COMPND HMDB0015569 HETATM 1 N1 UNL 1 12.427 2.617 -1.587 1.00 0.00 N HETATM 2 C1 UNL 1 11.409 3.606 -1.712 1.00 0.00 C HETATM 3 C2 UNL 1 10.043 3.107 -2.083 1.00 0.00 C HETATM 4 C3 UNL 1 9.423 2.164 -1.109 1.00 0.00 C HETATM 5 C4 UNL 1 10.166 0.909 -0.889 1.00 0.00 C HETATM 6 C5 UNL 1 9.415 0.021 0.116 1.00 0.00 C HETATM 7 N2 UNL 1 8.140 -0.303 -0.421 1.00 0.00 N HETATM 8 C6 UNL 1 6.916 0.224 -0.001 1.00 0.00 C HETATM 9 O1 UNL 1 6.814 1.062 0.903 1.00 0.00 O HETATM 10 C7 UNL 1 5.706 -0.292 -0.724 1.00 0.00 C HETATM 11 C8 UNL 1 5.803 0.185 -2.142 1.00 0.00 C HETATM 12 C9 UNL 1 5.126 1.543 -2.109 1.00 0.00 C HETATM 13 C10 UNL 1 4.540 1.703 -0.708 1.00 0.00 C HETATM 14 N3 UNL 1 4.477 0.324 -0.253 1.00 0.00 N HETATM 15 C11 UNL 1 3.469 -0.393 0.406 1.00 0.00 C HETATM 16 O2 UNL 1 3.748 -1.593 0.785 1.00 0.00 O HETATM 17 C12 UNL 1 2.105 0.063 0.711 1.00 0.00 C HETATM 18 C13 UNL 1 2.218 1.118 1.822 1.00 0.00 C HETATM 19 S1 UNL 1 0.635 1.330 2.657 1.00 0.00 S HETATM 20 S2 UNL 1 -0.970 0.778 1.386 1.00 0.00 S HETATM 21 C14 UNL 1 -2.552 1.438 1.962 1.00 0.00 C HETATM 22 C15 UNL 1 -3.602 1.378 0.904 1.00 0.00 C HETATM 23 N4 UNL 1 -3.148 2.144 -0.216 1.00 0.00 N HETATM 24 C16 UNL 1 -3.849 2.909 -1.155 1.00 0.00 C HETATM 25 O3 UNL 1 -5.106 3.028 -1.014 1.00 0.00 O HETATM 26 C17 UNL 1 -3.112 3.552 -2.295 1.00 0.00 C HETATM 27 N5 UNL 1 -3.995 4.398 -3.071 1.00 0.00 N HETATM 28 C18 UNL 1 -4.495 5.550 -2.444 1.00 0.00 C HETATM 29 O4 UNL 1 -4.198 5.833 -1.275 1.00 0.00 O HETATM 30 C19 UNL 1 -5.414 6.495 -3.220 1.00 0.00 C HETATM 31 N6 UNL 1 -5.608 7.603 -2.396 1.00 0.00 N HETATM 32 C20 UNL 1 -5.825 8.694 -1.637 1.00 0.00 C HETATM 33 O5 UNL 1 -6.500 9.727 -1.932 1.00 0.00 O HETATM 34 C21 UNL 1 -5.197 8.735 -0.253 1.00 0.00 C HETATM 35 N7 UNL 1 -5.492 9.960 0.373 1.00 0.00 N HETATM 36 C22 UNL 1 -4.916 1.938 1.412 1.00 0.00 C HETATM 37 O6 UNL 1 -4.964 3.153 1.598 1.00 0.00 O HETATM 38 N8 UNL 1 -6.015 1.026 1.642 1.00 0.00 N HETATM 39 C23 UNL 1 -5.887 -0.390 1.408 1.00 0.00 C HETATM 40 C24 UNL 1 -6.950 -1.158 2.151 1.00 0.00 C HETATM 41 C25 UNL 1 -6.906 -0.992 3.621 1.00 0.00 C HETATM 42 C26 UNL 1 -6.162 -1.812 4.422 1.00 0.00 C HETATM 43 C27 UNL 1 -6.114 -1.696 5.778 1.00 0.00 C HETATM 44 C28 UNL 1 -6.838 -0.710 6.448 1.00 0.00 C HETATM 45 O7 UNL 1 -6.768 -0.624 7.827 1.00 0.00 O HETATM 46 C29 UNL 1 -7.602 0.137 5.671 1.00 0.00 C HETATM 47 C30 UNL 1 -7.631 -0.008 4.287 1.00 0.00 C HETATM 48 C31 UNL 1 -6.064 -0.739 -0.024 1.00 0.00 C HETATM 49 O8 UNL 1 -6.392 0.256 -0.783 1.00 0.00 O HETATM 50 N9 UNL 1 -5.920 -1.991 -0.615 1.00 0.00 N HETATM 51 C32 UNL 1 -5.034 -3.078 -0.133 1.00 0.00 C HETATM 52 C33 UNL 1 -5.779 -4.392 -0.203 1.00 0.00 C HETATM 53 C34 UNL 1 -6.181 -4.824 -1.550 1.00 0.00 C HETATM 54 C35 UNL 1 -5.289 -5.668 -2.260 1.00 0.00 C HETATM 55 C36 UNL 1 -5.594 -6.115 -3.538 1.00 0.00 C HETATM 56 C37 UNL 1 -6.786 -5.747 -4.158 1.00 0.00 C HETATM 57 C38 UNL 1 -7.664 -4.928 -3.480 1.00 0.00 C HETATM 58 C39 UNL 1 -7.307 -4.514 -2.218 1.00 0.00 C HETATM 59 C40 UNL 1 -3.873 -3.097 -1.011 1.00 0.00 C HETATM 60 O9 UNL 1 -3.887 -2.065 -1.890 1.00 0.00 O HETATM 61 N10 UNL 1 -2.765 -3.917 -1.154 1.00 0.00 N HETATM 62 C41 UNL 1 -1.646 -4.276 -0.374 1.00 0.00 C HETATM 63 C42 UNL 1 -1.822 -5.181 0.752 1.00 0.00 C HETATM 64 C43 UNL 1 -2.365 -6.508 0.785 1.00 0.00 C HETATM 65 C44 UNL 1 -1.876 -7.683 0.102 1.00 0.00 C HETATM 66 N11 UNL 1 -2.274 -9.003 0.458 1.00 0.00 N HETATM 67 O10 UNL 1 -1.057 -7.648 -0.867 1.00 0.00 O HETATM 68 C45 UNL 1 -0.453 -4.603 -1.218 1.00 0.00 C HETATM 69 O11 UNL 1 -0.623 -5.309 -2.222 1.00 0.00 O HETATM 70 N12 UNL 1 0.861 -4.157 -0.954 1.00 0.00 N HETATM 71 C46 UNL 1 1.273 -2.754 -0.796 1.00 0.00 C HETATM 72 C47 UNL 1 0.590 -1.847 -1.791 1.00 0.00 C HETATM 73 C48 UNL 1 0.959 -2.288 -3.159 1.00 0.00 C HETATM 74 N13 UNL 1 2.229 -2.048 -3.670 1.00 0.00 N HETATM 75 O12 UNL 1 0.105 -2.882 -3.854 1.00 0.00 O HETATM 76 C49 UNL 1 1.221 -2.325 0.607 1.00 0.00 C HETATM 77 O13 UNL 1 1.092 -3.295 1.478 1.00 0.00 O HETATM 78 N14 UNL 1 1.284 -1.060 1.179 1.00 0.00 N HETATM 79 C50 UNL 1 9.462 0.615 1.462 1.00 0.00 C HETATM 80 O14 UNL 1 8.594 0.288 2.327 1.00 0.00 O HETATM 81 N15 UNL 1 10.439 1.546 1.869 1.00 0.00 N HETATM 82 C51 UNL 1 10.489 2.131 3.192 1.00 0.00 C HETATM 83 C52 UNL 1 9.246 2.941 3.425 1.00 0.00 C HETATM 84 N16 UNL 1 9.046 3.595 4.655 1.00 0.00 N HETATM 85 O15 UNL 1 8.411 3.028 2.523 1.00 0.00 O HETATM 86 H1 UNL 1 12.866 2.696 -0.616 1.00 0.00 H HETATM 87 H2 UNL 1 13.179 2.702 -2.299 1.00 0.00 H HETATM 88 H3 UNL 1 11.339 4.125 -0.716 1.00 0.00 H HETATM 89 H4 UNL 1 11.714 4.419 -2.425 1.00 0.00 H HETATM 90 H5 UNL 1 10.122 2.639 -3.127 1.00 0.00 H HETATM 91 H6 UNL 1 9.364 3.996 -2.271 1.00 0.00 H HETATM 92 H7 UNL 1 8.388 1.939 -1.496 1.00 0.00 H HETATM 93 H8 UNL 1 9.298 2.744 -0.147 1.00 0.00 H HETATM 94 H9 UNL 1 10.206 0.344 -1.863 1.00 0.00 H HETATM 95 H10 UNL 1 11.170 1.050 -0.538 1.00 0.00 H HETATM 96 H11 UNL 1 9.989 -0.958 0.154 1.00 0.00 H HETATM 97 H12 UNL 1 8.163 -1.025 -1.231 1.00 0.00 H HETATM 98 H13 UNL 1 5.688 -1.388 -0.622 1.00 0.00 H HETATM 99 H14 UNL 1 5.258 -0.522 -2.777 1.00 0.00 H HETATM 100 H15 UNL 1 6.860 0.338 -2.464 1.00 0.00 H HETATM 101 H16 UNL 1 5.794 2.349 -2.396 1.00 0.00 H HETATM 102 H17 UNL 1 4.264 1.529 -2.852 1.00 0.00 H HETATM 103 H18 UNL 1 3.544 2.180 -0.834 1.00 0.00 H HETATM 104 H19 UNL 1 5.144 2.351 -0.050 1.00 0.00 H HETATM 105 H20 UNL 1 1.626 0.627 -0.119 1.00 0.00 H HETATM 106 H21 UNL 1 2.501 2.106 1.372 1.00 0.00 H HETATM 107 H22 UNL 1 2.985 0.766 2.572 1.00 0.00 H HETATM 108 H23 UNL 1 -2.805 0.991 2.935 1.00 0.00 H HETATM 109 H24 UNL 1 -2.429 2.555 2.185 1.00 0.00 H HETATM 110 H25 UNL 1 -3.833 0.358 0.507 1.00 0.00 H HETATM 111 H26 UNL 1 -2.067 2.162 -0.392 1.00 0.00 H HETATM 112 H27 UNL 1 -2.694 2.789 -2.961 1.00 0.00 H HETATM 113 H28 UNL 1 -2.287 4.139 -1.831 1.00 0.00 H HETATM 114 H29 UNL 1 -4.262 4.190 -4.039 1.00 0.00 H HETATM 115 H30 UNL 1 -4.990 6.626 -4.232 1.00 0.00 H HETATM 116 H31 UNL 1 -6.377 5.915 -3.289 1.00 0.00 H HETATM 117 H32 UNL 1 -6.344 8.164 -3.424 1.00 0.00 H HETATM 118 H33 UNL 1 -4.112 8.585 -0.372 1.00 0.00 H HETATM 119 H34 UNL 1 -5.656 7.894 0.330 1.00 0.00 H HETATM 120 H35 UNL 1 -5.133 10.747 -0.253 1.00 0.00 H HETATM 121 H36 UNL 1 -5.000 10.043 1.314 1.00 0.00 H HETATM 122 H37 UNL 1 -6.889 1.428 1.977 1.00 0.00 H HETATM 123 H38 UNL 1 -4.915 -0.784 1.788 1.00 0.00 H HETATM 124 H39 UNL 1 -6.892 -2.249 1.884 1.00 0.00 H HETATM 125 H40 UNL 1 -7.951 -0.826 1.791 1.00 0.00 H HETATM 126 H41 UNL 1 -5.558 -2.621 3.962 1.00 0.00 H HETATM 127 H42 UNL 1 -5.514 -2.375 6.342 1.00 0.00 H HETATM 128 H43 UNL 1 -6.055 -0.050 8.245 1.00 0.00 H HETATM 129 H44 UNL 1 -8.161 0.913 6.185 1.00 0.00 H HETATM 130 H45 UNL 1 -8.262 0.695 3.767 1.00 0.00 H HETATM 131 H46 UNL 1 -6.486 -2.182 -1.491 1.00 0.00 H HETATM 132 H47 UNL 1 -4.715 -2.851 0.901 1.00 0.00 H HETATM 133 H48 UNL 1 -6.778 -4.156 0.313 1.00 0.00 H HETATM 134 H49 UNL 1 -5.308 -5.214 0.357 1.00 0.00 H HETATM 135 H50 UNL 1 -4.370 -6.013 -1.838 1.00 0.00 H HETATM 136 H51 UNL 1 -4.943 -6.760 -4.099 1.00 0.00 H HETATM 137 H52 UNL 1 -7.076 -6.068 -5.157 1.00 0.00 H HETATM 138 H53 UNL 1 -8.575 -4.641 -3.960 1.00 0.00 H HETATM 139 H54 UNL 1 -8.067 -3.875 -1.725 1.00 0.00 H HETATM 140 H55 UNL 1 -2.728 -4.400 -2.151 1.00 0.00 H HETATM 141 H56 UNL 1 -1.299 -3.238 0.156 1.00 0.00 H HETATM 142 H57 UNL 1 -2.375 -4.555 1.587 1.00 0.00 H HETATM 143 H58 UNL 1 -0.790 -5.257 1.332 1.00 0.00 H HETATM 144 H59 UNL 1 -3.511 -6.539 0.776 1.00 0.00 H HETATM 145 H60 UNL 1 -2.245 -6.836 1.932 1.00 0.00 H HETATM 146 H61 UNL 1 -1.577 -9.745 0.682 1.00 0.00 H HETATM 147 H62 UNL 1 -3.288 -9.288 0.521 1.00 0.00 H HETATM 148 H63 UNL 1 1.652 -4.861 -0.856 1.00 0.00 H HETATM 149 H64 UNL 1 2.376 -2.682 -1.100 1.00 0.00 H HETATM 150 H65 UNL 1 0.692 -0.788 -1.630 1.00 0.00 H HETATM 151 H66 UNL 1 -0.506 -2.078 -1.691 1.00 0.00 H HETATM 152 H67 UNL 1 2.922 -2.816 -3.926 1.00 0.00 H HETATM 153 H68 UNL 1 2.568 -1.080 -3.836 1.00 0.00 H HETATM 154 H69 UNL 1 0.697 -0.900 2.049 1.00 0.00 H HETATM 155 H70 UNL 1 11.169 1.850 1.204 1.00 0.00 H HETATM 156 H71 UNL 1 11.369 2.778 3.340 1.00 0.00 H HETATM 157 H72 UNL 1 10.549 1.291 3.897 1.00 0.00 H HETATM 158 H73 UNL 1 8.377 4.371 4.721 1.00 0.00 H HETATM 159 H74 UNL 1 9.579 3.293 5.477 1.00 0.00 H CONECT 1 2 86 87 CONECT 2 3 88 89 CONECT 3 4 90 91 CONECT 4 5 92 93 CONECT 5 6 94 95 CONECT 6 7 79 96 CONECT 7 8 97 CONECT 8 9 9 10 CONECT 10 11 14 98 CONECT 11 12 99 100 CONECT 12 13 101 102 CONECT 13 14 103 104 CONECT 14 15 CONECT 15 16 16 17 CONECT 17 18 78 105 CONECT 18 19 106 107 CONECT 19 20 CONECT 20 21 CONECT 21 22 108 109 CONECT 22 23 36 110 CONECT 23 24 111 CONECT 24 25 25 26 CONECT 26 27 112 113 CONECT 27 28 114 CONECT 28 29 29 30 CONECT 30 31 115 116 CONECT 31 32 117 CONECT 32 33 33 34 CONECT 34 35 118 119 CONECT 35 120 121 CONECT 36 37 37 38 CONECT 38 39 122 CONECT 39 40 48 123 CONECT 40 41 124 125 CONECT 41 42 42 47 CONECT 42 43 126 CONECT 43 44 44 127 CONECT 44 45 46 CONECT 45 128 CONECT 46 47 47 129 CONECT 47 130 CONECT 48 49 49 50 CONECT 50 51 131 CONECT 51 52 59 132 CONECT 52 53 133 134 CONECT 53 54 54 58 CONECT 54 55 135 CONECT 55 56 56 136 CONECT 56 57 137 CONECT 57 58 58 138 CONECT 58 139 CONECT 59 60 60 61 CONECT 61 62 140 CONECT 62 63 68 141 CONECT 63 64 142 143 CONECT 64 65 144 145 CONECT 65 66 67 67 CONECT 66 146 147 CONECT 68 69 69 70 CONECT 70 71 148 CONECT 71 72 76 149 CONECT 72 73 150 151 CONECT 73 74 75 75 CONECT 74 152 153 CONECT 76 77 77 78 CONECT 78 154 CONECT 79 80 80 81 CONECT 81 82 155 CONECT 82 83 156 157 CONECT 83 84 85 85 CONECT 84 158 159 END