COMPND HMDB0037661 HETATM 1 O1 UNL 1 -8.180 -4.286 0.053 1.00 0.00 O HETATM 2 C1 UNL 1 -7.465 -3.097 0.177 1.00 0.00 C HETATM 3 C2 UNL 1 -6.220 -3.067 0.796 1.00 0.00 C HETATM 4 C3 UNL 1 -5.512 -1.890 0.919 1.00 0.00 C HETATM 5 O2 UNL 1 -4.243 -1.870 1.553 1.00 0.00 O HETATM 6 C4 UNL 1 -6.045 -0.745 0.424 1.00 0.00 C HETATM 7 C5 UNL 1 -7.268 -0.717 -0.190 1.00 0.00 C HETATM 8 C6 UNL 1 -7.978 -1.905 -0.313 1.00 0.00 C HETATM 9 O3 UNL 1 -7.756 0.533 -0.673 1.00 0.00 O HETATM 10 C7 UNL 1 -7.582 1.627 0.258 1.00 0.00 C HETATM 11 C8 UNL 1 -7.887 2.928 -0.310 1.00 0.00 C HETATM 12 C9 UNL 1 -7.378 3.377 -1.521 1.00 0.00 C HETATM 13 C10 UNL 1 -7.740 4.620 -1.989 1.00 0.00 C HETATM 14 C11 UNL 1 -8.588 5.486 -1.341 1.00 0.00 C HETATM 15 O4 UNL 1 -8.952 6.728 -1.803 1.00 0.00 O HETATM 16 C12 UNL 1 -9.109 5.037 -0.110 1.00 0.00 C HETATM 17 O5 UNL 1 -9.968 5.891 0.562 1.00 0.00 O HETATM 18 C13 UNL 1 -8.754 3.823 0.343 1.00 0.00 C HETATM 19 C14 UNL 1 -6.284 1.535 1.031 1.00 0.00 C HETATM 20 O6 UNL 1 -5.802 2.835 1.123 1.00 0.00 O HETATM 21 C15 UNL 1 -5.346 0.579 0.414 1.00 0.00 C HETATM 22 C16 UNL 1 -3.979 0.516 0.831 1.00 0.00 C HETATM 23 C17 UNL 1 -3.561 0.910 2.058 1.00 0.00 C HETATM 24 O7 UNL 1 -4.430 1.446 3.035 1.00 0.00 O HETATM 25 C18 UNL 1 -2.243 0.813 2.439 1.00 0.00 C HETATM 26 C19 UNL 1 -1.296 0.298 1.549 1.00 0.00 C HETATM 27 O8 UNL 1 0.044 0.209 1.955 1.00 0.00 O HETATM 28 C20 UNL 1 -1.675 -0.113 0.296 1.00 0.00 C HETATM 29 C21 UNL 1 -3.015 -0.001 -0.055 1.00 0.00 C HETATM 30 O9 UNL 1 -3.345 -0.428 -1.326 1.00 0.00 O HETATM 31 C22 UNL 1 -2.516 -0.954 -2.287 1.00 0.00 C HETATM 32 C23 UNL 1 -2.689 -2.407 -2.543 1.00 0.00 C HETATM 33 C24 UNL 1 -2.771 -3.267 -1.468 1.00 0.00 C HETATM 34 C25 UNL 1 -2.916 -4.617 -1.758 1.00 0.00 C HETATM 35 C26 UNL 1 -2.980 -5.092 -3.057 1.00 0.00 C HETATM 36 O10 UNL 1 -3.126 -6.436 -3.356 1.00 0.00 O HETATM 37 C27 UNL 1 -2.899 -4.211 -4.129 1.00 0.00 C HETATM 38 O11 UNL 1 -2.967 -4.676 -5.450 1.00 0.00 O HETATM 39 C28 UNL 1 -2.752 -2.875 -3.847 1.00 0.00 C HETATM 40 C29 UNL 1 -1.068 -0.726 -2.051 1.00 0.00 C HETATM 41 O12 UNL 1 -0.354 -1.820 -2.612 1.00 0.00 O HETATM 42 C30 UNL 1 -0.652 -0.614 -0.604 1.00 0.00 C HETATM 43 C31 UNL 1 0.604 0.159 -0.608 1.00 0.00 C HETATM 44 C32 UNL 1 0.624 1.448 -1.081 1.00 0.00 C HETATM 45 O13 UNL 1 -0.549 2.048 -1.512 1.00 0.00 O HETATM 46 C33 UNL 1 1.772 2.201 -1.151 1.00 0.00 C HETATM 47 C34 UNL 1 2.956 1.650 -0.730 1.00 0.00 C HETATM 48 O14 UNL 1 4.128 2.349 -0.782 1.00 0.00 O HETATM 49 C35 UNL 1 2.980 0.370 -0.250 1.00 0.00 C HETATM 50 C36 UNL 1 1.818 -0.387 -0.181 1.00 0.00 C HETATM 51 O15 UNL 1 1.873 -1.661 0.311 1.00 0.00 O HETATM 52 C37 UNL 1 2.995 -2.329 0.765 1.00 0.00 C HETATM 53 C38 UNL 1 2.658 -3.190 1.901 1.00 0.00 C HETATM 54 C39 UNL 1 3.415 -3.411 3.027 1.00 0.00 C HETATM 55 C40 UNL 1 3.033 -4.211 4.034 1.00 0.00 C HETATM 56 C41 UNL 1 1.795 -4.909 4.026 1.00 0.00 C HETATM 57 O16 UNL 1 1.514 -5.686 5.098 1.00 0.00 O HETATM 58 C42 UNL 1 1.051 -4.685 2.904 1.00 0.00 C HETATM 59 O17 UNL 1 -0.188 -5.365 2.849 1.00 0.00 O HETATM 60 C43 UNL 1 1.431 -3.884 1.895 1.00 0.00 C HETATM 61 C44 UNL 1 4.068 -1.362 1.181 1.00 0.00 C HETATM 62 O18 UNL 1 3.731 -0.788 2.432 1.00 0.00 O HETATM 63 C45 UNL 1 4.245 -0.239 0.204 1.00 0.00 C HETATM 64 C46 UNL 1 5.241 -0.464 -0.855 1.00 0.00 C HETATM 65 C47 UNL 1 4.940 -1.129 -2.026 1.00 0.00 C HETATM 66 O19 UNL 1 3.633 -1.539 -2.233 1.00 0.00 O HETATM 67 C48 UNL 1 5.936 -1.370 -2.966 1.00 0.00 C HETATM 68 C49 UNL 1 7.224 -0.953 -2.744 1.00 0.00 C HETATM 69 O20 UNL 1 8.257 -1.180 -3.666 1.00 0.00 O HETATM 70 C50 UNL 1 7.560 -0.276 -1.569 1.00 0.00 C HETATM 71 C51 UNL 1 6.569 -0.048 -0.657 1.00 0.00 C HETATM 72 O21 UNL 1 6.891 0.624 0.504 1.00 0.00 O HETATM 73 C52 UNL 1 8.065 1.334 0.767 1.00 0.00 C HETATM 74 C53 UNL 1 7.666 2.789 0.873 1.00 0.00 C HETATM 75 C54 UNL 1 7.053 3.392 -0.197 1.00 0.00 C HETATM 76 C55 UNL 1 6.661 4.696 -0.152 1.00 0.00 C HETATM 77 C56 UNL 1 6.891 5.439 1.020 1.00 0.00 C HETATM 78 O22 UNL 1 6.482 6.765 1.033 1.00 0.00 O HETATM 79 C57 UNL 1 7.505 4.825 2.086 1.00 0.00 C HETATM 80 O23 UNL 1 7.756 5.497 3.267 1.00 0.00 O HETATM 81 C58 UNL 1 7.903 3.477 2.021 1.00 0.00 C HETATM 82 C59 UNL 1 9.065 1.275 -0.347 1.00 0.00 C HETATM 83 O24 UNL 1 9.152 2.475 -1.067 1.00 0.00 O HETATM 84 C60 UNL 1 8.943 0.158 -1.307 1.00 0.00 C HETATM 85 H1 UNL 1 -9.074 -4.240 -0.409 1.00 0.00 H HETATM 86 H2 UNL 1 -5.789 -3.983 1.196 1.00 0.00 H HETATM 87 H3 UNL 1 -3.914 -2.752 1.910 1.00 0.00 H HETATM 88 H4 UNL 1 -8.956 -1.885 -0.804 1.00 0.00 H HETATM 89 H5 UNL 1 -8.395 1.448 1.034 1.00 0.00 H HETATM 90 H6 UNL 1 -6.707 2.742 -2.077 1.00 0.00 H HETATM 91 H7 UNL 1 -7.313 4.934 -2.954 1.00 0.00 H HETATM 92 H8 UNL 1 -9.569 7.337 -1.311 1.00 0.00 H HETATM 93 H9 UNL 1 -10.388 5.635 1.460 1.00 0.00 H HETATM 94 H10 UNL 1 -9.161 3.479 1.306 1.00 0.00 H HETATM 95 H11 UNL 1 -6.469 1.213 2.074 1.00 0.00 H HETATM 96 H12 UNL 1 -6.239 3.376 1.818 1.00 0.00 H HETATM 97 H13 UNL 1 -5.306 0.802 -0.717 1.00 0.00 H HETATM 98 H14 UNL 1 -4.107 1.744 3.940 1.00 0.00 H HETATM 99 H15 UNL 1 -1.934 1.138 3.439 1.00 0.00 H HETATM 100 H16 UNL 1 0.286 0.526 2.908 1.00 0.00 H HETATM 101 H17 UNL 1 -2.785 -0.425 -3.261 1.00 0.00 H HETATM 102 H18 UNL 1 -2.713 -2.860 -0.483 1.00 0.00 H HETATM 103 H19 UNL 1 -2.977 -5.284 -0.911 1.00 0.00 H HETATM 104 H20 UNL 1 -3.185 -7.119 -2.594 1.00 0.00 H HETATM 105 H21 UNL 1 -2.877 -4.026 -6.231 1.00 0.00 H HETATM 106 H22 UNL 1 -2.688 -2.201 -4.721 1.00 0.00 H HETATM 107 H23 UNL 1 -0.726 0.140 -2.659 1.00 0.00 H HETATM 108 H24 UNL 1 -0.211 -1.629 -3.559 1.00 0.00 H HETATM 109 H25 UNL 1 -0.415 -1.666 -0.271 1.00 0.00 H HETATM 110 H26 UNL 1 -0.577 2.987 -1.859 1.00 0.00 H HETATM 111 H27 UNL 1 1.757 3.199 -1.524 1.00 0.00 H HETATM 112 H28 UNL 1 4.257 3.299 -1.112 1.00 0.00 H HETATM 113 H29 UNL 1 3.480 -3.005 0.013 1.00 0.00 H HETATM 114 H30 UNL 1 4.387 -2.877 3.040 1.00 0.00 H HETATM 115 H31 UNL 1 3.687 -4.336 4.898 1.00 0.00 H HETATM 116 H32 UNL 1 0.675 -6.220 5.294 1.00 0.00 H HETATM 117 H33 UNL 1 -0.761 -5.223 2.020 1.00 0.00 H HETATM 118 H34 UNL 1 0.751 -3.763 1.035 1.00 0.00 H HETATM 119 H35 UNL 1 5.035 -1.866 1.318 1.00 0.00 H HETATM 120 H36 UNL 1 4.336 -0.063 2.672 1.00 0.00 H HETATM 121 H37 UNL 1 4.739 0.593 0.862 1.00 0.00 H HETATM 122 H38 UNL 1 3.428 -2.021 -3.123 1.00 0.00 H HETATM 123 H39 UNL 1 5.709 -1.888 -3.886 1.00 0.00 H HETATM 124 H40 UNL 1 8.044 -1.687 -4.539 1.00 0.00 H HETATM 125 H41 UNL 1 8.485 1.010 1.746 1.00 0.00 H HETATM 126 H42 UNL 1 6.867 2.842 -1.111 1.00 0.00 H HETATM 127 H43 UNL 1 6.187 5.215 -0.962 1.00 0.00 H HETATM 128 H44 UNL 1 6.630 7.326 1.837 1.00 0.00 H HETATM 129 H45 UNL 1 7.490 6.449 3.372 1.00 0.00 H HETATM 130 H46 UNL 1 8.367 3.046 2.877 1.00 0.00 H HETATM 131 H47 UNL 1 10.082 1.162 0.157 1.00 0.00 H HETATM 132 H48 UNL 1 9.501 2.292 -1.973 1.00 0.00 H HETATM 133 H49 UNL 1 9.564 -0.707 -0.938 1.00 0.00 H HETATM 134 H50 UNL 1 9.395 0.501 -2.277 1.00 0.00 H CONECT 1 2 85 CONECT 2 3 3 8 CONECT 3 4 86 CONECT 4 5 6 6 CONECT 5 87 CONECT 6 7 21 CONECT 7 8 8 9 CONECT 8 88 CONECT 9 10 CONECT 10 11 19 89 CONECT 11 12 12 18 CONECT 12 13 90 CONECT 13 14 14 91 CONECT 14 15 16 CONECT 15 92 CONECT 16 17 18 18 CONECT 17 93 CONECT 18 94 CONECT 19 20 21 95 CONECT 20 96 CONECT 21 22 97 CONECT 22 23 23 29 CONECT 23 24 25 CONECT 24 98 CONECT 25 26 26 99 CONECT 26 27 28 CONECT 27 100 CONECT 28 29 29 42 CONECT 29 30 CONECT 30 31 CONECT 31 32 40 101 CONECT 32 33 33 39 CONECT 33 34 102 CONECT 34 35 35 103 CONECT 35 36 37 CONECT 36 104 CONECT 37 38 39 39 CONECT 38 105 CONECT 39 106 CONECT 40 41 42 107 CONECT 41 108 CONECT 42 43 109 CONECT 43 44 44 50 CONECT 44 45 46 CONECT 45 110 CONECT 46 47 47 111 CONECT 47 48 49 CONECT 48 112 CONECT 49 50 50 63 CONECT 50 51 CONECT 51 52 CONECT 52 53 61 113 CONECT 53 54 54 60 CONECT 54 55 114 CONECT 55 56 56 115 CONECT 56 57 58 CONECT 57 116 CONECT 58 59 60 60 CONECT 59 117 CONECT 60 118 CONECT 61 62 63 119 CONECT 62 120 CONECT 63 64 121 CONECT 64 65 65 71 CONECT 65 66 67 CONECT 66 122 CONECT 67 68 68 123 CONECT 68 69 70 CONECT 69 124 CONECT 70 71 71 84 CONECT 71 72 CONECT 72 73 CONECT 73 74 82 125 CONECT 74 75 75 81 CONECT 75 76 126 CONECT 76 77 77 127 CONECT 77 78 79 CONECT 78 128 CONECT 79 80 81 81 CONECT 80 129 CONECT 81 130 CONECT 82 83 84 131 CONECT 83 132 CONECT 84 133 134 END