55629408 -OEChem-04252408483D 59 61 0 0 0 0 0 0 0999 V2000 4.3882 0.3755 -0.0488 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 4.5589 -0.8805 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0204 0.5527 1.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1313 0.5590 -1.2764 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 1.6980 -0.6663 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 1.3345 -0.1106 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 3.4789 0.4296 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 0.0079 0.6887 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -3.1215 -1.3787 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 2.3783 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 2.5027 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1048 2.2703 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 1.3635 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 1.1334 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 3.5703 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6709 -1.2368 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 2.2876 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 4.5651 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 -1.8932 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4331 -1.8883 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0034 1.3191 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 -3.1630 1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 -3.7283 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 -1.1769 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 -2.4275 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0903 -2.5587 1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1299 -1.0826 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4982 -3.5838 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6476 -2.2389 -1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3317 -3.4895 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6187 -2.3667 1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 1.4487 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5682 2.5249 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6926 3.4587 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 3.2049 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 2.1112 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6386 0.4133 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.5331 2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 1.1303 -2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 0.1832 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 1.8112 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9399 2.5842 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7909 4.2090 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 5.4003 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9725 4.9152 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4862 -1.4322 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6763 -1.4350 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 -3.6934 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 -0.1167 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 -4.7162 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 -1.8595 2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 -3.5533 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 -0.1565 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 -4.5662 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 -2.1672 -2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7342 -4.3899 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 -3.1090 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.4929 2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 -1.3756 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 5 21 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 21 1 0 0 0 0 8 24 1 0 0 0 0 8 49 1 0 0 0 0 9 20 1 0 0 0 0 9 23 2 0 0 0 0 10 11 1 0 0 0 0 10 12 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 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 31 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 55629408 > 1.4 > 2 80 112 114 92 15 13 40 91 32 106 14 41 16 82 28 42 36 95 68 81 6 12 102 98 44 55 85 79 50 52 20 33 19 77 88 101 78 73 65 99 62 84 70 90 87 104 35 29 5 66 25 72 61 113 47 17 23 103 97 49 8 11 108 96 109 21 74 71 10 24 34 93 100 48 46 107 31 83 75 89 56 3 22 18 105 1 45 51 39 69 111 53 67 30 63 110 60 94 57 4 43 38 7 76 27 37 9 86 54 26 59 58 64 > 37 1 1.45 10 0.06 13 0.36 14 0.36 15 0.57 16 -0.01 17 0.36 18 0.3 19 -0.15 2 -0.57 20 0.16 21 0.57 22 -0.15 23 0.16 24 0.12 25 -0.14 26 0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 4 -0.65 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.57 50 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.85 7 -0.66 8 -0.55 9 -0.62 > 10.2 > 10 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 acceptor 6 24 25 27 28 29 30 rings 6 6 10 11 12 13 14 rings 6 9 16 19 20 22 23 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0350D66000000002 > 74.6655 > 50.766 > 10190206 1 17971782067078777260 11513181 2 18271531879729809502 11552529 35 18201160949213214296 12553582 1 18263939884703492249 13122387 1 18192716643924085514 1361 2 17620466252820290471 13631057 29 18342178882169540788 14251757 5 17979656536537306166 14659021 117 18337100156039668082 15297060 5 16975884763184739146 19315092 285 16699764825277525715 19930381 70 17906733953477011171 20764821 26 18335427850166893170 20775530 9 18410575132282324015 21133410 171 17687974930630539947 22113638 7 18052252100909158310 23559900 14 18048587411790039521 238 59 17905052795586631002 25265897 201 17628096502708181447 325973 47 18049160265632499495 445580 102 18046639068116300731 463206 1 18410577262396303017 5265222 85 17544780940425470676 5309563 4 18196653123517086599 57527585 103 17750538306450200979 613672 6 18267291222162533987 6433294 58 18267023847753477058 > 598.41 9.89 6.76 1.55 1.3 3.19 -0.01 -6.76 -2.13 -3.77 -0.02 0.08 -0.58 -0.8 > 1244.231 > 340.9 > 2 5 10 $$$$