COMPND HMDB0300811 HETATM 1 C1 UNL 1 22.333 -0.503 2.129 1.00 0.00 C HETATM 2 C2 UNL 1 20.802 -0.571 1.962 1.00 0.00 C HETATM 3 C3 UNL 1 20.351 0.847 1.748 1.00 0.00 C HETATM 4 C4 UNL 1 18.854 0.887 1.568 1.00 0.00 C HETATM 5 C5 UNL 1 18.376 0.104 0.395 1.00 0.00 C HETATM 6 C6 UNL 1 16.862 0.190 0.305 1.00 0.00 C HETATM 7 C7 UNL 1 16.353 1.600 0.137 1.00 0.00 C HETATM 8 C8 UNL 1 14.835 1.568 0.033 1.00 0.00 C HETATM 9 C9 UNL 1 14.352 2.992 -0.119 1.00 0.00 C HETATM 10 C10 UNL 1 12.875 3.110 -0.240 1.00 0.00 C HETATM 11 C11 UNL 1 12.339 2.402 -1.437 1.00 0.00 C HETATM 12 C12 UNL 1 10.816 2.567 -1.550 1.00 0.00 C HETATM 13 C13 UNL 1 10.434 1.824 -2.817 1.00 0.00 C HETATM 14 C14 UNL 1 8.998 1.853 -3.145 1.00 0.00 C HETATM 15 C15 UNL 1 8.011 1.223 -2.249 1.00 0.00 C HETATM 16 C16 UNL 1 8.049 -0.250 -2.072 1.00 0.00 C HETATM 17 C17 UNL 1 9.316 -0.776 -1.488 1.00 0.00 C HETATM 18 C18 UNL 1 6.828 -0.855 -1.446 1.00 0.00 C HETATM 19 C19 UNL 1 6.484 -0.372 -0.057 1.00 0.00 C HETATM 20 C20 UNL 1 5.227 -1.122 0.343 1.00 0.00 C HETATM 21 C21 UNL 1 4.782 -0.752 1.718 1.00 0.00 C HETATM 22 C22 UNL 1 4.449 0.689 1.862 1.00 0.00 C HETATM 23 C23 UNL 1 3.993 0.972 3.289 1.00 0.00 C HETATM 24 C24 UNL 1 2.790 0.162 3.645 1.00 0.00 C HETATM 25 C25 UNL 1 1.647 0.478 2.712 1.00 0.00 C HETATM 26 C26 UNL 1 0.429 -0.358 3.005 1.00 0.00 C HETATM 27 O1 UNL 1 0.469 -1.204 3.894 1.00 0.00 O HETATM 28 S1 UNL 1 -1.073 -0.130 2.079 1.00 0.00 S HETATM 29 C27 UNL 1 -2.192 -1.523 2.507 1.00 0.00 C HETATM 30 C28 UNL 1 -1.527 -2.808 2.005 1.00 0.00 C HETATM 31 N1 UNL 1 -1.332 -2.730 0.584 1.00 0.00 N HETATM 32 C29 UNL 1 -2.401 -2.701 -0.346 1.00 0.00 C HETATM 33 O2 UNL 1 -3.577 -2.780 0.075 1.00 0.00 O HETATM 34 C30 UNL 1 -2.121 -2.583 -1.786 1.00 0.00 C HETATM 35 C31 UNL 1 -3.016 -3.365 -2.661 1.00 0.00 C HETATM 36 N2 UNL 1 -4.411 -3.156 -2.607 1.00 0.00 N HETATM 37 C32 UNL 1 -5.112 -1.944 -2.874 1.00 0.00 C HETATM 38 O3 UNL 1 -4.442 -0.927 -3.167 1.00 0.00 O HETATM 39 C33 UNL 1 -6.576 -1.987 -2.791 1.00 0.00 C HETATM 40 O4 UNL 1 -6.968 -3.251 -2.334 1.00 0.00 O HETATM 41 C34 UNL 1 -7.271 -0.937 -1.999 1.00 0.00 C HETATM 42 C35 UNL 1 -6.819 -0.966 -0.574 1.00 0.00 C HETATM 43 C36 UNL 1 -7.175 0.456 -2.536 1.00 0.00 C HETATM 44 C37 UNL 1 -8.791 -1.285 -2.028 1.00 0.00 C HETATM 45 O5 UNL 1 -9.006 -2.514 -1.459 1.00 0.00 O HETATM 46 P1 UNL 1 -10.601 -2.975 -1.556 1.00 0.00 P HETATM 47 O6 UNL 1 -11.355 -2.039 -2.513 1.00 0.00 O HETATM 48 O7 UNL 1 -10.611 -4.492 -2.417 1.00 0.00 O HETATM 49 O8 UNL 1 -11.438 -3.153 -0.155 1.00 0.00 O HETATM 50 P2 UNL 1 -11.263 -2.012 1.039 1.00 0.00 P HETATM 51 O9 UNL 1 -10.004 -1.216 0.934 1.00 0.00 O HETATM 52 O10 UNL 1 -11.261 -2.889 2.532 1.00 0.00 O HETATM 53 O11 UNL 1 -12.657 -1.009 1.172 1.00 0.00 O HETATM 54 C38 UNL 1 -13.111 -0.805 -0.108 1.00 0.00 C HETATM 55 C39 UNL 1 -14.348 0.048 -0.225 1.00 0.00 C HETATM 56 O12 UNL 1 -14.107 1.283 0.294 1.00 0.00 O HETATM 57 C40 UNL 1 -15.076 1.658 1.175 1.00 0.00 C HETATM 58 N3 UNL 1 -16.025 2.633 0.681 1.00 0.00 N HETATM 59 C41 UNL 1 -16.351 2.932 -0.586 1.00 0.00 C HETATM 60 N4 UNL 1 -17.299 3.908 -0.617 1.00 0.00 N HETATM 61 C42 UNL 1 -17.591 4.246 0.667 1.00 0.00 C HETATM 62 C43 UNL 1 -18.450 5.143 1.274 1.00 0.00 C HETATM 63 N5 UNL 1 -19.258 5.950 0.425 1.00 0.00 N HETATM 64 N6 UNL 1 -18.493 5.223 2.613 1.00 0.00 N HETATM 65 C44 UNL 1 -17.703 4.434 3.370 1.00 0.00 C HETATM 66 N7 UNL 1 -16.869 3.562 2.801 1.00 0.00 N HETATM 67 C45 UNL 1 -16.799 3.453 1.449 1.00 0.00 C HETATM 68 C46 UNL 1 -15.769 0.390 1.627 1.00 0.00 C HETATM 69 O13 UNL 1 -15.210 -0.171 2.763 1.00 0.00 O HETATM 70 C47 UNL 1 -15.539 -0.503 0.457 1.00 0.00 C HETATM 71 O14 UNL 1 -16.655 -0.614 -0.369 1.00 0.00 O HETATM 72 P3 UNL 1 -17.339 -2.128 -0.436 1.00 0.00 P HETATM 73 O15 UNL 1 -18.518 -2.155 0.551 1.00 0.00 O HETATM 74 O16 UNL 1 -16.294 -3.374 0.043 1.00 0.00 O HETATM 75 O17 UNL 1 -18.018 -2.470 -1.952 1.00 0.00 O HETATM 76 H1 UNL 1 22.517 -0.128 3.158 1.00 0.00 H HETATM 77 H2 UNL 1 22.752 0.196 1.373 1.00 0.00 H HETATM 78 H3 UNL 1 22.725 -1.532 2.004 1.00 0.00 H HETATM 79 H4 UNL 1 20.382 -1.018 2.861 1.00 0.00 H HETATM 80 H5 UNL 1 20.577 -1.201 1.096 1.00 0.00 H HETATM 81 H6 UNL 1 20.842 1.305 0.851 1.00 0.00 H HETATM 82 H7 UNL 1 20.608 1.506 2.609 1.00 0.00 H HETATM 83 H8 UNL 1 18.330 0.498 2.462 1.00 0.00 H HETATM 84 H9 UNL 1 18.534 1.960 1.487 1.00 0.00 H HETATM 85 H10 UNL 1 18.805 0.474 -0.582 1.00 0.00 H HETATM 86 H11 UNL 1 18.679 -0.964 0.475 1.00 0.00 H HETATM 87 H12 UNL 1 16.536 -0.443 -0.561 1.00 0.00 H HETATM 88 H13 UNL 1 16.388 -0.301 1.191 1.00 0.00 H HETATM 89 H14 UNL 1 16.729 1.983 -0.841 1.00 0.00 H HETATM 90 H15 UNL 1 16.638 2.274 0.953 1.00 0.00 H HETATM 91 H16 UNL 1 14.421 1.115 0.932 1.00 0.00 H HETATM 92 H17 UNL 1 14.591 0.956 -0.867 1.00 0.00 H HETATM 93 H18 UNL 1 14.720 3.554 0.771 1.00 0.00 H HETATM 94 H19 UNL 1 14.893 3.454 -0.993 1.00 0.00 H HETATM 95 H20 UNL 1 12.336 2.794 0.692 1.00 0.00 H HETATM 96 H21 UNL 1 12.640 4.205 -0.345 1.00 0.00 H HETATM 97 H22 UNL 1 12.747 2.848 -2.363 1.00 0.00 H HETATM 98 H23 UNL 1 12.573 1.321 -1.429 1.00 0.00 H HETATM 99 H24 UNL 1 10.323 2.142 -0.696 1.00 0.00 H HETATM 100 H25 UNL 1 10.649 3.665 -1.669 1.00 0.00 H HETATM 101 H26 UNL 1 10.977 2.362 -3.667 1.00 0.00 H HETATM 102 H27 UNL 1 10.925 0.844 -2.783 1.00 0.00 H HETATM 103 H28 UNL 1 8.819 1.542 -4.218 1.00 0.00 H HETATM 104 H29 UNL 1 8.713 2.962 -3.193 1.00 0.00 H HETATM 105 H30 UNL 1 8.032 1.778 -1.275 1.00 0.00 H HETATM 106 H31 UNL 1 6.988 1.475 -2.692 1.00 0.00 H HETATM 107 H32 UNL 1 7.971 -0.683 -3.173 1.00 0.00 H HETATM 108 H33 UNL 1 9.936 -1.208 -2.310 1.00 0.00 H HETATM 109 H34 UNL 1 9.002 -1.661 -0.833 1.00 0.00 H HETATM 110 H35 UNL 1 9.884 -0.096 -0.859 1.00 0.00 H HETATM 111 H36 UNL 1 6.994 -1.964 -1.411 1.00 0.00 H HETATM 112 H37 UNL 1 5.941 -0.728 -2.130 1.00 0.00 H HETATM 113 H38 UNL 1 7.278 -0.642 0.669 1.00 0.00 H HETATM 114 H39 UNL 1 6.362 0.722 -0.015 1.00 0.00 H HETATM 115 H40 UNL 1 5.465 -2.211 0.272 1.00 0.00 H HETATM 116 H41 UNL 1 4.390 -0.886 -0.355 1.00 0.00 H HETATM 117 H42 UNL 1 3.934 -1.420 2.002 1.00 0.00 H HETATM 118 H43 UNL 1 5.596 -1.053 2.440 1.00 0.00 H HETATM 119 H44 UNL 1 5.344 1.333 1.623 1.00 0.00 H HETATM 120 H45 UNL 1 3.671 0.975 1.141 1.00 0.00 H HETATM 121 H46 UNL 1 3.750 2.057 3.399 1.00 0.00 H HETATM 122 H47 UNL 1 4.845 0.706 3.968 1.00 0.00 H HETATM 123 H48 UNL 1 3.041 -0.907 3.626 1.00 0.00 H HETATM 124 H49 UNL 1 2.452 0.438 4.695 1.00 0.00 H HETATM 125 H50 UNL 1 1.342 1.526 2.774 1.00 0.00 H HETATM 126 H51 UNL 1 1.932 0.172 1.664 1.00 0.00 H HETATM 127 H52 UNL 1 -2.256 -1.597 3.602 1.00 0.00 H HETATM 128 H53 UNL 1 -3.197 -1.378 2.099 1.00 0.00 H HETATM 129 H54 UNL 1 -0.575 -2.909 2.514 1.00 0.00 H HETATM 130 H55 UNL 1 -2.252 -3.617 2.251 1.00 0.00 H HETATM 131 H56 UNL 1 -0.346 -2.691 0.221 1.00 0.00 H HETATM 132 H57 UNL 1 -1.044 -2.897 -1.970 1.00 0.00 H HETATM 133 H58 UNL 1 -2.148 -1.503 -2.102 1.00 0.00 H HETATM 134 H59 UNL 1 -2.693 -3.197 -3.751 1.00 0.00 H HETATM 135 H60 UNL 1 -2.816 -4.479 -2.540 1.00 0.00 H HETATM 136 H61 UNL 1 -5.015 -4.016 -2.331 1.00 0.00 H HETATM 137 H62 UNL 1 -6.924 -1.964 -3.871 1.00 0.00 H HETATM 138 H63 UNL 1 -7.374 -3.808 -3.030 1.00 0.00 H HETATM 139 H64 UNL 1 -7.303 -0.181 0.059 1.00 0.00 H HETATM 140 H65 UNL 1 -7.040 -1.992 -0.157 1.00 0.00 H HETATM 141 H66 UNL 1 -5.717 -0.811 -0.538 1.00 0.00 H HETATM 142 H67 UNL 1 -7.866 1.084 -1.899 1.00 0.00 H HETATM 143 H68 UNL 1 -6.156 0.901 -2.428 1.00 0.00 H HETATM 144 H69 UNL 1 -7.568 0.586 -3.568 1.00 0.00 H HETATM 145 H70 UNL 1 -9.344 -0.469 -1.560 1.00 0.00 H HETATM 146 H71 UNL 1 -9.046 -1.262 -3.115 1.00 0.00 H HETATM 147 H72 UNL 1 -10.093 -5.145 -1.879 1.00 0.00 H HETATM 148 H73 UNL 1 -12.211 -3.118 2.696 1.00 0.00 H HETATM 149 H74 UNL 1 -12.310 -0.286 -0.688 1.00 0.00 H HETATM 150 H75 UNL 1 -13.269 -1.789 -0.603 1.00 0.00 H HETATM 151 H76 UNL 1 -14.506 0.168 -1.337 1.00 0.00 H HETATM 152 H77 UNL 1 -14.594 2.105 2.069 1.00 0.00 H HETATM 153 H78 UNL 1 -15.888 2.431 -1.458 1.00 0.00 H HETATM 154 H79 UNL 1 -19.892 5.521 -0.272 1.00 0.00 H HETATM 155 H80 UNL 1 -19.191 7.006 0.525 1.00 0.00 H HETATM 156 H81 UNL 1 -17.807 4.573 4.457 1.00 0.00 H HETATM 157 H82 UNL 1 -16.848 0.567 1.839 1.00 0.00 H HETATM 158 H83 UNL 1 -15.451 0.441 3.508 1.00 0.00 H HETATM 159 H84 UNL 1 -15.321 -1.519 0.837 1.00 0.00 H HETATM 160 H85 UNL 1 -16.219 -3.327 1.032 1.00 0.00 H HETATM 161 H86 UNL 1 -17.469 -1.952 -2.622 1.00 0.00 H CONECT 1 2 76 77 78 CONECT 2 3 79 80 CONECT 3 4 81 82 CONECT 4 5 83 84 CONECT 5 6 85 86 CONECT 6 7 87 88 CONECT 7 8 89 90 CONECT 8 9 91 92 CONECT 9 10 93 94 CONECT 10 11 95 96 CONECT 11 12 97 98 CONECT 12 13 99 100 CONECT 13 14 101 102 CONECT 14 15 103 104 CONECT 15 16 105 106 CONECT 16 17 18 107 CONECT 17 108 109 110 CONECT 18 19 111 112 CONECT 19 20 113 114 CONECT 20 21 115 116 CONECT 21 22 117 118 CONECT 22 23 119 120 CONECT 23 24 121 122 CONECT 24 25 123 124 CONECT 25 26 125 126 CONECT 26 27 27 28 CONECT 28 29 CONECT 29 30 127 128 CONECT 30 31 129 130 CONECT 31 32 131 CONECT 32 33 33 34 CONECT 34 35 132 133 CONECT 35 36 134 135 CONECT 36 37 136 CONECT 37 38 38 39 CONECT 39 40 41 137 CONECT 40 138 CONECT 41 42 43 44 CONECT 42 139 140 141 CONECT 43 142 143 144 CONECT 44 45 145 146 CONECT 45 46 CONECT 46 47 47 48 49 CONECT 48 147 CONECT 49 50 CONECT 50 51 51 52 53 CONECT 52 148 CONECT 53 54 CONECT 54 55 149 150 CONECT 55 56 70 151 CONECT 56 57 CONECT 57 58 68 152 CONECT 58 59 67 CONECT 59 60 60 153 CONECT 60 61 CONECT 61 62 62 67 CONECT 62 63 64 CONECT 63 154 155 CONECT 64 65 65 CONECT 65 66 156 CONECT 66 67 67 CONECT 68 69 70 157 CONECT 69 158 CONECT 70 71 159 CONECT 71 72 CONECT 72 73 73 74 75 CONECT 74 160 CONECT 75 161 END