COMPND HMDB0304590 HETATM 1 C1 UNL 1 15.795 0.139 -1.176 1.00 0.00 C HETATM 2 C2 UNL 1 16.357 0.078 0.230 1.00 0.00 C HETATM 3 C3 UNL 1 15.638 -0.938 1.085 1.00 0.00 C HETATM 4 C4 UNL 1 14.174 -0.639 1.216 1.00 0.00 C HETATM 5 C5 UNL 1 13.984 0.709 1.848 1.00 0.00 C HETATM 6 C6 UNL 1 12.527 1.071 2.019 1.00 0.00 C HETATM 7 C7 UNL 1 11.780 1.116 0.707 1.00 0.00 C HETATM 8 C8 UNL 1 10.346 1.496 1.032 1.00 0.00 C HETATM 9 C9 UNL 1 9.553 1.559 -0.243 1.00 0.00 C HETATM 10 C10 UNL 1 9.514 0.265 -0.991 1.00 0.00 C HETATM 11 C11 UNL 1 8.905 -0.867 -0.230 1.00 0.00 C HETATM 12 C12 UNL 1 7.465 -0.538 0.139 1.00 0.00 C HETATM 13 C13 UNL 1 6.915 -1.710 0.894 1.00 0.00 C HETATM 14 C14 UNL 1 5.481 -1.499 1.316 1.00 0.00 C HETATM 15 C15 UNL 1 4.565 -1.279 0.152 1.00 0.00 C HETATM 16 C16 UNL 1 3.177 -1.092 0.697 1.00 0.00 C HETATM 17 O1 UNL 1 2.927 -1.136 1.925 1.00 0.00 O HETATM 18 O2 UNL 1 2.143 -0.863 -0.188 1.00 0.00 O HETATM 19 C17 UNL 1 0.835 -0.690 0.334 1.00 0.00 C HETATM 20 C18 UNL 1 0.405 0.704 -0.046 1.00 0.00 C HETATM 21 C19 UNL 1 -1.065 0.949 0.087 1.00 0.00 C HETATM 22 C20 UNL 1 -1.863 -0.107 -0.602 1.00 0.00 C HETATM 23 C21 UNL 1 -1.709 0.077 -2.097 1.00 0.00 C HETATM 24 C22 UNL 1 -1.470 -1.507 -0.169 1.00 0.00 C HETATM 25 C23 UNL 1 -2.237 -2.498 -1.017 1.00 0.00 C HETATM 26 C24 UNL 1 -3.710 -2.304 -0.996 1.00 0.00 C HETATM 27 C25 UNL 1 -4.191 -0.894 -1.078 1.00 0.00 C HETATM 28 C26 UNL 1 -3.307 0.050 -0.247 1.00 0.00 C HETATM 29 C27 UNL 1 -3.857 1.410 -0.433 1.00 0.00 C HETATM 30 C28 UNL 1 -5.247 1.489 0.228 1.00 0.00 C HETATM 31 C29 UNL 1 -6.176 0.571 -0.467 1.00 0.00 C HETATM 32 C30 UNL 1 -6.461 1.066 -1.847 1.00 0.00 C HETATM 33 C31 UNL 1 -5.529 -0.815 -0.464 1.00 0.00 C HETATM 34 C32 UNL 1 -6.602 -1.589 -1.168 1.00 0.00 C HETATM 35 C33 UNL 1 -7.847 -1.065 -0.415 1.00 0.00 C HETATM 36 C34 UNL 1 -7.441 0.202 0.288 1.00 0.00 C HETATM 37 C35 UNL 1 -8.493 1.243 0.305 1.00 0.00 C HETATM 38 C36 UNL 1 -7.928 2.524 0.963 1.00 0.00 C HETATM 39 C37 UNL 1 -9.672 0.897 1.113 1.00 0.00 C HETATM 40 C38 UNL 1 -10.564 -0.218 0.834 1.00 0.00 C HETATM 41 C39 UNL 1 -11.374 -0.258 -0.402 1.00 0.00 C HETATM 42 C40 UNL 1 -12.389 0.839 -0.577 1.00 0.00 C HETATM 43 C41 UNL 1 -11.888 2.229 -0.628 1.00 0.00 C HETATM 44 C42 UNL 1 -12.147 -1.576 -0.463 1.00 0.00 C HETATM 45 C43 UNL 1 -11.234 -2.774 -0.473 1.00 0.00 C HETATM 46 C44 UNL 1 -13.068 -1.710 0.694 1.00 0.00 C HETATM 47 C45 UNL 1 -0.014 -1.777 -0.247 1.00 0.00 C HETATM 48 H1 UNL 1 16.362 0.900 -1.733 1.00 0.00 H HETATM 49 H2 UNL 1 15.925 -0.853 -1.637 1.00 0.00 H HETATM 50 H3 UNL 1 14.730 0.444 -1.177 1.00 0.00 H HETATM 51 H4 UNL 1 17.418 -0.297 0.128 1.00 0.00 H HETATM 52 H5 UNL 1 16.350 1.057 0.727 1.00 0.00 H HETATM 53 H6 UNL 1 16.160 -0.977 2.057 1.00 0.00 H HETATM 54 H7 UNL 1 15.773 -1.923 0.567 1.00 0.00 H HETATM 55 H8 UNL 1 13.729 -1.392 1.916 1.00 0.00 H HETATM 56 H9 UNL 1 13.692 -0.687 0.217 1.00 0.00 H HETATM 57 H10 UNL 1 14.432 0.691 2.856 1.00 0.00 H HETATM 58 H11 UNL 1 14.446 1.509 1.224 1.00 0.00 H HETATM 59 H12 UNL 1 12.011 0.321 2.680 1.00 0.00 H HETATM 60 H13 UNL 1 12.409 2.062 2.489 1.00 0.00 H HETATM 61 H14 UNL 1 12.243 1.886 0.062 1.00 0.00 H HETATM 62 H15 UNL 1 11.830 0.107 0.241 1.00 0.00 H HETATM 63 H16 UNL 1 10.387 2.541 1.434 1.00 0.00 H HETATM 64 H17 UNL 1 9.930 0.829 1.791 1.00 0.00 H HETATM 65 H18 UNL 1 8.537 1.941 -0.091 1.00 0.00 H HETATM 66 H19 UNL 1 10.066 2.303 -0.906 1.00 0.00 H HETATM 67 H20 UNL 1 10.514 -0.060 -1.346 1.00 0.00 H HETATM 68 H21 UNL 1 8.887 0.432 -1.901 1.00 0.00 H HETATM 69 H22 UNL 1 9.486 -1.158 0.661 1.00 0.00 H HETATM 70 H23 UNL 1 8.877 -1.748 -0.907 1.00 0.00 H HETATM 71 H24 UNL 1 7.390 0.364 0.765 1.00 0.00 H HETATM 72 H25 UNL 1 6.859 -0.431 -0.786 1.00 0.00 H HETATM 73 H26 UNL 1 6.948 -2.646 0.305 1.00 0.00 H HETATM 74 H27 UNL 1 7.496 -1.894 1.844 1.00 0.00 H HETATM 75 H28 UNL 1 5.104 -2.364 1.897 1.00 0.00 H HETATM 76 H29 UNL 1 5.383 -0.612 1.989 1.00 0.00 H HETATM 77 H30 UNL 1 4.573 -2.097 -0.579 1.00 0.00 H HETATM 78 H31 UNL 1 4.790 -0.329 -0.391 1.00 0.00 H HETATM 79 H32 UNL 1 0.849 -0.775 1.457 1.00 0.00 H HETATM 80 H33 UNL 1 0.904 1.385 0.695 1.00 0.00 H HETATM 81 H34 UNL 1 0.746 0.903 -1.067 1.00 0.00 H HETATM 82 H35 UNL 1 -1.375 1.096 1.154 1.00 0.00 H HETATM 83 H36 UNL 1 -1.283 1.918 -0.415 1.00 0.00 H HETATM 84 H37 UNL 1 -2.214 1.030 -2.359 1.00 0.00 H HETATM 85 H38 UNL 1 -0.630 0.215 -2.394 1.00 0.00 H HETATM 86 H39 UNL 1 -2.191 -0.714 -2.692 1.00 0.00 H HETATM 87 H40 UNL 1 -1.823 -1.640 0.873 1.00 0.00 H HETATM 88 H41 UNL 1 -2.035 -3.506 -0.545 1.00 0.00 H HETATM 89 H42 UNL 1 -1.801 -2.605 -2.044 1.00 0.00 H HETATM 90 H43 UNL 1 -4.128 -2.841 -1.898 1.00 0.00 H HETATM 91 H44 UNL 1 -4.176 -2.818 -0.127 1.00 0.00 H HETATM 92 H45 UNL 1 -4.133 -0.560 -2.125 1.00 0.00 H HETATM 93 H46 UNL 1 -3.436 -0.244 0.816 1.00 0.00 H HETATM 94 H47 UNL 1 -3.905 1.758 -1.470 1.00 0.00 H HETATM 95 H48 UNL 1 -3.251 2.174 0.136 1.00 0.00 H HETATM 96 H49 UNL 1 -5.487 2.587 0.082 1.00 0.00 H HETATM 97 H50 UNL 1 -5.062 1.232 1.285 1.00 0.00 H HETATM 98 H51 UNL 1 -7.373 0.656 -2.305 1.00 0.00 H HETATM 99 H52 UNL 1 -6.631 2.175 -1.769 1.00 0.00 H HETATM 100 H53 UNL 1 -5.644 0.930 -2.557 1.00 0.00 H HETATM 101 H54 UNL 1 -5.474 -1.130 0.587 1.00 0.00 H HETATM 102 H55 UNL 1 -6.623 -1.349 -2.229 1.00 0.00 H HETATM 103 H56 UNL 1 -6.522 -2.683 -1.009 1.00 0.00 H HETATM 104 H57 UNL 1 -8.146 -1.851 0.319 1.00 0.00 H HETATM 105 H58 UNL 1 -8.575 -0.881 -1.216 1.00 0.00 H HETATM 106 H59 UNL 1 -7.096 -0.054 1.318 1.00 0.00 H HETATM 107 H60 UNL 1 -8.709 1.559 -0.737 1.00 0.00 H HETATM 108 H61 UNL 1 -7.153 2.301 1.702 1.00 0.00 H HETATM 109 H62 UNL 1 -7.689 3.299 0.214 1.00 0.00 H HETATM 110 H63 UNL 1 -8.746 3.023 1.583 1.00 0.00 H HETATM 111 H64 UNL 1 -10.330 1.814 1.303 1.00 0.00 H HETATM 112 H65 UNL 1 -9.301 0.721 2.199 1.00 0.00 H HETATM 113 H66 UNL 1 -10.173 -1.253 1.096 1.00 0.00 H HETATM 114 H67 UNL 1 -11.368 -0.140 1.683 1.00 0.00 H HETATM 115 H68 UNL 1 -10.739 -0.175 -1.338 1.00 0.00 H HETATM 116 H69 UNL 1 -13.160 0.810 0.255 1.00 0.00 H HETATM 117 H70 UNL 1 -12.994 0.592 -1.487 1.00 0.00 H HETATM 118 H71 UNL 1 -12.176 2.827 0.286 1.00 0.00 H HETATM 119 H72 UNL 1 -10.860 2.370 -0.947 1.00 0.00 H HETATM 120 H73 UNL 1 -12.518 2.751 -1.432 1.00 0.00 H HETATM 121 H74 UNL 1 -12.694 -1.601 -1.454 1.00 0.00 H HETATM 122 H75 UNL 1 -11.775 -3.599 -0.983 1.00 0.00 H HETATM 123 H76 UNL 1 -10.280 -2.530 -0.965 1.00 0.00 H HETATM 124 H77 UNL 1 -10.998 -3.036 0.588 1.00 0.00 H HETATM 125 H78 UNL 1 -14.073 -1.995 0.281 1.00 0.00 H HETATM 126 H79 UNL 1 -13.199 -0.850 1.341 1.00 0.00 H HETATM 127 H80 UNL 1 -12.770 -2.573 1.366 1.00 0.00 H HETATM 128 H81 UNL 1 0.297 -2.067 -1.273 1.00 0.00 H HETATM 129 H82 UNL 1 0.183 -2.698 0.378 1.00 0.00 H CONECT 1 2 48 49 50 CONECT 2 3 51 52 CONECT 3 4 53 54 CONECT 4 5 55 56 CONECT 5 6 57 58 CONECT 6 7 59 60 CONECT 7 8 61 62 CONECT 8 9 63 64 CONECT 9 10 65 66 CONECT 10 11 67 68 CONECT 11 12 69 70 CONECT 12 13 71 72 CONECT 13 14 73 74 CONECT 14 15 75 76 CONECT 15 16 77 78 CONECT 16 17 17 18 CONECT 18 19 CONECT 19 20 47 79 CONECT 20 21 80 81 CONECT 21 22 82 83 CONECT 22 23 24 28 CONECT 23 84 85 86 CONECT 24 25 47 87 CONECT 25 26 88 89 CONECT 26 27 90 91 CONECT 27 28 33 92 CONECT 28 29 93 CONECT 29 30 94 95 CONECT 30 31 96 97 CONECT 31 32 33 36 CONECT 32 98 99 100 CONECT 33 34 101 CONECT 34 35 102 103 CONECT 35 36 104 105 CONECT 36 37 106 CONECT 37 38 39 107 CONECT 38 108 109 110 CONECT 39 40 111 112 CONECT 40 41 113 114 CONECT 41 42 44 115 CONECT 42 43 116 117 CONECT 43 118 119 120 CONECT 44 45 46 121 CONECT 45 122 123 124 CONECT 46 125 126 127 CONECT 47 128 129 END