COMPND HMDB0253386 HETATM 1 C1 UNL 1 6.447 -2.083 -3.972 1.00 0.00 C HETATM 2 C2 UNL 1 5.391 -2.061 -3.171 1.00 0.00 C HETATM 3 C3 UNL 1 5.525 -1.581 -1.756 1.00 0.00 C HETATM 4 C4 UNL 1 4.620 -0.391 -1.513 1.00 0.00 C HETATM 5 C5 UNL 1 3.223 -0.653 -1.725 1.00 0.00 C HETATM 6 O1 UNL 1 2.674 -0.033 -2.714 1.00 0.00 O HETATM 7 N1 UNL 1 2.326 -1.507 -1.013 1.00 0.00 N HETATM 8 C6 UNL 1 2.669 -2.300 0.132 1.00 0.00 C HETATM 9 C7 UNL 1 2.155 -3.687 -0.048 1.00 0.00 C HETATM 10 C8 UNL 1 1.836 -3.972 -1.522 1.00 0.00 C HETATM 11 C9 UNL 1 0.759 -3.018 -2.006 1.00 0.00 C HETATM 12 C10 UNL 1 0.954 -1.610 -1.507 1.00 0.00 C HETATM 13 C11 UNL 1 0.013 -1.174 -0.483 1.00 0.00 C HETATM 14 O2 UNL 1 0.365 -0.676 0.607 1.00 0.00 O HETATM 15 O3 UNL 1 -1.381 -1.276 -0.630 1.00 0.00 O HETATM 16 C12 UNL 1 -2.294 -0.868 0.363 1.00 0.00 C HETATM 17 C13 UNL 1 -3.261 0.185 -0.059 1.00 0.00 C HETATM 18 C14 UNL 1 -2.518 1.427 -0.492 1.00 0.00 C HETATM 19 C15 UNL 1 -3.436 2.512 -0.894 1.00 0.00 C HETATM 20 C16 UNL 1 -3.925 2.707 -2.161 1.00 0.00 C HETATM 21 C17 UNL 1 -4.784 3.760 -2.454 1.00 0.00 C HETATM 22 C18 UNL 1 -5.179 4.646 -1.493 1.00 0.00 C HETATM 23 O4 UNL 1 -6.036 5.706 -1.758 1.00 0.00 O HETATM 24 C19 UNL 1 -6.596 6.011 -2.994 1.00 0.00 C HETATM 25 C20 UNL 1 -4.699 4.472 -0.202 1.00 0.00 C HETATM 26 O5 UNL 1 -5.088 5.366 0.803 1.00 0.00 O HETATM 27 C21 UNL 1 -4.592 5.174 2.107 1.00 0.00 C HETATM 28 C22 UNL 1 -3.848 3.426 0.079 1.00 0.00 C HETATM 29 C23 UNL 1 -3.028 -2.112 0.775 1.00 0.00 C HETATM 30 C24 UNL 1 -2.369 -3.278 1.012 1.00 0.00 C HETATM 31 C25 UNL 1 -2.975 -4.461 1.388 1.00 0.00 C HETATM 32 C26 UNL 1 -4.350 -4.441 1.528 1.00 0.00 C HETATM 33 C27 UNL 1 -5.064 -3.281 1.298 1.00 0.00 C HETATM 34 O6 UNL 1 -6.457 -3.295 1.449 1.00 0.00 O HETATM 35 C28 UNL 1 -7.117 -4.472 1.827 1.00 0.00 C HETATM 36 C29 UNL 1 -8.576 -4.296 1.936 1.00 0.00 C HETATM 37 O7 UNL 1 -9.353 -5.223 2.263 1.00 0.00 O HETATM 38 O8 UNL 1 -9.119 -3.051 1.668 1.00 0.00 O HETATM 39 C30 UNL 1 -4.421 -2.114 0.922 1.00 0.00 C HETATM 40 C31 UNL 1 4.920 0.322 -0.243 1.00 0.00 C HETATM 41 C32 UNL 1 6.245 0.677 0.033 1.00 0.00 C HETATM 42 C33 UNL 1 6.564 1.358 1.188 1.00 0.00 C HETATM 43 O9 UNL 1 7.886 1.706 1.453 1.00 0.00 O HETATM 44 C34 UNL 1 8.946 1.397 0.582 1.00 0.00 C HETATM 45 C35 UNL 1 5.583 1.694 2.079 1.00 0.00 C HETATM 46 O10 UNL 1 5.932 2.379 3.237 1.00 0.00 O HETATM 47 C36 UNL 1 5.977 3.811 3.273 1.00 0.00 C HETATM 48 C37 UNL 1 4.225 1.370 1.868 1.00 0.00 C HETATM 49 O11 UNL 1 3.263 1.667 2.679 1.00 0.00 O HETATM 50 C38 UNL 1 2.273 1.940 3.455 1.00 0.00 C HETATM 51 C39 UNL 1 3.967 0.675 0.667 1.00 0.00 C HETATM 52 H1 UNL 1 7.400 -1.749 -3.583 1.00 0.00 H HETATM 53 H2 UNL 1 6.402 -2.417 -4.989 1.00 0.00 H HETATM 54 H3 UNL 1 4.443 -2.400 -3.584 1.00 0.00 H HETATM 55 H4 UNL 1 5.385 -2.439 -1.124 1.00 0.00 H HETATM 56 H5 UNL 1 6.568 -1.237 -1.623 1.00 0.00 H HETATM 57 H6 UNL 1 4.977 0.351 -2.313 1.00 0.00 H HETATM 58 H7 UNL 1 2.135 -1.884 1.037 1.00 0.00 H HETATM 59 H8 UNL 1 3.733 -2.255 0.438 1.00 0.00 H HETATM 60 H9 UNL 1 1.245 -3.905 0.577 1.00 0.00 H HETATM 61 H10 UNL 1 2.909 -4.415 0.268 1.00 0.00 H HETATM 62 H11 UNL 1 2.751 -3.733 -2.069 1.00 0.00 H HETATM 63 H12 UNL 1 1.489 -4.997 -1.615 1.00 0.00 H HETATM 64 H13 UNL 1 -0.217 -3.431 -1.646 1.00 0.00 H HETATM 65 H14 UNL 1 0.788 -3.079 -3.113 1.00 0.00 H HETATM 66 H15 UNL 1 0.830 -0.882 -2.381 1.00 0.00 H HETATM 67 H16 UNL 1 -1.786 -0.488 1.275 1.00 0.00 H HETATM 68 H17 UNL 1 -3.832 0.488 0.855 1.00 0.00 H HETATM 69 H18 UNL 1 -4.005 -0.157 -0.799 1.00 0.00 H HETATM 70 H19 UNL 1 -1.889 1.742 0.377 1.00 0.00 H HETATM 71 H20 UNL 1 -1.809 1.132 -1.289 1.00 0.00 H HETATM 72 H21 UNL 1 -3.637 2.038 -2.931 1.00 0.00 H HETATM 73 H22 UNL 1 -5.147 3.882 -3.457 1.00 0.00 H HETATM 74 H23 UNL 1 -7.583 6.502 -2.808 1.00 0.00 H HETATM 75 H24 UNL 1 -5.981 6.758 -3.513 1.00 0.00 H HETATM 76 H25 UNL 1 -6.803 5.097 -3.610 1.00 0.00 H HETATM 77 H26 UNL 1 -3.491 5.304 2.057 1.00 0.00 H HETATM 78 H27 UNL 1 -4.772 4.138 2.471 1.00 0.00 H HETATM 79 H28 UNL 1 -5.062 5.888 2.816 1.00 0.00 H HETATM 80 H29 UNL 1 -3.479 3.302 1.095 1.00 0.00 H HETATM 81 H30 UNL 1 -1.277 -3.312 0.904 1.00 0.00 H HETATM 82 H31 UNL 1 -2.440 -5.382 1.574 1.00 0.00 H HETATM 83 H32 UNL 1 -4.918 -5.319 1.818 1.00 0.00 H HETATM 84 H33 UNL 1 -6.841 -5.295 1.131 1.00 0.00 H HETATM 85 H34 UNL 1 -6.740 -4.742 2.833 1.00 0.00 H HETATM 86 H35 UNL 1 -9.968 -2.950 1.121 1.00 0.00 H HETATM 87 H36 UNL 1 -4.956 -1.209 0.740 1.00 0.00 H HETATM 88 H37 UNL 1 7.017 0.424 -0.668 1.00 0.00 H HETATM 89 H38 UNL 1 9.195 0.333 0.514 1.00 0.00 H HETATM 90 H39 UNL 1 9.814 2.017 0.893 1.00 0.00 H HETATM 91 H40 UNL 1 8.655 1.756 -0.444 1.00 0.00 H HETATM 92 H41 UNL 1 5.998 4.109 4.326 1.00 0.00 H HETATM 93 H42 UNL 1 5.106 4.251 2.736 1.00 0.00 H HETATM 94 H43 UNL 1 6.930 4.170 2.820 1.00 0.00 H HETATM 95 H44 UNL 1 1.456 1.138 3.390 1.00 0.00 H HETATM 96 H45 UNL 1 1.693 2.870 3.127 1.00 0.00 H HETATM 97 H46 UNL 1 2.510 2.078 4.549 1.00 0.00 H HETATM 98 H47 UNL 1 2.931 0.436 0.468 1.00 0.00 H CONECT 1 2 2 52 53 CONECT 2 3 54 CONECT 3 4 55 56 CONECT 4 5 40 57 CONECT 5 6 6 7 CONECT 7 8 12 CONECT 8 9 58 59 CONECT 9 10 60 61 CONECT 10 11 62 63 CONECT 11 12 64 65 CONECT 12 13 66 CONECT 13 14 14 15 CONECT 15 16 CONECT 16 17 29 67 CONECT 17 18 68 69 CONECT 18 19 70 71 CONECT 19 20 20 28 CONECT 20 21 72 CONECT 21 22 22 73 CONECT 22 23 25 CONECT 23 24 CONECT 24 74 75 76 CONECT 25 26 28 28 CONECT 26 27 CONECT 27 77 78 79 CONECT 28 80 CONECT 29 30 30 39 CONECT 30 31 81 CONECT 31 32 32 82 CONECT 32 33 83 CONECT 33 34 39 39 CONECT 34 35 CONECT 35 36 84 85 CONECT 36 37 37 38 CONECT 38 86 CONECT 39 87 CONECT 40 41 41 51 CONECT 41 42 88 CONECT 42 43 45 45 CONECT 43 44 CONECT 44 89 90 91 CONECT 45 46 48 CONECT 46 47 CONECT 47 92 93 94 CONECT 48 49 51 51 CONECT 49 50 CONECT 50 95 96 97 CONECT 51 98 END