COMPND HMDB0007578 HETATM 1 C1 UNL 1 15.124 1.567 -1.801 1.00 0.00 C HETATM 2 C2 UNL 1 14.029 0.844 -1.022 1.00 0.00 C HETATM 3 C3 UNL 1 13.590 1.717 0.068 1.00 0.00 C HETATM 4 C4 UNL 1 13.645 1.450 1.357 1.00 0.00 C HETATM 5 C5 UNL 1 14.190 0.162 1.866 1.00 0.00 C HETATM 6 C6 UNL 1 13.092 -0.490 2.615 1.00 0.00 C HETATM 7 C7 UNL 1 12.585 -1.658 2.304 1.00 0.00 C HETATM 8 C8 UNL 1 12.946 -2.528 1.233 1.00 0.00 C HETATM 9 C9 UNL 1 12.061 -2.947 0.171 1.00 0.00 C HETATM 10 C10 UNL 1 10.822 -2.631 -0.085 1.00 0.00 C HETATM 11 C11 UNL 1 10.050 -1.688 0.760 1.00 0.00 C HETATM 12 C12 UNL 1 8.907 -2.361 1.377 1.00 0.00 C HETATM 13 C13 UNL 1 7.702 -1.937 1.182 1.00 0.00 C HETATM 14 C14 UNL 1 7.327 -0.780 0.364 1.00 0.00 C HETATM 15 C15 UNL 1 6.461 -1.223 -0.749 1.00 0.00 C HETATM 16 C16 UNL 1 5.263 -0.760 -0.905 1.00 0.00 C HETATM 17 C17 UNL 1 4.623 0.227 -0.041 1.00 0.00 C HETATM 18 C18 UNL 1 3.365 -0.419 0.571 1.00 0.00 C HETATM 19 C19 UNL 1 2.708 0.604 1.446 1.00 0.00 C HETATM 20 C20 UNL 1 2.351 1.783 0.620 1.00 0.00 C HETATM 21 O1 UNL 1 3.083 2.810 0.538 1.00 0.00 O HETATM 22 O2 UNL 1 1.156 1.761 -0.100 1.00 0.00 O HETATM 23 C21 UNL 1 0.800 2.890 -0.898 1.00 0.00 C HETATM 24 C22 UNL 1 -0.512 2.563 -1.594 1.00 0.00 C HETATM 25 C23 UNL 1 -0.907 3.624 -2.572 1.00 0.00 C HETATM 26 O3 UNL 1 -2.029 3.218 -3.275 1.00 0.00 O HETATM 27 O4 UNL 1 -1.540 2.298 -0.663 1.00 0.00 O HETATM 28 C24 UNL 1 -2.130 1.035 -0.558 1.00 0.00 C HETATM 29 O5 UNL 1 -1.692 0.164 -1.324 1.00 0.00 O HETATM 30 C25 UNL 1 -3.201 0.757 0.399 1.00 0.00 C HETATM 31 C26 UNL 1 -3.741 -0.626 0.408 1.00 0.00 C HETATM 32 C27 UNL 1 -4.358 -1.036 -0.914 1.00 0.00 C HETATM 33 C28 UNL 1 -4.889 -2.405 -0.869 1.00 0.00 C HETATM 34 C29 UNL 1 -6.137 -2.698 -1.083 1.00 0.00 C HETATM 35 C30 UNL 1 -7.157 -1.680 -1.393 1.00 0.00 C HETATM 36 C31 UNL 1 -7.781 -1.918 -2.716 1.00 0.00 C HETATM 37 C32 UNL 1 -9.062 -2.133 -2.864 1.00 0.00 C HETATM 38 C33 UNL 1 -10.074 -2.173 -1.776 1.00 0.00 C HETATM 39 C34 UNL 1 -11.118 -1.166 -1.962 1.00 0.00 C HETATM 40 C35 UNL 1 -11.370 -0.228 -1.094 1.00 0.00 C HETATM 41 C36 UNL 1 -10.699 -0.030 0.138 1.00 0.00 C HETATM 42 C37 UNL 1 -11.492 -0.125 1.366 1.00 0.00 C HETATM 43 C38 UNL 1 -12.745 -0.417 1.570 1.00 0.00 C HETATM 44 C39 UNL 1 -13.784 -0.754 0.652 1.00 0.00 C HETATM 45 C40 UNL 1 -14.975 0.060 0.485 1.00 0.00 C HETATM 46 C41 UNL 1 -15.304 1.176 1.052 1.00 0.00 C HETATM 47 C42 UNL 1 -14.490 1.897 2.039 1.00 0.00 C HETATM 48 C43 UNL 1 -15.194 2.012 3.388 1.00 0.00 C HETATM 49 H1 UNL 1 14.709 2.282 -2.535 1.00 0.00 H HETATM 50 H2 UNL 1 15.781 0.851 -2.348 1.00 0.00 H HETATM 51 H3 UNL 1 15.780 2.138 -1.122 1.00 0.00 H HETATM 52 H4 UNL 1 13.159 0.784 -1.748 1.00 0.00 H HETATM 53 H5 UNL 1 14.270 -0.182 -0.775 1.00 0.00 H HETATM 54 H6 UNL 1 13.170 2.698 -0.217 1.00 0.00 H HETATM 55 H7 UNL 1 13.289 2.175 2.067 1.00 0.00 H HETATM 56 H8 UNL 1 14.711 -0.437 1.135 1.00 0.00 H HETATM 57 H9 UNL 1 14.961 0.456 2.656 1.00 0.00 H HETATM 58 H10 UNL 1 12.686 0.056 3.490 1.00 0.00 H HETATM 59 H11 UNL 1 11.786 -2.009 3.007 1.00 0.00 H HETATM 60 H12 UNL 1 13.497 -3.479 1.659 1.00 0.00 H HETATM 61 H13 UNL 1 13.848 -2.059 0.701 1.00 0.00 H HETATM 62 H14 UNL 1 12.504 -3.681 -0.585 1.00 0.00 H HETATM 63 H15 UNL 1 10.339 -3.090 -0.968 1.00 0.00 H HETATM 64 H16 UNL 1 10.651 -1.034 1.330 1.00 0.00 H HETATM 65 H17 UNL 1 9.621 -0.967 -0.062 1.00 0.00 H HETATM 66 H18 UNL 1 9.130 -3.239 2.009 1.00 0.00 H HETATM 67 H19 UNL 1 6.880 -2.478 1.663 1.00 0.00 H HETATM 68 H20 UNL 1 8.080 -0.124 -0.023 1.00 0.00 H HETATM 69 H21 UNL 1 6.747 -0.116 1.101 1.00 0.00 H HETATM 70 H22 UNL 1 6.916 -1.967 -1.422 1.00 0.00 H HETATM 71 H23 UNL 1 4.683 -1.148 -1.767 1.00 0.00 H HETATM 72 H24 UNL 1 4.243 1.058 -0.747 1.00 0.00 H HETATM 73 H25 UNL 1 5.211 0.757 0.694 1.00 0.00 H HETATM 74 H26 UNL 1 3.691 -1.318 1.134 1.00 0.00 H HETATM 75 H27 UNL 1 2.659 -0.685 -0.243 1.00 0.00 H HETATM 76 H28 UNL 1 1.753 0.203 1.851 1.00 0.00 H HETATM 77 H29 UNL 1 3.339 0.891 2.306 1.00 0.00 H HETATM 78 H30 UNL 1 0.714 3.807 -0.298 1.00 0.00 H HETATM 79 H31 UNL 1 1.564 3.019 -1.685 1.00 0.00 H HETATM 80 H32 UNL 1 -0.348 1.613 -2.164 1.00 0.00 H HETATM 81 H33 UNL 1 -1.051 4.607 -2.072 1.00 0.00 H HETATM 82 H34 UNL 1 -0.091 3.739 -3.316 1.00 0.00 H HETATM 83 H35 UNL 1 -1.805 2.663 -4.058 1.00 0.00 H HETATM 84 H36 UNL 1 -4.062 1.432 0.110 1.00 0.00 H HETATM 85 H37 UNL 1 -2.923 1.104 1.421 1.00 0.00 H HETATM 86 H38 UNL 1 -4.423 -0.752 1.250 1.00 0.00 H HETATM 87 H39 UNL 1 -2.888 -1.323 0.597 1.00 0.00 H HETATM 88 H40 UNL 1 -4.990 -0.239 -1.251 1.00 0.00 H HETATM 89 H41 UNL 1 -3.517 -1.087 -1.684 1.00 0.00 H HETATM 90 H42 UNL 1 -4.147 -3.207 -0.637 1.00 0.00 H HETATM 91 H43 UNL 1 -6.450 -3.754 -1.029 1.00 0.00 H HETATM 92 H44 UNL 1 -6.786 -0.635 -1.427 1.00 0.00 H HETATM 93 H45 UNL 1 -7.860 -1.690 -0.538 1.00 0.00 H HETATM 94 H46 UNL 1 -7.088 -1.902 -3.578 1.00 0.00 H HETATM 95 H47 UNL 1 -9.409 -2.300 -3.920 1.00 0.00 H HETATM 96 H48 UNL 1 -9.597 -2.254 -0.822 1.00 0.00 H HETATM 97 H49 UNL 1 -10.624 -3.177 -1.987 1.00 0.00 H HETATM 98 H50 UNL 1 -11.698 -1.246 -2.908 1.00 0.00 H HETATM 99 H51 UNL 1 -12.169 0.502 -1.378 1.00 0.00 H HETATM 100 H52 UNL 1 -9.795 -0.676 0.315 1.00 0.00 H HETATM 101 H53 UNL 1 -10.287 1.041 0.130 1.00 0.00 H HETATM 102 H54 UNL 1 -10.924 0.095 2.344 1.00 0.00 H HETATM 103 H55 UNL 1 -13.053 -0.425 2.663 1.00 0.00 H HETATM 104 H56 UNL 1 -13.423 -1.034 -0.352 1.00 0.00 H HETATM 105 H57 UNL 1 -14.183 -1.854 0.967 1.00 0.00 H HETATM 106 H58 UNL 1 -15.759 -0.325 -0.260 1.00 0.00 H HETATM 107 H59 UNL 1 -16.310 1.639 0.763 1.00 0.00 H HETATM 108 H60 UNL 1 -14.574 3.009 1.664 1.00 0.00 H HETATM 109 H61 UNL 1 -13.437 1.761 2.070 1.00 0.00 H HETATM 110 H62 UNL 1 -15.684 1.025 3.563 1.00 0.00 H HETATM 111 H63 UNL 1 -16.016 2.756 3.373 1.00 0.00 H HETATM 112 H64 UNL 1 -14.497 2.295 4.181 1.00 0.00 H CONECT 1 2 49 50 51 CONECT 2 3 52 53 CONECT 3 4 4 54 CONECT 4 5 55 CONECT 5 6 56 57 CONECT 6 7 7 58 CONECT 7 8 59 CONECT 8 9 60 61 CONECT 9 10 10 62 CONECT 10 11 63 CONECT 11 12 64 65 CONECT 12 13 13 66 CONECT 13 14 67 CONECT 14 15 68 69 CONECT 15 16 16 70 CONECT 16 17 71 CONECT 17 18 72 73 CONECT 18 19 74 75 CONECT 19 20 76 77 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 78 79 CONECT 24 25 27 80 CONECT 25 26 81 82 CONECT 26 83 CONECT 27 28 CONECT 28 29 29 30 CONECT 30 31 84 85 CONECT 31 32 86 87 CONECT 32 33 88 89 CONECT 33 34 34 90 CONECT 34 35 91 CONECT 35 36 92 93 CONECT 36 37 37 94 CONECT 37 38 95 CONECT 38 39 96 97 CONECT 39 40 40 98 CONECT 40 41 99 CONECT 41 42 100 101 CONECT 42 43 43 102 CONECT 43 44 103 CONECT 44 45 104 105 CONECT 45 46 46 106 CONECT 46 47 107 CONECT 47 48 108 109 CONECT 48 110 111 112 END