COMPND HMDB0038350 HETATM 1 C1 UNL 1 1.156 4.300 1.084 1.00 0.00 C HETATM 2 O1 UNL 1 1.954 3.366 0.436 1.00 0.00 O HETATM 3 C2 UNL 1 2.141 2.276 1.249 1.00 0.00 C HETATM 4 O2 UNL 1 3.505 2.181 1.568 1.00 0.00 O HETATM 5 C3 UNL 1 4.083 1.171 0.845 1.00 0.00 C HETATM 6 C4 UNL 1 4.179 -0.106 1.614 1.00 0.00 C HETATM 7 C5 UNL 1 3.042 -0.800 1.706 1.00 0.00 C HETATM 8 C6 UNL 1 1.741 -0.100 1.608 1.00 0.00 C HETATM 9 C7 UNL 1 1.823 0.941 0.549 1.00 0.00 C HETATM 10 C8 UNL 1 0.611 1.174 -0.272 1.00 0.00 C HETATM 11 C9 UNL 1 -0.241 -0.032 -0.488 1.00 0.00 C HETATM 12 C10 UNL 1 -0.616 -0.646 0.868 1.00 0.00 C HETATM 13 C11 UNL 1 -1.338 0.398 1.636 1.00 0.00 C HETATM 14 C12 UNL 1 -1.347 -1.901 0.572 1.00 0.00 C HETATM 15 C13 UNL 1 -2.753 -2.029 1.005 1.00 0.00 C HETATM 16 C14 UNL 1 -3.182 -3.454 0.561 1.00 0.00 C HETATM 17 C15 UNL 1 -3.730 -1.124 0.267 1.00 0.00 C HETATM 18 C16 UNL 1 -5.121 -1.360 0.815 1.00 0.00 C HETATM 19 C17 UNL 1 -6.118 -1.779 0.086 1.00 0.00 C HETATM 20 C18 UNL 1 -7.457 -1.991 0.688 1.00 0.00 C HETATM 21 C19 UNL 1 -7.773 -3.499 0.606 1.00 0.00 C HETATM 22 C20 UNL 1 -7.387 -1.693 2.168 1.00 0.00 C HETATM 23 O3 UNL 1 -8.473 -1.277 0.103 1.00 0.00 O HETATM 24 C21 UNL 1 -8.217 0.075 0.165 1.00 0.00 C HETATM 25 O4 UNL 1 -9.166 0.741 0.959 1.00 0.00 O HETATM 26 C22 UNL 1 -10.205 1.249 0.212 1.00 0.00 C HETATM 27 C23 UNL 1 -11.389 1.427 1.162 1.00 0.00 C HETATM 28 O5 UNL 1 -12.431 1.940 0.395 1.00 0.00 O HETATM 29 C24 UNL 1 -10.576 0.286 -0.890 1.00 0.00 C HETATM 30 O6 UNL 1 -11.739 0.688 -1.546 1.00 0.00 O HETATM 31 C25 UNL 1 -9.463 0.297 -1.935 1.00 0.00 C HETATM 32 O7 UNL 1 -9.301 -0.972 -2.460 1.00 0.00 O HETATM 33 C26 UNL 1 -8.206 0.700 -1.217 1.00 0.00 C HETATM 34 O8 UNL 1 -7.050 0.349 -1.879 1.00 0.00 O HETATM 35 C27 UNL 1 -0.536 -3.045 1.156 1.00 0.00 C HETATM 36 C28 UNL 1 0.872 -2.455 1.188 1.00 0.00 C HETATM 37 C29 UNL 1 0.623 -1.038 1.638 1.00 0.00 C HETATM 38 C30 UNL 1 0.129 -1.219 3.092 1.00 0.00 C HETATM 39 C31 UNL 1 3.081 0.969 -0.273 1.00 0.00 C HETATM 40 C32 UNL 1 3.381 -0.187 -1.127 1.00 0.00 C HETATM 41 C33 UNL 1 4.837 -0.606 -1.086 1.00 0.00 C HETATM 42 C34 UNL 1 5.785 0.507 -0.794 1.00 0.00 C HETATM 43 O9 UNL 1 7.020 0.013 -0.415 1.00 0.00 O HETATM 44 C35 UNL 1 8.065 0.332 -1.277 1.00 0.00 C HETATM 45 O10 UNL 1 9.015 1.098 -0.654 1.00 0.00 O HETATM 46 C36 UNL 1 9.973 1.543 -1.525 1.00 0.00 C HETATM 47 C37 UNL 1 9.455 2.284 -2.729 1.00 0.00 C HETATM 48 O11 UNL 1 10.591 2.685 -3.474 1.00 0.00 O HETATM 49 C38 UNL 1 10.788 0.373 -1.987 1.00 0.00 C HETATM 50 O12 UNL 1 11.154 0.618 -3.335 1.00 0.00 O HETATM 51 C39 UNL 1 10.116 -0.949 -1.927 1.00 0.00 C HETATM 52 O13 UNL 1 10.600 -1.646 -0.815 1.00 0.00 O HETATM 53 C40 UNL 1 8.613 -0.921 -1.890 1.00 0.00 C HETATM 54 O14 UNL 1 8.147 -1.027 -3.193 1.00 0.00 O HETATM 55 C41 UNL 1 5.365 1.542 0.178 1.00 0.00 C HETATM 56 C42 UNL 1 6.480 1.716 1.224 1.00 0.00 C HETATM 57 C43 UNL 1 5.220 2.916 -0.459 1.00 0.00 C HETATM 58 H1 UNL 1 0.987 5.197 0.426 1.00 0.00 H HETATM 59 H2 UNL 1 0.179 3.915 1.409 1.00 0.00 H HETATM 60 H3 UNL 1 1.652 4.656 2.037 1.00 0.00 H HETATM 61 H4 UNL 1 1.602 2.333 2.208 1.00 0.00 H HETATM 62 H5 UNL 1 5.106 -0.441 2.062 1.00 0.00 H HETATM 63 H6 UNL 1 3.077 -1.856 1.853 1.00 0.00 H HETATM 64 H7 UNL 1 1.699 0.461 2.610 1.00 0.00 H HETATM 65 H8 UNL 1 0.975 1.478 -1.303 1.00 0.00 H HETATM 66 H9 UNL 1 -0.023 2.011 0.043 1.00 0.00 H HETATM 67 H10 UNL 1 -1.197 0.292 -0.948 1.00 0.00 H HETATM 68 H11 UNL 1 0.186 -0.792 -1.161 1.00 0.00 H HETATM 69 H12 UNL 1 -1.643 1.259 0.982 1.00 0.00 H HETATM 70 H13 UNL 1 -2.136 0.039 2.301 1.00 0.00 H HETATM 71 H14 UNL 1 -0.594 0.886 2.337 1.00 0.00 H HETATM 72 H15 UNL 1 -1.360 -2.134 -0.546 1.00 0.00 H HETATM 73 H16 UNL 1 -2.976 -1.980 2.064 1.00 0.00 H HETATM 74 H17 UNL 1 -3.172 -3.499 -0.555 1.00 0.00 H HETATM 75 H18 UNL 1 -4.212 -3.666 0.885 1.00 0.00 H HETATM 76 H19 UNL 1 -2.476 -4.211 0.927 1.00 0.00 H HETATM 77 H20 UNL 1 -3.471 -0.055 0.320 1.00 0.00 H HETATM 78 H21 UNL 1 -3.791 -1.391 -0.809 1.00 0.00 H HETATM 79 H22 UNL 1 -5.216 -1.149 1.873 1.00 0.00 H HETATM 80 H23 UNL 1 -5.922 -1.970 -0.978 1.00 0.00 H HETATM 81 H24 UNL 1 -7.991 -3.710 -0.441 1.00 0.00 H HETATM 82 H25 UNL 1 -6.979 -4.101 1.053 1.00 0.00 H HETATM 83 H26 UNL 1 -8.688 -3.615 1.241 1.00 0.00 H HETATM 84 H27 UNL 1 -8.356 -1.978 2.668 1.00 0.00 H HETATM 85 H28 UNL 1 -7.101 -0.661 2.404 1.00 0.00 H HETATM 86 H29 UNL 1 -6.632 -2.366 2.663 1.00 0.00 H HETATM 87 H30 UNL 1 -7.241 0.279 0.637 1.00 0.00 H HETATM 88 H31 UNL 1 -9.992 2.225 -0.265 1.00 0.00 H HETATM 89 H32 UNL 1 -11.672 0.427 1.555 1.00 0.00 H HETATM 90 H33 UNL 1 -11.115 2.074 2.000 1.00 0.00 H HETATM 91 H34 UNL 1 -12.914 2.641 0.877 1.00 0.00 H HETATM 92 H35 UNL 1 -10.668 -0.720 -0.453 1.00 0.00 H HETATM 93 H36 UNL 1 -12.392 -0.074 -1.476 1.00 0.00 H HETATM 94 H37 UNL 1 -9.715 1.036 -2.730 1.00 0.00 H HETATM 95 H38 UNL 1 -10.151 -1.365 -2.756 1.00 0.00 H HETATM 96 H39 UNL 1 -8.158 1.812 -1.052 1.00 0.00 H HETATM 97 H40 UNL 1 -6.301 0.827 -1.402 1.00 0.00 H HETATM 98 H41 UNL 1 -0.883 -3.373 2.134 1.00 0.00 H HETATM 99 H42 UNL 1 -0.495 -3.932 0.501 1.00 0.00 H HETATM 100 H43 UNL 1 1.260 -2.543 0.174 1.00 0.00 H HETATM 101 H44 UNL 1 1.520 -3.042 1.873 1.00 0.00 H HETATM 102 H45 UNL 1 0.319 -0.303 3.695 1.00 0.00 H HETATM 103 H46 UNL 1 -0.879 -1.609 3.153 1.00 0.00 H HETATM 104 H47 UNL 1 0.819 -1.981 3.531 1.00 0.00 H HETATM 105 H48 UNL 1 3.063 1.920 -0.843 1.00 0.00 H HETATM 106 H49 UNL 1 2.792 -1.103 -0.931 1.00 0.00 H HETATM 107 H50 UNL 1 3.163 0.079 -2.187 1.00 0.00 H HETATM 108 H51 UNL 1 5.125 -1.051 -2.062 1.00 0.00 H HETATM 109 H52 UNL 1 4.986 -1.410 -0.338 1.00 0.00 H HETATM 110 H53 UNL 1 5.978 1.067 -1.766 1.00 0.00 H HETATM 111 H54 UNL 1 7.603 0.936 -2.081 1.00 0.00 H HETATM 112 H55 UNL 1 10.668 2.251 -1.008 1.00 0.00 H HETATM 113 H56 UNL 1 8.918 1.592 -3.442 1.00 0.00 H HETATM 114 H57 UNL 1 8.893 3.192 -2.506 1.00 0.00 H HETATM 115 H58 UNL 1 10.329 3.086 -4.330 1.00 0.00 H HETATM 116 H59 UNL 1 11.718 0.326 -1.362 1.00 0.00 H HETATM 117 H60 UNL 1 11.984 0.126 -3.509 1.00 0.00 H HETATM 118 H61 UNL 1 10.462 -1.567 -2.809 1.00 0.00 H HETATM 119 H62 UNL 1 10.387 -1.080 -0.032 1.00 0.00 H HETATM 120 H63 UNL 1 8.287 -1.841 -1.356 1.00 0.00 H HETATM 121 H64 UNL 1 7.183 -1.078 -3.290 1.00 0.00 H HETATM 122 H65 UNL 1 6.042 1.996 2.206 1.00 0.00 H HETATM 123 H66 UNL 1 7.179 2.467 0.845 1.00 0.00 H HETATM 124 H67 UNL 1 6.924 0.711 1.373 1.00 0.00 H HETATM 125 H68 UNL 1 6.252 3.317 -0.572 1.00 0.00 H HETATM 126 H69 UNL 1 4.770 2.880 -1.449 1.00 0.00 H HETATM 127 H70 UNL 1 4.699 3.555 0.265 1.00 0.00 H CONECT 1 2 58 59 60 CONECT 2 3 CONECT 3 4 9 61 CONECT 4 5 CONECT 5 6 39 55 CONECT 6 7 7 62 CONECT 7 8 63 CONECT 8 9 37 64 CONECT 9 10 39 CONECT 10 11 65 66 CONECT 11 12 67 68 CONECT 12 13 14 37 CONECT 13 69 70 71 CONECT 14 15 35 72 CONECT 15 16 17 73 CONECT 16 74 75 76 CONECT 17 18 77 78 CONECT 18 19 19 79 CONECT 19 20 80 CONECT 20 21 22 23 CONECT 21 81 82 83 CONECT 22 84 85 86 CONECT 23 24 CONECT 24 25 33 87 CONECT 25 26 CONECT 26 27 29 88 CONECT 27 28 89 90 CONECT 28 91 CONECT 29 30 31 92 CONECT 30 93 CONECT 31 32 33 94 CONECT 32 95 CONECT 33 34 96 CONECT 34 97 CONECT 35 36 98 99 CONECT 36 37 100 101 CONECT 37 38 CONECT 38 102 103 104 CONECT 39 40 105 CONECT 40 41 106 107 CONECT 41 42 108 109 CONECT 42 43 55 110 CONECT 43 44 CONECT 44 45 53 111 CONECT 45 46 CONECT 46 47 49 112 CONECT 47 48 113 114 CONECT 48 115 CONECT 49 50 51 116 CONECT 50 117 CONECT 51 52 53 118 CONECT 52 119 CONECT 53 54 120 CONECT 54 121 CONECT 55 56 57 CONECT 56 122 123 124 CONECT 57 125 126 127 END