COMPND HMDB0267179 HETATM 1 C1 UNL 1 -15.048 0.687 -2.916 1.00 0.00 C HETATM 2 C2 UNL 1 -14.569 1.042 -1.542 1.00 0.00 C HETATM 3 C3 UNL 1 -15.613 0.628 -0.489 1.00 0.00 C HETATM 4 C4 UNL 1 -15.014 1.031 0.845 1.00 0.00 C HETATM 5 C5 UNL 1 -15.897 0.600 1.997 1.00 0.00 C HETATM 6 C6 UNL 1 -15.229 1.027 3.311 1.00 0.00 C HETATM 7 O1 UNL 1 -15.900 0.631 4.425 1.00 0.00 O HETATM 8 C7 UNL 1 -13.869 0.533 3.225 1.00 0.00 C HETATM 9 C8 UNL 1 -13.264 -0.549 3.416 1.00 0.00 C HETATM 10 C9 UNL 1 -12.611 -1.728 3.625 1.00 0.00 C HETATM 11 C10 UNL 1 -11.304 -1.821 3.264 1.00 0.00 C HETATM 12 C11 UNL 1 -10.737 -0.560 2.659 1.00 0.00 C HETATM 13 C12 UNL 1 -10.705 -0.893 1.215 1.00 0.00 C HETATM 14 C13 UNL 1 -9.734 -0.846 0.440 1.00 0.00 C HETATM 15 C14 UNL 1 -8.368 -0.428 0.793 1.00 0.00 C HETATM 16 C15 UNL 1 -7.516 -0.456 -0.192 1.00 0.00 C HETATM 17 C16 UNL 1 -6.105 -0.117 -0.222 1.00 0.00 C HETATM 18 O2 UNL 1 -5.847 0.956 0.587 1.00 0.00 O HETATM 19 C17 UNL 1 -5.237 -1.315 -0.001 1.00 0.00 C HETATM 20 C18 UNL 1 -5.256 -1.954 1.344 1.00 0.00 C HETATM 21 C19 UNL 1 -4.532 -1.021 2.341 1.00 0.00 C HETATM 22 C20 UNL 1 -3.122 -0.836 1.791 1.00 0.00 C HETATM 23 O3 UNL 1 -2.270 -1.671 2.142 1.00 0.00 O HETATM 24 O4 UNL 1 -2.822 0.173 0.956 1.00 0.00 O HETATM 25 C21 UNL 1 -1.550 0.399 0.355 1.00 0.00 C HETATM 26 C22 UNL 1 -1.042 1.765 0.599 1.00 0.00 C HETATM 27 O5 UNL 1 0.151 2.034 -0.031 1.00 0.00 O HETATM 28 C23 UNL 1 1.382 1.357 0.068 1.00 0.00 C HETATM 29 O6 UNL 1 1.404 0.380 0.781 1.00 0.00 O HETATM 30 C24 UNL 1 2.482 1.912 -0.695 1.00 0.00 C HETATM 31 C25 UNL 1 3.719 1.086 -0.693 1.00 0.00 C HETATM 32 C26 UNL 1 4.210 0.824 0.674 1.00 0.00 C HETATM 33 C27 UNL 1 5.564 0.112 0.731 1.00 0.00 C HETATM 34 C28 UNL 1 6.590 1.084 0.216 1.00 0.00 C HETATM 35 C29 UNL 1 7.981 0.613 0.160 1.00 0.00 C HETATM 36 C30 UNL 1 8.356 -0.471 -0.779 1.00 0.00 C HETATM 37 C31 UNL 1 8.138 -0.121 -2.225 1.00 0.00 C HETATM 38 C32 UNL 1 8.705 1.093 -2.726 1.00 0.00 C HETATM 39 C33 UNL 1 10.046 1.579 -2.875 1.00 0.00 C HETATM 40 C34 UNL 1 11.044 0.995 -3.767 1.00 0.00 C HETATM 41 C35 UNL 1 11.660 -0.309 -3.719 1.00 0.00 C HETATM 42 C36 UNL 1 12.541 -0.682 -2.583 1.00 0.00 C HETATM 43 C37 UNL 1 11.950 -0.861 -1.251 1.00 0.00 C HETATM 44 C38 UNL 1 12.940 -1.158 -0.134 1.00 0.00 C HETATM 45 C39 UNL 1 13.899 -0.000 0.083 1.00 0.00 C HETATM 46 C40 UNL 1 14.801 -0.396 1.234 1.00 0.00 C HETATM 47 C41 UNL 1 15.555 -1.631 0.881 1.00 0.00 C HETATM 48 C42 UNL 1 15.640 0.747 1.735 1.00 0.00 C HETATM 49 C43 UNL 1 14.662 1.832 2.198 1.00 0.00 C HETATM 50 C44 UNL 1 -1.718 0.148 -1.167 1.00 0.00 C HETATM 51 O7 UNL 1 -2.079 -1.171 -1.338 1.00 0.00 O HETATM 52 P1 UNL 1 -2.483 -1.536 -2.908 1.00 0.00 P HETATM 53 O8 UNL 1 -2.632 -3.062 -3.028 1.00 0.00 O HETATM 54 O9 UNL 1 -4.056 -0.907 -3.161 1.00 0.00 O HETATM 55 O10 UNL 1 -1.433 -0.979 -4.075 1.00 0.00 O HETATM 56 H1 UNL 1 -14.141 0.783 -3.585 1.00 0.00 H HETATM 57 H2 UNL 1 -15.432 -0.359 -2.876 1.00 0.00 H HETATM 58 H3 UNL 1 -15.796 1.436 -3.236 1.00 0.00 H HETATM 59 H4 UNL 1 -14.305 2.093 -1.415 1.00 0.00 H HETATM 60 H5 UNL 1 -13.632 0.463 -1.331 1.00 0.00 H HETATM 61 H6 UNL 1 -15.885 -0.414 -0.551 1.00 0.00 H HETATM 62 H7 UNL 1 -16.460 1.352 -0.665 1.00 0.00 H HETATM 63 H8 UNL 1 -14.820 2.118 0.817 1.00 0.00 H HETATM 64 H9 UNL 1 -14.073 0.425 0.937 1.00 0.00 H HETATM 65 H10 UNL 1 -16.882 1.057 1.950 1.00 0.00 H HETATM 66 H11 UNL 1 -15.961 -0.499 1.990 1.00 0.00 H HETATM 67 H12 UNL 1 -15.203 2.173 3.331 1.00 0.00 H HETATM 68 H13 UNL 1 -15.270 0.567 5.180 1.00 0.00 H HETATM 69 H14 UNL 1 -13.125 1.314 2.888 1.00 0.00 H HETATM 70 H15 UNL 1 -14.527 -1.131 3.694 1.00 0.00 H HETATM 71 H16 UNL 1 -13.010 -2.641 4.075 1.00 0.00 H HETATM 72 H17 UNL 1 -10.725 -2.679 3.382 1.00 0.00 H HETATM 73 H18 UNL 1 -9.678 -0.530 3.070 1.00 0.00 H HETATM 74 H19 UNL 1 -11.201 0.343 2.955 1.00 0.00 H HETATM 75 H20 UNL 1 -11.709 -1.233 0.772 1.00 0.00 H HETATM 76 H21 UNL 1 -9.935 -1.165 -0.637 1.00 0.00 H HETATM 77 H22 UNL 1 -8.054 -0.117 1.774 1.00 0.00 H HETATM 78 H23 UNL 1 -7.892 -0.809 -1.209 1.00 0.00 H HETATM 79 H24 UNL 1 -5.836 0.243 -1.268 1.00 0.00 H HETATM 80 H25 UNL 1 -5.288 1.643 0.171 1.00 0.00 H HETATM 81 H26 UNL 1 -4.227 -1.129 -0.369 1.00 0.00 H HETATM 82 H27 UNL 1 -5.643 -2.099 -0.714 1.00 0.00 H HETATM 83 H28 UNL 1 -4.713 -2.889 1.330 1.00 0.00 H HETATM 84 H29 UNL 1 -6.264 -2.089 1.706 1.00 0.00 H HETATM 85 H30 UNL 1 -4.445 -1.566 3.277 1.00 0.00 H HETATM 86 H31 UNL 1 -5.011 -0.063 2.471 1.00 0.00 H HETATM 87 H32 UNL 1 -0.871 -0.383 0.715 1.00 0.00 H HETATM 88 H33 UNL 1 -1.789 2.513 0.225 1.00 0.00 H HETATM 89 H34 UNL 1 -0.953 1.963 1.709 1.00 0.00 H HETATM 90 H35 UNL 1 2.778 2.948 -0.272 1.00 0.00 H HETATM 91 H36 UNL 1 2.192 2.111 -1.774 1.00 0.00 H HETATM 92 H37 UNL 1 4.467 1.509 -1.395 1.00 0.00 H HETATM 93 H38 UNL 1 3.401 0.073 -1.135 1.00 0.00 H HETATM 94 H39 UNL 1 4.383 1.805 1.172 1.00 0.00 H HETATM 95 H40 UNL 1 3.530 0.192 1.259 1.00 0.00 H HETATM 96 H41 UNL 1 5.743 -0.081 1.809 1.00 0.00 H HETATM 97 H42 UNL 1 5.560 -0.864 0.225 1.00 0.00 H HETATM 98 H43 UNL 1 6.585 1.923 1.003 1.00 0.00 H HETATM 99 H44 UNL 1 6.259 1.633 -0.692 1.00 0.00 H HETATM 100 H45 UNL 1 8.642 1.531 0.039 1.00 0.00 H HETATM 101 H46 UNL 1 8.255 0.303 1.228 1.00 0.00 H HETATM 102 H47 UNL 1 7.592 -1.312 -0.606 1.00 0.00 H HETATM 103 H48 UNL 1 9.285 -0.955 -0.527 1.00 0.00 H HETATM 104 H49 UNL 1 7.022 -0.157 -2.397 1.00 0.00 H HETATM 105 H50 UNL 1 8.515 -1.002 -2.820 1.00 0.00 H HETATM 106 H51 UNL 1 8.195 1.327 -3.758 1.00 0.00 H HETATM 107 H52 UNL 1 8.134 1.951 -2.142 1.00 0.00 H HETATM 108 H53 UNL 1 10.574 1.881 -1.921 1.00 0.00 H HETATM 109 H54 UNL 1 9.937 2.684 -3.316 1.00 0.00 H HETATM 110 H55 UNL 1 10.632 1.120 -4.850 1.00 0.00 H HETATM 111 H56 UNL 1 11.924 1.786 -3.880 1.00 0.00 H HETATM 112 H57 UNL 1 10.819 -1.086 -3.776 1.00 0.00 H HETATM 113 H58 UNL 1 12.212 -0.478 -4.687 1.00 0.00 H HETATM 114 H59 UNL 1 13.428 0.009 -2.579 1.00 0.00 H HETATM 115 H60 UNL 1 13.019 -1.686 -2.868 1.00 0.00 H HETATM 116 H61 UNL 1 11.367 0.018 -0.956 1.00 0.00 H HETATM 117 H62 UNL 1 11.284 -1.812 -1.228 1.00 0.00 H HETATM 118 H63 UNL 1 13.472 -2.086 -0.332 1.00 0.00 H HETATM 119 H64 UNL 1 12.393 -1.279 0.837 1.00 0.00 H HETATM 120 H65 UNL 1 14.440 0.285 -0.836 1.00 0.00 H HETATM 121 H66 UNL 1 13.318 0.915 0.387 1.00 0.00 H HETATM 122 H67 UNL 1 14.097 -0.662 2.083 1.00 0.00 H HETATM 123 H68 UNL 1 16.623 -1.485 1.201 1.00 0.00 H HETATM 124 H69 UNL 1 15.538 -1.824 -0.195 1.00 0.00 H HETATM 125 H70 UNL 1 15.149 -2.506 1.423 1.00 0.00 H HETATM 126 H71 UNL 1 16.329 1.129 0.969 1.00 0.00 H HETATM 127 H72 UNL 1 16.190 0.354 2.627 1.00 0.00 H HETATM 128 H73 UNL 1 14.694 2.630 1.446 1.00 0.00 H HETATM 129 H74 UNL 1 15.002 2.260 3.183 1.00 0.00 H HETATM 130 H75 UNL 1 13.642 1.457 2.345 1.00 0.00 H HETATM 131 H76 UNL 1 -2.547 0.795 -1.498 1.00 0.00 H HETATM 132 H77 UNL 1 -0.796 0.446 -1.698 1.00 0.00 H HETATM 133 H78 UNL 1 -4.727 -1.572 -2.822 1.00 0.00 H HETATM 134 H79 UNL 1 -1.651 -0.070 -4.407 1.00 0.00 H CONECT 1 2 56 57 58 CONECT 2 3 59 60 CONECT 3 4 61 62 CONECT 4 5 63 64 CONECT 5 6 65 66 CONECT 6 7 8 67 CONECT 7 68 CONECT 8 9 9 69 CONECT 9 10 70 CONECT 10 11 11 71 CONECT 11 12 72 CONECT 12 13 73 74 CONECT 13 14 14 75 CONECT 14 15 76 CONECT 15 16 16 77 CONECT 16 17 78 CONECT 17 18 19 79 CONECT 18 80 CONECT 19 20 81 82 CONECT 20 21 83 84 CONECT 21 22 85 86 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 50 87 CONECT 26 27 88 89 CONECT 27 28 CONECT 28 29 29 30 CONECT 30 31 90 91 CONECT 31 32 92 93 CONECT 32 33 94 95 CONECT 33 34 96 97 CONECT 34 35 98 99 CONECT 35 36 100 101 CONECT 36 37 102 103 CONECT 37 38 104 105 CONECT 38 39 106 107 CONECT 39 40 108 109 CONECT 40 41 110 111 CONECT 41 42 112 113 CONECT 42 43 114 115 CONECT 43 44 116 117 CONECT 44 45 118 119 CONECT 45 46 120 121 CONECT 46 47 48 122 CONECT 47 123 124 125 CONECT 48 49 126 127 CONECT 49 128 129 130 CONECT 50 51 131 132 CONECT 51 52 CONECT 52 53 53 54 55 CONECT 54 133 CONECT 55 134 END