COMPND HMDB0031788 HETATM 1 C1 UNL 1 -4.162 3.135 2.679 1.00 0.00 C HETATM 2 C2 UNL 1 -2.721 2.568 2.418 1.00 0.00 C HETATM 3 C3 UNL 1 -1.843 3.612 3.036 1.00 0.00 C HETATM 4 C4 UNL 1 -2.712 2.503 0.935 1.00 0.00 C HETATM 5 SN1 UNL 1 -0.872 1.790 0.027 1.00 0.00 SN HETATM 6 C5 UNL 1 -1.089 2.139 -2.088 1.00 0.00 C HETATM 7 C6 UNL 1 -2.466 2.098 -2.626 1.00 0.00 C HETATM 8 C7 UNL 1 -3.442 3.101 -2.081 1.00 0.00 C HETATM 9 C8 UNL 1 -2.984 0.677 -2.526 1.00 0.00 C HETATM 10 C9 UNL 1 -2.358 2.408 -4.074 1.00 0.00 C HETATM 11 C10 UNL 1 -1.953 3.680 -4.417 1.00 0.00 C HETATM 12 C11 UNL 1 -1.825 4.088 -5.741 1.00 0.00 C HETATM 13 C12 UNL 1 -2.115 3.193 -6.758 1.00 0.00 C HETATM 14 C13 UNL 1 -2.517 1.924 -6.407 1.00 0.00 C HETATM 15 C14 UNL 1 -2.640 1.532 -5.084 1.00 0.00 C HETATM 16 C15 UNL 1 0.775 2.953 0.624 1.00 0.00 C HETATM 17 C16 UNL 1 1.412 3.883 -0.325 1.00 0.00 C HETATM 18 C17 UNL 1 1.979 3.261 -1.576 1.00 0.00 C HETATM 19 C18 UNL 1 2.667 4.399 0.428 1.00 0.00 C HETATM 20 C19 UNL 1 0.715 5.112 -0.708 1.00 0.00 C HETATM 21 C20 UNL 1 -0.583 5.434 -0.501 1.00 0.00 C HETATM 22 C21 UNL 1 -1.101 6.638 -0.931 1.00 0.00 C HETATM 23 C22 UNL 1 -0.309 7.547 -1.582 1.00 0.00 C HETATM 24 C23 UNL 1 1.008 7.256 -1.809 1.00 0.00 C HETATM 25 C24 UNL 1 1.500 6.061 -1.377 1.00 0.00 C HETATM 26 O1 UNL 1 -0.920 -0.048 0.420 1.00 0.00 O HETATM 27 SN2 UNL 1 0.660 -1.254 0.596 1.00 0.00 SN HETATM 28 C25 UNL 1 1.996 -0.887 -0.879 1.00 0.00 C HETATM 29 C26 UNL 1 2.647 -1.730 -1.863 1.00 0.00 C HETATM 30 C27 UNL 1 3.442 -2.915 -1.437 1.00 0.00 C HETATM 31 C28 UNL 1 1.869 -2.067 -3.085 1.00 0.00 C HETATM 32 C29 UNL 1 3.779 -0.824 -2.469 1.00 0.00 C HETATM 33 C30 UNL 1 3.317 0.209 -3.232 1.00 0.00 C HETATM 34 C31 UNL 1 4.287 1.053 -3.785 1.00 0.00 C HETATM 35 C32 UNL 1 5.627 0.837 -3.561 1.00 0.00 C HETATM 36 C33 UNL 1 6.054 -0.224 -2.779 1.00 0.00 C HETATM 37 C34 UNL 1 5.079 -1.041 -2.245 1.00 0.00 C HETATM 38 C35 UNL 1 -0.302 -3.113 0.886 1.00 0.00 C HETATM 39 C36 UNL 1 -1.024 -3.820 -0.153 1.00 0.00 C HETATM 40 C37 UNL 1 -0.188 -4.375 -1.262 1.00 0.00 C HETATM 41 C38 UNL 1 -2.020 -2.825 -0.867 1.00 0.00 C HETATM 42 C39 UNL 1 -1.931 -4.863 0.353 1.00 0.00 C HETATM 43 C40 UNL 1 -3.090 -4.442 1.025 1.00 0.00 C HETATM 44 C41 UNL 1 -4.007 -5.336 1.509 1.00 0.00 C HETATM 45 C42 UNL 1 -3.814 -6.689 1.346 1.00 0.00 C HETATM 46 C43 UNL 1 -2.693 -7.122 0.696 1.00 0.00 C HETATM 47 C44 UNL 1 -1.770 -6.204 0.211 1.00 0.00 C HETATM 48 C45 UNL 1 1.417 -0.761 2.577 1.00 0.00 C HETATM 49 C46 UNL 1 2.806 -1.147 2.868 1.00 0.00 C HETATM 50 C47 UNL 1 2.998 -0.665 4.341 1.00 0.00 C HETATM 51 C48 UNL 1 3.815 -0.298 2.131 1.00 0.00 C HETATM 52 C49 UNL 1 3.146 -2.562 2.936 1.00 0.00 C HETATM 53 C50 UNL 1 4.342 -3.019 2.433 1.00 0.00 C HETATM 54 C51 UNL 1 4.637 -4.385 2.525 1.00 0.00 C HETATM 55 C52 UNL 1 3.758 -5.286 3.107 1.00 0.00 C HETATM 56 C53 UNL 1 2.551 -4.803 3.611 1.00 0.00 C HETATM 57 C54 UNL 1 2.289 -3.449 3.506 1.00 0.00 C HETATM 58 C55 UNL 1 -2.775 1.281 3.133 1.00 0.00 C HETATM 59 C56 UNL 1 -1.670 0.786 3.777 1.00 0.00 C HETATM 60 C57 UNL 1 -1.698 -0.410 4.479 1.00 0.00 C HETATM 61 C58 UNL 1 -2.855 -1.149 4.547 1.00 0.00 C HETATM 62 C59 UNL 1 -3.985 -0.695 3.919 1.00 0.00 C HETATM 63 C60 UNL 1 -3.931 0.491 3.231 1.00 0.00 C HETATM 64 H1 UNL 1 -4.881 2.729 1.967 1.00 0.00 H HETATM 65 H2 UNL 1 -4.085 4.240 2.488 1.00 0.00 H HETATM 66 H3 UNL 1 -4.393 2.932 3.728 1.00 0.00 H HETATM 67 H4 UNL 1 -0.882 3.294 3.415 1.00 0.00 H HETATM 68 H5 UNL 1 -1.695 4.433 2.302 1.00 0.00 H HETATM 69 H6 UNL 1 -2.363 4.109 3.916 1.00 0.00 H HETATM 70 H7 UNL 1 -3.535 1.774 0.672 1.00 0.00 H HETATM 71 H8 UNL 1 -3.056 3.454 0.517 1.00 0.00 H HETATM 72 H9 UNL 1 -0.535 1.297 -2.587 1.00 0.00 H HETATM 73 H10 UNL 1 -0.676 3.154 -2.365 1.00 0.00 H HETATM 74 H11 UNL 1 -4.111 3.513 -2.910 1.00 0.00 H HETATM 75 H12 UNL 1 -4.212 2.688 -1.393 1.00 0.00 H HETATM 76 H13 UNL 1 -2.888 3.970 -1.747 1.00 0.00 H HETATM 77 H14 UNL 1 -3.035 0.309 -1.480 1.00 0.00 H HETATM 78 H15 UNL 1 -3.928 0.549 -3.051 1.00 0.00 H HETATM 79 H16 UNL 1 -2.213 0.022 -3.028 1.00 0.00 H HETATM 80 H17 UNL 1 -1.711 4.458 -3.682 1.00 0.00 H HETATM 81 H18 UNL 1 -1.517 5.091 -6.025 1.00 0.00 H HETATM 82 H19 UNL 1 -2.033 3.485 -7.813 1.00 0.00 H HETATM 83 H20 UNL 1 -2.744 1.212 -7.200 1.00 0.00 H HETATM 84 H21 UNL 1 -2.955 0.531 -4.837 1.00 0.00 H HETATM 85 H22 UNL 1 0.513 3.535 1.526 1.00 0.00 H HETATM 86 H23 UNL 1 1.606 2.247 0.932 1.00 0.00 H HETATM 87 H24 UNL 1 1.516 2.332 -1.875 1.00 0.00 H HETATM 88 H25 UNL 1 1.807 3.957 -2.457 1.00 0.00 H HETATM 89 H26 UNL 1 3.074 3.119 -1.552 1.00 0.00 H HETATM 90 H27 UNL 1 3.487 4.613 -0.267 1.00 0.00 H HETATM 91 H28 UNL 1 2.403 5.315 0.994 1.00 0.00 H HETATM 92 H29 UNL 1 3.020 3.651 1.156 1.00 0.00 H HETATM 93 H30 UNL 1 -1.181 4.718 0.010 1.00 0.00 H HETATM 94 H31 UNL 1 -2.150 6.839 -0.734 1.00 0.00 H HETATM 95 H32 UNL 1 -0.749 8.478 -1.906 1.00 0.00 H HETATM 96 H33 UNL 1 1.656 7.959 -2.326 1.00 0.00 H HETATM 97 H34 UNL 1 2.565 5.868 -1.579 1.00 0.00 H HETATM 98 H35 UNL 1 1.566 -0.015 -1.550 1.00 0.00 H HETATM 99 H36 UNL 1 2.833 -0.240 -0.419 1.00 0.00 H HETATM 100 H37 UNL 1 4.121 -3.196 -2.275 1.00 0.00 H HETATM 101 H38 UNL 1 2.743 -3.773 -1.388 1.00 0.00 H HETATM 102 H39 UNL 1 4.045 -2.789 -0.544 1.00 0.00 H HETATM 103 H40 UNL 1 0.805 -1.741 -3.028 1.00 0.00 H HETATM 104 H41 UNL 1 2.260 -1.535 -3.999 1.00 0.00 H HETATM 105 H42 UNL 1 1.964 -3.160 -3.362 1.00 0.00 H HETATM 106 H43 UNL 1 2.273 0.389 -3.416 1.00 0.00 H HETATM 107 H44 UNL 1 3.955 1.878 -4.404 1.00 0.00 H HETATM 108 H45 UNL 1 6.393 1.487 -3.989 1.00 0.00 H HETATM 109 H46 UNL 1 7.084 -0.416 -2.580 1.00 0.00 H HETATM 110 H47 UNL 1 5.418 -1.864 -1.626 1.00 0.00 H HETATM 111 H48 UNL 1 0.359 -3.864 1.425 1.00 0.00 H HETATM 112 H49 UNL 1 -1.055 -2.931 1.734 1.00 0.00 H HETATM 113 H50 UNL 1 -0.698 -5.287 -1.721 1.00 0.00 H HETATM 114 H51 UNL 1 0.032 -3.729 -2.086 1.00 0.00 H HETATM 115 H52 UNL 1 0.765 -4.751 -0.788 1.00 0.00 H HETATM 116 H53 UNL 1 -2.171 -1.931 -0.281 1.00 0.00 H HETATM 117 H54 UNL 1 -2.978 -3.322 -1.065 1.00 0.00 H HETATM 118 H55 UNL 1 -1.560 -2.557 -1.829 1.00 0.00 H HETATM 119 H56 UNL 1 -3.257 -3.405 1.155 1.00 0.00 H HETATM 120 H57 UNL 1 -4.918 -5.031 2.040 1.00 0.00 H HETATM 121 H58 UNL 1 -4.504 -7.437 1.702 1.00 0.00 H HETATM 122 H59 UNL 1 -2.542 -8.192 0.561 1.00 0.00 H HETATM 123 H60 UNL 1 -0.906 -6.630 -0.284 1.00 0.00 H HETATM 124 H61 UNL 1 1.297 0.324 2.790 1.00 0.00 H HETATM 125 H62 UNL 1 0.758 -1.277 3.284 1.00 0.00 H HETATM 126 H63 UNL 1 3.980 -1.054 4.643 1.00 0.00 H HETATM 127 H64 UNL 1 2.130 -1.060 4.942 1.00 0.00 H HETATM 128 H65 UNL 1 2.972 0.415 4.304 1.00 0.00 H HETATM 129 H66 UNL 1 4.270 -0.756 1.262 1.00 0.00 H HETATM 130 H67 UNL 1 4.690 -0.038 2.792 1.00 0.00 H HETATM 131 H68 UNL 1 3.355 0.657 1.858 1.00 0.00 H HETATM 132 H69 UNL 1 5.096 -2.406 1.969 1.00 0.00 H HETATM 133 H70 UNL 1 5.567 -4.741 2.134 1.00 0.00 H HETATM 134 H71 UNL 1 3.973 -6.331 3.177 1.00 0.00 H HETATM 135 H72 UNL 1 1.831 -5.467 4.083 1.00 0.00 H HETATM 136 H73 UNL 1 1.319 -3.140 3.923 1.00 0.00 H HETATM 137 H74 UNL 1 -0.751 1.328 3.739 1.00 0.00 H HETATM 138 H75 UNL 1 -0.788 -0.760 4.992 1.00 0.00 H HETATM 139 H76 UNL 1 -2.873 -2.097 5.107 1.00 0.00 H HETATM 140 H77 UNL 1 -4.886 -1.275 3.975 1.00 0.00 H HETATM 141 H78 UNL 1 -4.830 0.858 2.727 1.00 0.00 H CONECT 1 2 64 65 66 CONECT 2 3 4 58 CONECT 3 67 68 69 CONECT 4 5 70 71 CONECT 5 6 16 26 CONECT 6 7 72 73 CONECT 7 8 9 10 CONECT 8 74 75 76 CONECT 9 77 78 79 CONECT 10 11 11 15 CONECT 11 12 80 CONECT 12 13 13 81 CONECT 13 14 82 CONECT 14 15 15 83 CONECT 15 84 CONECT 16 17 85 86 CONECT 17 18 19 20 CONECT 18 87 88 89 CONECT 19 90 91 92 CONECT 20 21 21 25 CONECT 21 22 93 CONECT 22 23 23 94 CONECT 23 24 95 CONECT 24 25 25 96 CONECT 25 97 CONECT 26 27 CONECT 27 28 38 48 CONECT 28 29 98 99 CONECT 29 30 31 32 CONECT 30 100 101 102 CONECT 31 103 104 105 CONECT 32 33 33 37 CONECT 33 34 106 CONECT 34 35 35 107 CONECT 35 36 108 CONECT 36 37 37 109 CONECT 37 110 CONECT 38 39 111 112 CONECT 39 40 41 42 CONECT 40 113 114 115 CONECT 41 116 117 118 CONECT 42 43 43 47 CONECT 43 44 119 CONECT 44 45 45 120 CONECT 45 46 121 CONECT 46 47 47 122 CONECT 47 123 CONECT 48 49 124 125 CONECT 49 50 51 52 CONECT 50 126 127 128 CONECT 51 129 130 131 CONECT 52 53 53 57 CONECT 53 54 132 CONECT 54 55 55 133 CONECT 55 56 134 CONECT 56 57 57 135 CONECT 57 136 CONECT 58 59 59 63 CONECT 59 60 137 CONECT 60 61 61 138 CONECT 61 62 139 CONECT 62 63 63 140 CONECT 63 141 END