COMPND HMDB0269351 HETATM 1 C1 UNL 1 16.780 6.195 1.256 1.00 0.00 C HETATM 2 C2 UNL 1 16.003 4.901 1.469 1.00 0.00 C HETATM 3 C3 UNL 1 16.899 3.746 1.540 1.00 0.00 C HETATM 4 C4 UNL 1 16.863 2.727 0.728 1.00 0.00 C HETATM 5 C5 UNL 1 15.932 2.556 -0.392 1.00 0.00 C HETATM 6 C6 UNL 1 15.093 1.294 -0.189 1.00 0.00 C HETATM 7 O1 UNL 1 15.912 0.175 -0.117 1.00 0.00 O HETATM 8 C7 UNL 1 14.210 1.180 -1.368 1.00 0.00 C HETATM 9 C8 UNL 1 12.896 1.026 -1.153 1.00 0.00 C HETATM 10 C9 UNL 1 11.997 0.912 -2.259 1.00 0.00 C HETATM 11 C10 UNL 1 10.713 0.760 -2.126 1.00 0.00 C HETATM 12 C11 UNL 1 10.082 0.693 -0.780 1.00 0.00 C HETATM 13 C12 UNL 1 9.408 -0.609 -0.703 1.00 0.00 C HETATM 14 C13 UNL 1 8.142 -0.777 -0.501 1.00 0.00 C HETATM 15 C14 UNL 1 7.240 0.328 -0.326 1.00 0.00 C HETATM 16 C15 UNL 1 5.935 0.166 -0.121 1.00 0.00 C HETATM 17 C16 UNL 1 5.058 1.336 0.053 1.00 0.00 C HETATM 18 O2 UNL 1 5.766 2.323 0.796 1.00 0.00 O HETATM 19 C17 UNL 1 3.823 0.972 0.768 1.00 0.00 C HETATM 20 C18 UNL 1 2.778 0.497 0.144 1.00 0.00 C HETATM 21 C19 UNL 1 2.752 0.289 -1.309 1.00 0.00 C HETATM 22 C20 UNL 1 1.671 1.144 -1.902 1.00 0.00 C HETATM 23 C21 UNL 1 0.329 0.813 -1.353 1.00 0.00 C HETATM 24 C22 UNL 1 -0.101 -0.548 -1.650 1.00 0.00 C HETATM 25 O3 UNL 1 0.521 -1.362 -2.360 1.00 0.00 O HETATM 26 O4 UNL 1 -1.314 -0.990 -1.098 1.00 0.00 O HETATM 27 C23 UNL 1 -1.849 -2.246 -1.296 1.00 0.00 C HETATM 28 C24 UNL 1 -3.238 -2.254 -1.868 1.00 0.00 C HETATM 29 O5 UNL 1 -4.130 -1.605 -1.025 1.00 0.00 O HETATM 30 C25 UNL 1 -4.150 -0.291 -0.703 1.00 0.00 C HETATM 31 O6 UNL 1 -3.301 0.507 -1.193 1.00 0.00 O HETATM 32 C26 UNL 1 -5.148 0.262 0.221 1.00 0.00 C HETATM 33 C27 UNL 1 -6.111 -0.778 0.665 1.00 0.00 C HETATM 34 C28 UNL 1 -6.917 -1.391 -0.431 1.00 0.00 C HETATM 35 C29 UNL 1 -7.854 -2.439 0.173 1.00 0.00 C HETATM 36 C30 UNL 1 -8.656 -3.071 -0.885 1.00 0.00 C HETATM 37 C31 UNL 1 -9.953 -3.091 -1.013 1.00 0.00 C HETATM 38 C32 UNL 1 -10.838 -2.420 -0.017 1.00 0.00 C HETATM 39 C33 UNL 1 -11.624 -1.387 -0.707 1.00 0.00 C HETATM 40 C34 UNL 1 -11.579 -0.109 -0.413 1.00 0.00 C HETATM 41 C35 UNL 1 -10.717 0.469 0.667 1.00 0.00 C HETATM 42 C36 UNL 1 -11.555 1.141 1.669 1.00 0.00 C HETATM 43 C37 UNL 1 -11.481 2.404 1.988 1.00 0.00 C HETATM 44 C38 UNL 1 -10.521 3.316 1.358 1.00 0.00 C HETATM 45 C39 UNL 1 -11.318 4.436 0.661 1.00 0.00 C HETATM 46 C40 UNL 1 -12.225 3.803 -0.387 1.00 0.00 C HETATM 47 C41 UNL 1 -13.015 4.864 -1.084 1.00 0.00 C HETATM 48 C42 UNL 1 -13.872 5.631 -0.117 1.00 0.00 C HETATM 49 C43 UNL 1 -1.958 -2.936 0.079 1.00 0.00 C HETATM 50 O7 UNL 1 -0.684 -3.029 0.611 1.00 0.00 O HETATM 51 P1 UNL 1 -0.757 -3.808 2.113 1.00 0.00 P HETATM 52 O8 UNL 1 -1.312 -2.860 3.118 1.00 0.00 O HETATM 53 O9 UNL 1 0.836 -4.182 2.550 1.00 0.00 O HETATM 54 O10 UNL 1 -1.689 -5.196 1.928 1.00 0.00 O HETATM 55 C44 UNL 1 -1.072 -6.167 1.184 1.00 0.00 C HETATM 56 C45 UNL 1 -1.900 -7.409 1.015 1.00 0.00 C HETATM 57 O11 UNL 1 -2.141 -7.914 2.291 1.00 0.00 O HETATM 58 C46 UNL 1 -3.193 -7.138 0.277 1.00 0.00 C HETATM 59 O12 UNL 1 -2.996 -6.641 -0.985 1.00 0.00 O HETATM 60 H1 UNL 1 17.466 6.084 0.407 1.00 0.00 H HETATM 61 H2 UNL 1 17.350 6.477 2.162 1.00 0.00 H HETATM 62 H3 UNL 1 16.008 6.983 1.019 1.00 0.00 H HETATM 63 H4 UNL 1 15.452 5.070 2.440 1.00 0.00 H HETATM 64 H5 UNL 1 15.227 4.881 0.695 1.00 0.00 H HETATM 65 H6 UNL 1 17.652 3.746 2.339 1.00 0.00 H HETATM 66 H7 UNL 1 17.614 1.930 0.917 1.00 0.00 H HETATM 67 H8 UNL 1 16.522 2.360 -1.332 1.00 0.00 H HETATM 68 H9 UNL 1 15.330 3.437 -0.592 1.00 0.00 H HETATM 69 H10 UNL 1 14.517 1.352 0.764 1.00 0.00 H HETATM 70 H11 UNL 1 15.493 -0.498 0.460 1.00 0.00 H HETATM 71 H12 UNL 1 14.635 1.221 -2.350 1.00 0.00 H HETATM 72 H13 UNL 1 12.602 1.000 -0.140 1.00 0.00 H HETATM 73 H14 UNL 1 12.431 0.957 -3.281 1.00 0.00 H HETATM 74 H15 UNL 1 10.076 0.678 -3.023 1.00 0.00 H HETATM 75 H16 UNL 1 9.343 1.528 -0.777 1.00 0.00 H HETATM 76 H17 UNL 1 10.800 0.783 0.029 1.00 0.00 H HETATM 77 H18 UNL 1 10.035 -1.495 -0.826 1.00 0.00 H HETATM 78 H19 UNL 1 7.740 -1.791 -0.463 1.00 0.00 H HETATM 79 H20 UNL 1 7.577 1.336 -0.348 1.00 0.00 H HETATM 80 H21 UNL 1 5.533 -0.818 -0.083 1.00 0.00 H HETATM 81 H22 UNL 1 4.824 1.857 -0.907 1.00 0.00 H HETATM 82 H23 UNL 1 5.209 3.130 0.800 1.00 0.00 H HETATM 83 H24 UNL 1 3.805 1.112 1.854 1.00 0.00 H HETATM 84 H25 UNL 1 1.905 0.248 0.723 1.00 0.00 H HETATM 85 H26 UNL 1 2.497 -0.779 -1.490 1.00 0.00 H HETATM 86 H27 UNL 1 3.717 0.495 -1.823 1.00 0.00 H HETATM 87 H28 UNL 1 1.917 2.206 -1.584 1.00 0.00 H HETATM 88 H29 UNL 1 1.697 1.078 -3.020 1.00 0.00 H HETATM 89 H30 UNL 1 0.281 0.959 -0.242 1.00 0.00 H HETATM 90 H31 UNL 1 -0.429 1.525 -1.784 1.00 0.00 H HETATM 91 H32 UNL 1 -1.214 -2.890 -1.959 1.00 0.00 H HETATM 92 H33 UNL 1 -3.597 -3.299 -2.052 1.00 0.00 H HETATM 93 H34 UNL 1 -3.231 -1.772 -2.889 1.00 0.00 H HETATM 94 H35 UNL 1 -4.608 0.652 1.134 1.00 0.00 H HETATM 95 H36 UNL 1 -5.671 1.145 -0.234 1.00 0.00 H HETATM 96 H37 UNL 1 -5.499 -1.589 1.165 1.00 0.00 H HETATM 97 H38 UNL 1 -6.808 -0.417 1.454 1.00 0.00 H HETATM 98 H39 UNL 1 -6.354 -1.894 -1.210 1.00 0.00 H HETATM 99 H40 UNL 1 -7.531 -0.582 -0.907 1.00 0.00 H HETATM 100 H41 UNL 1 -7.212 -3.259 0.605 1.00 0.00 H HETATM 101 H42 UNL 1 -8.364 -1.978 0.998 1.00 0.00 H HETATM 102 H43 UNL 1 -8.077 -3.591 -1.663 1.00 0.00 H HETATM 103 H44 UNL 1 -10.396 -3.613 -1.870 1.00 0.00 H HETATM 104 H45 UNL 1 -10.272 -2.144 0.847 1.00 0.00 H HETATM 105 H46 UNL 1 -11.539 -3.251 0.345 1.00 0.00 H HETATM 106 H47 UNL 1 -12.280 -1.706 -1.507 1.00 0.00 H HETATM 107 H48 UNL 1 -12.183 0.623 -0.955 1.00 0.00 H HETATM 108 H49 UNL 1 -10.058 -0.291 1.153 1.00 0.00 H HETATM 109 H50 UNL 1 -10.029 1.146 0.148 1.00 0.00 H HETATM 110 H51 UNL 1 -12.307 0.525 2.193 1.00 0.00 H HETATM 111 H52 UNL 1 -12.156 2.836 2.761 1.00 0.00 H HETATM 112 H53 UNL 1 -9.932 3.827 2.164 1.00 0.00 H HETATM 113 H54 UNL 1 -9.850 2.913 0.604 1.00 0.00 H HETATM 114 H55 UNL 1 -10.589 5.097 0.150 1.00 0.00 H HETATM 115 H56 UNL 1 -11.873 5.044 1.388 1.00 0.00 H HETATM 116 H57 UNL 1 -11.575 3.281 -1.141 1.00 0.00 H HETATM 117 H58 UNL 1 -12.831 3.038 0.097 1.00 0.00 H HETATM 118 H59 UNL 1 -12.306 5.567 -1.581 1.00 0.00 H HETATM 119 H60 UNL 1 -13.693 4.420 -1.849 1.00 0.00 H HETATM 120 H61 UNL 1 -13.988 5.112 0.870 1.00 0.00 H HETATM 121 H62 UNL 1 -13.421 6.617 0.073 1.00 0.00 H HETATM 122 H63 UNL 1 -14.900 5.771 -0.515 1.00 0.00 H HETATM 123 H64 UNL 1 -2.353 -3.945 -0.138 1.00 0.00 H HETATM 124 H65 UNL 1 -2.646 -2.337 0.714 1.00 0.00 H HETATM 125 H66 UNL 1 1.365 -4.547 1.793 1.00 0.00 H HETATM 126 H67 UNL 1 -0.850 -5.759 0.177 1.00 0.00 H HETATM 127 H68 UNL 1 -0.056 -6.440 1.594 1.00 0.00 H HETATM 128 H69 UNL 1 -1.342 -8.178 0.443 1.00 0.00 H HETATM 129 H70 UNL 1 -1.576 -8.693 2.457 1.00 0.00 H HETATM 130 H71 UNL 1 -3.838 -6.437 0.883 1.00 0.00 H HETATM 131 H72 UNL 1 -3.792 -8.068 0.196 1.00 0.00 H HETATM 132 H73 UNL 1 -3.863 -6.210 -1.272 1.00 0.00 H CONECT 1 2 60 61 62 CONECT 2 3 63 64 CONECT 3 4 4 65 CONECT 4 5 66 CONECT 5 6 67 68 CONECT 6 7 8 69 CONECT 7 70 CONECT 8 9 9 71 CONECT 9 10 72 CONECT 10 11 11 73 CONECT 11 12 74 CONECT 12 13 75 76 CONECT 13 14 14 77 CONECT 14 15 78 CONECT 15 16 16 79 CONECT 16 17 80 CONECT 17 18 19 81 CONECT 18 82 CONECT 19 20 20 83 CONECT 20 21 84 CONECT 21 22 85 86 CONECT 22 23 87 88 CONECT 23 24 89 90 CONECT 24 25 25 26 CONECT 26 27 CONECT 27 28 49 91 CONECT 28 29 92 93 CONECT 29 30 CONECT 30 31 31 32 CONECT 32 33 94 95 CONECT 33 34 96 97 CONECT 34 35 98 99 CONECT 35 36 100 101 CONECT 36 37 37 102 CONECT 37 38 103 CONECT 38 39 104 105 CONECT 39 40 40 106 CONECT 40 41 107 CONECT 41 42 108 109 CONECT 42 43 43 110 CONECT 43 44 111 CONECT 44 45 112 113 CONECT 45 46 114 115 CONECT 46 47 116 117 CONECT 47 48 118 119 CONECT 48 120 121 122 CONECT 49 50 123 124 CONECT 50 51 CONECT 51 52 52 53 54 CONECT 53 125 CONECT 54 55 CONECT 55 56 126 127 CONECT 56 57 58 128 CONECT 57 129 CONECT 58 59 130 131 CONECT 59 132 END