COMPND HMDB0014653 HETATM 1 C1 UNL 1 10.123 -4.299 -2.337 1.00 0.00 C HETATM 2 N1 UNL 1 8.853 -3.771 -2.023 1.00 0.00 N HETATM 3 C2 UNL 1 8.579 -3.347 -0.724 1.00 0.00 C HETATM 4 C3 UNL 1 8.372 -4.266 0.395 1.00 0.00 C HETATM 5 C4 UNL 1 9.394 -5.228 0.806 1.00 0.00 C HETATM 6 C5 UNL 1 9.807 -6.319 -0.105 1.00 0.00 C HETATM 7 C6 UNL 1 9.042 -5.893 2.148 1.00 0.00 C HETATM 8 C7 UNL 1 7.505 -2.273 -0.739 1.00 0.00 C HETATM 9 O1 UNL 1 7.007 -2.029 -1.870 1.00 0.00 O HETATM 10 N2 UNL 1 7.083 -1.583 0.418 1.00 0.00 N HETATM 11 C8 UNL 1 6.068 -0.581 0.359 1.00 0.00 C HETATM 12 C9 UNL 1 4.945 -0.801 1.282 1.00 0.00 C HETATM 13 O2 UNL 1 5.256 -0.911 2.541 1.00 0.00 O HETATM 14 N3 UNL 1 3.582 -0.906 0.995 1.00 0.00 N HETATM 15 C10 UNL 1 2.932 -1.791 0.023 1.00 0.00 C HETATM 16 C11 UNL 1 3.634 -3.117 -0.036 1.00 0.00 C HETATM 17 C12 UNL 1 2.983 -3.993 -1.023 1.00 0.00 C HETATM 18 N4 UNL 1 3.493 -5.337 -1.188 1.00 0.00 N HETATM 19 O3 UNL 1 2.009 -3.680 -1.753 1.00 0.00 O HETATM 20 C13 UNL 1 1.511 -2.011 0.459 1.00 0.00 C HETATM 21 O4 UNL 1 1.399 -2.046 1.746 1.00 0.00 O HETATM 22 N5 UNL 1 0.381 -2.173 -0.315 1.00 0.00 N HETATM 23 C14 UNL 1 -0.180 -1.263 -1.315 1.00 0.00 C HETATM 24 C15 UNL 1 -1.346 -1.792 -2.064 1.00 0.00 C HETATM 25 O5 UNL 1 -1.330 -1.345 -3.306 1.00 0.00 O HETATM 26 N6 UNL 1 -2.405 -2.628 -1.748 1.00 0.00 N HETATM 27 C16 UNL 1 -3.588 -2.471 -0.895 1.00 0.00 C HETATM 28 C17 UNL 1 -4.482 -1.494 -1.537 1.00 0.00 C HETATM 29 O6 UNL 1 -3.828 -0.482 -2.028 1.00 0.00 O HETATM 30 N7 UNL 1 -5.847 -1.478 -1.703 1.00 0.00 N HETATM 31 C18 UNL 1 -6.871 -1.810 -0.743 1.00 0.00 C HETATM 32 C19 UNL 1 -7.862 -2.627 -1.457 1.00 0.00 C HETATM 33 O7 UNL 1 -8.569 -1.931 -2.291 1.00 0.00 O HETATM 34 N8 UNL 1 -8.168 -3.979 -1.403 1.00 0.00 N HETATM 35 C20 UNL 1 -8.587 -4.887 -0.416 1.00 0.00 C HETATM 36 C21 UNL 1 -8.579 -4.497 0.994 1.00 0.00 C HETATM 37 O8 UNL 1 -8.280 -3.456 1.550 1.00 0.00 O HETATM 38 O9 UNL 1 -9.001 -5.531 1.867 1.00 0.00 O HETATM 39 C22 UNL 1 -8.057 -6.255 -0.641 1.00 0.00 C HETATM 40 C23 UNL 1 -8.971 -7.273 -0.873 1.00 0.00 C HETATM 41 C24 UNL 1 -8.616 -8.589 -1.026 1.00 0.00 C HETATM 42 O10 UNL 1 -9.599 -9.534 -1.252 1.00 0.00 O HETATM 43 C25 UNL 1 -7.280 -8.900 -0.944 1.00 0.00 C HETATM 44 C26 UNL 1 -6.304 -7.958 -0.718 1.00 0.00 C HETATM 45 O11 UNL 1 -5.018 -8.391 -0.667 1.00 0.00 O HETATM 46 C27 UNL 1 -6.694 -6.612 -0.565 1.00 0.00 C HETATM 47 C28 UNL 1 -5.562 -5.671 -0.294 1.00 0.00 C HETATM 48 C29 UNL 1 -5.170 -4.528 -0.959 1.00 0.00 C HETATM 49 C30 UNL 1 -4.153 -3.777 -0.443 1.00 0.00 C HETATM 50 C31 UNL 1 -3.527 -4.213 0.760 1.00 0.00 C HETATM 51 C32 UNL 1 -3.907 -5.354 1.424 1.00 0.00 C HETATM 52 C33 UNL 1 -4.938 -6.122 0.922 1.00 0.00 C HETATM 53 O12 UNL 1 -5.245 -7.201 1.623 1.00 0.00 O HETATM 54 C34 UNL 1 -7.490 -0.480 -0.244 1.00 0.00 C HETATM 55 O13 UNL 1 -8.234 -0.112 -1.346 1.00 0.00 O HETATM 56 C35 UNL 1 -6.351 0.450 0.197 1.00 0.00 C HETATM 57 C36 UNL 1 -5.866 1.443 -0.616 1.00 0.00 C HETATM 58 C37 UNL 1 -4.643 2.117 -0.277 1.00 0.00 C HETATM 59 C38 UNL 1 -3.962 1.785 0.832 1.00 0.00 C HETATM 60 C39 UNL 1 -4.444 0.830 1.647 1.00 0.00 C HETATM 61 CL1 UNL 1 -3.829 0.253 3.262 1.00 0.00 CL HETATM 62 C40 UNL 1 -5.662 0.132 1.344 1.00 0.00 C HETATM 63 O14 UNL 1 -2.697 2.451 1.062 1.00 0.00 O HETATM 64 C41 UNL 1 -1.547 1.895 0.350 1.00 0.00 C HETATM 65 C42 UNL 1 -1.419 0.608 -0.120 1.00 0.00 C HETATM 66 C43 UNL 1 -0.261 0.179 -0.834 1.00 0.00 C HETATM 67 C44 UNL 1 0.778 1.078 -1.055 1.00 0.00 C HETATM 68 C45 UNL 1 0.617 2.347 -0.549 1.00 0.00 C HETATM 69 C46 UNL 1 -0.497 2.791 0.132 1.00 0.00 C HETATM 70 O15 UNL 1 -0.588 4.094 0.587 1.00 0.00 O HETATM 71 C47 UNL 1 -0.111 4.620 1.765 1.00 0.00 C HETATM 72 O16 UNL 1 -1.220 4.782 2.623 1.00 0.00 O HETATM 73 C48 UNL 1 -0.903 5.364 3.819 1.00 0.00 C HETATM 74 C49 UNL 1 -1.905 6.456 4.123 1.00 0.00 C HETATM 75 O17 UNL 1 -1.644 7.101 5.329 1.00 0.00 O HETATM 76 C50 UNL 1 0.514 5.764 4.021 1.00 0.00 C HETATM 77 O18 UNL 1 1.251 4.701 4.579 1.00 0.00 O HETATM 78 C51 UNL 1 1.230 6.320 2.840 1.00 0.00 C HETATM 79 O19 UNL 1 1.422 7.687 3.024 1.00 0.00 O HETATM 80 C52 UNL 1 0.451 6.018 1.583 1.00 0.00 C HETATM 81 O20 UNL 1 1.142 6.206 0.416 1.00 0.00 O HETATM 82 C53 UNL 1 0.592 7.204 -0.351 1.00 0.00 C HETATM 83 C54 UNL 1 1.510 8.341 -0.682 1.00 0.00 C HETATM 84 C55 UNL 1 0.952 9.055 -1.905 1.00 0.00 C HETATM 85 C56 UNL 1 1.561 8.498 -3.180 1.00 0.00 C HETATM 86 N9 UNL 1 1.286 10.465 -1.843 1.00 0.00 N HETATM 87 C57 UNL 1 -0.548 8.867 -2.005 1.00 0.00 C HETATM 88 O21 UNL 1 -1.224 9.438 -0.937 1.00 0.00 O HETATM 89 C58 UNL 1 -0.833 7.387 -2.149 1.00 0.00 C HETATM 90 C59 UNL 1 -2.169 7.074 -1.516 1.00 0.00 C HETATM 91 O22 UNL 1 0.179 6.623 -1.558 1.00 0.00 O HETATM 92 O23 UNL 1 1.649 3.407 -0.633 1.00 0.00 O HETATM 93 C60 UNL 1 2.999 2.897 -0.323 1.00 0.00 C HETATM 94 C61 UNL 1 3.313 2.666 0.957 1.00 0.00 C HETATM 95 C62 UNL 1 4.573 2.092 1.335 1.00 0.00 C HETATM 96 C63 UNL 1 5.466 1.784 0.347 1.00 0.00 C HETATM 97 C64 UNL 1 5.167 2.042 -0.964 1.00 0.00 C HETATM 98 C65 UNL 1 3.889 2.617 -1.293 1.00 0.00 C HETATM 99 CL2 UNL 1 3.789 2.924 -3.081 1.00 0.00 CL HETATM 100 C66 UNL 1 6.663 0.845 0.637 1.00 0.00 C HETATM 101 O24 UNL 1 7.169 0.765 1.884 1.00 0.00 O HETATM 102 H1 UNL 1 10.108 -5.336 -2.716 1.00 0.00 H HETATM 103 H2 UNL 1 10.854 -4.118 -1.517 1.00 0.00 H HETATM 104 H3 UNL 1 10.521 -3.621 -3.180 1.00 0.00 H HETATM 105 H4 UNL 1 8.460 -3.109 -2.736 1.00 0.00 H HETATM 106 H5 UNL 1 9.504 -2.707 -0.398 1.00 0.00 H HETATM 107 H6 UNL 1 7.417 -4.895 0.223 1.00 0.00 H HETATM 108 H7 UNL 1 8.108 -3.677 1.344 1.00 0.00 H HETATM 109 H8 UNL 1 10.366 -4.666 1.074 1.00 0.00 H HETATM 110 H9 UNL 1 9.811 -7.333 0.440 1.00 0.00 H HETATM 111 H10 UNL 1 10.840 -6.256 -0.491 1.00 0.00 H HETATM 112 H11 UNL 1 9.074 -6.479 -0.912 1.00 0.00 H HETATM 113 H12 UNL 1 9.953 -6.154 2.719 1.00 0.00 H HETATM 114 H13 UNL 1 8.512 -6.861 1.974 1.00 0.00 H HETATM 115 H14 UNL 1 8.404 -5.265 2.767 1.00 0.00 H HETATM 116 H15 UNL 1 7.526 -1.799 1.340 1.00 0.00 H HETATM 117 H16 UNL 1 5.725 -0.512 -0.704 1.00 0.00 H HETATM 118 H17 UNL 1 2.935 -0.266 1.559 1.00 0.00 H HETATM 119 H18 UNL 1 2.946 -1.345 -0.991 1.00 0.00 H HETATM 120 H19 UNL 1 3.620 -3.611 0.958 1.00 0.00 H HETATM 121 H20 UNL 1 4.665 -2.918 -0.395 1.00 0.00 H HETATM 122 H21 UNL 1 4.488 -5.546 -0.995 1.00 0.00 H HETATM 123 H22 UNL 1 2.872 -6.101 -1.499 1.00 0.00 H HETATM 124 H23 UNL 1 -0.181 -3.067 -0.199 1.00 0.00 H HETATM 125 H24 UNL 1 0.613 -1.418 -2.114 1.00 0.00 H HETATM 126 H25 UNL 1 -2.452 -3.634 -2.185 1.00 0.00 H HETATM 127 H26 UNL 1 -3.213 -1.980 0.076 1.00 0.00 H HETATM 128 H27 UNL 1 -6.223 -1.178 -2.703 1.00 0.00 H HETATM 129 H28 UNL 1 -6.394 -2.222 0.126 1.00 0.00 H HETATM 130 H29 UNL 1 -8.065 -4.476 -2.368 1.00 0.00 H HETATM 131 H30 UNL 1 -9.728 -4.951 -0.611 1.00 0.00 H HETATM 132 H31 UNL 1 -8.268 -5.962 2.448 1.00 0.00 H HETATM 133 H32 UNL 1 -10.028 -7.021 -0.937 1.00 0.00 H HETATM 134 H33 UNL 1 -9.844 -9.724 -2.223 1.00 0.00 H HETATM 135 H34 UNL 1 -7.018 -9.965 -1.068 1.00 0.00 H HETATM 136 H35 UNL 1 -4.169 -7.901 -0.577 1.00 0.00 H HETATM 137 H36 UNL 1 -5.610 -4.243 -1.990 1.00 0.00 H HETATM 138 H37 UNL 1 -2.686 -3.609 1.165 1.00 0.00 H HETATM 139 H38 UNL 1 -3.384 -5.633 2.347 1.00 0.00 H HETATM 140 H39 UNL 1 -5.474 -7.936 2.076 1.00 0.00 H HETATM 141 H40 UNL 1 -8.268 -0.636 0.524 1.00 0.00 H HETATM 142 H41 UNL 1 -8.891 0.586 -1.179 1.00 0.00 H HETATM 143 H42 UNL 1 -6.230 1.918 -1.560 1.00 0.00 H HETATM 144 H43 UNL 1 -4.435 2.930 -1.046 1.00 0.00 H HETATM 145 H44 UNL 1 -5.857 -0.596 2.183 1.00 0.00 H HETATM 146 H45 UNL 1 -2.204 -0.157 0.158 1.00 0.00 H HETATM 147 H46 UNL 1 1.700 0.843 -1.694 1.00 0.00 H HETATM 148 H47 UNL 1 0.634 3.976 2.228 1.00 0.00 H HETATM 149 H48 UNL 1 -1.112 4.568 4.605 1.00 0.00 H HETATM 150 H49 UNL 1 -2.936 6.011 4.241 1.00 0.00 H HETATM 151 H50 UNL 1 -1.995 7.188 3.302 1.00 0.00 H HETATM 152 H51 UNL 1 -2.199 7.905 5.403 1.00 0.00 H HETATM 153 H52 UNL 1 0.504 6.536 4.850 1.00 0.00 H HETATM 154 H53 UNL 1 1.070 4.626 5.555 1.00 0.00 H HETATM 155 H54 UNL 1 2.238 5.844 2.741 1.00 0.00 H HETATM 156 H55 UNL 1 2.232 7.780 3.594 1.00 0.00 H HETATM 157 H56 UNL 1 -0.402 6.763 1.586 1.00 0.00 H HETATM 158 H57 UNL 1 -0.279 7.627 0.198 1.00 0.00 H HETATM 159 H58 UNL 1 1.579 9.095 0.124 1.00 0.00 H HETATM 160 H59 UNL 1 2.553 8.010 -0.937 1.00 0.00 H HETATM 161 H60 UNL 1 1.897 7.449 -3.047 1.00 0.00 H HETATM 162 H61 UNL 1 2.395 9.166 -3.476 1.00 0.00 H HETATM 163 H62 UNL 1 0.817 8.563 -3.992 1.00 0.00 H HETATM 164 H63 UNL 1 1.421 10.816 -0.876 1.00 0.00 H HETATM 165 H64 UNL 1 2.040 10.715 -2.510 1.00 0.00 H HETATM 166 H65 UNL 1 -0.899 9.363 -2.930 1.00 0.00 H HETATM 167 H66 UNL 1 -2.147 9.636 -1.246 1.00 0.00 H HETATM 168 H67 UNL 1 -0.861 7.148 -3.216 1.00 0.00 H HETATM 169 H68 UNL 1 -2.216 7.499 -0.474 1.00 0.00 H HETATM 170 H69 UNL 1 -2.960 7.531 -2.146 1.00 0.00 H HETATM 171 H70 UNL 1 -2.317 5.982 -1.514 1.00 0.00 H HETATM 172 H71 UNL 1 2.736 2.900 1.915 1.00 0.00 H HETATM 173 H72 UNL 1 4.607 2.011 2.458 1.00 0.00 H HETATM 174 H73 UNL 1 5.725 1.943 -1.936 1.00 0.00 H HETATM 175 H74 UNL 1 7.560 1.023 0.040 1.00 0.00 H HETATM 176 H75 UNL 1 7.809 1.471 2.144 1.00 0.00 H CONECT 1 2 102 103 104 CONECT 2 3 105 CONECT 3 4 8 106 CONECT 4 5 107 108 CONECT 5 6 7 109 CONECT 6 110 111 112 CONECT 7 113 114 115 CONECT 8 9 9 10 CONECT 10 11 116 CONECT 11 12 100 117 CONECT 12 13 13 14 CONECT 14 15 118 CONECT 15 16 20 119 CONECT 16 17 120 121 CONECT 17 18 19 19 CONECT 18 122 123 CONECT 20 21 21 22 CONECT 22 23 124 CONECT 23 24 66 125 CONECT 24 25 25 26 CONECT 26 27 126 CONECT 27 28 49 127 CONECT 28 29 29 30 CONECT 30 31 128 CONECT 31 32 54 129 CONECT 32 33 33 34 CONECT 34 35 130 CONECT 35 36 39 131 CONECT 36 37 37 38 CONECT 38 132 CONECT 39 40 40 46 CONECT 40 41 133 CONECT 41 42 43 43 CONECT 42 134 CONECT 43 44 135 CONECT 44 45 46 46 CONECT 45 136 CONECT 46 47 CONECT 47 48 48 52 CONECT 48 49 137 CONECT 49 50 50 CONECT 50 51 138 CONECT 51 52 52 139 CONECT 52 53 CONECT 53 140 CONECT 54 55 56 141 CONECT 55 142 CONECT 56 57 57 62 CONECT 57 58 143 CONECT 58 59 59 144 CONECT 59 60 63 CONECT 60 61 62 62 CONECT 62 145 CONECT 63 64 CONECT 64 65 65 69 CONECT 65 66 146 CONECT 66 67 67 CONECT 67 68 147 CONECT 68 69 69 92 CONECT 69 70 CONECT 70 71 CONECT 71 72 80 148 CONECT 72 73 CONECT 73 74 76 149 CONECT 74 75 150 151 CONECT 75 152 CONECT 76 77 78 153 CONECT 77 154 CONECT 78 79 80 155 CONECT 79 156 CONECT 80 81 157 CONECT 81 82 CONECT 82 83 91 158 CONECT 83 84 159 160 CONECT 84 85 86 87 CONECT 85 161 162 163 CONECT 86 164 165 CONECT 87 88 89 166 CONECT 88 167 CONECT 89 90 91 168 CONECT 90 169 170 171 CONECT 92 93 CONECT 93 94 94 98 CONECT 94 95 172 CONECT 95 96 96 173 CONECT 96 97 100 CONECT 97 98 98 174 CONECT 98 99 CONECT 100 101 175 CONECT 101 176 END