.4508 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 0.4293 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 2.4149 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 1.5939 -1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 1.8037 1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 1.1078 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3380 -3.6184 -1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 -3.4488 -2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5231 -0.6297 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -0.4175 2.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5149 0.4552 1.1049 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9695 -0.3805 1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 3.7502 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 2.2323 -2.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4007 2.4599 2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 1.2510 -2.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 4.4193 1.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9045 2.3739 -3.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0276 3.7817 2.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 1.8802 -3.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8822 0.2848 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9760 1.8568 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1646 0.9029 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8554 -0.4898 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4203 0.7464 -1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1110 -0.6464 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3935 -0.0283 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6515 -3.4805 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 -0.8813 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -1.3025 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 -2.9448 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 -2.8517 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8735 -2.5138 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6925 -4.2372 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 -4.0085 2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 -4.2239 2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 -2.7686 3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 0.9809 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 0.4682 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4188 -4.5905 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 -2.8554 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -2.8450 -3.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9141 -3.1177 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -4.4756 -2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 -1.0444 3.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8493 0.5745 2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 -0.3306 3.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6740 0.4027 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6280 -0.8397 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1914 -1.1353 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8845 0.1912 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 4.2611 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 2.6165 -2.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 1.9707 2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 0.8750 -2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 5.4478 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2176 2.8650 -4.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4975 4.3192 3.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 1.9858 -4.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 -3.7674 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 1.9444 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7209 2.6391 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1143 2.0785 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4315 1.4928 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6470 -0.9788 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6388 1.2224 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8685 -1.2504 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3706 -0.1515 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 75 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 28 2 0 0 0 0 19 21 1 0 0 0 0 19 29 2 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 32 1 0 0 0 0 28 67 1 0 0 0 0 29 33 1 0 0 0 0 29 68 1 0 0 0 0 30 34 1 0 0 0 0 30 69 1 0 0 0 0 31 35 1 0 0 0 0 31 70 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 40 1 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 39 80 1 0 0 0 0 40 42 2 0 0 0 0 40 81 1 0 0 0 0 41 42 1 0 0 0 0 41 82 1 0 0 0 0 42 83 1 0 0 0 0 M END > 60184504 > 1 > 3 25 27 34 17 35 37 7 38 9 42 26 1 40 6 13 12 45 41 23 36 21 15 18 33 39 30 28 29 16 19 43 10 24 20 8 14 31 32 44 2 4 22 11 5 > 51 1 -0.56 10 0.3 11 0.3 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 19 0.05 2 -0.57 20 -0.15 21 -0.14 22 0.28 24 0.57 25 0.3 26 0.2 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.66 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 9 0.28 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 7 cation 5 7 14 16 18 20 rings 6 18 20 28 30 32 34 rings 6 19 21 29 31 33 35 rings 6 36 38 39 40 41 42 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 039657B800000003 > 135.8941 > 55.912 > 11093857 51 17969525799291360878 11115154 58 17913236198427672417 11443803 9 15913043287837560376 11505856 67 16757749932795020708 12128747 34 18341049627323891461 12166972 35 17917433056229114587 12422481 6 17896302757440494761 13165053 68 17773302638130999815 13533116 47 18341619209265298485 13636023 51 18041559243345446088 14040221 178 18269275840666487797 14068700 675 17774165565764158602 14725015 67 17387393671648968315 15274700 34 17535475048165826579 15444296 8 16910905903011897380 15684973 49 17690283033311712708 15840311 113 18412261740908059785 19319366 153 17632003264789309088 1979834 28 18040430014759418257 20587220 17 18059562599298934793 21033648 29 18117270569745073688 21133410 230 17606098621031444336 22121540 332 18409166619454724828 22149856 69 18191051031181650523 23559900 14 18114759186998427689 376196 1 18195241341933752290 513532 50 18335138674429852331 550186 83 16370730326551010404 563151 74 18058999692104931848 57527293 21 17534319414053122352 6004065 56 18271810077709529322 77296 10 18343302591838059583 86090 222 18187086113687255915 > 825.92 15.39 5 3.29 41.28 0.82 -1.73 -0.86 2.61 -9.79 0.83 -2.25 -1.78 4.01 > 1781.318 > 453.7 > 2 5 10 $$$$