COMPND HMDB0010344 HETATM 1 C1 UNL 1 3.343 0.816 3.975 1.00 0.00 C HETATM 2 C2 UNL 1 3.363 1.556 2.882 1.00 0.00 C HETATM 3 C3 UNL 1 4.157 2.820 2.827 1.00 0.00 C HETATM 4 C4 UNL 1 4.646 3.103 1.423 1.00 0.00 C HETATM 5 C5 UNL 1 4.564 1.870 0.586 1.00 0.00 C HETATM 6 O1 UNL 1 5.259 1.935 -0.591 1.00 0.00 O HETATM 7 C6 UNL 1 6.189 0.935 -0.651 1.00 0.00 C HETATM 8 O2 UNL 1 7.484 1.452 -0.672 1.00 0.00 O HETATM 9 C7 UNL 1 8.439 0.482 -0.574 1.00 0.00 C HETATM 10 C8 UNL 1 9.511 0.617 -1.606 1.00 0.00 C HETATM 11 O3 UNL 1 10.446 -0.225 -1.610 1.00 0.00 O HETATM 12 O4 UNL 1 9.532 1.612 -2.555 1.00 0.00 O HETATM 13 C9 UNL 1 7.959 -0.926 -0.583 1.00 0.00 C HETATM 14 O5 UNL 1 7.631 -1.404 0.707 1.00 0.00 O HETATM 15 C10 UNL 1 6.868 -1.205 -1.578 1.00 0.00 C HETATM 16 O6 UNL 1 7.325 -1.800 -2.745 1.00 0.00 O HETATM 17 C11 UNL 1 6.074 0.065 -1.894 1.00 0.00 C HETATM 18 O7 UNL 1 4.782 -0.214 -2.260 1.00 0.00 O HETATM 19 C12 UNL 1 3.081 1.519 0.369 1.00 0.00 C HETATM 20 C13 UNL 1 2.584 1.118 1.720 1.00 0.00 C HETATM 21 C14 UNL 1 1.500 0.407 1.818 1.00 0.00 C HETATM 22 C15 UNL 1 0.738 -0.020 0.656 1.00 0.00 C HETATM 23 C16 UNL 1 -0.371 -0.756 0.831 1.00 0.00 C HETATM 24 C17 UNL 1 -0.746 -1.085 2.206 1.00 0.00 C HETATM 25 C18 UNL 1 -1.981 -1.874 2.373 1.00 0.00 C HETATM 26 C19 UNL 1 -2.576 -2.411 1.097 1.00 0.00 C HETATM 27 C20 UNL 1 -2.578 -1.341 0.077 1.00 0.00 C HETATM 28 C21 UNL 1 -2.994 0.013 0.569 1.00 0.00 C HETATM 29 C22 UNL 1 -1.103 -1.169 -0.357 1.00 0.00 C HETATM 30 C23 UNL 1 -1.290 -0.145 -1.428 1.00 0.00 C HETATM 31 C24 UNL 1 -2.603 -0.568 -2.110 1.00 0.00 C HETATM 32 C25 UNL 1 -3.120 -1.716 -1.267 1.00 0.00 C HETATM 33 C26 UNL 1 -4.542 -2.023 -1.381 1.00 0.00 C HETATM 34 C27 UNL 1 -4.826 -2.368 -2.852 1.00 0.00 C HETATM 35 C28 UNL 1 -5.512 -1.059 -0.859 1.00 0.00 C HETATM 36 C29 UNL 1 -6.507 -0.542 -1.565 1.00 0.00 C HETATM 37 C30 UNL 1 -7.515 0.420 -1.121 1.00 0.00 C HETATM 38 C31 UNL 1 -7.612 1.628 -2.031 1.00 0.00 C HETATM 39 C32 UNL 1 -7.422 0.852 0.312 1.00 0.00 C HETATM 40 C33 UNL 1 -7.595 -0.373 1.189 1.00 0.00 C HETATM 41 C34 UNL 1 -8.513 1.835 0.590 1.00 0.00 C HETATM 42 H1 UNL 1 3.912 1.127 4.850 1.00 0.00 H HETATM 43 H2 UNL 1 2.769 -0.093 4.003 1.00 0.00 H HETATM 44 H3 UNL 1 4.982 2.816 3.563 1.00 0.00 H HETATM 45 H4 UNL 1 3.449 3.647 3.091 1.00 0.00 H HETATM 46 H5 UNL 1 4.040 3.895 0.928 1.00 0.00 H HETATM 47 H6 UNL 1 5.703 3.469 1.426 1.00 0.00 H HETATM 48 H7 UNL 1 4.935 1.011 1.220 1.00 0.00 H HETATM 49 H8 UNL 1 6.130 0.327 0.273 1.00 0.00 H HETATM 50 H9 UNL 1 8.969 0.638 0.412 1.00 0.00 H HETATM 51 H10 UNL 1 9.336 1.340 -3.518 1.00 0.00 H HETATM 52 H11 UNL 1 8.832 -1.577 -0.891 1.00 0.00 H HETATM 53 H12 UNL 1 8.091 -0.886 1.403 1.00 0.00 H HETATM 54 H13 UNL 1 6.135 -1.892 -1.082 1.00 0.00 H HETATM 55 H14 UNL 1 7.284 -2.798 -2.601 1.00 0.00 H HETATM 56 H15 UNL 1 6.654 0.581 -2.701 1.00 0.00 H HETATM 57 H16 UNL 1 4.415 -0.862 -1.599 1.00 0.00 H HETATM 58 H17 UNL 1 3.007 0.672 -0.366 1.00 0.00 H HETATM 59 H18 UNL 1 2.517 2.377 -0.040 1.00 0.00 H HETATM 60 H19 UNL 1 1.176 0.138 2.813 1.00 0.00 H HETATM 61 H20 UNL 1 1.040 0.241 -0.353 1.00 0.00 H HETATM 62 H21 UNL 1 0.096 -1.605 2.755 1.00 0.00 H HETATM 63 H22 UNL 1 -0.858 -0.115 2.772 1.00 0.00 H HETATM 64 H23 UNL 1 -1.806 -2.778 3.029 1.00 0.00 H HETATM 65 H24 UNL 1 -2.799 -1.319 2.905 1.00 0.00 H HETATM 66 H25 UNL 1 -3.563 -2.827 1.331 1.00 0.00 H HETATM 67 H26 UNL 1 -1.883 -3.232 0.748 1.00 0.00 H HETATM 68 H27 UNL 1 -2.103 0.642 0.872 1.00 0.00 H HETATM 69 H28 UNL 1 -3.584 -0.035 1.532 1.00 0.00 H HETATM 70 H29 UNL 1 -3.499 0.641 -0.195 1.00 0.00 H HETATM 71 H30 UNL 1 -0.718 -2.116 -0.784 1.00 0.00 H HETATM 72 H31 UNL 1 -1.396 0.875 -1.025 1.00 0.00 H HETATM 73 H32 UNL 1 -0.459 -0.107 -2.161 1.00 0.00 H HETATM 74 H33 UNL 1 -3.325 0.241 -2.182 1.00 0.00 H HETATM 75 H34 UNL 1 -2.344 -0.891 -3.135 1.00 0.00 H HETATM 76 H35 UNL 1 -2.532 -2.605 -1.604 1.00 0.00 H HETATM 77 H36 UNL 1 -4.730 -2.995 -0.841 1.00 0.00 H HETATM 78 H37 UNL 1 -4.057 -3.150 -3.115 1.00 0.00 H HETATM 79 H38 UNL 1 -5.838 -2.786 -2.942 1.00 0.00 H HETATM 80 H39 UNL 1 -4.634 -1.487 -3.478 1.00 0.00 H HETATM 81 H40 UNL 1 -5.413 -0.738 0.166 1.00 0.00 H HETATM 82 H41 UNL 1 -6.566 -0.890 -2.603 1.00 0.00 H HETATM 83 H42 UNL 1 -8.512 -0.111 -1.205 1.00 0.00 H HETATM 84 H43 UNL 1 -7.273 2.524 -1.457 1.00 0.00 H HETATM 85 H44 UNL 1 -7.023 1.501 -2.958 1.00 0.00 H HETATM 86 H45 UNL 1 -8.668 1.828 -2.298 1.00 0.00 H HETATM 87 H46 UNL 1 -6.443 1.346 0.497 1.00 0.00 H HETATM 88 H47 UNL 1 -6.870 -0.418 2.015 1.00 0.00 H HETATM 89 H48 UNL 1 -8.604 -0.296 1.698 1.00 0.00 H HETATM 90 H49 UNL 1 -7.671 -1.316 0.608 1.00 0.00 H HETATM 91 H50 UNL 1 -8.077 2.760 1.019 1.00 0.00 H HETATM 92 H51 UNL 1 -9.112 2.046 -0.322 1.00 0.00 H HETATM 93 H52 UNL 1 -9.177 1.411 1.373 1.00 0.00 H CONECT 1 2 2 42 43 CONECT 2 3 20 CONECT 3 4 44 45 CONECT 4 5 46 47 CONECT 5 6 19 48 CONECT 6 7 CONECT 7 8 17 49 CONECT 8 9 CONECT 9 10 13 50 CONECT 10 11 11 12 CONECT 12 51 CONECT 13 14 15 52 CONECT 14 53 CONECT 15 16 17 54 CONECT 16 55 CONECT 17 18 56 CONECT 18 57 CONECT 19 20 58 59 CONECT 20 21 21 CONECT 21 22 60 CONECT 22 23 23 61 CONECT 23 24 29 CONECT 24 25 62 63 CONECT 25 26 64 65 CONECT 26 27 66 67 CONECT 27 28 29 32 CONECT 28 68 69 70 CONECT 29 30 71 CONECT 30 31 72 73 CONECT 31 32 74 75 CONECT 32 33 76 CONECT 33 34 35 77 CONECT 34 78 79 80 CONECT 35 36 36 81 CONECT 36 37 82 CONECT 37 38 39 83 CONECT 38 84 85 86 CONECT 39 40 41 87 CONECT 40 88 89 90 CONECT 41 91 92 93 END