COMPND HMDB0304605 HETATM 1 C1 UNL 1 7.812 3.935 -0.519 1.00 0.00 C HETATM 2 C2 UNL 1 8.088 3.192 0.746 1.00 0.00 C HETATM 3 C3 UNL 1 8.455 4.217 1.802 1.00 0.00 C HETATM 4 C4 UNL 1 6.839 2.471 1.279 1.00 0.00 C HETATM 5 C5 UNL 1 6.559 1.362 0.291 1.00 0.00 C HETATM 6 C6 UNL 1 5.331 0.596 0.620 1.00 0.00 C HETATM 7 C7 UNL 1 4.561 0.980 1.597 1.00 0.00 C HETATM 8 C8 UNL 1 3.325 0.232 1.945 1.00 0.00 C HETATM 9 C9 UNL 1 2.791 -0.278 0.622 1.00 0.00 C HETATM 10 C10 UNL 1 1.336 -0.624 0.687 1.00 0.00 C HETATM 11 C11 UNL 1 0.915 -1.284 1.958 1.00 0.00 C HETATM 12 C12 UNL 1 0.589 0.722 0.644 1.00 0.00 C HETATM 13 C13 UNL 1 -0.873 0.604 0.505 1.00 0.00 C HETATM 14 C14 UNL 1 -1.354 -0.345 -0.553 1.00 0.00 C HETATM 15 O1 UNL 1 -2.654 -0.699 -0.170 1.00 0.00 O HETATM 16 C15 UNL 1 -3.609 -0.207 -1.003 1.00 0.00 C HETATM 17 O2 UNL 1 -4.334 0.784 -0.284 1.00 0.00 O HETATM 18 C16 UNL 1 -5.326 1.377 -1.008 1.00 0.00 C HETATM 19 C17 UNL 1 -6.298 1.969 0.037 1.00 0.00 C HETATM 20 O3 UNL 1 -5.715 2.881 0.863 1.00 0.00 O HETATM 21 C18 UNL 1 -5.196 4.010 0.287 1.00 0.00 C HETATM 22 O4 UNL 1 -3.825 4.029 0.544 1.00 0.00 O HETATM 23 C19 UNL 1 -3.336 5.255 0.917 1.00 0.00 C HETATM 24 C20 UNL 1 -3.795 6.287 -0.106 1.00 0.00 C HETATM 25 O5 UNL 1 -3.087 7.484 0.070 1.00 0.00 O HETATM 26 C21 UNL 1 -5.273 6.452 0.056 1.00 0.00 C HETATM 27 O6 UNL 1 -5.604 7.632 0.735 1.00 0.00 O HETATM 28 C22 UNL 1 -5.798 5.281 0.857 1.00 0.00 C HETATM 29 O7 UNL 1 -7.189 5.295 0.695 1.00 0.00 O HETATM 30 C23 UNL 1 -6.170 0.513 -1.882 1.00 0.00 C HETATM 31 O8 UNL 1 -6.816 1.304 -2.828 1.00 0.00 O HETATM 32 C24 UNL 1 -5.486 -0.675 -2.503 1.00 0.00 C HETATM 33 O9 UNL 1 -6.448 -1.639 -2.767 1.00 0.00 O HETATM 34 C25 UNL 1 -4.625 -1.240 -1.340 1.00 0.00 C HETATM 35 O10 UNL 1 -4.214 -2.523 -1.551 1.00 0.00 O HETATM 36 C26 UNL 1 -4.877 -3.439 -0.730 1.00 0.00 C HETATM 37 O11 UNL 1 -3.989 -4.088 0.100 1.00 0.00 O HETATM 38 C27 UNL 1 -4.648 -4.906 1.023 1.00 0.00 C HETATM 39 C28 UNL 1 -3.709 -5.505 2.037 1.00 0.00 C HETATM 40 O12 UNL 1 -4.373 -6.314 2.949 1.00 0.00 O HETATM 41 C29 UNL 1 -5.447 -5.975 0.300 1.00 0.00 C HETATM 42 O13 UNL 1 -6.765 -5.949 0.688 1.00 0.00 O HETATM 43 C30 UNL 1 -5.273 -5.805 -1.206 1.00 0.00 C HETATM 44 O14 UNL 1 -3.946 -6.052 -1.535 1.00 0.00 O HETATM 45 C31 UNL 1 -5.683 -4.380 -1.561 1.00 0.00 C HETATM 46 O15 UNL 1 -7.055 -4.258 -1.287 1.00 0.00 O HETATM 47 C32 UNL 1 -0.526 -1.530 -0.790 1.00 0.00 C HETATM 48 C33 UNL 1 -1.029 -2.787 -0.142 1.00 0.00 C HETATM 49 C34 UNL 1 -0.612 -1.818 -2.312 1.00 0.00 C HETATM 50 C35 UNL 1 0.951 -1.300 -0.578 1.00 0.00 C HETATM 51 C36 UNL 1 1.795 -2.494 -0.897 1.00 0.00 C HETATM 52 C37 UNL 1 3.188 -1.918 -1.155 1.00 0.00 C HETATM 53 C38 UNL 1 3.736 -1.285 0.113 1.00 0.00 C HETATM 54 C39 UNL 1 4.043 -2.414 1.058 1.00 0.00 C HETATM 55 C40 UNL 1 5.039 -0.586 -0.198 1.00 0.00 C HETATM 56 C41 UNL 1 5.066 -0.263 -1.686 1.00 0.00 C HETATM 57 C42 UNL 1 6.223 -1.538 0.012 1.00 0.00 C HETATM 58 C43 UNL 1 7.519 -0.863 -0.364 1.00 0.00 C HETATM 59 C44 UNL 1 7.755 0.447 0.289 1.00 0.00 C HETATM 60 C45 UNL 1 8.928 1.133 -0.396 1.00 0.00 C HETATM 61 C46 UNL 1 9.218 2.216 0.653 1.00 0.00 C HETATM 62 O16 UNL 1 9.169 1.413 1.844 1.00 0.00 O HETATM 63 C47 UNL 1 8.279 0.358 1.676 1.00 0.00 C HETATM 64 O17 UNL 1 7.945 -0.526 2.500 1.00 0.00 O HETATM 65 H1 UNL 1 8.672 4.626 -0.688 1.00 0.00 H HETATM 66 H2 UNL 1 6.907 4.544 -0.372 1.00 0.00 H HETATM 67 H3 UNL 1 7.692 3.335 -1.418 1.00 0.00 H HETATM 68 H4 UNL 1 9.459 4.614 1.602 1.00 0.00 H HETATM 69 H5 UNL 1 7.752 5.080 1.659 1.00 0.00 H HETATM 70 H6 UNL 1 8.320 3.816 2.829 1.00 0.00 H HETATM 71 H7 UNL 1 7.144 2.093 2.278 1.00 0.00 H HETATM 72 H8 UNL 1 5.996 3.195 1.339 1.00 0.00 H HETATM 73 H9 UNL 1 6.450 1.883 -0.705 1.00 0.00 H HETATM 74 H10 UNL 1 4.753 1.854 2.224 1.00 0.00 H HETATM 75 H11 UNL 1 2.571 0.896 2.451 1.00 0.00 H HETATM 76 H12 UNL 1 3.534 -0.557 2.683 1.00 0.00 H HETATM 77 H13 UNL 1 2.875 0.609 -0.079 1.00 0.00 H HETATM 78 H14 UNL 1 0.957 -2.366 1.993 1.00 0.00 H HETATM 79 H15 UNL 1 -0.136 -1.020 2.273 1.00 0.00 H HETATM 80 H16 UNL 1 1.538 -0.907 2.810 1.00 0.00 H HETATM 81 H17 UNL 1 0.989 1.243 -0.266 1.00 0.00 H HETATM 82 H18 UNL 1 0.828 1.347 1.508 1.00 0.00 H HETATM 83 H19 UNL 1 -1.246 1.639 0.246 1.00 0.00 H HETATM 84 H20 UNL 1 -1.329 0.422 1.501 1.00 0.00 H HETATM 85 H21 UNL 1 -1.492 0.269 -1.497 1.00 0.00 H HETATM 86 H22 UNL 1 -3.169 0.303 -1.906 1.00 0.00 H HETATM 87 H23 UNL 1 -4.984 2.240 -1.619 1.00 0.00 H HETATM 88 H24 UNL 1 -7.205 2.360 -0.481 1.00 0.00 H HETATM 89 H25 UNL 1 -6.668 1.130 0.676 1.00 0.00 H HETATM 90 H26 UNL 1 -5.314 4.062 -0.804 1.00 0.00 H HETATM 91 H27 UNL 1 -3.558 5.545 1.948 1.00 0.00 H HETATM 92 H28 UNL 1 -2.220 5.191 0.828 1.00 0.00 H HETATM 93 H29 UNL 1 -3.579 5.844 -1.102 1.00 0.00 H HETATM 94 H30 UNL 1 -3.747 8.205 -0.092 1.00 0.00 H HETATM 95 H31 UNL 1 -5.823 6.489 -0.917 1.00 0.00 H HETATM 96 H32 UNL 1 -6.303 7.432 1.423 1.00 0.00 H HETATM 97 H33 UNL 1 -5.607 5.388 1.946 1.00 0.00 H HETATM 98 H34 UNL 1 -7.449 4.839 -0.161 1.00 0.00 H HETATM 99 H35 UNL 1 -6.997 0.084 -1.249 1.00 0.00 H HETATM 100 H36 UNL 1 -6.580 2.262 -2.731 1.00 0.00 H HETATM 101 H37 UNL 1 -4.848 -0.423 -3.349 1.00 0.00 H HETATM 102 H38 UNL 1 -7.302 -1.269 -3.084 1.00 0.00 H HETATM 103 H39 UNL 1 -5.395 -1.232 -0.486 1.00 0.00 H HETATM 104 H40 UNL 1 -5.599 -2.831 -0.125 1.00 0.00 H HETATM 105 H41 UNL 1 -5.371 -4.265 1.564 1.00 0.00 H HETATM 106 H42 UNL 1 -2.983 -6.186 1.507 1.00 0.00 H HETATM 107 H43 UNL 1 -3.161 -4.740 2.611 1.00 0.00 H HETATM 108 H44 UNL 1 -4.778 -5.774 3.695 1.00 0.00 H HETATM 109 H45 UNL 1 -5.002 -6.953 0.566 1.00 0.00 H HETATM 110 H46 UNL 1 -7.389 -6.300 0.009 1.00 0.00 H HETATM 111 H47 UNL 1 -5.915 -6.547 -1.698 1.00 0.00 H HETATM 112 H48 UNL 1 -3.507 -5.253 -1.889 1.00 0.00 H HETATM 113 H49 UNL 1 -5.520 -4.208 -2.631 1.00 0.00 H HETATM 114 H50 UNL 1 -7.616 -4.479 -2.065 1.00 0.00 H HETATM 115 H51 UNL 1 -0.216 -3.445 0.225 1.00 0.00 H HETATM 116 H52 UNL 1 -1.788 -2.551 0.629 1.00 0.00 H HETATM 117 H53 UNL 1 -1.571 -3.449 -0.882 1.00 0.00 H HETATM 118 H54 UNL 1 -1.605 -1.502 -2.690 1.00 0.00 H HETATM 119 H55 UNL 1 -0.487 -2.902 -2.508 1.00 0.00 H HETATM 120 H56 UNL 1 0.171 -1.274 -2.863 1.00 0.00 H HETATM 121 H57 UNL 1 1.218 -0.550 -1.392 1.00 0.00 H HETATM 122 H58 UNL 1 1.795 -3.294 -0.172 1.00 0.00 H HETATM 123 H59 UNL 1 1.460 -2.879 -1.900 1.00 0.00 H HETATM 124 H60 UNL 1 3.025 -1.095 -1.880 1.00 0.00 H HETATM 125 H61 UNL 1 3.863 -2.711 -1.539 1.00 0.00 H HETATM 126 H62 UNL 1 3.158 -3.000 1.373 1.00 0.00 H HETATM 127 H63 UNL 1 4.563 -2.135 1.978 1.00 0.00 H HETATM 128 H64 UNL 1 4.671 -3.147 0.502 1.00 0.00 H HETATM 129 H65 UNL 1 4.311 0.460 -1.996 1.00 0.00 H HETATM 130 H66 UNL 1 6.046 0.204 -1.948 1.00 0.00 H HETATM 131 H67 UNL 1 5.063 -1.229 -2.225 1.00 0.00 H HETATM 132 H68 UNL 1 6.139 -2.415 -0.666 1.00 0.00 H HETATM 133 H69 UNL 1 6.341 -1.829 1.077 1.00 0.00 H HETATM 134 H70 UNL 1 7.704 -0.867 -1.463 1.00 0.00 H HETATM 135 H71 UNL 1 8.323 -1.558 0.034 1.00 0.00 H HETATM 136 H72 UNL 1 9.807 0.472 -0.384 1.00 0.00 H HETATM 137 H73 UNL 1 8.681 1.557 -1.365 1.00 0.00 H HETATM 138 H74 UNL 1 10.190 2.684 0.514 1.00 0.00 H CONECT 1 2 65 66 67 CONECT 2 3 4 61 CONECT 3 68 69 70 CONECT 4 5 71 72 CONECT 5 6 59 73 CONECT 6 7 7 55 CONECT 7 8 74 CONECT 8 9 75 76 CONECT 9 10 53 77 CONECT 10 11 12 50 CONECT 11 78 79 80 CONECT 12 13 81 82 CONECT 13 14 83 84 CONECT 14 15 47 85 CONECT 15 16 CONECT 16 17 34 86 CONECT 17 18 CONECT 18 19 30 87 CONECT 19 20 88 89 CONECT 20 21 CONECT 21 22 28 90 CONECT 22 23 CONECT 23 24 91 92 CONECT 24 25 26 93 CONECT 25 94 CONECT 26 27 28 95 CONECT 27 96 CONECT 28 29 97 CONECT 29 98 CONECT 30 31 32 99 CONECT 31 100 CONECT 32 33 34 101 CONECT 33 102 CONECT 34 35 103 CONECT 35 36 CONECT 36 37 45 104 CONECT 37 38 CONECT 38 39 41 105 CONECT 39 40 106 107 CONECT 40 108 CONECT 41 42 43 109 CONECT 42 110 CONECT 43 44 45 111 CONECT 44 112 CONECT 45 46 113 CONECT 46 114 CONECT 47 48 49 50 CONECT 48 115 116 117 CONECT 49 118 119 120 CONECT 50 51 121 CONECT 51 52 122 123 CONECT 52 53 124 125 CONECT 53 54 55 CONECT 54 126 127 128 CONECT 55 56 57 CONECT 56 129 130 131 CONECT 57 58 132 133 CONECT 58 59 134 135 CONECT 59 60 63 CONECT 60 61 136 137 CONECT 61 62 138 CONECT 62 63 CONECT 63 64 64 END