COMPND HMDB0134473 HETATM 1 O1 UNL 1 -8.524 -0.339 4.942 1.00 0.00 O HETATM 2 C1 UNL 1 -7.426 0.132 4.207 1.00 0.00 C HETATM 3 C2 UNL 1 -7.592 0.951 3.111 1.00 0.00 C HETATM 4 C3 UNL 1 -6.505 1.409 2.394 1.00 0.00 C HETATM 5 C4 UNL 1 -5.210 1.069 2.739 1.00 0.00 C HETATM 6 C5 UNL 1 -4.002 1.503 2.015 1.00 0.00 C HETATM 7 O2 UNL 1 -4.088 2.805 1.526 1.00 0.00 O HETATM 8 C6 UNL 1 -3.568 2.830 0.244 1.00 0.00 C HETATM 9 C7 UNL 1 -3.358 3.925 -0.613 1.00 0.00 C HETATM 10 C8 UNL 1 -2.828 3.731 -1.859 1.00 0.00 C HETATM 11 O3 UNL 1 -2.632 4.846 -2.684 1.00 0.00 O HETATM 12 C9 UNL 1 -2.482 2.479 -2.319 1.00 0.00 C HETATM 13 C10 UNL 1 -2.684 1.393 -1.482 1.00 0.00 C HETATM 14 C11 UNL 1 -2.330 0.060 -1.947 1.00 0.00 C HETATM 15 C12 UNL 1 -0.864 -0.258 -1.835 1.00 0.00 C HETATM 16 C13 UNL 1 0.151 0.162 -1.027 1.00 0.00 C HETATM 17 C14 UNL 1 1.481 -0.317 -1.116 1.00 0.00 C HETATM 18 C15 UNL 1 2.458 0.119 -0.150 1.00 0.00 C HETATM 19 C16 UNL 1 3.729 0.211 -0.095 1.00 0.00 C HETATM 20 C17 UNL 1 4.863 -0.044 -0.936 1.00 0.00 C HETATM 21 C18 UNL 1 4.816 -0.137 -2.298 1.00 0.00 C HETATM 22 C19 UNL 1 5.930 -0.471 -3.030 1.00 0.00 C HETATM 23 O4 UNL 1 5.839 -0.559 -4.414 1.00 0.00 O HETATM 24 C20 UNL 1 7.140 -0.724 -2.445 1.00 0.00 C HETATM 25 C21 UNL 1 7.205 -0.630 -1.045 1.00 0.00 C HETATM 26 C22 UNL 1 6.104 -0.300 -0.317 1.00 0.00 C HETATM 27 C23 UNL 1 6.522 -0.289 1.135 1.00 0.00 C HETATM 28 C24 UNL 1 6.330 1.088 1.665 1.00 0.00 C HETATM 29 C25 UNL 1 6.664 2.132 0.819 1.00 0.00 C HETATM 30 C26 UNL 1 6.529 3.433 1.251 1.00 0.00 C HETATM 31 C27 UNL 1 6.062 3.712 2.522 1.00 0.00 C HETATM 32 C28 UNL 1 5.732 2.647 3.354 1.00 0.00 C HETATM 33 O5 UNL 1 5.256 2.943 4.647 1.00 0.00 O HETATM 34 C29 UNL 1 5.866 1.347 2.927 1.00 0.00 C HETATM 35 C30 UNL 1 7.987 -0.538 1.079 1.00 0.00 C HETATM 36 C31 UNL 1 8.508 -1.532 2.033 1.00 0.00 C HETATM 37 C32 UNL 1 7.806 -1.924 3.125 1.00 0.00 C HETATM 38 C33 UNL 1 8.317 -2.881 4.013 1.00 0.00 C HETATM 39 C34 UNL 1 9.555 -3.431 3.767 1.00 0.00 C HETATM 40 C35 UNL 1 10.276 -3.036 2.656 1.00 0.00 C HETATM 41 C36 UNL 1 9.764 -2.087 1.782 1.00 0.00 C HETATM 42 O6 UNL 1 8.330 -0.845 -0.239 1.00 0.00 O HETATM 43 C37 UNL 1 1.665 -1.257 -2.095 1.00 0.00 C HETATM 44 C38 UNL 1 0.652 -1.689 -2.918 1.00 0.00 C HETATM 45 C39 UNL 1 -0.628 -1.197 -2.803 1.00 0.00 C HETATM 46 O7 UNL 1 -1.819 -1.463 -3.504 1.00 0.00 O HETATM 47 C40 UNL 1 -2.566 -0.224 -3.399 1.00 0.00 C HETATM 48 C41 UNL 1 -3.970 -0.452 -3.786 1.00 0.00 C HETATM 49 C42 UNL 1 -4.604 0.511 -4.559 1.00 0.00 C HETATM 50 C43 UNL 1 -5.903 0.382 -4.995 1.00 0.00 C HETATM 51 C44 UNL 1 -6.604 -0.760 -4.645 1.00 0.00 C HETATM 52 O8 UNL 1 -7.912 -0.914 -5.073 1.00 0.00 O HETATM 53 C45 UNL 1 -5.966 -1.717 -3.874 1.00 0.00 C HETATM 54 O9 UNL 1 -6.664 -2.865 -3.520 1.00 0.00 O HETATM 55 C46 UNL 1 -4.664 -1.566 -3.449 1.00 0.00 C HETATM 56 C47 UNL 1 -3.219 1.581 -0.224 1.00 0.00 C HETATM 57 C48 UNL 1 -3.541 0.642 0.913 1.00 0.00 C HETATM 58 C49 UNL 1 -4.536 -0.371 0.528 1.00 0.00 C HETATM 59 C50 UNL 1 -4.318 -1.731 0.781 1.00 0.00 C HETATM 60 C51 UNL 1 -5.165 -2.707 0.358 1.00 0.00 C HETATM 61 O10 UNL 1 -4.943 -4.070 0.613 1.00 0.00 O HETATM 62 C52 UNL 1 -6.278 -2.326 -0.344 1.00 0.00 C HETATM 63 C53 UNL 1 -6.558 -0.979 -0.629 1.00 0.00 C HETATM 64 O11 UNL 1 -7.659 -0.718 -1.325 1.00 0.00 O HETATM 65 C54 UNL 1 -5.667 -0.035 -0.176 1.00 0.00 C HETATM 66 C55 UNL 1 -5.040 0.244 3.842 1.00 0.00 C HETATM 67 C56 UNL 1 -6.136 -0.210 4.557 1.00 0.00 C HETATM 68 H1 UNL 1 -8.342 -0.929 5.726 1.00 0.00 H HETATM 69 H2 UNL 1 -8.596 1.222 2.835 1.00 0.00 H HETATM 70 H3 UNL 1 -6.660 2.060 1.545 1.00 0.00 H HETATM 71 H4 UNL 1 -3.158 1.519 2.779 1.00 0.00 H HETATM 72 H5 UNL 1 -3.615 4.922 -0.290 1.00 0.00 H HETATM 73 H6 UNL 1 -1.709 5.307 -2.594 1.00 0.00 H HETATM 74 H7 UNL 1 -2.063 2.352 -3.304 1.00 0.00 H HETATM 75 H8 UNL 1 -2.827 -0.733 -1.344 1.00 0.00 H HETATM 76 H9 UNL 1 -0.048 0.923 -0.256 1.00 0.00 H HETATM 77 H10 UNL 1 1.939 0.460 0.826 1.00 0.00 H HETATM 78 H11 UNL 1 4.050 0.638 0.931 1.00 0.00 H HETATM 79 H12 UNL 1 3.878 0.106 -2.833 1.00 0.00 H HETATM 80 H13 UNL 1 5.588 -1.477 -4.779 1.00 0.00 H HETATM 81 H14 UNL 1 8.021 -0.988 -3.004 1.00 0.00 H HETATM 82 H15 UNL 1 5.926 -1.043 1.692 1.00 0.00 H HETATM 83 H16 UNL 1 7.037 1.940 -0.199 1.00 0.00 H HETATM 84 H17 UNL 1 6.787 4.274 0.597 1.00 0.00 H HETATM 85 H18 UNL 1 5.964 4.745 2.839 1.00 0.00 H HETATM 86 H19 UNL 1 5.942 3.023 5.376 1.00 0.00 H HETATM 87 H20 UNL 1 5.604 0.517 3.581 1.00 0.00 H HETATM 88 H21 UNL 1 8.576 0.412 1.314 1.00 0.00 H HETATM 89 H22 UNL 1 6.847 -1.505 3.342 1.00 0.00 H HETATM 90 H23 UNL 1 7.746 -3.185 4.878 1.00 0.00 H HETATM 91 H24 UNL 1 9.981 -4.183 4.448 1.00 0.00 H HETATM 92 H25 UNL 1 11.260 -3.462 2.445 1.00 0.00 H HETATM 93 H26 UNL 1 10.354 -1.796 0.916 1.00 0.00 H HETATM 94 H27 UNL 1 2.643 -1.732 -2.218 1.00 0.00 H HETATM 95 H28 UNL 1 0.851 -2.447 -3.693 1.00 0.00 H HETATM 96 H29 UNL 1 -2.078 0.492 -4.060 1.00 0.00 H HETATM 97 H30 UNL 1 -4.056 1.402 -4.832 1.00 0.00 H HETATM 98 H31 UNL 1 -6.355 1.178 -5.605 1.00 0.00 H HETATM 99 H32 UNL 1 -8.363 -0.210 -5.630 1.00 0.00 H HETATM 100 H33 UNL 1 -7.621 -3.017 -3.808 1.00 0.00 H HETATM 101 H34 UNL 1 -4.169 -2.319 -2.841 1.00 0.00 H HETATM 102 H35 UNL 1 -2.599 0.079 1.181 1.00 0.00 H HETATM 103 H36 UNL 1 -3.419 -1.970 1.344 1.00 0.00 H HETATM 104 H37 UNL 1 -5.353 -4.402 1.481 1.00 0.00 H HETATM 105 H38 UNL 1 -6.965 -3.076 -0.693 1.00 0.00 H HETATM 106 H39 UNL 1 -8.167 0.111 -1.559 1.00 0.00 H HETATM 107 H40 UNL 1 -5.893 1.003 -0.411 1.00 0.00 H HETATM 108 H41 UNL 1 -4.052 -0.045 4.147 1.00 0.00 H HETATM 109 H42 UNL 1 -5.969 -0.859 5.422 1.00 0.00 H CONECT 1 2 68 CONECT 2 3 3 67 CONECT 3 4 69 CONECT 4 5 5 70 CONECT 5 6 66 CONECT 6 7 57 71 CONECT 7 8 CONECT 8 9 9 56 CONECT 9 10 72 CONECT 10 11 12 12 CONECT 11 73 CONECT 12 13 74 CONECT 13 14 56 56 CONECT 14 15 47 75 CONECT 15 16 16 45 CONECT 16 17 76 CONECT 17 18 43 43 CONECT 18 19 19 77 CONECT 19 20 78 CONECT 20 21 21 26 CONECT 21 22 79 CONECT 22 23 24 24 CONECT 23 80 CONECT 24 25 81 CONECT 25 26 26 42 CONECT 26 27 CONECT 27 28 35 82 CONECT 28 29 29 34 CONECT 29 30 83 CONECT 30 31 31 84 CONECT 31 32 85 CONECT 32 33 34 34 CONECT 33 86 CONECT 34 87 CONECT 35 36 42 88 CONECT 36 37 37 41 CONECT 37 38 89 CONECT 38 39 39 90 CONECT 39 40 91 CONECT 40 41 41 92 CONECT 41 93 CONECT 43 44 94 CONECT 44 45 45 95 CONECT 45 46 CONECT 46 47 CONECT 47 48 96 CONECT 48 49 49 55 CONECT 49 50 97 CONECT 50 51 51 98 CONECT 51 52 53 CONECT 52 99 CONECT 53 54 55 55 CONECT 54 100 CONECT 55 101 CONECT 56 57 CONECT 57 58 102 CONECT 58 59 59 65 CONECT 59 60 103 CONECT 60 61 62 62 CONECT 61 104 CONECT 62 63 105 CONECT 63 64 65 65 CONECT 64 106 CONECT 65 107 CONECT 66 67 67 108 CONECT 67 109 END