COMPND HMDB0061493 HETATM 1 C1 UNL 1 -16.065 4.894 1.622 1.00 0.00 C HETATM 2 C2 UNL 1 -15.712 4.378 0.252 1.00 0.00 C HETATM 3 C3 UNL 1 -14.347 3.680 0.251 1.00 0.00 C HETATM 4 C4 UNL 1 -14.439 2.539 1.219 1.00 0.00 C HETATM 5 C5 UNL 1 -13.191 1.734 1.356 1.00 0.00 C HETATM 6 C6 UNL 1 -12.735 1.097 0.097 1.00 0.00 C HETATM 7 O1 UNL 1 -11.715 1.422 -0.668 1.00 0.00 O HETATM 8 C7 UNL 1 -11.618 0.638 -1.690 1.00 0.00 C HETATM 9 C8 UNL 1 -10.633 0.636 -2.790 1.00 0.00 C HETATM 10 C9 UNL 1 -9.524 1.628 -2.636 1.00 0.00 C HETATM 11 C10 UNL 1 -8.711 1.422 -1.372 1.00 0.00 C HETATM 12 C11 UNL 1 -7.618 2.445 -1.388 1.00 0.00 C HETATM 13 C12 UNL 1 -6.698 2.436 -0.224 1.00 0.00 C HETATM 14 C13 UNL 1 -5.974 1.161 0.031 1.00 0.00 C HETATM 15 C14 UNL 1 -5.149 0.755 -1.137 1.00 0.00 C HETATM 16 C15 UNL 1 -4.415 -0.565 -0.899 1.00 0.00 C HETATM 17 C16 UNL 1 -3.465 -0.500 0.231 1.00 0.00 C HETATM 18 C17 UNL 1 -2.782 -1.748 0.607 1.00 0.00 C HETATM 19 C18 UNL 1 -1.878 -2.500 -0.254 1.00 0.00 C HETATM 20 C19 UNL 1 -2.333 -3.037 -1.551 1.00 0.00 C HETATM 21 C20 UNL 1 -1.235 -3.914 -2.115 1.00 0.00 C HETATM 22 O2 UNL 1 -1.367 -4.422 -3.265 1.00 0.00 O HETATM 23 O3 UNL 1 -0.071 -4.203 -1.421 1.00 0.00 O HETATM 24 C21 UNL 1 0.899 -5.073 -2.019 1.00 0.00 C HETATM 25 C22 UNL 1 2.078 -5.336 -1.152 1.00 0.00 C HETATM 26 C23 UNL 1 1.585 -5.746 0.260 1.00 0.00 C HETATM 27 O4 UNL 1 2.656 -6.072 1.086 1.00 0.00 O HETATM 28 P1 UNL 1 2.126 -6.499 2.634 1.00 0.00 P HETATM 29 O5 UNL 1 1.497 -7.866 2.515 1.00 0.00 O HETATM 30 O6 UNL 1 3.470 -6.631 3.646 1.00 0.00 O HETATM 31 O7 UNL 1 1.079 -5.353 3.270 1.00 0.00 O HETATM 32 C24 UNL 1 1.648 -4.529 4.220 1.00 0.00 C HETATM 33 C25 UNL 1 0.549 -3.551 4.654 1.00 0.00 C HETATM 34 N1 UNL 1 0.093 -2.783 3.511 1.00 0.00 N HETATM 35 O8 UNL 1 2.914 -4.218 -0.887 1.00 0.00 O HETATM 36 C26 UNL 1 4.280 -4.337 -1.096 1.00 0.00 C HETATM 37 O9 UNL 1 4.670 -5.490 -1.529 1.00 0.00 O HETATM 38 C27 UNL 1 5.284 -3.285 -0.864 1.00 0.00 C HETATM 39 C28 UNL 1 4.670 -1.925 -0.865 1.00 0.00 C HETATM 40 C29 UNL 1 5.767 -0.848 -0.650 1.00 0.00 C HETATM 41 C30 UNL 1 6.395 -1.059 0.668 1.00 0.00 C HETATM 42 C31 UNL 1 7.457 -0.179 1.161 1.00 0.00 C HETATM 43 C32 UNL 1 8.762 -0.061 0.513 1.00 0.00 C HETATM 44 C33 UNL 1 8.921 0.506 -0.837 1.00 0.00 C HETATM 45 C34 UNL 1 10.354 0.486 -1.348 1.00 0.00 C HETATM 46 C35 UNL 1 11.324 1.201 -0.506 1.00 0.00 C HETATM 47 O10 UNL 1 11.731 2.467 -0.673 1.00 0.00 O HETATM 48 C36 UNL 1 12.592 2.821 0.228 1.00 0.00 C HETATM 49 C37 UNL 1 13.259 4.163 0.348 1.00 0.00 C HETATM 50 C38 UNL 1 14.689 3.982 -0.166 1.00 0.00 C HETATM 51 C39 UNL 1 15.435 5.269 -0.071 1.00 0.00 C HETATM 52 C40 UNL 1 14.826 6.394 -0.868 1.00 0.00 C HETATM 53 C41 UNL 1 15.708 7.626 -0.656 1.00 0.00 C HETATM 54 C42 UNL 1 12.795 1.751 1.063 1.00 0.00 C HETATM 55 C43 UNL 1 13.689 1.670 2.241 1.00 0.00 C HETATM 56 C44 UNL 1 11.989 0.717 0.596 1.00 0.00 C HETATM 57 C45 UNL 1 11.939 -0.645 1.197 1.00 0.00 C HETATM 58 C46 UNL 1 -12.654 -0.309 -1.635 1.00 0.00 C HETATM 59 C47 UNL 1 -12.911 -1.389 -2.611 1.00 0.00 C HETATM 60 C48 UNL 1 -13.351 -0.005 -0.499 1.00 0.00 C HETATM 61 C49 UNL 1 -14.534 -0.697 0.017 1.00 0.00 C HETATM 62 H1 UNL 1 -16.934 4.341 2.057 1.00 0.00 H HETATM 63 H2 UNL 1 -15.200 4.922 2.288 1.00 0.00 H HETATM 64 H3 UNL 1 -16.432 5.944 1.499 1.00 0.00 H HETATM 65 H4 UNL 1 -16.473 3.618 -0.046 1.00 0.00 H HETATM 66 H5 UNL 1 -15.735 5.176 -0.521 1.00 0.00 H HETATM 67 H6 UNL 1 -14.165 3.314 -0.790 1.00 0.00 H HETATM 68 H7 UNL 1 -13.578 4.430 0.530 1.00 0.00 H HETATM 69 H8 UNL 1 -14.660 2.963 2.234 1.00 0.00 H HETATM 70 H9 UNL 1 -15.315 1.922 0.922 1.00 0.00 H HETATM 71 H10 UNL 1 -12.394 2.447 1.714 1.00 0.00 H HETATM 72 H11 UNL 1 -13.292 0.991 2.161 1.00 0.00 H HETATM 73 H12 UNL 1 -10.165 -0.371 -2.831 1.00 0.00 H HETATM 74 H13 UNL 1 -11.165 0.803 -3.771 1.00 0.00 H HETATM 75 H14 UNL 1 -8.880 1.587 -3.543 1.00 0.00 H HETATM 76 H15 UNL 1 -9.990 2.648 -2.668 1.00 0.00 H HETATM 77 H16 UNL 1 -9.387 1.583 -0.516 1.00 0.00 H HETATM 78 H17 UNL 1 -8.347 0.383 -1.385 1.00 0.00 H HETATM 79 H18 UNL 1 -7.089 2.437 -2.371 1.00 0.00 H HETATM 80 H19 UNL 1 -8.139 3.451 -1.370 1.00 0.00 H HETATM 81 H20 UNL 1 -5.956 3.261 -0.388 1.00 0.00 H HETATM 82 H21 UNL 1 -7.246 2.694 0.718 1.00 0.00 H HETATM 83 H22 UNL 1 -5.259 1.391 0.878 1.00 0.00 H HETATM 84 H23 UNL 1 -6.675 0.379 0.393 1.00 0.00 H HETATM 85 H24 UNL 1 -5.831 0.568 -1.997 1.00 0.00 H HETATM 86 H25 UNL 1 -4.471 1.561 -1.414 1.00 0.00 H HETATM 87 H26 UNL 1 -3.878 -0.733 -1.845 1.00 0.00 H HETATM 88 H27 UNL 1 -5.115 -1.390 -0.750 1.00 0.00 H HETATM 89 H28 UNL 1 -3.968 -0.127 1.185 1.00 0.00 H HETATM 90 H29 UNL 1 -2.691 0.329 0.067 1.00 0.00 H HETATM 91 H30 UNL 1 -3.582 -2.473 0.999 1.00 0.00 H HETATM 92 H31 UNL 1 -2.194 -1.593 1.599 1.00 0.00 H HETATM 93 H32 UNL 1 -1.532 -3.408 0.354 1.00 0.00 H HETATM 94 H33 UNL 1 -0.889 -1.975 -0.433 1.00 0.00 H HETATM 95 H34 UNL 1 -2.360 -2.191 -2.287 1.00 0.00 H HETATM 96 H35 UNL 1 -3.232 -3.650 -1.531 1.00 0.00 H HETATM 97 H36 UNL 1 1.263 -4.650 -2.979 1.00 0.00 H HETATM 98 H37 UNL 1 0.400 -6.030 -2.259 1.00 0.00 H HETATM 99 H38 UNL 1 2.706 -6.155 -1.539 1.00 0.00 H HETATM 100 H39 UNL 1 0.928 -4.970 0.644 1.00 0.00 H HETATM 101 H40 UNL 1 0.999 -6.674 0.112 1.00 0.00 H HETATM 102 H41 UNL 1 3.999 -5.781 3.604 1.00 0.00 H HETATM 103 H42 UNL 1 2.070 -5.059 5.088 1.00 0.00 H HETATM 104 H43 UNL 1 2.485 -3.926 3.778 1.00 0.00 H HETATM 105 H44 UNL 1 0.932 -2.832 5.405 1.00 0.00 H HETATM 106 H45 UNL 1 -0.332 -4.101 5.030 1.00 0.00 H HETATM 107 H46 UNL 1 0.653 -1.904 3.483 1.00 0.00 H HETATM 108 H47 UNL 1 0.396 -3.321 2.647 1.00 0.00 H HETATM 109 H48 UNL 1 6.101 -3.386 -1.620 1.00 0.00 H HETATM 110 H49 UNL 1 5.714 -3.529 0.154 1.00 0.00 H HETATM 111 H50 UNL 1 4.196 -1.721 -1.829 1.00 0.00 H HETATM 112 H51 UNL 1 3.957 -1.826 -0.028 1.00 0.00 H HETATM 113 H52 UNL 1 6.432 -0.917 -1.531 1.00 0.00 H HETATM 114 H53 UNL 1 5.235 0.109 -0.723 1.00 0.00 H HETATM 115 H54 UNL 1 5.556 -1.083 1.447 1.00 0.00 H HETATM 116 H55 UNL 1 6.810 -2.116 0.764 1.00 0.00 H HETATM 117 H56 UNL 1 7.673 -0.463 2.253 1.00 0.00 H HETATM 118 H57 UNL 1 7.065 0.897 1.303 1.00 0.00 H HETATM 119 H58 UNL 1 9.235 -1.095 0.500 1.00 0.00 H HETATM 120 H59 UNL 1 9.410 0.543 1.252 1.00 0.00 H HETATM 121 H60 UNL 1 8.289 0.099 -1.633 1.00 0.00 H HETATM 122 H61 UNL 1 8.658 1.613 -0.802 1.00 0.00 H HETATM 123 H62 UNL 1 10.362 0.882 -2.391 1.00 0.00 H HETATM 124 H63 UNL 1 10.626 -0.600 -1.406 1.00 0.00 H HETATM 125 H64 UNL 1 13.232 4.464 1.397 1.00 0.00 H HETATM 126 H65 UNL 1 12.750 4.869 -0.321 1.00 0.00 H HETATM 127 H66 UNL 1 14.619 3.672 -1.230 1.00 0.00 H HETATM 128 H67 UNL 1 15.192 3.237 0.459 1.00 0.00 H HETATM 129 H68 UNL 1 16.460 5.109 -0.472 1.00 0.00 H HETATM 130 H69 UNL 1 15.504 5.592 0.994 1.00 0.00 H HETATM 131 H70 UNL 1 14.860 6.162 -1.948 1.00 0.00 H HETATM 132 H71 UNL 1 13.799 6.607 -0.523 1.00 0.00 H HETATM 133 H72 UNL 1 15.688 7.852 0.441 1.00 0.00 H HETATM 134 H73 UNL 1 16.740 7.402 -0.973 1.00 0.00 H HETATM 135 H74 UNL 1 15.305 8.487 -1.192 1.00 0.00 H HETATM 136 H75 UNL 1 13.191 1.035 3.006 1.00 0.00 H HETATM 137 H76 UNL 1 14.623 1.163 1.913 1.00 0.00 H HETATM 138 H77 UNL 1 13.953 2.655 2.642 1.00 0.00 H HETATM 139 H78 UNL 1 11.605 -1.374 0.422 1.00 0.00 H HETATM 140 H79 UNL 1 11.287 -0.710 2.075 1.00 0.00 H HETATM 141 H80 UNL 1 12.978 -0.917 1.526 1.00 0.00 H HETATM 142 H81 UNL 1 -12.469 -2.333 -2.188 1.00 0.00 H HETATM 143 H82 UNL 1 -12.359 -1.163 -3.548 1.00 0.00 H HETATM 144 H83 UNL 1 -13.993 -1.530 -2.787 1.00 0.00 H HETATM 145 H84 UNL 1 -15.475 -0.243 -0.369 1.00 0.00 H HETATM 146 H85 UNL 1 -14.555 -0.670 1.127 1.00 0.00 H HETATM 147 H86 UNL 1 -14.541 -1.747 -0.349 1.00 0.00 H CONECT 1 2 62 63 64 CONECT 2 3 65 66 CONECT 3 4 67 68 CONECT 4 5 69 70 CONECT 5 6 71 72 CONECT 6 7 60 60 CONECT 7 8 CONECT 8 9 58 58 CONECT 9 10 73 74 CONECT 10 11 75 76 CONECT 11 12 77 78 CONECT 12 13 79 80 CONECT 13 14 81 82 CONECT 14 15 83 84 CONECT 15 16 85 86 CONECT 16 17 87 88 CONECT 17 18 89 90 CONECT 18 19 91 92 CONECT 19 20 93 94 CONECT 20 21 95 96 CONECT 21 22 22 23 CONECT 23 24 CONECT 24 25 97 98 CONECT 25 26 35 99 CONECT 26 27 100 101 CONECT 27 28 CONECT 28 29 29 30 31 CONECT 30 102 CONECT 31 32 CONECT 32 33 103 104 CONECT 33 34 105 106 CONECT 34 107 108 CONECT 35 36 CONECT 36 37 37 38 CONECT 38 39 109 110 CONECT 39 40 111 112 CONECT 40 41 113 114 CONECT 41 42 115 116 CONECT 42 43 117 118 CONECT 43 44 119 120 CONECT 44 45 121 122 CONECT 45 46 123 124 CONECT 46 47 56 56 CONECT 47 48 CONECT 48 49 54 54 CONECT 49 50 125 126 CONECT 50 51 127 128 CONECT 51 52 129 130 CONECT 52 53 131 132 CONECT 53 133 134 135 CONECT 54 55 56 CONECT 55 136 137 138 CONECT 56 57 CONECT 57 139 140 141 CONECT 58 59 60 CONECT 59 142 143 144 CONECT 60 61 CONECT 61 145 146 147 END