COMPND HMDB0299843 HETATM 1 C1 UNL 1 14.217 4.887 0.832 1.00 0.00 C HETATM 2 C2 UNL 1 13.990 4.077 2.064 1.00 0.00 C HETATM 3 C3 UNL 1 13.760 2.600 1.773 1.00 0.00 C HETATM 4 C4 UNL 1 12.558 2.388 0.895 1.00 0.00 C HETATM 5 C5 UNL 1 12.307 0.932 0.594 1.00 0.00 C HETATM 6 C6 UNL 1 13.431 0.267 -0.124 1.00 0.00 C HETATM 7 O1 UNL 1 13.636 0.913 -1.341 1.00 0.00 O HETATM 8 C7 UNL 1 13.242 -1.186 -0.347 1.00 0.00 C HETATM 9 C8 UNL 1 12.066 -1.796 -0.322 1.00 0.00 C HETATM 10 C9 UNL 1 12.010 -3.215 -0.555 1.00 0.00 C HETATM 11 C10 UNL 1 10.882 -3.878 -0.543 1.00 0.00 C HETATM 12 C11 UNL 1 9.610 -3.241 -0.299 1.00 0.00 C HETATM 13 C12 UNL 1 8.481 -3.948 -0.295 1.00 0.00 C HETATM 14 C13 UNL 1 7.211 -3.304 -0.050 1.00 0.00 C HETATM 15 C14 UNL 1 6.103 -4.047 -0.052 1.00 0.00 C HETATM 16 C15 UNL 1 4.741 -3.533 0.180 1.00 0.00 C HETATM 17 O2 UNL 1 3.871 -3.756 -0.897 1.00 0.00 O HETATM 18 C16 UNL 1 4.694 -2.078 0.610 1.00 0.00 C HETATM 19 O3 UNL 1 5.072 -1.332 -0.494 1.00 0.00 O HETATM 20 C17 UNL 1 3.240 -1.847 1.005 1.00 0.00 C HETATM 21 C18 UNL 1 2.925 -0.492 1.486 1.00 0.00 C HETATM 22 C19 UNL 1 3.214 0.587 0.521 1.00 0.00 C HETATM 23 C20 UNL 1 2.480 0.444 -0.747 1.00 0.00 C HETATM 24 O4 UNL 1 2.483 1.488 -1.502 1.00 0.00 O HETATM 25 O5 UNL 1 1.813 -0.677 -1.181 1.00 0.00 O HETATM 26 C21 UNL 1 1.133 -0.762 -2.406 1.00 0.00 C HETATM 27 C22 UNL 1 1.795 -1.832 -3.297 1.00 0.00 C HETATM 28 O6 UNL 1 3.103 -1.435 -3.493 1.00 0.00 O HETATM 29 C23 UNL 1 -0.270 -1.199 -2.189 1.00 0.00 C HETATM 30 O7 UNL 1 -0.992 -0.299 -1.409 1.00 0.00 O HETATM 31 C24 UNL 1 -1.269 1.003 -1.701 1.00 0.00 C HETATM 32 O8 UNL 1 -0.849 1.509 -2.762 1.00 0.00 O HETATM 33 C25 UNL 1 -2.073 1.819 -0.765 1.00 0.00 C HETATM 34 C26 UNL 1 -3.528 1.672 -1.218 1.00 0.00 C HETATM 35 C27 UNL 1 -3.875 0.223 -1.167 1.00 0.00 C HETATM 36 C28 UNL 1 -5.287 -0.016 -1.613 1.00 0.00 C HETATM 37 C29 UNL 1 -6.276 0.673 -0.717 1.00 0.00 C HETATM 38 C30 UNL 1 -7.657 0.359 -1.276 1.00 0.00 C HETATM 39 C31 UNL 1 -7.945 -1.076 -1.347 1.00 0.00 C HETATM 40 C32 UNL 1 -7.894 -1.983 -0.223 1.00 0.00 C HETATM 41 C33 UNL 1 -8.740 -1.978 0.932 1.00 0.00 C HETATM 42 C34 UNL 1 -8.925 -1.003 1.978 1.00 0.00 C HETATM 43 C35 UNL 1 -9.468 0.351 1.688 1.00 0.00 C HETATM 44 C36 UNL 1 -10.807 0.281 0.974 1.00 0.00 C HETATM 45 C37 UNL 1 -11.305 1.656 0.722 1.00 0.00 C HETATM 46 C38 UNL 1 -12.627 1.690 -0.005 1.00 0.00 C HETATM 47 C39 UNL 1 -13.748 1.007 0.694 1.00 0.00 C HETATM 48 C40 UNL 1 -14.079 1.574 2.054 1.00 0.00 C HETATM 49 C41 UNL 1 -14.479 3.051 1.929 1.00 0.00 C HETATM 50 C42 UNL 1 -15.362 0.863 2.497 1.00 0.00 C HETATM 51 H1 UNL 1 14.571 4.274 -0.039 1.00 0.00 H HETATM 52 H2 UNL 1 14.965 5.680 1.030 1.00 0.00 H HETATM 53 H3 UNL 1 13.296 5.409 0.472 1.00 0.00 H HETATM 54 H4 UNL 1 13.119 4.436 2.647 1.00 0.00 H HETATM 55 H5 UNL 1 14.929 4.114 2.683 1.00 0.00 H HETATM 56 H6 UNL 1 14.661 2.127 1.364 1.00 0.00 H HETATM 57 H7 UNL 1 13.575 2.123 2.779 1.00 0.00 H HETATM 58 H8 UNL 1 12.590 3.018 -0.020 1.00 0.00 H HETATM 59 H9 UNL 1 11.655 2.762 1.457 1.00 0.00 H HETATM 60 H10 UNL 1 12.072 0.452 1.564 1.00 0.00 H HETATM 61 H11 UNL 1 11.362 0.912 -0.015 1.00 0.00 H HETATM 62 H12 UNL 1 14.377 0.382 0.447 1.00 0.00 H HETATM 63 H13 UNL 1 12.733 1.249 -1.633 1.00 0.00 H HETATM 64 H14 UNL 1 14.115 -1.817 -0.547 1.00 0.00 H HETATM 65 H15 UNL 1 11.176 -1.237 -0.132 1.00 0.00 H HETATM 66 H16 UNL 1 12.954 -3.792 -0.753 1.00 0.00 H HETATM 67 H17 UNL 1 10.917 -4.970 -0.729 1.00 0.00 H HETATM 68 H18 UNL 1 9.492 -2.194 -0.108 1.00 0.00 H HETATM 69 H19 UNL 1 8.558 -5.004 -0.479 1.00 0.00 H HETATM 70 H20 UNL 1 7.121 -2.246 0.138 1.00 0.00 H HETATM 71 H21 UNL 1 6.263 -5.125 -0.247 1.00 0.00 H HETATM 72 H22 UNL 1 4.310 -4.170 1.010 1.00 0.00 H HETATM 73 H23 UNL 1 4.331 -3.773 -1.774 1.00 0.00 H HETATM 74 H24 UNL 1 5.385 -1.906 1.436 1.00 0.00 H HETATM 75 H25 UNL 1 4.975 -1.877 -1.311 1.00 0.00 H HETATM 76 H26 UNL 1 2.644 -2.241 0.165 1.00 0.00 H HETATM 77 H27 UNL 1 3.005 -2.576 1.863 1.00 0.00 H HETATM 78 H28 UNL 1 1.819 -0.412 1.741 1.00 0.00 H HETATM 79 H29 UNL 1 3.433 -0.339 2.477 1.00 0.00 H HETATM 80 H30 UNL 1 2.846 1.547 0.982 1.00 0.00 H HETATM 81 H31 UNL 1 4.315 0.651 0.369 1.00 0.00 H HETATM 82 H32 UNL 1 1.164 0.210 -2.928 1.00 0.00 H HETATM 83 H33 UNL 1 1.698 -2.808 -2.783 1.00 0.00 H HETATM 84 H34 UNL 1 1.310 -1.827 -4.297 1.00 0.00 H HETATM 85 H35 UNL 1 3.174 -0.758 -4.197 1.00 0.00 H HETATM 86 H36 UNL 1 -0.301 -2.183 -1.625 1.00 0.00 H HETATM 87 H37 UNL 1 -0.830 -1.331 -3.153 1.00 0.00 H HETATM 88 H38 UNL 1 -1.974 1.398 0.250 1.00 0.00 H HETATM 89 H39 UNL 1 -1.767 2.895 -0.769 1.00 0.00 H HETATM 90 H40 UNL 1 -4.209 2.328 -0.678 1.00 0.00 H HETATM 91 H41 UNL 1 -3.542 1.978 -2.301 1.00 0.00 H HETATM 92 H42 UNL 1 -3.682 -0.190 -0.145 1.00 0.00 H HETATM 93 H43 UNL 1 -3.233 -0.379 -1.872 1.00 0.00 H HETATM 94 H44 UNL 1 -5.355 0.375 -2.669 1.00 0.00 H HETATM 95 H45 UNL 1 -5.524 -1.108 -1.607 1.00 0.00 H HETATM 96 H46 UNL 1 -6.184 0.310 0.313 1.00 0.00 H HETATM 97 H47 UNL 1 -6.159 1.763 -0.700 1.00 0.00 H HETATM 98 H48 UNL 1 -8.417 0.981 -0.868 1.00 0.00 H HETATM 99 H49 UNL 1 -7.540 0.697 -2.385 1.00 0.00 H HETATM 100 H50 UNL 1 -9.029 -1.149 -1.764 1.00 0.00 H HETATM 101 H51 UNL 1 -7.377 -1.537 -2.240 1.00 0.00 H HETATM 102 H52 UNL 1 -7.884 -3.071 -0.687 1.00 0.00 H HETATM 103 H53 UNL 1 -6.788 -2.029 0.187 1.00 0.00 H HETATM 104 H54 UNL 1 -8.485 -2.979 1.511 1.00 0.00 H HETATM 105 H55 UNL 1 -9.821 -2.338 0.573 1.00 0.00 H HETATM 106 H56 UNL 1 -7.881 -0.793 2.431 1.00 0.00 H HETATM 107 H57 UNL 1 -9.449 -1.430 2.897 1.00 0.00 H HETATM 108 H58 UNL 1 -9.662 0.832 2.724 1.00 0.00 H HETATM 109 H59 UNL 1 -8.718 1.004 1.270 1.00 0.00 H HETATM 110 H60 UNL 1 -10.663 -0.345 0.077 1.00 0.00 H HETATM 111 H61 UNL 1 -11.469 -0.307 1.656 1.00 0.00 H HETATM 112 H62 UNL 1 -10.537 2.230 0.178 1.00 0.00 H HETATM 113 H63 UNL 1 -11.414 2.173 1.720 1.00 0.00 H HETATM 114 H64 UNL 1 -12.473 1.166 -0.982 1.00 0.00 H HETATM 115 H65 UNL 1 -12.899 2.724 -0.216 1.00 0.00 H HETATM 116 H66 UNL 1 -13.689 -0.092 0.728 1.00 0.00 H HETATM 117 H67 UNL 1 -14.671 1.211 0.069 1.00 0.00 H HETATM 118 H68 UNL 1 -13.291 1.501 2.796 1.00 0.00 H HETATM 119 H69 UNL 1 -15.007 3.207 0.956 1.00 0.00 H HETATM 120 H70 UNL 1 -15.103 3.376 2.790 1.00 0.00 H HETATM 121 H71 UNL 1 -13.591 3.714 1.920 1.00 0.00 H HETATM 122 H72 UNL 1 -16.071 0.755 1.672 1.00 0.00 H HETATM 123 H73 UNL 1 -15.036 -0.151 2.837 1.00 0.00 H HETATM 124 H74 UNL 1 -15.800 1.365 3.380 1.00 0.00 H CONECT 1 2 51 52 53 CONECT 2 3 54 55 CONECT 3 4 56 57 CONECT 4 5 58 59 CONECT 5 6 60 61 CONECT 6 7 8 62 CONECT 7 63 CONECT 8 9 9 64 CONECT 9 10 65 CONECT 10 11 11 66 CONECT 11 12 67 CONECT 12 13 13 68 CONECT 13 14 69 CONECT 14 15 15 70 CONECT 15 16 71 CONECT 16 17 18 72 CONECT 17 73 CONECT 18 19 20 74 CONECT 19 75 CONECT 20 21 76 77 CONECT 21 22 78 79 CONECT 22 23 80 81 CONECT 23 24 24 25 CONECT 25 26 CONECT 26 27 29 82 CONECT 27 28 83 84 CONECT 28 85 CONECT 29 30 86 87 CONECT 30 31 CONECT 31 32 32 33 CONECT 33 34 88 89 CONECT 34 35 90 91 CONECT 35 36 92 93 CONECT 36 37 94 95 CONECT 37 38 96 97 CONECT 38 39 98 99 CONECT 39 40 100 101 CONECT 40 41 102 103 CONECT 41 42 104 105 CONECT 42 43 106 107 CONECT 43 44 108 109 CONECT 44 45 110 111 CONECT 45 46 112 113 CONECT 46 47 114 115 CONECT 47 48 116 117 CONECT 48 49 50 118 CONECT 49 119 120 121 CONECT 50 122 123 124 END