COMPND HMDB0002376 HETATM 1 C1 UNL 1 6.952 1.343 3.715 1.00 0.00 C HETATM 2 C2 UNL 1 6.999 0.353 2.624 1.00 0.00 C HETATM 3 C3 UNL 1 8.216 -0.151 2.038 1.00 0.00 C HETATM 4 C4 UNL 1 9.450 0.018 2.443 1.00 0.00 C HETATM 5 C5 UNL 1 10.539 -0.572 1.683 1.00 0.00 C HETATM 6 C6 UNL 1 11.825 -0.526 2.003 1.00 0.00 C HETATM 7 C7 UNL 1 12.219 0.160 3.231 1.00 0.00 C HETATM 8 C8 UNL 1 12.816 -1.024 1.007 1.00 0.00 C HETATM 9 O1 UNL 1 14.023 -1.126 1.323 1.00 0.00 O HETATM 10 O2 UNL 1 12.455 -1.360 -0.248 1.00 0.00 O HETATM 11 C9 UNL 1 13.132 -1.842 -1.337 1.00 0.00 C HETATM 12 O3 UNL 1 13.469 -0.701 -2.191 1.00 0.00 O HETATM 13 C10 UNL 1 12.382 -0.127 -2.749 1.00 0.00 C HETATM 14 C11 UNL 1 12.404 1.386 -2.552 1.00 0.00 C HETATM 15 O4 UNL 1 12.415 1.672 -1.172 1.00 0.00 O HETATM 16 C12 UNL 1 11.039 -0.652 -2.360 1.00 0.00 C HETATM 17 O5 UNL 1 10.118 -0.073 -3.272 1.00 0.00 O HETATM 18 C13 UNL 1 10.968 -2.128 -2.533 1.00 0.00 C HETATM 19 O6 UNL 1 10.775 -2.378 -3.901 1.00 0.00 O HETATM 20 C14 UNL 1 12.291 -2.777 -2.147 1.00 0.00 C HETATM 21 O7 UNL 1 12.954 -3.231 -3.301 1.00 0.00 O HETATM 22 C15 UNL 1 5.861 0.001 2.074 1.00 0.00 C HETATM 23 C16 UNL 1 4.565 0.531 2.453 1.00 0.00 C HETATM 24 C17 UNL 1 3.466 0.070 1.893 1.00 0.00 C HETATM 25 C18 UNL 1 2.118 0.514 2.153 1.00 0.00 C HETATM 26 C19 UNL 1 1.080 -0.124 1.538 1.00 0.00 C HETATM 27 C20 UNL 1 1.401 -1.241 0.657 1.00 0.00 C HETATM 28 C21 UNL 1 -0.268 0.398 1.701 1.00 0.00 C HETATM 29 C22 UNL 1 -1.310 -0.213 1.186 1.00 0.00 C HETATM 30 C23 UNL 1 -2.669 0.339 1.350 1.00 0.00 C HETATM 31 C24 UNL 1 -3.698 -0.313 0.856 1.00 0.00 C HETATM 32 C25 UNL 1 -3.389 -1.609 0.160 1.00 0.00 C HETATM 33 C26 UNL 1 -5.076 0.141 0.840 1.00 0.00 C HETATM 34 O8 UNL 1 -5.306 1.319 1.306 1.00 0.00 O HETATM 35 O9 UNL 1 -6.100 -0.525 0.404 1.00 0.00 O HETATM 36 C27 UNL 1 -7.446 -0.525 0.167 1.00 0.00 C HETATM 37 O10 UNL 1 -8.086 -1.286 1.139 1.00 0.00 O HETATM 38 C28 UNL 1 -9.388 -1.480 1.050 1.00 0.00 C HETATM 39 C29 UNL 1 -10.243 -0.242 0.991 1.00 0.00 C HETATM 40 O11 UNL 1 -10.088 0.362 -0.234 1.00 0.00 O HETATM 41 C30 UNL 1 -10.871 1.474 -0.429 1.00 0.00 C HETATM 42 O12 UNL 1 -11.784 1.051 -1.475 1.00 0.00 O HETATM 43 C31 UNL 1 -12.928 1.862 -1.344 1.00 0.00 C HETATM 44 C32 UNL 1 -13.923 1.413 -2.356 1.00 0.00 C HETATM 45 O13 UNL 1 -13.407 1.596 -3.650 1.00 0.00 O HETATM 46 C33 UNL 1 -12.508 3.319 -1.500 1.00 0.00 C HETATM 47 O14 UNL 1 -13.239 3.786 -2.613 1.00 0.00 O HETATM 48 C34 UNL 1 -11.056 3.494 -1.807 1.00 0.00 C HETATM 49 O15 UNL 1 -10.772 4.868 -1.609 1.00 0.00 O HETATM 50 C35 UNL 1 -10.136 2.687 -0.917 1.00 0.00 C HETATM 51 O16 UNL 1 -9.684 3.409 0.187 1.00 0.00 O HETATM 52 C36 UNL 1 -9.715 -2.236 -0.270 1.00 0.00 C HETATM 53 O17 UNL 1 -10.055 -3.548 0.138 1.00 0.00 O HETATM 54 C37 UNL 1 -8.507 -2.332 -1.118 1.00 0.00 C HETATM 55 O18 UNL 1 -7.763 -3.456 -0.721 1.00 0.00 O HETATM 56 C38 UNL 1 -7.687 -1.097 -1.190 1.00 0.00 C HETATM 57 O19 UNL 1 -8.082 -0.184 -2.157 1.00 0.00 O HETATM 58 H1 UNL 1 6.335 2.191 3.343 1.00 0.00 H HETATM 59 H2 UNL 1 7.955 1.700 3.981 1.00 0.00 H HETATM 60 H3 UNL 1 6.473 0.929 4.640 1.00 0.00 H HETATM 61 H4 UNL 1 8.129 -0.758 1.115 1.00 0.00 H HETATM 62 H5 UNL 1 9.601 0.595 3.327 1.00 0.00 H HETATM 63 H6 UNL 1 10.326 -1.126 0.757 1.00 0.00 H HETATM 64 H7 UNL 1 13.228 -0.112 3.623 1.00 0.00 H HETATM 65 H8 UNL 1 12.227 1.271 3.037 1.00 0.00 H HETATM 66 H9 UNL 1 11.424 0.024 3.995 1.00 0.00 H HETATM 67 H10 UNL 1 14.151 -2.236 -1.181 1.00 0.00 H HETATM 68 H11 UNL 1 12.456 -0.285 -3.868 1.00 0.00 H HETATM 69 H12 UNL 1 13.274 1.870 -2.995 1.00 0.00 H HETATM 70 H13 UNL 1 11.482 1.800 -3.024 1.00 0.00 H HETATM 71 H14 UNL 1 13.332 1.576 -0.813 1.00 0.00 H HETATM 72 H15 UNL 1 10.691 -0.297 -1.372 1.00 0.00 H HETATM 73 H16 UNL 1 9.685 0.739 -2.855 1.00 0.00 H HETATM 74 H17 UNL 1 10.125 -2.573 -1.992 1.00 0.00 H HETATM 75 H18 UNL 1 9.953 -2.896 -4.076 1.00 0.00 H HETATM 76 H19 UNL 1 12.046 -3.665 -1.541 1.00 0.00 H HETATM 77 H20 UNL 1 12.238 -3.725 -3.815 1.00 0.00 H HETATM 78 H21 UNL 1 5.874 -0.752 1.269 1.00 0.00 H HETATM 79 H22 UNL 1 4.477 1.306 3.189 1.00 0.00 H HETATM 80 H23 UNL 1 3.612 -0.742 1.156 1.00 0.00 H HETATM 81 H24 UNL 1 1.819 1.317 2.802 1.00 0.00 H HETATM 82 H25 UNL 1 1.936 -2.001 1.331 1.00 0.00 H HETATM 83 H26 UNL 1 2.139 -0.976 -0.138 1.00 0.00 H HETATM 84 H27 UNL 1 0.560 -1.732 0.142 1.00 0.00 H HETATM 85 H28 UNL 1 -0.443 1.332 2.265 1.00 0.00 H HETATM 86 H29 UNL 1 -1.160 -1.138 0.653 1.00 0.00 H HETATM 87 H30 UNL 1 -2.830 1.259 1.873 1.00 0.00 H HETATM 88 H31 UNL 1 -2.694 -1.361 -0.691 1.00 0.00 H HETATM 89 H32 UNL 1 -4.296 -2.034 -0.299 1.00 0.00 H HETATM 90 H33 UNL 1 -2.878 -2.306 0.836 1.00 0.00 H HETATM 91 H34 UNL 1 -7.804 0.542 0.298 1.00 0.00 H HETATM 92 H35 UNL 1 -9.743 -2.142 1.882 1.00 0.00 H HETATM 93 H36 UNL 1 -11.295 -0.574 1.187 1.00 0.00 H HETATM 94 H37 UNL 1 -9.950 0.461 1.823 1.00 0.00 H HETATM 95 H38 UNL 1 -11.509 1.730 0.417 1.00 0.00 H HETATM 96 H39 UNL 1 -13.312 1.728 -0.333 1.00 0.00 H HETATM 97 H40 UNL 1 -14.138 0.306 -2.242 1.00 0.00 H HETATM 98 H41 UNL 1 -14.910 1.886 -2.310 1.00 0.00 H HETATM 99 H42 UNL 1 -12.581 1.044 -3.729 1.00 0.00 H HETATM 100 H43 UNL 1 -12.866 3.875 -0.627 1.00 0.00 H HETATM 101 H44 UNL 1 -13.919 4.435 -2.340 1.00 0.00 H HETATM 102 H45 UNL 1 -10.839 3.327 -2.887 1.00 0.00 H HETATM 103 H46 UNL 1 -10.056 5.151 -2.244 1.00 0.00 H HETATM 104 H47 UNL 1 -9.233 2.370 -1.539 1.00 0.00 H HETATM 105 H48 UNL 1 -10.303 3.392 0.936 1.00 0.00 H HETATM 106 H49 UNL 1 -10.593 -1.827 -0.771 1.00 0.00 H HETATM 107 H50 UNL 1 -9.245 -4.115 0.257 1.00 0.00 H HETATM 108 H51 UNL 1 -8.824 -2.571 -2.177 1.00 0.00 H HETATM 109 H52 UNL 1 -6.828 -3.275 -0.969 1.00 0.00 H HETATM 110 H53 UNL 1 -6.639 -1.424 -1.587 1.00 0.00 H HETATM 111 H54 UNL 1 -7.404 0.001 -2.843 1.00 0.00 H CONECT 1 2 58 59 60 CONECT 2 3 22 22 CONECT 3 4 4 61 CONECT 4 5 62 CONECT 5 6 6 63 CONECT 6 7 8 CONECT 7 64 65 66 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 20 67 CONECT 12 13 CONECT 13 14 16 68 CONECT 14 15 69 70 CONECT 15 71 CONECT 16 17 18 72 CONECT 17 73 CONECT 18 19 20 74 CONECT 19 75 CONECT 20 21 76 CONECT 21 77 CONECT 22 23 78 CONECT 23 24 24 79 CONECT 24 25 80 CONECT 25 26 26 81 CONECT 26 27 28 CONECT 27 82 83 84 CONECT 28 29 29 85 CONECT 29 30 86 CONECT 30 31 31 87 CONECT 31 32 33 CONECT 32 88 89 90 CONECT 33 34 34 35 CONECT 35 36 CONECT 36 37 56 91 CONECT 37 38 CONECT 38 39 52 92 CONECT 39 40 93 94 CONECT 40 41 CONECT 41 42 50 95 CONECT 42 43 CONECT 43 44 46 96 CONECT 44 45 97 98 CONECT 45 99 CONECT 46 47 48 100 CONECT 47 101 CONECT 48 49 50 102 CONECT 49 103 CONECT 50 51 104 CONECT 51 105 CONECT 52 53 54 106 CONECT 53 107 CONECT 54 55 56 108 CONECT 55 109 CONECT 56 57 110 CONECT 57 111 END