5771742 -OEChem-04242422283D 57 56 0 1 0 0 0 0 0999 V2000 0.1150 -3.8588 -2.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 0.2042 1.7734 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1393 -1.0116 -1.9788 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 2.5764 -2.5974 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 2.0653 -0.3857 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 0.0757 1.0536 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8669 -1.1311 0.1075 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4501 1.3903 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 -3.1163 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 -2.7871 -1.6601 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9507 -2.0100 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 -1.3888 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2336 -2.4132 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4969 -0.1519 2.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 -2.5354 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 2.5794 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6767 -1.3302 1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 -0.9893 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 -0.8501 3.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 3.6434 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 3.7811 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9688 -1.7125 2.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6614 3.1737 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4705 3.2291 -1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8223 2.5678 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 0.1984 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 -2.0191 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 1.5740 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 1.2961 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3392 -4.0497 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 -3.3374 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 -1.9122 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 -1.0820 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 -1.8119 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3789 -0.6065 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 -3.3535 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0301 -2.5950 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 -3.3367 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 2.5869 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -0.3831 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 -1.1630 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0577 -0.8741 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 -0.2550 3.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 -1.8422 3.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9138 -0.9605 3.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 4.4594 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 4.8482 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 3.3315 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8466 -2.6410 3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7814 -1.8532 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2668 -0.9246 3.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5881 2.1293 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 3.7020 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8915 -3.5901 -3.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 2.7180 -2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6256 4.2736 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 2.1394 -2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 54 1 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 25 1 0 0 0 0 4 57 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 27 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 39 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > 5771742 > 1.2 > 1 83 50 46 25 85 91 117 72 94 26 58 41 34 116 79 113 42 75 115 56 88 43 37 106 64 62 86 76 109 29 45 12 90 39 60 107 13 49 114 73 32 65 84 53 52 54 28 7 20 102 3 97 44 80 87 6 33 61 103 89 16 101 48 96 57 111 31 10 95 55 40 99 110 5 112 24 22 77 47 70 92 18 59 78 82 30 81 27 67 108 17 23 38 104 98 100 15 36 35 105 74 51 9 2 63 4 14 69 68 11 19 66 71 93 21 8 > 26 1 -0.68 10 0.42 12 -0.29 14 0.45 15 -0.29 16 -0.29 18 0.45 19 0.06 2 -0.57 20 -0.29 21 0.14 24 0.06 25 0.66 3 -0.57 35 0.15 38 0.15 39 0.15 4 -0.65 42 0.06 46 0.15 5 -0.57 54 0.4 57 0.5 6 0.06 7 0.2 8 0.14 > 15 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 20 21 23 24 hydrophobe 4 9 11 13 17 hydrophobe 5 6 7 8 12 16 hydrophobe > 25 > 3 > 0 > 2 > 0 > 0 > 1 > 11 > 005811DE00000001 > 22.2136 > 55.881 > 12156800 1 17335681453693381541 12422481 6 18127956715440642536 13402501 40 18337677387107469125 13965767 371 17910669087869341689 17921350 177 18262226721143992593 20764821 26 18342444929227741549 21860390 5 17538018235017697307 238 59 17912342257204706927 3493558 16 16302361744769898974 35225 105 17897979401198687487 4409770 3 18196380225795853142 445580 8 17687469378988418089 6287921 2 17908437088065523379 > 485.14 7 5.88 2.84 5.68 4.65 -0.88 -1.79 -2.91 0.79 4.37 1.09 -1.02 2.3 > 929.588 > 294 > 2 5 10 $$$$