COMPND HMDB0055584 HETATM 1 C1 UNL 1 1.742 -6.389 3.340 1.00 0.00 C HETATM 2 C2 UNL 1 1.949 -5.179 4.236 1.00 0.00 C HETATM 3 C3 UNL 1 3.339 -5.065 4.678 1.00 0.00 C HETATM 4 C4 UNL 1 4.095 -4.022 4.416 1.00 0.00 C HETATM 5 C5 UNL 1 3.637 -2.829 3.638 1.00 0.00 C HETATM 6 C6 UNL 1 3.705 -1.612 4.472 1.00 0.00 C HETATM 7 C7 UNL 1 4.412 -0.561 4.168 1.00 0.00 C HETATM 8 C8 UNL 1 5.223 -0.395 3.010 1.00 0.00 C HETATM 9 C9 UNL 1 6.654 -0.216 3.008 1.00 0.00 C HETATM 10 C10 UNL 1 7.498 -0.242 3.978 1.00 0.00 C HETATM 11 C11 UNL 1 7.290 -0.468 5.368 1.00 0.00 C HETATM 12 C12 UNL 1 7.869 -1.564 6.104 1.00 0.00 C HETATM 13 C13 UNL 1 8.631 -2.529 5.767 1.00 0.00 C HETATM 14 C14 UNL 1 9.180 -2.824 4.434 1.00 0.00 C HETATM 15 C15 UNL 1 8.671 -4.164 3.982 1.00 0.00 C HETATM 16 C16 UNL 1 7.995 -4.401 2.885 1.00 0.00 C HETATM 17 C17 UNL 1 7.657 -3.318 1.923 1.00 0.00 C HETATM 18 C18 UNL 1 8.119 -3.691 0.544 1.00 0.00 C HETATM 19 C19 UNL 1 7.289 -3.767 -0.495 1.00 0.00 C HETATM 20 C20 UNL 1 5.875 -3.481 -0.330 1.00 0.00 C HETATM 21 C21 UNL 1 5.035 -4.726 -0.743 1.00 0.00 C HETATM 22 C22 UNL 1 3.639 -4.417 -0.445 1.00 0.00 C HETATM 23 O1 UNL 1 3.321 -4.446 0.798 1.00 0.00 O HETATM 24 O2 UNL 1 2.651 -4.095 -1.339 1.00 0.00 O HETATM 25 C23 UNL 1 1.351 -3.782 -0.815 1.00 0.00 C HETATM 26 C24 UNL 1 0.398 -3.421 -1.898 1.00 0.00 C HETATM 27 C25 UNL 1 -0.306 -4.566 -2.546 1.00 0.00 C HETATM 28 O3 UNL 1 -1.563 -4.199 -3.090 1.00 0.00 O HETATM 29 C26 UNL 1 -2.580 -3.741 -2.297 1.00 0.00 C HETATM 30 O4 UNL 1 -2.448 -3.625 -1.064 1.00 0.00 O HETATM 31 C27 UNL 1 -3.899 -3.369 -2.936 1.00 0.00 C HETATM 32 C28 UNL 1 -4.743 -2.646 -1.902 1.00 0.00 C HETATM 33 C29 UNL 1 -6.080 -2.313 -2.459 1.00 0.00 C HETATM 34 C30 UNL 1 -6.928 -1.538 -1.444 1.00 0.00 C HETATM 35 C31 UNL 1 -7.085 -2.316 -0.182 1.00 0.00 C HETATM 36 C32 UNL 1 -7.936 -1.596 0.874 1.00 0.00 C HETATM 37 C33 UNL 1 -7.406 -0.303 1.229 1.00 0.00 C HETATM 38 C34 UNL 1 -6.982 0.125 2.388 1.00 0.00 C HETATM 39 C35 UNL 1 -6.967 -0.668 3.581 1.00 0.00 C HETATM 40 C36 UNL 1 -5.773 -0.989 4.325 1.00 0.00 C HETATM 41 C37 UNL 1 -4.553 -0.666 4.033 1.00 0.00 C HETATM 42 C38 UNL 1 -4.118 0.103 2.854 1.00 0.00 C HETATM 43 C39 UNL 1 -3.470 1.373 3.193 1.00 0.00 C HETATM 44 C40 UNL 1 -2.258 1.660 2.783 1.00 0.00 C HETATM 45 C41 UNL 1 -1.411 0.757 1.938 1.00 0.00 C HETATM 46 C42 UNL 1 -1.086 1.483 0.660 1.00 0.00 C HETATM 47 C43 UNL 1 0.144 1.708 0.316 1.00 0.00 C HETATM 48 C44 UNL 1 1.308 1.292 1.107 1.00 0.00 C HETATM 49 C45 UNL 1 2.124 0.346 0.188 1.00 0.00 C HETATM 50 O5 UNL 1 0.797 -2.425 -2.767 1.00 0.00 O HETATM 51 C46 UNL 1 0.255 -1.154 -2.859 1.00 0.00 C HETATM 52 O6 UNL 1 -0.693 -0.902 -2.088 1.00 0.00 O HETATM 53 C47 UNL 1 0.770 -0.164 -3.804 1.00 0.00 C HETATM 54 C48 UNL 1 -0.005 1.026 -4.157 1.00 0.00 C HETATM 55 C49 UNL 1 -1.259 0.918 -4.927 1.00 0.00 C HETATM 56 C50 UNL 1 -2.379 0.150 -4.356 1.00 0.00 C HETATM 57 C51 UNL 1 -3.597 0.127 -5.211 1.00 0.00 C HETATM 58 C52 UNL 1 -4.319 1.370 -5.558 1.00 0.00 C HETATM 59 C53 UNL 1 -4.872 2.109 -4.429 1.00 0.00 C HETATM 60 C54 UNL 1 -4.071 2.843 -3.453 1.00 0.00 C HETATM 61 C55 UNL 1 -3.343 4.070 -4.036 1.00 0.00 C HETATM 62 C56 UNL 1 -2.608 4.657 -2.933 1.00 0.00 C HETATM 63 C57 UNL 1 -1.342 4.878 -2.932 1.00 0.00 C HETATM 64 C58 UNL 1 -0.463 4.579 -4.056 1.00 0.00 C HETATM 65 C59 UNL 1 0.270 5.868 -4.484 1.00 0.00 C HETATM 66 C60 UNL 1 -0.627 6.966 -4.904 1.00 0.00 C HETATM 67 C61 UNL 1 -1.487 6.685 -6.107 1.00 0.00 C HETATM 68 C62 UNL 1 -2.377 7.872 -6.438 1.00 0.00 C HETATM 69 C63 UNL 1 -1.607 9.112 -6.741 1.00 0.00 C HETATM 70 H1 UNL 1 0.752 -6.855 3.555 1.00 0.00 H HETATM 71 H2 UNL 1 1.705 -6.051 2.304 1.00 0.00 H HETATM 72 H3 UNL 1 2.553 -7.129 3.440 1.00 0.00 H HETATM 73 H4 UNL 1 1.313 -5.393 5.151 1.00 0.00 H HETATM 74 H5 UNL 1 1.594 -4.304 3.731 1.00 0.00 H HETATM 75 H6 UNL 1 3.768 -5.895 5.260 1.00 0.00 H HETATM 76 H7 UNL 1 5.124 -4.050 4.801 1.00 0.00 H HETATM 77 H8 UNL 1 2.696 -2.930 3.123 1.00 0.00 H HETATM 78 H9 UNL 1 4.428 -2.731 2.827 1.00 0.00 H HETATM 79 H10 UNL 1 3.090 -1.656 5.404 1.00 0.00 H HETATM 80 H11 UNL 1 4.286 0.286 4.903 1.00 0.00 H HETATM 81 H12 UNL 1 4.811 0.623 2.540 1.00 0.00 H HETATM 82 H13 UNL 1 4.900 -1.068 2.131 1.00 0.00 H HETATM 83 H14 UNL 1 7.131 -0.017 1.980 1.00 0.00 H HETATM 84 H15 UNL 1 8.583 0.012 3.697 1.00 0.00 H HETATM 85 H16 UNL 1 7.656 0.487 5.957 1.00 0.00 H HETATM 86 H17 UNL 1 6.185 -0.389 5.626 1.00 0.00 H HETATM 87 H18 UNL 1 7.583 -1.563 7.209 1.00 0.00 H HETATM 88 H19 UNL 1 8.950 -3.284 6.560 1.00 0.00 H HETATM 89 H20 UNL 1 8.970 -2.095 3.711 1.00 0.00 H HETATM 90 H21 UNL 1 10.309 -3.016 4.538 1.00 0.00 H HETATM 91 H22 UNL 1 8.891 -5.021 4.639 1.00 0.00 H HETATM 92 H23 UNL 1 7.648 -5.432 2.635 1.00 0.00 H HETATM 93 H24 UNL 1 8.303 -2.398 2.132 1.00 0.00 H HETATM 94 H25 UNL 1 6.651 -2.952 2.013 1.00 0.00 H HETATM 95 H26 UNL 1 9.162 -3.909 0.392 1.00 0.00 H HETATM 96 H27 UNL 1 7.723 -4.050 -1.455 1.00 0.00 H HETATM 97 H28 UNL 1 5.550 -3.249 0.684 1.00 0.00 H HETATM 98 H29 UNL 1 5.529 -2.628 -0.985 1.00 0.00 H HETATM 99 H30 UNL 1 5.456 -5.604 -0.230 1.00 0.00 H HETATM 100 H31 UNL 1 5.259 -4.824 -1.830 1.00 0.00 H HETATM 101 H32 UNL 1 1.495 -2.985 -0.079 1.00 0.00 H HETATM 102 H33 UNL 1 0.940 -4.685 -0.300 1.00 0.00 H HETATM 103 H34 UNL 1 -0.473 -2.896 -1.285 1.00 0.00 H HETATM 104 H35 UNL 1 -0.430 -5.392 -1.793 1.00 0.00 H HETATM 105 H36 UNL 1 0.272 -4.999 -3.386 1.00 0.00 H HETATM 106 H37 UNL 1 -4.451 -4.265 -3.273 1.00 0.00 H HETATM 107 H38 UNL 1 -3.707 -2.699 -3.771 1.00 0.00 H HETATM 108 H39 UNL 1 -4.849 -3.367 -1.054 1.00 0.00 H HETATM 109 H40 UNL 1 -4.171 -1.741 -1.579 1.00 0.00 H HETATM 110 H41 UNL 1 -6.589 -3.262 -2.736 1.00 0.00 H HETATM 111 H42 UNL 1 -5.972 -1.660 -3.346 1.00 0.00 H HETATM 112 H43 UNL 1 -6.445 -0.576 -1.218 1.00 0.00 H HETATM 113 H44 UNL 1 -7.929 -1.438 -1.908 1.00 0.00 H HETATM 114 H45 UNL 1 -7.622 -3.295 -0.339 1.00 0.00 H HETATM 115 H46 UNL 1 -6.130 -2.601 0.301 1.00 0.00 H HETATM 116 H47 UNL 1 -8.941 -1.398 0.361 1.00 0.00 H HETATM 117 H48 UNL 1 -8.086 -2.325 1.661 1.00 0.00 H HETATM 118 H49 UNL 1 -7.338 0.458 0.414 1.00 0.00 H HETATM 119 H50 UNL 1 -6.627 1.191 2.495 1.00 0.00 H HETATM 120 H51 UNL 1 -7.776 -0.262 4.328 1.00 0.00 H HETATM 121 H52 UNL 1 -7.465 -1.670 3.339 1.00 0.00 H HETATM 122 H53 UNL 1 -5.870 -1.593 5.284 1.00 0.00 H HETATM 123 H54 UNL 1 -3.740 -0.988 4.728 1.00 0.00 H HETATM 124 H55 UNL 1 -3.247 -0.583 2.468 1.00 0.00 H HETATM 125 H56 UNL 1 -4.745 0.096 1.964 1.00 0.00 H HETATM 126 H57 UNL 1 -4.021 2.109 3.813 1.00 0.00 H HETATM 127 H58 UNL 1 -1.861 2.643 3.097 1.00 0.00 H HETATM 128 H59 UNL 1 -0.479 0.637 2.506 1.00 0.00 H HETATM 129 H60 UNL 1 -1.798 -0.227 1.733 1.00 0.00 H HETATM 130 H61 UNL 1 -1.948 1.810 0.033 1.00 0.00 H HETATM 131 H62 UNL 1 0.287 2.253 -0.651 1.00 0.00 H HETATM 132 H63 UNL 1 2.029 2.157 1.249 1.00 0.00 H HETATM 133 H64 UNL 1 1.181 0.785 2.032 1.00 0.00 H HETATM 134 H65 UNL 1 1.722 -0.671 0.272 1.00 0.00 H HETATM 135 H66 UNL 1 3.173 0.429 0.523 1.00 0.00 H HETATM 136 H67 UNL 1 2.025 0.780 -0.826 1.00 0.00 H HETATM 137 H68 UNL 1 1.120 -0.692 -4.764 1.00 0.00 H HETATM 138 H69 UNL 1 1.795 0.216 -3.419 1.00 0.00 H HETATM 139 H70 UNL 1 -0.223 1.575 -3.170 1.00 0.00 H HETATM 140 H71 UNL 1 0.698 1.732 -4.737 1.00 0.00 H HETATM 141 H72 UNL 1 -1.602 1.924 -5.322 1.00 0.00 H HETATM 142 H73 UNL 1 -0.948 0.421 -5.932 1.00 0.00 H HETATM 143 H74 UNL 1 -2.026 -0.951 -4.375 1.00 0.00 H HETATM 144 H75 UNL 1 -2.584 0.319 -3.296 1.00 0.00 H HETATM 145 H76 UNL 1 -4.313 -0.598 -4.675 1.00 0.00 H HETATM 146 H77 UNL 1 -3.357 -0.487 -6.142 1.00 0.00 H HETATM 147 H78 UNL 1 -5.182 1.055 -6.217 1.00 0.00 H HETATM 148 H79 UNL 1 -3.612 1.996 -6.190 1.00 0.00 H HETATM 149 H80 UNL 1 -5.473 1.335 -3.811 1.00 0.00 H HETATM 150 H81 UNL 1 -5.735 2.738 -4.835 1.00 0.00 H HETATM 151 H82 UNL 1 -3.363 2.310 -2.825 1.00 0.00 H HETATM 152 H83 UNL 1 -4.814 3.283 -2.695 1.00 0.00 H HETATM 153 H84 UNL 1 -4.198 4.773 -4.275 1.00 0.00 H HETATM 154 H85 UNL 1 -2.865 3.862 -4.966 1.00 0.00 H HETATM 155 H86 UNL 1 -3.234 4.918 -2.041 1.00 0.00 H HETATM 156 H87 UNL 1 -0.838 5.321 -2.039 1.00 0.00 H HETATM 157 H88 UNL 1 -0.897 4.084 -4.915 1.00 0.00 H HETATM 158 H89 UNL 1 0.342 3.902 -3.684 1.00 0.00 H HETATM 159 H90 UNL 1 0.835 6.214 -3.590 1.00 0.00 H HETATM 160 H91 UNL 1 1.025 5.639 -5.250 1.00 0.00 H HETATM 161 H92 UNL 1 -1.231 7.371 -4.055 1.00 0.00 H HETATM 162 H93 UNL 1 0.013 7.849 -5.204 1.00 0.00 H HETATM 163 H94 UNL 1 -2.045 5.753 -6.038 1.00 0.00 H HETATM 164 H95 UNL 1 -0.821 6.569 -7.014 1.00 0.00 H HETATM 165 H96 UNL 1 -3.046 7.637 -7.287 1.00 0.00 H HETATM 166 H97 UNL 1 -3.028 8.010 -5.546 1.00 0.00 H HETATM 167 H98 UNL 1 -0.709 8.915 -7.361 1.00 0.00 H HETATM 168 H99 UNL 1 -1.349 9.692 -5.827 1.00 0.00 H HETATM 169 HA0 UNL 1 -2.270 9.797 -7.336 1.00 0.00 H CONECT 1 2 70 71 72 CONECT 2 3 73 74 CONECT 3 4 4 75 CONECT 4 5 76 CONECT 5 6 77 78 CONECT 6 7 7 79 CONECT 7 8 80 CONECT 8 9 81 82 CONECT 9 10 10 83 CONECT 10 11 84 CONECT 11 12 85 86 CONECT 12 13 13 87 CONECT 13 14 88 CONECT 14 15 89 90 CONECT 15 16 16 91 CONECT 16 17 92 CONECT 17 18 93 94 CONECT 18 19 19 95 CONECT 19 20 96 CONECT 20 21 97 98 CONECT 21 22 99 100 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 101 102 CONECT 26 27 50 103 CONECT 27 28 104 105 CONECT 28 29 CONECT 29 30 30 31 CONECT 31 32 106 107 CONECT 32 33 108 109 CONECT 33 34 110 111 CONECT 34 35 112 113 CONECT 35 36 114 115 CONECT 36 37 116 117 CONECT 37 38 38 118 CONECT 38 39 119 CONECT 39 40 120 121 CONECT 40 41 41 122 CONECT 41 42 123 CONECT 42 43 124 125 CONECT 43 44 44 126 CONECT 44 45 127 CONECT 45 46 128 129 CONECT 46 47 47 130 CONECT 47 48 131 CONECT 48 49 132 133 CONECT 49 134 135 136 CONECT 50 51 CONECT 51 52 52 53 CONECT 53 54 137 138 CONECT 54 55 139 140 CONECT 55 56 141 142 CONECT 56 57 143 144 CONECT 57 58 145 146 CONECT 58 59 147 148 CONECT 59 60 149 150 CONECT 60 61 151 152 CONECT 61 62 153 154 CONECT 62 63 63 155 CONECT 63 64 156 CONECT 64 65 157 158 CONECT 65 66 159 160 CONECT 66 67 161 162 CONECT 67 68 163 164 CONECT 68 69 165 166 CONECT 69 167 168 169 END