COMPND HMDB0029269 HETATM 1 C1 UNL 1 -9.002 -6.153 4.917 1.00 0.00 C HETATM 2 O1 UNL 1 -8.298 -5.985 6.101 1.00 0.00 O HETATM 3 C2 UNL 1 -7.371 -5.054 6.439 1.00 0.00 C HETATM 4 C3 UNL 1 -7.007 -4.073 5.529 1.00 0.00 C HETATM 5 C4 UNL 1 -6.073 -3.114 5.835 1.00 0.00 C HETATM 6 C5 UNL 1 -5.685 -2.059 4.924 1.00 0.00 C HETATM 7 C6 UNL 1 -6.153 -1.846 3.713 1.00 0.00 C HETATM 8 C7 UNL 1 -5.696 -0.747 2.870 1.00 0.00 C HETATM 9 O2 UNL 1 -6.205 -0.622 1.734 1.00 0.00 O HETATM 10 O3 UNL 1 -4.753 0.165 3.223 1.00 0.00 O HETATM 11 C8 UNL 1 -4.228 1.250 2.552 1.00 0.00 C HETATM 12 C9 UNL 1 -3.558 0.827 1.258 1.00 0.00 C HETATM 13 O4 UNL 1 -3.039 1.941 0.596 1.00 0.00 O HETATM 14 C10 UNL 1 -1.817 1.631 0.039 1.00 0.00 C HETATM 15 O5 UNL 1 -1.160 2.766 -0.487 1.00 0.00 O HETATM 16 C11 UNL 1 0.192 2.837 -0.716 1.00 0.00 C HETATM 17 C12 UNL 1 0.813 2.820 -1.943 1.00 0.00 C HETATM 18 C13 UNL 1 0.079 2.766 -3.193 1.00 0.00 C HETATM 19 C14 UNL 1 0.801 2.682 -4.372 1.00 0.00 C HETATM 20 C15 UNL 1 0.210 2.719 -5.616 1.00 0.00 C HETATM 21 C16 UNL 1 -1.156 2.845 -5.723 1.00 0.00 C HETATM 22 O6 UNL 1 -1.783 2.887 -6.966 1.00 0.00 O HETATM 23 C17 UNL 1 -1.869 2.926 -4.559 1.00 0.00 C HETATM 24 C18 UNL 1 -1.273 2.888 -3.303 1.00 0.00 C HETATM 25 O7 UNL 1 2.146 2.867 -1.995 1.00 0.00 O HETATM 26 C19 UNL 1 2.938 2.935 -0.981 1.00 0.00 C HETATM 27 C20 UNL 1 4.331 2.976 -1.146 1.00 0.00 C HETATM 28 C21 UNL 1 5.189 3.044 -0.074 1.00 0.00 C HETATM 29 O8 UNL 1 6.560 3.084 -0.191 1.00 0.00 O HETATM 30 C22 UNL 1 7.313 3.116 -1.358 1.00 0.00 C HETATM 31 O9 UNL 1 7.763 1.843 -1.738 1.00 0.00 O HETATM 32 C23 UNL 1 8.709 1.304 -0.915 1.00 0.00 C HETATM 33 C24 UNL 1 8.197 0.706 0.358 1.00 0.00 C HETATM 34 O10 UNL 1 9.330 0.212 1.048 1.00 0.00 O HETATM 35 C25 UNL 1 9.842 2.236 -0.569 1.00 0.00 C HETATM 36 O11 UNL 1 11.081 1.604 -0.678 1.00 0.00 O HETATM 37 C26 UNL 1 9.758 3.414 -1.516 1.00 0.00 C HETATM 38 O12 UNL 1 10.822 4.265 -1.328 1.00 0.00 O HETATM 39 C27 UNL 1 8.426 4.112 -1.272 1.00 0.00 C HETATM 40 O13 UNL 1 8.322 5.096 -2.282 1.00 0.00 O HETATM 41 C28 UNL 1 4.639 3.073 1.185 1.00 0.00 C HETATM 42 C29 UNL 1 3.257 3.033 1.362 1.00 0.00 C HETATM 43 O14 UNL 1 2.713 3.064 2.649 1.00 0.00 O HETATM 44 C30 UNL 1 2.389 2.964 0.293 1.00 0.00 C HETATM 45 C31 UNL 1 1.018 2.914 0.404 1.00 0.00 C HETATM 46 O15 UNL 1 0.529 2.942 1.570 1.00 0.00 O HETATM 47 C32 UNL 1 -1.826 0.375 -0.750 1.00 0.00 C HETATM 48 O16 UNL 1 -2.970 -0.013 -1.354 1.00 0.00 O HETATM 49 C33 UNL 1 -2.966 -0.848 -2.412 1.00 0.00 C HETATM 50 O17 UNL 1 -3.096 -0.223 -3.683 1.00 0.00 O HETATM 51 C34 UNL 1 -2.566 -1.160 -4.576 1.00 0.00 C HETATM 52 C35 UNL 1 -2.148 -0.570 -5.898 1.00 0.00 C HETATM 53 O18 UNL 1 -1.665 -1.561 -6.761 1.00 0.00 O HETATM 54 C36 UNL 1 -3.370 -2.409 -4.730 1.00 0.00 C HETATM 55 O19 UNL 1 -2.525 -3.328 -5.403 1.00 0.00 O HETATM 56 C37 UNL 1 -3.595 -3.034 -3.360 1.00 0.00 C HETATM 57 O20 UNL 1 -4.759 -3.828 -3.503 1.00 0.00 O HETATM 58 C38 UNL 1 -3.979 -1.954 -2.358 1.00 0.00 C HETATM 59 O21 UNL 1 -4.173 -2.493 -1.112 1.00 0.00 O HETATM 60 C39 UNL 1 -1.712 -0.704 0.428 1.00 0.00 C HETATM 61 O22 UNL 1 -0.359 -0.588 0.825 1.00 0.00 O HETATM 62 C40 UNL 1 -2.522 -0.197 1.571 1.00 0.00 C HETATM 63 O23 UNL 1 -3.165 -1.318 2.121 1.00 0.00 O HETATM 64 C41 UNL 1 -5.513 -3.176 7.090 1.00 0.00 C HETATM 65 C42 UNL 1 -5.833 -4.119 8.022 1.00 0.00 C HETATM 66 C43 UNL 1 -6.783 -5.072 7.680 1.00 0.00 C HETATM 67 O24 UNL 1 -7.104 -6.036 8.652 1.00 0.00 O HETATM 68 H1 UNL 1 -9.310 -7.238 4.855 1.00 0.00 H HETATM 69 H2 UNL 1 -8.411 -5.998 3.988 1.00 0.00 H HETATM 70 H3 UNL 1 -9.942 -5.591 4.827 1.00 0.00 H HETATM 71 H4 UNL 1 -7.494 -4.097 4.566 1.00 0.00 H HETATM 72 H5 UNL 1 -4.923 -1.336 5.238 1.00 0.00 H HETATM 73 H6 UNL 1 -6.902 -2.515 3.339 1.00 0.00 H HETATM 74 H7 UNL 1 -3.380 1.655 3.184 1.00 0.00 H HETATM 75 H8 UNL 1 -4.966 2.067 2.368 1.00 0.00 H HETATM 76 H9 UNL 1 -4.384 0.347 0.675 1.00 0.00 H HETATM 77 H10 UNL 1 -1.121 1.421 0.961 1.00 0.00 H HETATM 78 H11 UNL 1 1.885 2.583 -4.340 1.00 0.00 H HETATM 79 H12 UNL 1 0.842 2.647 -6.489 1.00 0.00 H HETATM 80 H13 UNL 1 -1.238 2.824 -7.826 1.00 0.00 H HETATM 81 H14 UNL 1 -2.939 3.022 -4.638 1.00 0.00 H HETATM 82 H15 UNL 1 -1.914 2.966 -2.470 1.00 0.00 H HETATM 83 H16 UNL 1 4.710 2.950 -2.134 1.00 0.00 H HETATM 84 H17 UNL 1 6.646 3.417 -2.222 1.00 0.00 H HETATM 85 H18 UNL 1 9.182 0.459 -1.495 1.00 0.00 H HETATM 86 H19 UNL 1 7.672 1.400 1.023 1.00 0.00 H HETATM 87 H20 UNL 1 7.549 -0.177 0.201 1.00 0.00 H HETATM 88 H21 UNL 1 9.057 -0.519 1.662 1.00 0.00 H HETATM 89 H22 UNL 1 9.773 2.635 0.465 1.00 0.00 H HETATM 90 H23 UNL 1 10.915 0.660 -0.895 1.00 0.00 H HETATM 91 H24 UNL 1 9.713 2.986 -2.547 1.00 0.00 H HETATM 92 H25 UNL 1 11.648 3.758 -1.036 1.00 0.00 H HETATM 93 H26 UNL 1 8.449 4.687 -0.323 1.00 0.00 H HETATM 94 H27 UNL 1 9.100 5.118 -2.872 1.00 0.00 H HETATM 95 H28 UNL 1 5.264 3.126 2.071 1.00 0.00 H HETATM 96 H29 UNL 1 3.327 3.113 3.428 1.00 0.00 H HETATM 97 H30 UNL 1 -0.882 0.197 -1.311 1.00 0.00 H HETATM 98 H31 UNL 1 -1.943 -1.270 -2.479 1.00 0.00 H HETATM 99 H32 UNL 1 -1.601 -1.496 -4.070 1.00 0.00 H HETATM 100 H33 UNL 1 -2.891 0.083 -6.368 1.00 0.00 H HETATM 101 H34 UNL 1 -1.234 0.069 -5.702 1.00 0.00 H HETATM 102 H35 UNL 1 -0.700 -1.594 -6.849 1.00 0.00 H HETATM 103 H36 UNL 1 -4.285 -2.318 -5.317 1.00 0.00 H HETATM 104 H37 UNL 1 -2.795 -4.233 -5.115 1.00 0.00 H HETATM 105 H38 UNL 1 -2.800 -3.694 -3.029 1.00 0.00 H HETATM 106 H39 UNL 1 -5.490 -3.256 -3.854 1.00 0.00 H HETATM 107 H40 UNL 1 -4.980 -1.594 -2.754 1.00 0.00 H HETATM 108 H41 UNL 1 -4.689 -1.843 -0.549 1.00 0.00 H HETATM 109 H42 UNL 1 -1.947 -1.682 0.058 1.00 0.00 H HETATM 110 H43 UNL 1 -0.288 -0.638 1.806 1.00 0.00 H HETATM 111 H44 UNL 1 -1.880 0.163 2.438 1.00 0.00 H HETATM 112 H45 UNL 1 -2.725 -1.683 2.909 1.00 0.00 H HETATM 113 H46 UNL 1 -4.773 -2.426 7.345 1.00 0.00 H HETATM 114 H47 UNL 1 -5.388 -4.160 9.017 1.00 0.00 H HETATM 115 H48 UNL 1 -7.772 -6.758 8.511 1.00 0.00 H CONECT 1 2 68 69 70 CONECT 2 3 CONECT 3 4 4 66 CONECT 4 5 71 CONECT 5 6 64 64 CONECT 6 7 7 72 CONECT 7 8 73 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 74 75 CONECT 12 13 62 76 CONECT 13 14 CONECT 14 15 47 77 CONECT 15 16 CONECT 16 17 17 45 CONECT 17 18 25 CONECT 18 19 19 24 CONECT 19 20 78 CONECT 20 21 21 79 CONECT 21 22 23 CONECT 22 80 CONECT 23 24 24 81 CONECT 24 82 CONECT 25 26 CONECT 26 27 27 44 CONECT 27 28 83 CONECT 28 29 41 41 CONECT 29 30 CONECT 30 31 39 84 CONECT 31 32 CONECT 32 33 35 85 CONECT 33 34 86 87 CONECT 34 88 CONECT 35 36 37 89 CONECT 36 90 CONECT 37 38 39 91 CONECT 38 92 CONECT 39 40 93 CONECT 40 94 CONECT 41 42 95 CONECT 42 43 44 44 CONECT 43 96 CONECT 44 45 CONECT 45 46 46 CONECT 47 48 60 97 CONECT 48 49 CONECT 49 50 58 98 CONECT 50 51 CONECT 51 52 54 99 CONECT 52 53 100 101 CONECT 53 102 CONECT 54 55 56 103 CONECT 55 104 CONECT 56 57 58 105 CONECT 57 106 CONECT 58 59 107 CONECT 59 108 CONECT 60 61 62 109 CONECT 61 110 CONECT 62 63 111 CONECT 63 112 CONECT 64 65 113 CONECT 65 66 66 114 CONECT 66 67 CONECT 67 115 END