COMPND HMDB0033425 HETATM 1 C1 UNL 1 9.126 4.058 0.109 1.00 0.00 C HETATM 2 C2 UNL 1 7.855 3.506 0.682 1.00 0.00 C HETATM 3 O1 UNL 1 7.492 3.855 1.825 1.00 0.00 O HETATM 4 O2 UNL 1 7.080 2.614 -0.043 1.00 0.00 O HETATM 5 C3 UNL 1 5.865 2.057 0.448 1.00 0.00 C HETATM 6 C4 UNL 1 4.761 2.571 -0.403 1.00 0.00 C HETATM 7 C5 UNL 1 3.469 1.786 -0.219 1.00 0.00 C HETATM 8 C6 UNL 1 3.769 0.372 -0.623 1.00 0.00 C HETATM 9 C7 UNL 1 4.287 0.392 -2.035 1.00 0.00 C HETATM 10 C8 UNL 1 2.569 -0.511 -0.613 1.00 0.00 C HETATM 11 C9 UNL 1 2.506 -1.600 0.151 1.00 0.00 C HETATM 12 C10 UNL 1 3.745 -2.404 0.465 1.00 0.00 C HETATM 13 C11 UNL 1 4.976 -1.631 0.009 1.00 0.00 C HETATM 14 C12 UNL 1 4.748 -0.194 0.360 1.00 0.00 C HETATM 15 C13 UNL 1 6.001 0.580 0.530 1.00 0.00 C HETATM 16 C14 UNL 1 7.105 0.147 -0.421 1.00 0.00 C HETATM 17 C15 UNL 1 6.524 0.265 1.943 1.00 0.00 C HETATM 18 C16 UNL 1 1.193 -2.002 0.684 1.00 0.00 C HETATM 19 C17 UNL 1 1.344 -3.346 1.363 1.00 0.00 C HETATM 20 C18 UNL 1 0.714 -1.059 1.792 1.00 0.00 C HETATM 21 C19 UNL 1 -0.806 -1.288 1.672 1.00 0.00 C HETATM 22 C20 UNL 1 -0.930 -1.113 0.199 1.00 0.00 C HETATM 23 C21 UNL 1 -2.294 -1.040 -0.371 1.00 0.00 C HETATM 24 C22 UNL 1 -3.173 -2.191 -0.139 1.00 0.00 C HETATM 25 C23 UNL 1 -4.540 -2.020 -0.756 1.00 0.00 C HETATM 26 C24 UNL 1 -5.333 -3.284 -0.490 1.00 0.00 C HETATM 27 C25 UNL 1 -5.812 -4.031 -1.464 1.00 0.00 C HETATM 28 C26 UNL 1 -6.576 -5.250 -1.101 1.00 0.00 C HETATM 29 C27 UNL 1 -5.640 -3.737 -2.910 1.00 0.00 C HETATM 30 C28 UNL 1 -2.930 0.222 0.042 1.00 0.00 C HETATM 31 O3 UNL 1 -2.312 0.929 0.916 1.00 0.00 O HETATM 32 O4 UNL 1 -4.137 0.715 -0.428 1.00 0.00 O HETATM 33 C29 UNL 1 -4.597 1.950 0.081 1.00 0.00 C HETATM 34 O5 UNL 1 -5.849 1.698 0.646 1.00 0.00 O HETATM 35 C30 UNL 1 -6.518 2.816 1.071 1.00 0.00 C HETATM 36 C31 UNL 1 -7.034 2.521 2.482 1.00 0.00 C HETATM 37 O6 UNL 1 -5.957 2.240 3.337 1.00 0.00 O HETATM 38 C32 UNL 1 -5.673 4.051 1.045 1.00 0.00 C HETATM 39 O7 UNL 1 -6.426 5.147 1.492 1.00 0.00 O HETATM 40 C33 UNL 1 -5.223 4.268 -0.385 1.00 0.00 C HETATM 41 O8 UNL 1 -4.197 5.213 -0.343 1.00 0.00 O HETATM 42 C34 UNL 1 -4.794 2.976 -1.006 1.00 0.00 C HETATM 43 O9 UNL 1 -5.766 2.526 -1.907 1.00 0.00 O HETATM 44 C35 UNL 1 0.086 -1.995 -0.374 1.00 0.00 C HETATM 45 C36 UNL 1 -0.242 -3.408 -0.659 1.00 0.00 C HETATM 46 C37 UNL 1 0.587 -1.383 -1.669 1.00 0.00 C HETATM 47 C38 UNL 1 1.401 -0.152 -1.501 1.00 0.00 C HETATM 48 H1 UNL 1 9.019 4.184 -1.005 1.00 0.00 H HETATM 49 H2 UNL 1 9.959 3.350 0.306 1.00 0.00 H HETATM 50 H3 UNL 1 9.316 5.076 0.503 1.00 0.00 H HETATM 51 H4 UNL 1 5.728 2.498 1.475 1.00 0.00 H HETATM 52 H5 UNL 1 4.518 3.618 -0.060 1.00 0.00 H HETATM 53 H6 UNL 1 5.024 2.681 -1.475 1.00 0.00 H HETATM 54 H7 UNL 1 3.249 1.791 0.870 1.00 0.00 H HETATM 55 H8 UNL 1 2.669 2.251 -0.798 1.00 0.00 H HETATM 56 H9 UNL 1 4.208 -0.590 -2.547 1.00 0.00 H HETATM 57 H10 UNL 1 3.619 1.107 -2.600 1.00 0.00 H HETATM 58 H11 UNL 1 5.299 0.776 -2.148 1.00 0.00 H HETATM 59 H12 UNL 1 3.801 -2.633 1.552 1.00 0.00 H HETATM 60 H13 UNL 1 3.738 -3.348 -0.125 1.00 0.00 H HETATM 61 H14 UNL 1 5.046 -1.771 -1.109 1.00 0.00 H HETATM 62 H15 UNL 1 5.893 -2.030 0.441 1.00 0.00 H HETATM 63 H16 UNL 1 4.218 -0.193 1.358 1.00 0.00 H HETATM 64 H17 UNL 1 6.799 -0.733 -1.040 1.00 0.00 H HETATM 65 H18 UNL 1 7.426 1.005 -1.066 1.00 0.00 H HETATM 66 H19 UNL 1 8.027 -0.176 0.107 1.00 0.00 H HETATM 67 H20 UNL 1 7.505 0.784 2.056 1.00 0.00 H HETATM 68 H21 UNL 1 5.842 0.747 2.688 1.00 0.00 H HETATM 69 H22 UNL 1 6.636 -0.816 2.101 1.00 0.00 H HETATM 70 H23 UNL 1 0.424 -3.772 1.756 1.00 0.00 H HETATM 71 H24 UNL 1 1.963 -3.118 2.287 1.00 0.00 H HETATM 72 H25 UNL 1 1.989 -4.051 0.795 1.00 0.00 H HETATM 73 H26 UNL 1 0.919 0.004 1.514 1.00 0.00 H HETATM 74 H27 UNL 1 1.087 -1.342 2.776 1.00 0.00 H HETATM 75 H28 UNL 1 -0.990 -2.330 2.012 1.00 0.00 H HETATM 76 H29 UNL 1 -1.258 -0.535 2.309 1.00 0.00 H HETATM 77 H30 UNL 1 -0.524 -0.048 0.031 1.00 0.00 H HETATM 78 H31 UNL 1 -2.153 -0.945 -1.484 1.00 0.00 H HETATM 79 H32 UNL 1 -3.355 -2.411 0.939 1.00 0.00 H HETATM 80 H33 UNL 1 -2.789 -3.119 -0.663 1.00 0.00 H HETATM 81 H34 UNL 1 -4.486 -1.926 -1.857 1.00 0.00 H HETATM 82 H35 UNL 1 -5.153 -1.228 -0.268 1.00 0.00 H HETATM 83 H36 UNL 1 -5.485 -3.538 0.543 1.00 0.00 H HETATM 84 H37 UNL 1 -7.630 -5.042 -0.863 1.00 0.00 H HETATM 85 H38 UNL 1 -6.102 -5.820 -0.265 1.00 0.00 H HETATM 86 H39 UNL 1 -6.604 -5.986 -1.956 1.00 0.00 H HETATM 87 H40 UNL 1 -6.230 -2.811 -3.119 1.00 0.00 H HETATM 88 H41 UNL 1 -5.947 -4.564 -3.553 1.00 0.00 H HETATM 89 H42 UNL 1 -4.593 -3.484 -3.170 1.00 0.00 H HETATM 90 H43 UNL 1 -3.896 2.378 0.823 1.00 0.00 H HETATM 91 H44 UNL 1 -7.447 2.977 0.458 1.00 0.00 H HETATM 92 H45 UNL 1 -7.605 1.566 2.385 1.00 0.00 H HETATM 93 H46 UNL 1 -7.635 3.356 2.847 1.00 0.00 H HETATM 94 H47 UNL 1 -6.283 1.615 4.012 1.00 0.00 H HETATM 95 H48 UNL 1 -4.823 3.942 1.740 1.00 0.00 H HETATM 96 H49 UNL 1 -6.403 5.210 2.483 1.00 0.00 H HETATM 97 H50 UNL 1 -6.098 4.669 -0.964 1.00 0.00 H HETATM 98 H51 UNL 1 -4.614 6.047 0.005 1.00 0.00 H HETATM 99 H52 UNL 1 -3.851 3.067 -1.579 1.00 0.00 H HETATM 100 H53 UNL 1 -5.399 1.718 -2.344 1.00 0.00 H HETATM 101 H54 UNL 1 -0.695 -3.508 -1.690 1.00 0.00 H HETATM 102 H55 UNL 1 -0.737 -3.987 0.112 1.00 0.00 H HETATM 103 H56 UNL 1 0.754 -3.938 -0.811 1.00 0.00 H HETATM 104 H57 UNL 1 -0.303 -1.150 -2.284 1.00 0.00 H HETATM 105 H58 UNL 1 1.219 -2.132 -2.224 1.00 0.00 H HETATM 106 H59 UNL 1 1.858 0.065 -2.509 1.00 0.00 H HETATM 107 H60 UNL 1 0.888 0.751 -1.191 1.00 0.00 H CONECT 1 2 48 49 50 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 15 51 CONECT 6 7 52 53 CONECT 7 8 54 55 CONECT 8 9 10 14 CONECT 9 56 57 58 CONECT 10 11 11 47 CONECT 11 12 18 CONECT 12 13 59 60 CONECT 13 14 61 62 CONECT 14 15 63 CONECT 15 16 17 CONECT 16 64 65 66 CONECT 17 67 68 69 CONECT 18 19 20 44 CONECT 19 70 71 72 CONECT 20 21 73 74 CONECT 21 22 75 76 CONECT 22 23 44 77 CONECT 23 24 30 78 CONECT 24 25 79 80 CONECT 25 26 81 82 CONECT 26 27 27 83 CONECT 27 28 29 CONECT 28 84 85 86 CONECT 29 87 88 89 CONECT 30 31 31 32 CONECT 32 33 CONECT 33 34 42 90 CONECT 34 35 CONECT 35 36 38 91 CONECT 36 37 92 93 CONECT 37 94 CONECT 38 39 40 95 CONECT 39 96 CONECT 40 41 42 97 CONECT 41 98 CONECT 42 43 99 CONECT 43 100 CONECT 44 45 46 CONECT 45 101 102 103 CONECT 46 47 104 105 CONECT 47 106 107 END