COMPND HMDB0112706 HETATM 1 C1 UNL 1 4.482 2.671 5.106 1.00 0.00 C HETATM 2 C2 UNL 1 5.750 1.860 4.741 1.00 0.00 C HETATM 3 C3 UNL 1 5.719 0.624 5.506 1.00 0.00 C HETATM 4 C4 UNL 1 5.715 -0.613 5.114 1.00 0.00 C HETATM 5 C5 UNL 1 5.748 -1.122 3.757 1.00 0.00 C HETATM 6 C6 UNL 1 5.892 -0.266 2.614 1.00 0.00 C HETATM 7 C7 UNL 1 4.987 -0.089 1.682 1.00 0.00 C HETATM 8 C8 UNL 1 3.640 -0.773 1.704 1.00 0.00 C HETATM 9 C9 UNL 1 2.611 0.288 1.643 1.00 0.00 C HETATM 10 C10 UNL 1 1.717 0.283 0.675 1.00 0.00 C HETATM 11 C11 UNL 1 1.665 -0.749 -0.390 1.00 0.00 C HETATM 12 C12 UNL 1 1.833 -0.167 -1.740 1.00 0.00 C HETATM 13 C13 UNL 1 0.955 -0.310 -2.715 1.00 0.00 C HETATM 14 C14 UNL 1 -0.304 -1.070 -2.574 1.00 0.00 C HETATM 15 C15 UNL 1 -1.429 -0.166 -2.916 1.00 0.00 C HETATM 16 C16 UNL 1 -2.270 -0.499 -3.859 1.00 0.00 C HETATM 17 C17 UNL 1 -2.200 -1.717 -4.624 1.00 0.00 C HETATM 18 C18 UNL 1 -2.068 -1.442 -6.110 1.00 0.00 C HETATM 19 C19 UNL 1 -1.964 -2.757 -6.880 1.00 0.00 C HETATM 20 C20 UNL 1 -0.753 -3.495 -6.502 1.00 0.00 C HETATM 21 O1 UNL 1 0.096 -2.914 -5.770 1.00 0.00 O HETATM 22 O2 UNL 1 -0.437 -4.800 -6.873 1.00 0.00 O HETATM 23 C21 UNL 1 0.738 -5.385 -6.437 1.00 0.00 C HETATM 24 C22 UNL 1 0.869 -5.631 -4.959 1.00 0.00 C HETATM 25 C23 UNL 1 2.315 -5.800 -4.584 1.00 0.00 C HETATM 26 O3 UNL 1 2.975 -4.731 -5.227 1.00 0.00 O HETATM 27 P1 UNL 1 4.612 -4.686 -4.919 1.00 0.00 P HETATM 28 O4 UNL 1 5.292 -5.751 -5.744 1.00 0.00 O HETATM 29 O5 UNL 1 4.958 -4.880 -3.272 1.00 0.00 O HETATM 30 O6 UNL 1 5.182 -3.155 -5.385 1.00 0.00 O HETATM 31 C24 UNL 1 5.719 -2.523 -4.302 1.00 0.00 C HETATM 32 C25 UNL 1 6.231 -1.120 -4.596 1.00 0.00 C HETATM 33 N1 UNL 1 6.773 -0.634 -3.314 1.00 0.00 N HETATM 34 C26 UNL 1 5.143 -0.206 -4.952 1.00 0.00 C HETATM 35 O7 UNL 1 4.475 -0.353 -6.006 1.00 0.00 O HETATM 36 O8 UNL 1 4.766 0.894 -4.158 1.00 0.00 O HETATM 37 O9 UNL 1 0.025 -6.563 -4.401 1.00 0.00 O HETATM 38 C27 UNL 1 -1.006 -6.255 -3.534 1.00 0.00 C HETATM 39 O10 UNL 1 -1.128 -5.026 -3.303 1.00 0.00 O HETATM 40 C28 UNL 1 -1.856 -7.302 -2.962 1.00 0.00 C HETATM 41 C29 UNL 1 -3.057 -6.711 -2.237 1.00 0.00 C HETATM 42 C30 UNL 1 -2.722 -5.784 -1.132 1.00 0.00 C HETATM 43 C31 UNL 1 -1.974 -6.353 0.036 1.00 0.00 C HETATM 44 C32 UNL 1 -1.617 -5.180 0.922 1.00 0.00 C HETATM 45 C33 UNL 1 -2.796 -4.366 1.370 1.00 0.00 C HETATM 46 C34 UNL 1 -2.338 -3.175 2.199 1.00 0.00 C HETATM 47 C35 UNL 1 -3.495 -2.311 2.604 1.00 0.00 C HETATM 48 C36 UNL 1 -2.976 -1.096 3.355 1.00 0.00 C HETATM 49 C37 UNL 1 -4.160 -0.242 3.672 1.00 0.00 C HETATM 50 C38 UNL 1 -3.777 1.075 4.372 1.00 0.00 C HETATM 51 C39 UNL 1 -2.828 1.843 3.490 1.00 0.00 C HETATM 52 C40 UNL 1 -2.443 3.204 4.040 1.00 0.00 C HETATM 53 C41 UNL 1 -1.499 3.885 3.155 1.00 0.00 C HETATM 54 C42 UNL 1 -1.739 5.004 2.554 1.00 0.00 C HETATM 55 C43 UNL 1 -2.981 5.748 2.670 1.00 0.00 C HETATM 56 C44 UNL 1 -2.774 7.177 3.200 1.00 0.00 C HETATM 57 C45 UNL 1 -1.854 7.932 2.266 1.00 0.00 C HETATM 58 C46 UNL 1 -1.618 9.356 2.629 1.00 0.00 C HETATM 59 C47 UNL 1 -2.896 10.181 2.633 1.00 0.00 C HETATM 60 C48 UNL 1 -3.532 10.143 1.258 1.00 0.00 C HETATM 61 C49 UNL 1 -4.784 10.958 1.234 1.00 0.00 C HETATM 62 C50 UNL 1 -5.438 10.919 -0.156 1.00 0.00 C HETATM 63 H1 UNL 1 3.607 2.200 4.653 1.00 0.00 H HETATM 64 H2 UNL 1 4.367 2.680 6.216 1.00 0.00 H HETATM 65 H3 UNL 1 4.589 3.721 4.779 1.00 0.00 H HETATM 66 H4 UNL 1 5.903 1.847 3.686 1.00 0.00 H HETATM 67 H5 UNL 1 6.580 2.501 5.179 1.00 0.00 H HETATM 68 H6 UNL 1 5.695 0.794 6.629 1.00 0.00 H HETATM 69 H7 UNL 1 5.685 -1.376 5.930 1.00 0.00 H HETATM 70 H8 UNL 1 4.966 -1.943 3.622 1.00 0.00 H HETATM 71 H9 UNL 1 6.710 -1.815 3.774 1.00 0.00 H HETATM 72 H10 UNL 1 6.846 0.281 2.442 1.00 0.00 H HETATM 73 H11 UNL 1 5.189 0.567 0.849 1.00 0.00 H HETATM 74 H12 UNL 1 3.623 -1.395 0.812 1.00 0.00 H HETATM 75 H13 UNL 1 3.504 -1.419 2.582 1.00 0.00 H HETATM 76 H14 UNL 1 2.567 1.081 2.383 1.00 0.00 H HETATM 77 H15 UNL 1 0.975 1.074 0.643 1.00 0.00 H HETATM 78 H16 UNL 1 0.592 -1.115 -0.321 1.00 0.00 H HETATM 79 H17 UNL 1 2.314 -1.623 -0.253 1.00 0.00 H HETATM 80 H18 UNL 1 2.738 0.427 -1.962 1.00 0.00 H HETATM 81 H19 UNL 1 1.171 0.151 -3.667 1.00 0.00 H HETATM 82 H20 UNL 1 -0.176 -1.923 -3.286 1.00 0.00 H HETATM 83 H21 UNL 1 -0.514 -1.494 -1.592 1.00 0.00 H HETATM 84 H22 UNL 1 -1.523 0.768 -2.357 1.00 0.00 H HETATM 85 H23 UNL 1 -3.097 0.196 -4.097 1.00 0.00 H HETATM 86 H24 UNL 1 -1.608 -2.551 -4.284 1.00 0.00 H HETATM 87 H25 UNL 1 -3.281 -2.157 -4.564 1.00 0.00 H HETATM 88 H26 UNL 1 -1.174 -0.875 -6.332 1.00 0.00 H HETATM 89 H27 UNL 1 -2.948 -0.910 -6.518 1.00 0.00 H HETATM 90 H28 UNL 1 -1.935 -2.505 -7.950 1.00 0.00 H HETATM 91 H29 UNL 1 -2.828 -3.425 -6.671 1.00 0.00 H HETATM 92 H30 UNL 1 1.675 -4.893 -6.773 1.00 0.00 H HETATM 93 H31 UNL 1 0.782 -6.413 -6.907 1.00 0.00 H HETATM 94 H32 UNL 1 0.574 -4.633 -4.471 1.00 0.00 H HETATM 95 H33 UNL 1 2.523 -5.875 -3.522 1.00 0.00 H HETATM 96 H34 UNL 1 2.743 -6.717 -5.089 1.00 0.00 H HETATM 97 H35 UNL 1 5.968 -4.888 -3.183 1.00 0.00 H HETATM 98 H36 UNL 1 6.599 -3.111 -3.953 1.00 0.00 H HETATM 99 H37 UNL 1 5.012 -2.434 -3.441 1.00 0.00 H HETATM 100 H38 UNL 1 6.999 -1.109 -5.381 1.00 0.00 H HETATM 101 H39 UNL 1 6.054 -0.080 -2.788 1.00 0.00 H HETATM 102 H40 UNL 1 7.611 -0.010 -3.518 1.00 0.00 H HETATM 103 H41 UNL 1 4.261 1.686 -4.535 1.00 0.00 H HETATM 104 H42 UNL 1 -1.291 -8.002 -2.300 1.00 0.00 H HETATM 105 H43 UNL 1 -2.261 -7.925 -3.782 1.00 0.00 H HETATM 106 H44 UNL 1 -3.577 -7.593 -1.794 1.00 0.00 H HETATM 107 H45 UNL 1 -3.740 -6.262 -2.968 1.00 0.00 H HETATM 108 H46 UNL 1 -2.278 -4.827 -1.377 1.00 0.00 H HETATM 109 H47 UNL 1 -3.744 -5.491 -0.680 1.00 0.00 H HETATM 110 H48 UNL 1 -1.048 -6.825 -0.318 1.00 0.00 H HETATM 111 H49 UNL 1 -2.625 -7.045 0.632 1.00 0.00 H HETATM 112 H50 UNL 1 -0.961 -5.481 1.765 1.00 0.00 H HETATM 113 H51 UNL 1 -0.975 -4.464 0.321 1.00 0.00 H HETATM 114 H52 UNL 1 -3.288 -3.963 0.438 1.00 0.00 H HETATM 115 H53 UNL 1 -3.504 -5.011 1.886 1.00 0.00 H HETATM 116 H54 UNL 1 -1.556 -2.599 1.684 1.00 0.00 H HETATM 117 H55 UNL 1 -1.893 -3.615 3.134 1.00 0.00 H HETATM 118 H56 UNL 1 -4.154 -2.856 3.294 1.00 0.00 H HETATM 119 H57 UNL 1 -4.004 -1.950 1.687 1.00 0.00 H HETATM 120 H58 UNL 1 -2.446 -1.412 4.287 1.00 0.00 H HETATM 121 H59 UNL 1 -2.289 -0.563 2.694 1.00 0.00 H HETATM 122 H60 UNL 1 -4.884 -0.720 4.339 1.00 0.00 H HETATM 123 H61 UNL 1 -4.657 0.036 2.707 1.00 0.00 H HETATM 124 H62 UNL 1 -3.338 0.868 5.368 1.00 0.00 H HETATM 125 H63 UNL 1 -4.712 1.671 4.430 1.00 0.00 H HETATM 126 H64 UNL 1 -3.291 1.939 2.491 1.00 0.00 H HETATM 127 H65 UNL 1 -1.850 1.295 3.358 1.00 0.00 H HETATM 128 H66 UNL 1 -1.855 2.968 4.981 1.00 0.00 H HETATM 129 H67 UNL 1 -3.311 3.751 4.378 1.00 0.00 H HETATM 130 H68 UNL 1 -0.521 3.378 3.011 1.00 0.00 H HETATM 131 H69 UNL 1 -0.941 5.420 1.908 1.00 0.00 H HETATM 132 H70 UNL 1 -3.773 5.326 3.285 1.00 0.00 H HETATM 133 H71 UNL 1 -3.357 5.911 1.615 1.00 0.00 H HETATM 134 H72 UNL 1 -2.309 7.135 4.210 1.00 0.00 H HETATM 135 H73 UNL 1 -3.716 7.737 3.289 1.00 0.00 H HETATM 136 H74 UNL 1 -2.171 7.800 1.233 1.00 0.00 H HETATM 137 H75 UNL 1 -0.857 7.397 2.367 1.00 0.00 H HETATM 138 H76 UNL 1 -0.933 9.784 1.848 1.00 0.00 H HETATM 139 H77 UNL 1 -1.110 9.483 3.598 1.00 0.00 H HETATM 140 H78 UNL 1 -2.591 11.242 2.792 1.00 0.00 H HETATM 141 H79 UNL 1 -3.535 9.866 3.448 1.00 0.00 H HETATM 142 H80 UNL 1 -3.821 9.082 1.056 1.00 0.00 H HETATM 143 H81 UNL 1 -2.799 10.520 0.544 1.00 0.00 H HETATM 144 H82 UNL 1 -4.652 12.025 1.473 1.00 0.00 H HETATM 145 H83 UNL 1 -5.499 10.512 1.973 1.00 0.00 H HETATM 146 H84 UNL 1 -6.419 10.403 -0.081 1.00 0.00 H HETATM 147 H85 UNL 1 -4.806 10.226 -0.789 1.00 0.00 H HETATM 148 H86 UNL 1 -5.557 11.910 -0.596 1.00 0.00 H CONECT 1 2 63 64 65 CONECT 2 3 66 67 CONECT 3 4 4 68 CONECT 4 5 69 CONECT 5 6 70 71 CONECT 6 7 7 72 CONECT 7 8 73 CONECT 8 9 74 75 CONECT 9 10 10 76 CONECT 10 11 77 CONECT 11 12 78 79 CONECT 12 13 13 80 CONECT 13 14 81 CONECT 14 15 82 83 CONECT 15 16 16 84 CONECT 16 17 85 CONECT 17 18 86 87 CONECT 18 19 88 89 CONECT 19 20 90 91 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 92 93 CONECT 24 25 37 94 CONECT 25 26 95 96 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 29 97 CONECT 30 31 CONECT 31 32 98 99 CONECT 32 33 34 100 CONECT 33 101 102 CONECT 34 35 35 36 CONECT 36 103 CONECT 37 38 CONECT 38 39 39 40 CONECT 40 41 104 105 CONECT 41 42 106 107 CONECT 42 43 108 109 CONECT 43 44 110 111 CONECT 44 45 112 113 CONECT 45 46 114 115 CONECT 46 47 116 117 CONECT 47 48 118 119 CONECT 48 49 120 121 CONECT 49 50 122 123 CONECT 50 51 124 125 CONECT 51 52 126 127 CONECT 52 53 128 129 CONECT 53 54 54 130 CONECT 54 55 131 CONECT 55 56 132 133 CONECT 56 57 134 135 CONECT 57 58 136 137 CONECT 58 59 138 139 CONECT 59 60 140 141 CONECT 60 61 142 143 CONECT 61 62 144 145 CONECT 62 146 147 148 END