44633871 -OEChem-04252402533D 56 55 0 1 0 0 0 0 0999 V2000 1.8476 1.2139 -2.3956 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6461 0.9180 -2.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3714 -1.0091 -1.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6608 0.2405 -0.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 -2.4092 0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5796 1.7248 -1.2816 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5036 -2.0950 1.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6896 1.6717 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 -1.5756 1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6509 2.7991 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 -2.8907 1.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 0.8952 -1.1086 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8570 -1.9581 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 2.7279 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -2.6701 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 -1.1746 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5634 -0.5448 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9567 -1.2353 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 3.7967 1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1937 -1.4660 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1886 3.6823 2.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4559 -0.6415 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -2.2406 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 -3.4751 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 2.7571 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 0.7149 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 1.7297 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 -1.0214 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0559 -2.2812 2.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 -0.5124 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -1.7317 1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 3.7681 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 2.7549 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 -3.9606 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4179 -2.6212 2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 1.3365 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 -3.0301 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 -1.7899 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 2.8275 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 1.7404 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 -3.1375 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 -3.2057 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6291 -1.3746 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9402 -0.1012 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9702 -1.0772 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 -0.7150 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8297 4.7906 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9162 3.7250 0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 -1.2597 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 -2.5245 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 1.7925 -2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 2.7144 2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 3.7824 3.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 4.4693 2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 0.6692 -3.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1962 -0.4826 -1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 51 1 0 0 0 0 2 12 1 0 0 0 0 2 55 1 0 0 0 0 3 22 1 0 0 0 0 3 56 1 0 0 0 0 4 22 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 17 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 M END > 44633871 > 1.6 > 1 66 34 71 9 8 25 60 69 82 12 7 88 51 101 73 37 23 44 36 98 47 76 22 80 54 58 5 62 35 38 4 29 39 78 56 97 28 45 67 15 30 94 75 93 11 43 2 3 42 65 87 84 13 99 20 21 18 6 100 77 72 33 17 31 26 68 90 95 52 61 91 32 53 63 59 79 27 57 24 92 55 64 16 89 48 50 10 19 81 85 83 70 41 46 86 40 49 96 74 14 > 16 1 -0.68 12 0.42 15 0.14 17 -0.29 18 -0.29 2 -0.68 20 0.06 22 0.66 3 -0.65 4 -0.57 45 0.15 46 0.15 51 0.4 55 0.4 56 0.5 6 0.28 > 15 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 22 anion 4 8 10 14 19 hydrophobe > 22 > 0 > 2 > 1 > 0 > 0 > 1 > 1 > 02A90F0F00000001 > 11.7432 > 45.737 > 10675989 125 18335984288923896696 12769317 202 18041554844781956970 12788726 201 18271817799575008457 14464042 87 18411417267625680883 14931854 50 18335708251570104878 15322687 12 18040711523589478103 17138139 8 18412832382161951872 21315764 21 17967815002453837693 513532 50 17702372034562170570 581034 39 17629773262435284915 6287921 2 16686833021961674841 6438754 60 18271527614963615755 7471813 234 18338505357654296018 > 429.27 10.9 4.91 2.31 14.59 3.95 0 -5.42 6.94 0.27 -3.64 -0.51 1 -4.76 > 797.665 > 268.3 > 2 5 10 $$$$