54686104 -OEChem-04192421003D 50 52 0 0 0 0 0 0 0999 V2000 1.1165 -3.2734 0.9032 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6548 -0.1057 -2.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 0.3454 -1.2055 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 1.5962 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 2.8218 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 2.7846 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 -0.0354 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5187 3.9972 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 -1.7164 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 -0.4248 -1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -1.2361 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 -2.0911 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 -2.5038 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9323 3.9955 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 0.7771 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2754 -1.5691 1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 -1.9139 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5267 0.4197 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 5.1607 1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3843 -0.7499 1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 -2.0902 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2313 -1.1891 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6443 -1.5416 1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3585 -0.6406 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 -0.8169 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5584 1.6646 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 1.5786 -2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 3.7179 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 2.9285 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 2.7604 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3926 1.8805 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 4.9167 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2067 4.0224 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2447 -2.5641 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -3.5549 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 4.0194 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 3.0591 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7261 1.7017 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1984 -2.4810 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3909 1.0584 1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 5.1427 2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 6.1164 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 5.1092 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 -1.0305 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2886 -3.7518 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 -2.6550 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0962 -1.0536 -2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8055 -1.6795 2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0772 -0.0789 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4431 -0.3904 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 45 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 41 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 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 54686104 > 0.8 > 2 16 1 78 44 98 93 70 86 68 56 92 9 96 26 60 66 95 94 40 52 64 71 36 38 58 88 65 14 30 34 82 8 76 63 47 74 85 29 77 3 22 37 89 33 55 35 53 73 69 25 81 15 57 97 54 83 4 75 23 5 32 45 46 41 80 13 12 31 61 84 21 59 28 91 7 11 20 17 51 24 18 10 48 67 43 62 39 72 49 6 50 79 87 19 27 90 42 > 30 1 -0.53 10 0.62 11 0.03 12 0.05 13 0.28 15 -0.15 16 -0.15 17 -0.14 18 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.48 38 0.15 39 0.15 4 0.3 40 0.15 44 0.15 45 0.45 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 7 0.12 9 -0.12 > 7 > 7 1 1 donor 1 19 hydrophobe 1 2 acceptor 4 5 6 8 14 hydrophobe 6 17 21 22 23 24 25 rings 6 3 7 9 10 11 12 rings 6 7 11 15 16 18 20 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342719800000002 > 57.7536 > 35.543 > 1100329 8 18047472519895237908 12633257 1 18041288754852705259 12788726 201 18339375157504524332 13140716 1 17970626517984249359 13583140 156 17830177162184742179 13965767 371 17769404663288409955 14790565 3 17100878817663831788 14955137 171 18264501744015314554 15238133 3 18187372012733281247 15338160 23 18340193087060794152 15475509 84 18260554433115679505 17974551 9 17533786167470722755 17980427 23 17701814616848575007 19734167 9 17910965638281754417 20600515 1 17916315020032577800 20739085 24 18040435499506566926 21041028 32 18334568028121753486 21344244 78 18410007771424130587 3052486 1 18265070058208549364 345986 75 18188469337985184050 35225 105 17843385298736774009 392239 28 18122602089460526368 5282274 181 17690283707389728672 563151 40 17830758469134478106 56638632 10 17622141882307136848 653340 110 18126852595070734577 7226269 152 17906189686663320964 84936 182 17471574798885721012 > 497.77 7.53 5.42 1.84 0.4 9.31 0.13 -2.98 -3.7 3.79 -2.39 0.02 0.4 -1.75 > 1058.101 > 276.3 > 2 5 10 $$$$