COMPND HMDB0002398 HETATM 1 C1 UNL 1 2.520 -3.629 0.876 1.00 0.00 C HETATM 2 C2 UNL 1 2.613 -2.922 -0.411 1.00 0.00 C HETATM 3 C3 UNL 1 3.911 -2.478 -0.880 1.00 0.00 C HETATM 4 C4 UNL 1 5.073 -2.910 -0.477 1.00 0.00 C HETATM 5 C5 UNL 1 6.367 -2.445 -0.927 1.00 0.00 C HETATM 6 C6 UNL 1 7.470 -3.039 -0.540 1.00 0.00 C HETATM 7 C7 UNL 1 7.397 -4.237 0.365 1.00 0.00 C HETATM 8 C8 UNL 1 8.773 -2.443 -0.803 1.00 0.00 C HETATM 9 O1 UNL 1 9.858 -3.044 -0.601 1.00 0.00 O HETATM 10 O2 UNL 1 8.883 -1.118 -1.286 1.00 0.00 O HETATM 11 C9 UNL 1 10.178 -0.563 -1.527 1.00 0.00 C HETATM 12 O3 UNL 1 10.626 -0.074 -0.227 1.00 0.00 O HETATM 13 C10 UNL 1 11.874 0.483 -0.543 1.00 0.00 C HETATM 14 C11 UNL 1 12.929 0.168 0.439 1.00 0.00 C HETATM 15 O4 UNL 1 14.098 0.835 0.135 1.00 0.00 O HETATM 16 C12 UNL 1 15.186 0.436 0.930 1.00 0.00 C HETATM 17 O5 UNL 1 15.563 1.439 1.773 1.00 0.00 O HETATM 18 C13 UNL 1 16.668 2.169 1.424 1.00 0.00 C HETATM 19 C14 UNL 1 16.514 3.527 2.103 1.00 0.00 C HETATM 20 O6 UNL 1 17.538 4.402 1.835 1.00 0.00 O HETATM 21 C15 UNL 1 16.793 2.400 -0.056 1.00 0.00 C HETATM 22 O7 UNL 1 18.070 2.959 -0.287 1.00 0.00 O HETATM 23 C16 UNL 1 16.734 1.117 -0.856 1.00 0.00 C HETATM 24 O8 UNL 1 15.825 1.250 -1.907 1.00 0.00 O HETATM 25 C17 UNL 1 16.332 -0.006 0.078 1.00 0.00 C HETATM 26 O9 UNL 1 17.408 -0.353 0.866 1.00 0.00 O HETATM 27 C18 UNL 1 11.605 1.892 -0.918 1.00 0.00 C HETATM 28 O10 UNL 1 12.707 2.683 -1.138 1.00 0.00 O HETATM 29 C19 UNL 1 10.717 1.854 -2.158 1.00 0.00 C HETATM 30 O11 UNL 1 9.659 2.746 -1.978 1.00 0.00 O HETATM 31 C20 UNL 1 10.150 0.511 -2.499 1.00 0.00 C HETATM 32 O12 UNL 1 10.849 0.070 -3.654 1.00 0.00 O HETATM 33 C21 UNL 1 1.495 -2.505 -0.980 1.00 0.00 C HETATM 34 C22 UNL 1 0.155 -2.646 -0.460 1.00 0.00 C HETATM 35 C23 UNL 1 -0.838 -2.256 -1.262 1.00 0.00 C HETATM 36 C24 UNL 1 -2.194 -2.361 -0.764 1.00 0.00 C HETATM 37 C25 UNL 1 -3.287 -2.085 -1.463 1.00 0.00 C HETATM 38 C26 UNL 1 -3.074 -1.659 -2.857 1.00 0.00 C HETATM 39 C27 UNL 1 -4.606 -2.022 -0.882 1.00 0.00 C HETATM 40 C28 UNL 1 -5.676 -1.827 -1.622 1.00 0.00 C HETATM 41 C29 UNL 1 -7.007 -1.748 -1.006 1.00 0.00 C HETATM 42 C30 UNL 1 -8.074 -1.622 -1.736 1.00 0.00 C HETATM 43 C31 UNL 1 -7.978 -1.567 -3.212 1.00 0.00 C HETATM 44 C32 UNL 1 -9.372 -1.373 -1.058 1.00 0.00 C HETATM 45 O13 UNL 1 -10.420 -1.345 -1.695 1.00 0.00 O HETATM 46 O14 UNL 1 -9.389 -1.154 0.303 1.00 0.00 O HETATM 47 C33 UNL 1 -10.567 -0.880 1.060 1.00 0.00 C HETATM 48 O15 UNL 1 -10.451 0.581 1.152 1.00 0.00 O HETATM 49 C34 UNL 1 -11.658 0.948 1.823 1.00 0.00 C HETATM 50 C35 UNL 1 -11.973 2.333 1.391 1.00 0.00 C HETATM 51 O16 UNL 1 -13.081 2.940 1.856 1.00 0.00 O HETATM 52 C36 UNL 1 -14.298 2.356 1.659 1.00 0.00 C HETATM 53 O17 UNL 1 -14.976 3.020 0.576 1.00 0.00 O HETATM 54 C37 UNL 1 -15.960 2.196 0.108 1.00 0.00 C HETATM 55 C38 UNL 1 -17.026 2.976 -0.667 1.00 0.00 C HETATM 56 O18 UNL 1 -18.046 2.118 -1.085 1.00 0.00 O HETATM 57 C39 UNL 1 -16.573 1.246 1.064 1.00 0.00 C HETATM 58 O19 UNL 1 -16.181 -0.099 0.814 1.00 0.00 O HETATM 59 C40 UNL 1 -16.426 1.580 2.517 1.00 0.00 C HETATM 60 O20 UNL 1 -17.619 2.155 3.011 1.00 0.00 O HETATM 61 C41 UNL 1 -15.245 2.468 2.797 1.00 0.00 C HETATM 62 O21 UNL 1 -14.671 2.285 4.030 1.00 0.00 O HETATM 63 C42 UNL 1 -11.373 0.724 3.266 1.00 0.00 C HETATM 64 O22 UNL 1 -12.441 0.200 3.983 1.00 0.00 O HETATM 65 C43 UNL 1 -10.244 -0.306 3.394 1.00 0.00 C HETATM 66 O23 UNL 1 -9.032 0.272 2.993 1.00 0.00 O HETATM 67 C44 UNL 1 -10.499 -1.441 2.416 1.00 0.00 C HETATM 68 O24 UNL 1 -11.621 -2.167 2.808 1.00 0.00 O HETATM 69 H1 UNL 1 3.452 -3.594 1.489 1.00 0.00 H HETATM 70 H2 UNL 1 1.728 -3.080 1.466 1.00 0.00 H HETATM 71 H3 UNL 1 2.152 -4.675 0.792 1.00 0.00 H HETATM 72 H4 UNL 1 3.940 -1.696 -1.648 1.00 0.00 H HETATM 73 H5 UNL 1 5.055 -3.707 0.284 1.00 0.00 H HETATM 74 H6 UNL 1 6.461 -1.587 -1.597 1.00 0.00 H HETATM 75 H7 UNL 1 6.847 -3.970 1.277 1.00 0.00 H HETATM 76 H8 UNL 1 8.402 -4.597 0.575 1.00 0.00 H HETATM 77 H9 UNL 1 6.787 -4.980 -0.214 1.00 0.00 H HETATM 78 H10 UNL 1 10.889 -1.395 -1.630 1.00 0.00 H HETATM 79 H11 UNL 1 12.179 -0.022 -1.530 1.00 0.00 H HETATM 80 H12 UNL 1 13.112 -0.933 0.378 1.00 0.00 H HETATM 81 H13 UNL 1 12.625 0.463 1.481 1.00 0.00 H HETATM 82 H14 UNL 1 14.875 -0.430 1.590 1.00 0.00 H HETATM 83 H15 UNL 1 17.642 1.736 1.762 1.00 0.00 H HETATM 84 H16 UNL 1 15.510 3.888 1.820 1.00 0.00 H HETATM 85 H17 UNL 1 16.478 3.287 3.206 1.00 0.00 H HETATM 86 H18 UNL 1 18.412 3.987 1.762 1.00 0.00 H HETATM 87 H19 UNL 1 16.075 3.154 -0.429 1.00 0.00 H HETATM 88 H20 UNL 1 18.273 2.988 -1.255 1.00 0.00 H HETATM 89 H21 UNL 1 17.717 0.892 -1.311 1.00 0.00 H HETATM 90 H22 UNL 1 15.377 2.134 -1.882 1.00 0.00 H HETATM 91 H23 UNL 1 16.063 -0.933 -0.518 1.00 0.00 H HETATM 92 H24 UNL 1 17.682 -1.302 0.750 1.00 0.00 H HETATM 93 H25 UNL 1 10.962 2.343 -0.110 1.00 0.00 H HETATM 94 H26 UNL 1 12.738 3.377 -0.427 1.00 0.00 H HETATM 95 H27 UNL 1 11.384 2.240 -2.997 1.00 0.00 H HETATM 96 H28 UNL 1 9.805 3.506 -2.607 1.00 0.00 H HETATM 97 H29 UNL 1 9.091 0.672 -2.901 1.00 0.00 H HETATM 98 H30 UNL 1 10.568 0.719 -4.374 1.00 0.00 H HETATM 99 H31 UNL 1 1.672 -2.005 -1.960 1.00 0.00 H HETATM 100 H32 UNL 1 -0.033 -3.033 0.514 1.00 0.00 H HETATM 101 H33 UNL 1 -0.663 -1.880 -2.254 1.00 0.00 H HETATM 102 H34 UNL 1 -2.390 -2.687 0.268 1.00 0.00 H HETATM 103 H35 UNL 1 -2.286 -0.840 -2.873 1.00 0.00 H HETATM 104 H36 UNL 1 -2.610 -2.477 -3.480 1.00 0.00 H HETATM 105 H37 UNL 1 -3.922 -1.256 -3.386 1.00 0.00 H HETATM 106 H38 UNL 1 -4.695 -2.137 0.197 1.00 0.00 H HETATM 107 H39 UNL 1 -5.622 -1.725 -2.705 1.00 0.00 H HETATM 108 H40 UNL 1 -7.075 -1.793 0.063 1.00 0.00 H HETATM 109 H41 UNL 1 -8.936 -1.239 -3.680 1.00 0.00 H HETATM 110 H42 UNL 1 -7.237 -0.791 -3.486 1.00 0.00 H HETATM 111 H43 UNL 1 -7.650 -2.515 -3.669 1.00 0.00 H HETATM 112 H44 UNL 1 -11.498 -0.989 0.484 1.00 0.00 H HETATM 113 H45 UNL 1 -12.435 0.274 1.413 1.00 0.00 H HETATM 114 H46 UNL 1 -12.024 2.315 0.255 1.00 0.00 H HETATM 115 H47 UNL 1 -11.088 3.029 1.618 1.00 0.00 H HETATM 116 H48 UNL 1 -14.174 1.346 1.261 1.00 0.00 H HETATM 117 H49 UNL 1 -15.468 1.564 -0.697 1.00 0.00 H HETATM 118 H50 UNL 1 -17.423 3.752 -0.017 1.00 0.00 H HETATM 119 H51 UNL 1 -16.582 3.378 -1.610 1.00 0.00 H HETATM 120 H52 UNL 1 -17.795 1.540 -1.845 1.00 0.00 H HETATM 121 H53 UNL 1 -17.683 1.220 0.845 1.00 0.00 H HETATM 122 H54 UNL 1 -16.601 -0.331 -0.054 1.00 0.00 H HETATM 123 H55 UNL 1 -16.278 0.636 3.080 1.00 0.00 H HETATM 124 H56 UNL 1 -17.703 3.095 2.710 1.00 0.00 H HETATM 125 H57 UNL 1 -15.632 3.549 2.783 1.00 0.00 H HETATM 126 H58 UNL 1 -14.181 3.129 4.245 1.00 0.00 H HETATM 127 H59 UNL 1 -10.999 1.672 3.701 1.00 0.00 H HETATM 128 H60 UNL 1 -13.151 -0.110 3.365 1.00 0.00 H HETATM 129 H61 UNL 1 -10.205 -0.729 4.408 1.00 0.00 H HETATM 130 H62 UNL 1 -8.832 1.089 3.511 1.00 0.00 H HETATM 131 H63 UNL 1 -9.625 -2.137 2.541 1.00 0.00 H HETATM 132 H64 UNL 1 -12.119 -2.415 2.000 1.00 0.00 H CONECT 1 2 69 70 71 CONECT 2 3 33 33 CONECT 3 4 4 72 CONECT 4 5 73 CONECT 5 6 6 74 CONECT 6 7 8 CONECT 7 75 76 77 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 31 78 CONECT 12 13 CONECT 13 14 27 79 CONECT 14 15 80 81 CONECT 15 16 CONECT 16 17 25 82 CONECT 17 18 CONECT 18 19 21 83 CONECT 19 20 84 85 CONECT 20 86 CONECT 21 22 23 87 CONECT 22 88 CONECT 23 24 25 89 CONECT 24 90 CONECT 25 26 91 CONECT 26 92 CONECT 27 28 29 93 CONECT 28 94 CONECT 29 30 31 95 CONECT 30 96 CONECT 31 32 97 CONECT 32 98 CONECT 33 34 99 CONECT 34 35 35 100 CONECT 35 36 101 CONECT 36 37 37 102 CONECT 37 38 39 CONECT 38 103 104 105 CONECT 39 40 40 106 CONECT 40 41 107 CONECT 41 42 42 108 CONECT 42 43 44 CONECT 43 109 110 111 CONECT 44 45 45 46 CONECT 46 47 CONECT 47 48 67 112 CONECT 48 49 CONECT 49 50 63 113 CONECT 50 51 114 115 CONECT 51 52 CONECT 52 53 61 116 CONECT 53 54 CONECT 54 55 57 117 CONECT 55 56 118 119 CONECT 56 120 CONECT 57 58 59 121 CONECT 58 122 CONECT 59 60 61 123 CONECT 60 124 CONECT 61 62 125 CONECT 62 126 CONECT 63 64 65 127 CONECT 64 128 CONECT 65 66 67 129 CONECT 66 130 CONECT 67 68 131 CONECT 68 132 END