COMPND HMDB0034603 HETATM 1 C1 UNL 1 -10.333 0.431 -3.305 1.00 0.00 C HETATM 2 C2 UNL 1 -9.147 1.146 -2.774 1.00 0.00 C HETATM 3 O1 UNL 1 -8.609 2.085 -3.449 1.00 0.00 O HETATM 4 O2 UNL 1 -8.574 0.846 -1.559 1.00 0.00 O HETATM 5 C3 UNL 1 -7.438 1.568 -1.104 1.00 0.00 C HETATM 6 C4 UNL 1 -6.952 1.110 0.233 1.00 0.00 C HETATM 7 O3 UNL 1 -6.598 -0.233 0.152 1.00 0.00 O HETATM 8 C5 UNL 1 -5.692 -0.542 1.219 1.00 0.00 C HETATM 9 O4 UNL 1 -4.524 -0.006 0.906 1.00 0.00 O HETATM 10 C6 UNL 1 -3.352 -0.679 0.831 1.00 0.00 C HETATM 11 C7 UNL 1 -2.319 -0.179 1.871 1.00 0.00 C HETATM 12 C8 UNL 1 -1.462 0.708 1.016 1.00 0.00 C HETATM 13 C9 UNL 1 -2.365 1.870 0.670 1.00 0.00 C HETATM 14 C10 UNL 1 -0.208 1.241 1.625 1.00 0.00 C HETATM 15 C11 UNL 1 0.387 0.450 2.738 1.00 0.00 C HETATM 16 O5 UNL 1 0.379 1.152 3.982 1.00 0.00 O HETATM 17 C12 UNL 1 1.792 0.053 2.575 1.00 0.00 C HETATM 18 C13 UNL 1 2.653 0.712 1.818 1.00 0.00 C HETATM 19 C14 UNL 1 2.194 1.876 1.121 1.00 0.00 C HETATM 20 C15 UNL 1 3.119 2.401 0.101 1.00 0.00 C HETATM 21 C16 UNL 1 4.279 1.516 -0.288 1.00 0.00 C HETATM 22 C17 UNL 1 4.995 0.975 0.934 1.00 0.00 C HETATM 23 O6 UNL 1 5.966 0.134 0.473 1.00 0.00 O HETATM 24 C18 UNL 1 7.259 0.496 0.775 1.00 0.00 C HETATM 25 O7 UNL 1 7.920 -0.350 1.639 1.00 0.00 O HETATM 26 C19 UNL 1 8.518 -1.383 0.925 1.00 0.00 C HETATM 27 C20 UNL 1 9.741 -0.833 0.197 1.00 0.00 C HETATM 28 O8 UNL 1 10.930 -1.177 0.826 1.00 0.00 O HETATM 29 C21 UNL 1 11.941 -1.924 0.295 1.00 0.00 C HETATM 30 C22 UNL 1 13.167 -2.218 1.075 1.00 0.00 C HETATM 31 O9 UNL 1 11.827 -2.358 -0.856 1.00 0.00 O HETATM 32 C23 UNL 1 9.560 0.666 0.021 1.00 0.00 C HETATM 33 O10 UNL 1 10.474 1.125 -0.924 1.00 0.00 O HETATM 34 C24 UNL 1 11.404 2.123 -0.758 1.00 0.00 C HETATM 35 C25 UNL 1 12.304 2.478 -1.883 1.00 0.00 C HETATM 36 O11 UNL 1 11.450 2.694 0.350 1.00 0.00 O HETATM 37 C26 UNL 1 8.112 0.820 -0.398 1.00 0.00 C HETATM 38 O12 UNL 1 7.950 -0.117 -1.450 1.00 0.00 O HETATM 39 C27 UNL 1 4.018 0.194 1.763 1.00 0.00 C HETATM 40 C28 UNL 1 3.904 -1.236 1.192 1.00 0.00 C HETATM 41 C29 UNL 1 4.519 0.036 3.195 1.00 0.00 C HETATM 42 C30 UNL 1 0.735 1.822 0.619 1.00 0.00 C HETATM 43 C31 UNL 1 0.467 3.328 0.373 1.00 0.00 C HETATM 44 C32 UNL 1 0.717 1.201 -0.715 1.00 0.00 C HETATM 45 C33 UNL 1 -0.517 0.530 -1.208 1.00 0.00 C HETATM 46 C34 UNL 1 -1.271 -0.249 -0.162 1.00 0.00 C HETATM 47 C35 UNL 1 -0.343 -1.372 0.186 1.00 0.00 C HETATM 48 C36 UNL 1 -2.648 -0.631 -0.471 1.00 0.00 C HETATM 49 C37 UNL 1 -2.949 -1.833 -1.300 1.00 0.00 C HETATM 50 C38 UNL 1 -2.292 -1.819 -2.656 1.00 0.00 C HETATM 51 C39 UNL 1 -2.951 -3.161 -0.664 1.00 0.00 C HETATM 52 C40 UNL 1 -3.231 -4.307 -1.593 1.00 0.00 C HETATM 53 C41 UNL 1 -4.519 -4.290 -2.280 1.00 0.00 C HETATM 54 C42 UNL 1 -4.588 -4.549 -3.570 1.00 0.00 C HETATM 55 C43 UNL 1 -3.427 -4.873 -4.416 1.00 0.00 C HETATM 56 C44 UNL 1 -5.938 -4.514 -4.219 1.00 0.00 C HETATM 57 C45 UNL 1 -6.231 0.225 2.444 1.00 0.00 C HETATM 58 O13 UNL 1 -5.873 -0.498 3.566 1.00 0.00 O HETATM 59 C46 UNL 1 -7.729 0.347 2.398 1.00 0.00 C HETATM 60 O14 UNL 1 -8.190 0.938 3.546 1.00 0.00 O HETATM 61 C47 UNL 1 -8.105 1.236 1.227 1.00 0.00 C HETATM 62 O15 UNL 1 -8.250 2.578 1.580 1.00 0.00 O HETATM 63 C48 UNL 1 -9.410 3.294 1.247 1.00 0.00 C HETATM 64 C49 UNL 1 -9.477 4.722 1.665 1.00 0.00 C HETATM 65 O16 UNL 1 -10.314 2.707 0.626 1.00 0.00 O HETATM 66 H1 UNL 1 -10.730 1.031 -4.164 1.00 0.00 H HETATM 67 H2 UNL 1 -11.145 0.421 -2.545 1.00 0.00 H HETATM 68 H3 UNL 1 -10.109 -0.577 -3.677 1.00 0.00 H HETATM 69 H4 UNL 1 -6.635 1.527 -1.884 1.00 0.00 H HETATM 70 H5 UNL 1 -7.770 2.640 -1.038 1.00 0.00 H HETATM 71 H6 UNL 1 -6.119 1.753 0.542 1.00 0.00 H HETATM 72 H7 UNL 1 -5.815 -1.590 1.440 1.00 0.00 H HETATM 73 H8 UNL 1 -3.568 -1.721 1.102 1.00 0.00 H HETATM 74 H9 UNL 1 -1.886 -1.030 2.344 1.00 0.00 H HETATM 75 H10 UNL 1 -2.930 0.369 2.616 1.00 0.00 H HETATM 76 H11 UNL 1 -3.318 1.896 1.282 1.00 0.00 H HETATM 77 H12 UNL 1 -1.881 2.837 1.027 1.00 0.00 H HETATM 78 H13 UNL 1 -2.662 1.993 -0.354 1.00 0.00 H HETATM 79 H14 UNL 1 -0.574 2.186 2.171 1.00 0.00 H HETATM 80 H15 UNL 1 -0.151 -0.475 3.017 1.00 0.00 H HETATM 81 H16 UNL 1 1.067 1.864 3.963 1.00 0.00 H HETATM 82 H17 UNL 1 2.119 -0.844 3.132 1.00 0.00 H HETATM 83 H18 UNL 1 2.117 2.701 1.920 1.00 0.00 H HETATM 84 H19 UNL 1 2.674 2.689 -0.880 1.00 0.00 H HETATM 85 H20 UNL 1 3.613 3.369 0.433 1.00 0.00 H HETATM 86 H21 UNL 1 5.017 2.155 -0.815 1.00 0.00 H HETATM 87 H22 UNL 1 4.013 0.723 -0.986 1.00 0.00 H HETATM 88 H23 UNL 1 5.311 1.844 1.508 1.00 0.00 H HETATM 89 H24 UNL 1 7.141 1.461 1.366 1.00 0.00 H HETATM 90 H25 UNL 1 7.835 -1.791 0.156 1.00 0.00 H HETATM 91 H26 UNL 1 8.822 -2.169 1.655 1.00 0.00 H HETATM 92 H27 UNL 1 9.735 -1.270 -0.817 1.00 0.00 H HETATM 93 H28 UNL 1 13.841 -2.879 0.501 1.00 0.00 H HETATM 94 H29 UNL 1 12.936 -2.716 2.033 1.00 0.00 H HETATM 95 H30 UNL 1 13.651 -1.236 1.283 1.00 0.00 H HETATM 96 H31 UNL 1 9.641 1.214 1.004 1.00 0.00 H HETATM 97 H32 UNL 1 11.786 2.310 -2.855 1.00 0.00 H HETATM 98 H33 UNL 1 12.607 3.537 -1.842 1.00 0.00 H HETATM 99 H34 UNL 1 13.206 1.818 -1.922 1.00 0.00 H HETATM 100 H35 UNL 1 7.924 1.850 -0.782 1.00 0.00 H HETATM 101 H36 UNL 1 7.874 0.312 -2.316 1.00 0.00 H HETATM 102 H37 UNL 1 3.172 -1.248 0.369 1.00 0.00 H HETATM 103 H38 UNL 1 4.892 -1.448 0.743 1.00 0.00 H HETATM 104 H39 UNL 1 3.726 -1.978 1.986 1.00 0.00 H HETATM 105 H40 UNL 1 4.727 -1.023 3.398 1.00 0.00 H HETATM 106 H41 UNL 1 5.485 0.578 3.260 1.00 0.00 H HETATM 107 H42 UNL 1 3.773 0.448 3.921 1.00 0.00 H HETATM 108 H43 UNL 1 0.202 3.841 1.336 1.00 0.00 H HETATM 109 H44 UNL 1 1.418 3.868 0.091 1.00 0.00 H HETATM 110 H45 UNL 1 -0.191 3.517 -0.460 1.00 0.00 H HETATM 111 H46 UNL 1 0.933 1.953 -1.539 1.00 0.00 H HETATM 112 H47 UNL 1 1.620 0.525 -0.780 1.00 0.00 H HETATM 113 H48 UNL 1 -0.113 -0.257 -1.921 1.00 0.00 H HETATM 114 H49 UNL 1 -1.149 1.161 -1.840 1.00 0.00 H HETATM 115 H50 UNL 1 -0.566 -1.975 1.041 1.00 0.00 H HETATM 116 H51 UNL 1 -0.338 -2.054 -0.721 1.00 0.00 H HETATM 117 H52 UNL 1 0.692 -0.984 0.194 1.00 0.00 H HETATM 118 H53 UNL 1 -3.051 0.233 -1.113 1.00 0.00 H HETATM 119 H54 UNL 1 -4.063 -1.690 -1.547 1.00 0.00 H HETATM 120 H55 UNL 1 -2.102 -0.758 -2.954 1.00 0.00 H HETATM 121 H56 UNL 1 -3.061 -2.125 -3.434 1.00 0.00 H HETATM 122 H57 UNL 1 -1.458 -2.502 -2.789 1.00 0.00 H HETATM 123 H58 UNL 1 -2.073 -3.459 -0.074 1.00 0.00 H HETATM 124 H59 UNL 1 -3.809 -3.233 0.102 1.00 0.00 H HETATM 125 H60 UNL 1 -2.365 -4.431 -2.290 1.00 0.00 H HETATM 126 H61 UNL 1 -3.190 -5.249 -0.968 1.00 0.00 H HETATM 127 H62 UNL 1 -5.428 -4.058 -1.703 1.00 0.00 H HETATM 128 H63 UNL 1 -3.764 -5.396 -5.347 1.00 0.00 H HETATM 129 H64 UNL 1 -2.838 -5.648 -3.834 1.00 0.00 H HETATM 130 H65 UNL 1 -2.718 -4.076 -4.612 1.00 0.00 H HETATM 131 H66 UNL 1 -6.372 -3.512 -4.189 1.00 0.00 H HETATM 132 H67 UNL 1 -6.576 -5.173 -3.558 1.00 0.00 H HETATM 133 H68 UNL 1 -5.924 -4.986 -5.199 1.00 0.00 H HETATM 134 H69 UNL 1 -5.728 1.212 2.515 1.00 0.00 H HETATM 135 H70 UNL 1 -4.927 -0.830 3.525 1.00 0.00 H HETATM 136 H71 UNL 1 -8.149 -0.654 2.191 1.00 0.00 H HETATM 137 H72 UNL 1 -7.696 0.619 4.335 1.00 0.00 H HETATM 138 H73 UNL 1 -8.999 0.884 0.692 1.00 0.00 H HETATM 139 H74 UNL 1 -8.460 5.166 1.587 1.00 0.00 H HETATM 140 H75 UNL 1 -9.887 4.804 2.693 1.00 0.00 H HETATM 141 H76 UNL 1 -10.136 5.234 0.919 1.00 0.00 H CONECT 1 2 66 67 68 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 69 70 CONECT 6 7 61 71 CONECT 7 8 CONECT 8 9 57 72 CONECT 9 10 CONECT 10 11 48 73 CONECT 11 12 74 75 CONECT 12 13 14 46 CONECT 13 76 77 78 CONECT 14 15 42 79 CONECT 15 16 17 80 CONECT 16 81 CONECT 17 18 18 82 CONECT 18 19 39 CONECT 19 20 42 83 CONECT 20 21 84 85 CONECT 21 22 86 87 CONECT 22 23 39 88 CONECT 23 24 CONECT 24 25 37 89 CONECT 25 26 CONECT 26 27 90 91 CONECT 27 28 32 92 CONECT 28 29 CONECT 29 30 31 31 CONECT 30 93 94 95 CONECT 32 33 37 96 CONECT 33 34 CONECT 34 35 36 36 CONECT 35 97 98 99 CONECT 37 38 100 CONECT 38 101 CONECT 39 40 41 CONECT 40 102 103 104 CONECT 41 105 106 107 CONECT 42 43 44 CONECT 43 108 109 110 CONECT 44 45 111 112 CONECT 45 46 113 114 CONECT 46 47 48 CONECT 47 115 116 117 CONECT 48 49 118 CONECT 49 50 51 119 CONECT 50 120 121 122 CONECT 51 52 123 124 CONECT 52 53 125 126 CONECT 53 54 54 127 CONECT 54 55 56 CONECT 55 128 129 130 CONECT 56 131 132 133 CONECT 57 58 59 134 CONECT 58 135 CONECT 59 60 61 136 CONECT 60 137 CONECT 61 62 138 CONECT 62 63 CONECT 63 64 65 65 CONECT 64 139 140 141 END