69022112 -OEChem-04252411073D 57 59 0 1 0 0 0 0 0999 V2000 -0.4600 2.8126 -0.2386 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 1.1066 -1.7738 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 0.5797 2.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 -1.3205 1.2121 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 1.1664 0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 -2.5448 -0.7182 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 -2.6513 -1.6412 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 -3.7750 -2.6638 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 -1.0924 0.9401 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6839 -0.0576 -0.1854 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2262 -0.6805 2.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1682 0.2464 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7013 -0.3817 1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8902 0.6519 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 -1.7595 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 1.6421 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -1.3793 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5959 3.4249 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 -1.8650 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 -0.5576 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 4.7101 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 2.4570 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 3.7363 -2.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2144 -2.9483 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 -1.5058 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 -0.2142 1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 -0.6890 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8421 0.8882 2.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 -2.0391 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 -0.4786 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1418 -1.4792 2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 0.2026 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6557 -0.6471 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 1.0417 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1698 -0.0229 2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2165 -1.3094 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9597 0.7753 0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5220 1.6264 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7988 -1.3200 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 1.7092 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9739 -0.1646 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 5.2362 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 5.3883 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 4.4947 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 2.9650 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 1.5787 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0194 2.0984 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 4.4536 -2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 4.1760 -2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 2.8715 -3.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0202 -1.8645 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8854 -0.4648 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3868 -4.1047 -3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 -4.0262 -2.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0494 1.5280 3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 1.4620 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4558 -0.0119 2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 39 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 40 1 0 0 0 0 6 15 2 0 0 0 0 6 24 1 0 0 0 0 7 19 1 0 0 0 0 7 24 2 0 0 0 0 8 24 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 11 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 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 27 52 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 69022112 > 1 > 1 83 46 5 80 21 90 54 76 20 18 53 40 29 16 35 19 77 91 17 57 72 10 75 14 13 69 81 89 85 61 11 22 44 87 82 70 38 30 49 71 58 45 9 31 8 24 4 6 64 79 95 88 28 33 50 27 67 65 86 32 73 42 59 3 92 15 84 2 12 25 56 63 39 36 68 60 78 94 7 62 66 93 34 47 26 55 96 23 74 37 48 52 41 51 43 > 27 1 -0.43 10 0.3 15 0.41 16 0.78 18 0.28 19 0.31 2 -0.57 20 -0.15 24 0.72 25 -0.15 26 0.08 27 -0.15 28 0.28 3 -0.36 39 0.4 4 -0.87 40 0.37 41 0.15 5 -0.73 51 0.15 52 0.15 53 0.4 54 0.4 6 -0.62 7 -0.62 8 -0.9 9 0.37 > 8.2 > 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 8 donor 4 18 21 22 23 hydrophobe 4 6 7 8 24 cation 6 17 19 20 25 26 27 rings 6 6 7 15 17 19 24 rings 6 9 10 11 12 13 14 rings > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 18 > 041D31A000000001 > 92.1821 > 50.779 > 10165383 225 18060144232565270106 12156800 1 13201944700259773620 12403259 226 17981610364236442318 12422481 6 18117821399939290656 12633257 1 18040154054277960755 133893 2 17246935729903530086 13965767 371 18272356578038180930 14142880 1 17913180316909215162 14713325 29 17760386400414529678 14840074 17 18263638631967353360 14955137 171 18265357116489354291 15324884 4 18340773645715568159 15420108 30 18052817232748449808 15463212 79 16892871098844662173 15840311 113 17630337333845188929 17980427 23 18338791342483577163 17980427 26 16055161629284208122 18365409 1 17630306744840200127 18785283 64 17970935425539389817 1979834 28 18271255953886878163 20600515 1 17677050135967446093 20905425 154 17610373758157866267 21033648 29 18272929393325363411 22149856 69 17772220672447175827 23557571 272 18044097838971911494 23559900 14 17679024798605890955 238 59 17480825690252816974 3187 122 18187922816171438673 3298306 158 17826815903187664781 3411729 13 17825693276404473841 35225 105 17250276866973869784 3524813 1 18200588099581195738 469060 322 18047155756976755770 484985 159 14930088430773480442 5939293 188 18261402181791290253 6287921 2 18202291272830129455 81228 2 17757846532659436493 9925002 15 17839163453010918895 9981440 41 17189479311281147408 > 533.71 7.28 4.84 2.43 3.51 4.83 -0.13 -0.68 -6.19 -2.01 4.11 -0.86 -0.7 0.82 > 1131.13 > 296.3 > 2 5 10 $$$$