COMPND HMDB0015378 HETATM 1 C1 UNL 1 -3.793 3.981 -0.663 1.00 0.00 C HETATM 2 C2 UNL 1 -4.011 2.536 -0.889 1.00 0.00 C HETATM 3 O1 UNL 1 -5.156 2.087 -0.947 1.00 0.00 O HETATM 4 O2 UNL 1 -2.991 1.654 -1.040 1.00 0.00 O HETATM 5 C3 UNL 1 -3.090 0.258 -1.241 1.00 0.00 C HETATM 6 C4 UNL 1 -3.880 -0.095 -2.400 1.00 0.00 C HETATM 7 O3 UNL 1 -2.968 0.674 -3.174 1.00 0.00 O HETATM 8 C5 UNL 1 -2.008 0.072 -2.355 1.00 0.00 C HETATM 9 C6 UNL 1 -1.766 -1.311 -2.777 1.00 0.00 C HETATM 10 C7 UNL 1 -2.050 -2.398 -1.834 1.00 0.00 C HETATM 11 O4 UNL 1 -2.700 -3.496 -2.458 1.00 0.00 O HETATM 12 C8 UNL 1 -2.842 -2.096 -0.598 1.00 0.00 C HETATM 13 C9 UNL 1 -4.331 -2.407 -0.775 1.00 0.00 C HETATM 14 C10 UNL 1 -2.345 -3.067 0.400 1.00 0.00 C HETATM 15 O5 UNL 1 -3.173 -3.921 0.642 1.00 0.00 O HETATM 16 C11 UNL 1 -1.124 -3.337 1.218 1.00 0.00 C HETATM 17 O6 UNL 1 -1.333 -4.389 2.095 1.00 0.00 O HETATM 18 C12 UNL 1 -0.902 -2.127 2.014 1.00 0.00 C HETATM 19 C13 UNL 1 0.283 -1.602 1.633 1.00 0.00 C HETATM 20 C14 UNL 1 1.337 -2.534 1.146 1.00 0.00 C HETATM 21 C15 UNL 1 0.438 -0.149 1.688 1.00 0.00 C HETATM 22 O7 UNL 1 1.112 0.236 0.483 1.00 0.00 O HETATM 23 C16 UNL 1 2.326 0.910 0.459 1.00 0.00 C HETATM 24 O8 UNL 1 2.816 1.179 1.579 1.00 0.00 O HETATM 25 C17 UNL 1 2.961 1.271 -0.847 1.00 0.00 C HETATM 26 O9 UNL 1 2.301 0.676 -1.901 1.00 0.00 O HETATM 27 C18 UNL 1 4.420 1.001 -0.767 1.00 0.00 C HETATM 28 N1 UNL 1 5.119 1.435 -1.970 1.00 0.00 N HETATM 29 C19 UNL 1 6.107 0.577 -2.510 1.00 0.00 C HETATM 30 O10 UNL 1 6.364 -0.504 -1.964 1.00 0.00 O HETATM 31 O11 UNL 1 6.813 0.922 -3.666 1.00 0.00 O HETATM 32 C20 UNL 1 7.791 0.069 -4.186 1.00 0.00 C HETATM 33 C21 UNL 1 7.289 -1.300 -4.560 1.00 0.00 C HETATM 34 C22 UNL 1 8.406 0.652 -5.462 1.00 0.00 C HETATM 35 C23 UNL 1 8.952 -0.126 -3.211 1.00 0.00 C HETATM 36 C24 UNL 1 5.060 1.819 0.333 1.00 0.00 C HETATM 37 C25 UNL 1 5.519 1.200 1.446 1.00 0.00 C HETATM 38 C26 UNL 1 6.105 1.894 2.484 1.00 0.00 C HETATM 39 C27 UNL 1 6.222 3.271 2.371 1.00 0.00 C HETATM 40 C28 UNL 1 5.758 3.903 1.243 1.00 0.00 C HETATM 41 C29 UNL 1 5.168 3.170 0.207 1.00 0.00 C HETATM 42 C30 UNL 1 -0.851 0.623 1.750 1.00 0.00 C HETATM 43 C31 UNL 1 -2.050 -0.069 2.271 1.00 0.00 C HETATM 44 O12 UNL 1 -2.723 0.615 3.286 1.00 0.00 O HETATM 45 C32 UNL 1 -3.121 -0.389 1.238 1.00 0.00 C HETATM 46 O13 UNL 1 -4.276 0.380 1.424 1.00 0.00 O HETATM 47 C33 UNL 1 -5.483 -0.056 1.875 1.00 0.00 C HETATM 48 O14 UNL 1 -5.542 -1.282 2.125 1.00 0.00 O HETATM 49 C34 UNL 1 -6.658 0.775 2.079 1.00 0.00 C HETATM 50 C35 UNL 1 -6.729 2.115 1.900 1.00 0.00 C HETATM 51 C36 UNL 1 -7.920 2.812 2.126 1.00 0.00 C HETATM 52 C37 UNL 1 -9.060 2.169 2.538 1.00 0.00 C HETATM 53 C38 UNL 1 -9.013 0.801 2.728 1.00 0.00 C HETATM 54 C39 UNL 1 -7.825 0.129 2.498 1.00 0.00 C HETATM 55 C40 UNL 1 -2.675 -0.643 -0.148 1.00 0.00 C HETATM 56 C41 UNL 1 -1.620 -1.347 3.040 1.00 0.00 C HETATM 57 C42 UNL 1 -0.686 -1.004 4.149 1.00 0.00 C HETATM 58 C43 UNL 1 -2.798 -2.011 3.652 1.00 0.00 C HETATM 59 H1 UNL 1 -4.618 4.531 -1.158 1.00 0.00 H HETATM 60 H2 UNL 1 -3.850 4.232 0.432 1.00 0.00 H HETATM 61 H3 UNL 1 -2.825 4.334 -1.090 1.00 0.00 H HETATM 62 H4 UNL 1 -4.880 0.368 -2.554 1.00 0.00 H HETATM 63 H5 UNL 1 -3.923 -1.082 -2.836 1.00 0.00 H HETATM 64 H6 UNL 1 -1.094 0.682 -2.176 1.00 0.00 H HETATM 65 H7 UNL 1 -2.230 -1.571 -3.782 1.00 0.00 H HETATM 66 H8 UNL 1 -0.670 -1.346 -3.106 1.00 0.00 H HETATM 67 H9 UNL 1 -1.054 -2.860 -1.542 1.00 0.00 H HETATM 68 H10 UNL 1 -2.613 -3.450 -3.442 1.00 0.00 H HETATM 69 H11 UNL 1 -4.541 -3.045 -1.633 1.00 0.00 H HETATM 70 H12 UNL 1 -4.959 -1.477 -0.714 1.00 0.00 H HETATM 71 H13 UNL 1 -4.734 -2.990 0.111 1.00 0.00 H HETATM 72 H14 UNL 1 -0.334 -3.546 0.478 1.00 0.00 H HETATM 73 H15 UNL 1 -1.459 -5.265 1.628 1.00 0.00 H HETATM 74 H16 UNL 1 1.325 -3.522 1.643 1.00 0.00 H HETATM 75 H17 UNL 1 2.306 -2.074 1.487 1.00 0.00 H HETATM 76 H18 UNL 1 1.396 -2.574 0.050 1.00 0.00 H HETATM 77 H19 UNL 1 1.110 0.132 2.515 1.00 0.00 H HETATM 78 H20 UNL 1 2.840 2.385 -0.910 1.00 0.00 H HETATM 79 H21 UNL 1 2.958 0.598 -2.661 1.00 0.00 H HETATM 80 H22 UNL 1 4.628 -0.063 -0.613 1.00 0.00 H HETATM 81 H23 UNL 1 4.855 2.357 -2.374 1.00 0.00 H HETATM 82 H24 UNL 1 8.159 -1.821 -5.059 1.00 0.00 H HETATM 83 H25 UNL 1 7.051 -1.928 -3.682 1.00 0.00 H HETATM 84 H26 UNL 1 6.498 -1.277 -5.328 1.00 0.00 H HETATM 85 H27 UNL 1 9.010 -0.119 -5.987 1.00 0.00 H HETATM 86 H28 UNL 1 9.085 1.497 -5.246 1.00 0.00 H HETATM 87 H29 UNL 1 7.599 0.944 -6.165 1.00 0.00 H HETATM 88 H30 UNL 1 9.856 0.431 -3.551 1.00 0.00 H HETATM 89 H31 UNL 1 8.628 0.247 -2.233 1.00 0.00 H HETATM 90 H32 UNL 1 9.214 -1.198 -3.083 1.00 0.00 H HETATM 91 H33 UNL 1 5.436 0.129 1.545 1.00 0.00 H HETATM 92 H34 UNL 1 6.476 1.418 3.382 1.00 0.00 H HETATM 93 H35 UNL 1 6.685 3.807 3.198 1.00 0.00 H HETATM 94 H36 UNL 1 5.863 4.975 1.188 1.00 0.00 H HETATM 95 H37 UNL 1 4.819 3.721 -0.659 1.00 0.00 H HETATM 96 H38 UNL 1 -1.001 1.162 0.794 1.00 0.00 H HETATM 97 H39 UNL 1 -0.650 1.471 2.483 1.00 0.00 H HETATM 98 H40 UNL 1 -2.433 0.443 4.187 1.00 0.00 H HETATM 99 H41 UNL 1 -3.481 -1.413 1.596 1.00 0.00 H HETATM 100 H42 UNL 1 -5.868 2.653 1.589 1.00 0.00 H HETATM 101 H43 UNL 1 -7.943 3.893 1.971 1.00 0.00 H HETATM 102 H44 UNL 1 -10.003 2.660 2.727 1.00 0.00 H HETATM 103 H45 UNL 1 -9.896 0.230 3.057 1.00 0.00 H HETATM 104 H46 UNL 1 -7.834 -0.939 2.660 1.00 0.00 H HETATM 105 H47 UNL 1 -1.540 -0.531 -0.134 1.00 0.00 H HETATM 106 H48 UNL 1 0.318 -1.521 4.035 1.00 0.00 H HETATM 107 H49 UNL 1 -1.025 -1.404 5.156 1.00 0.00 H HETATM 108 H50 UNL 1 -0.461 0.047 4.308 1.00 0.00 H HETATM 109 H51 UNL 1 -2.496 -2.540 4.611 1.00 0.00 H HETATM 110 H52 UNL 1 -3.336 -2.752 3.084 1.00 0.00 H HETATM 111 H53 UNL 1 -3.542 -1.246 4.023 1.00 0.00 H CONECT 1 2 59 60 61 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 8 55 CONECT 6 7 62 63 CONECT 7 8 CONECT 8 9 64 CONECT 9 10 65 66 CONECT 10 11 12 67 CONECT 11 68 CONECT 12 13 14 55 CONECT 13 69 70 71 CONECT 14 15 15 16 CONECT 16 17 18 72 CONECT 17 73 CONECT 18 19 19 56 CONECT 19 20 21 CONECT 20 74 75 76 CONECT 21 22 42 77 CONECT 22 23 CONECT 23 24 24 25 CONECT 25 26 27 78 CONECT 26 79 CONECT 27 28 36 80 CONECT 28 29 81 CONECT 29 30 30 31 CONECT 31 32 CONECT 32 33 34 35 CONECT 33 82 83 84 CONECT 34 85 86 87 CONECT 35 88 89 90 CONECT 36 37 37 41 CONECT 37 38 91 CONECT 38 39 39 92 CONECT 39 40 93 CONECT 40 41 41 94 CONECT 41 95 CONECT 42 43 96 97 CONECT 43 44 45 56 CONECT 44 98 CONECT 45 46 55 99 CONECT 46 47 CONECT 47 48 48 49 CONECT 49 50 50 54 CONECT 50 51 100 CONECT 51 52 52 101 CONECT 52 53 102 CONECT 53 54 54 103 CONECT 54 104 CONECT 55 105 CONECT 56 57 58 CONECT 57 106 107 108 CONECT 58 109 110 111 END