COMPND HMDB0033898 HETATM 1 O1 UNL 1 -1.607 -0.535 2.431 1.00 0.00 O HETATM 2 C1 UNL 1 -2.771 -0.823 1.786 1.00 0.00 C HETATM 3 C2 UNL 1 -3.689 -1.324 2.726 1.00 0.00 C HETATM 4 C3 UNL 1 -4.884 -1.805 2.757 1.00 0.00 C HETATM 5 C4 UNL 1 -5.593 -2.257 3.979 1.00 0.00 C HETATM 6 C5 UNL 1 -5.057 -2.218 5.231 1.00 0.00 C HETATM 7 C6 UNL 1 -5.784 -2.662 6.346 1.00 0.00 C HETATM 8 C7 UNL 1 -7.060 -3.152 6.216 1.00 0.00 C HETATM 9 O2 UNL 1 -7.768 -3.591 7.341 1.00 0.00 O HETATM 10 C8 UNL 1 -7.608 -3.194 4.954 1.00 0.00 C HETATM 11 C9 UNL 1 -6.881 -2.752 3.860 1.00 0.00 C HETATM 12 C10 UNL 1 -2.661 -0.524 0.384 1.00 0.00 C HETATM 13 C11 UNL 1 -3.623 -0.592 -0.481 1.00 0.00 C HETATM 14 O3 UNL 1 -4.901 -0.986 -0.085 1.00 0.00 O HETATM 15 C12 UNL 1 -3.556 -0.282 -1.938 1.00 0.00 C HETATM 16 O4 UNL 1 -4.291 -1.251 -2.618 1.00 0.00 O HETATM 17 C13 UNL 1 -4.337 1.032 -2.137 1.00 0.00 C HETATM 18 O5 UNL 1 -5.597 0.840 -1.648 1.00 0.00 O HETATM 19 C14 UNL 1 -6.533 1.748 -2.073 1.00 0.00 C HETATM 20 C15 UNL 1 -6.334 3.125 -1.492 1.00 0.00 C HETATM 21 O6 UNL 1 -6.427 3.014 -0.086 1.00 0.00 O HETATM 22 C16 UNL 1 -6.643 1.796 -3.582 1.00 0.00 C HETATM 23 O7 UNL 1 -7.672 2.683 -3.900 1.00 0.00 O HETATM 24 C17 UNL 1 -5.316 2.265 -4.119 1.00 0.00 C HETATM 25 O8 UNL 1 -5.260 2.158 -5.511 1.00 0.00 O HETATM 26 C18 UNL 1 -4.224 1.410 -3.570 1.00 0.00 C HETATM 27 O9 UNL 1 -3.023 2.156 -3.702 1.00 0.00 O HETATM 28 C19 UNL 1 -2.207 -0.180 -2.445 1.00 0.00 C HETATM 29 O10 UNL 1 -1.994 -0.220 -3.681 1.00 0.00 O HETATM 30 C20 UNL 1 -1.047 -0.029 -1.537 1.00 0.00 C HETATM 31 C21 UNL 1 0.186 -0.043 -1.932 1.00 0.00 C HETATM 32 C22 UNL 1 1.454 0.128 -1.315 1.00 0.00 C HETATM 33 C23 UNL 1 2.526 -0.244 -2.052 1.00 0.00 C HETATM 34 O11 UNL 1 2.298 -0.763 -3.337 1.00 0.00 O HETATM 35 C24 UNL 1 3.892 -0.141 -1.618 1.00 0.00 C HETATM 36 O12 UNL 1 4.578 0.523 -2.717 1.00 0.00 O HETATM 37 C25 UNL 1 4.590 -1.483 -1.550 1.00 0.00 C HETATM 38 O13 UNL 1 4.385 -2.096 -2.796 1.00 0.00 O HETATM 39 C26 UNL 1 5.099 -3.283 -2.921 1.00 0.00 C HETATM 40 C27 UNL 1 4.551 -3.970 -4.180 1.00 0.00 C HETATM 41 O14 UNL 1 3.195 -4.192 -3.967 1.00 0.00 O HETATM 42 C28 UNL 1 4.913 -4.221 -1.771 1.00 0.00 C HETATM 43 O15 UNL 1 4.563 -5.513 -2.196 1.00 0.00 O HETATM 44 C29 UNL 1 3.850 -3.752 -0.803 1.00 0.00 C HETATM 45 O16 UNL 1 3.917 -4.581 0.320 1.00 0.00 O HETATM 46 C30 UNL 1 4.246 -2.329 -0.392 1.00 0.00 C HETATM 47 O17 UNL 1 3.261 -1.884 0.447 1.00 0.00 O HETATM 48 C31 UNL 1 4.161 0.723 -0.477 1.00 0.00 C HETATM 49 O18 UNL 1 5.488 1.022 -0.257 1.00 0.00 O HETATM 50 C32 UNL 1 3.225 1.190 0.295 1.00 0.00 C HETATM 51 C33 UNL 1 3.401 2.045 1.449 1.00 0.00 C HETATM 52 O19 UNL 1 2.229 2.308 2.051 1.00 0.00 O HETATM 53 C34 UNL 1 4.428 2.701 2.153 1.00 0.00 C HETATM 54 C35 UNL 1 5.712 2.839 2.054 1.00 0.00 C HETATM 55 C36 UNL 1 6.562 3.623 2.986 1.00 0.00 C HETATM 56 C37 UNL 1 6.107 4.289 4.077 1.00 0.00 C HETATM 57 C38 UNL 1 6.993 5.006 4.889 1.00 0.00 C HETATM 58 C39 UNL 1 8.329 5.064 4.620 1.00 0.00 C HETATM 59 O20 UNL 1 9.228 5.772 5.416 1.00 0.00 O HETATM 60 C40 UNL 1 8.807 4.393 3.516 1.00 0.00 C HETATM 61 C41 UNL 1 7.931 3.691 2.723 1.00 0.00 C HETATM 62 C42 UNL 1 1.800 0.875 -0.131 1.00 0.00 C HETATM 63 O21 UNL 1 0.956 1.362 0.653 1.00 0.00 O HETATM 64 C43 UNL 1 -1.277 -0.221 -0.105 1.00 0.00 C HETATM 65 O22 UNL 1 -0.359 -0.166 0.715 1.00 0.00 O HETATM 66 H1 UNL 1 -3.264 -1.301 3.800 1.00 0.00 H HETATM 67 H2 UNL 1 -5.410 -1.933 1.845 1.00 0.00 H HETATM 68 H3 UNL 1 -4.065 -1.847 5.402 1.00 0.00 H HETATM 69 H4 UNL 1 -5.347 -2.627 7.338 1.00 0.00 H HETATM 70 H5 UNL 1 -8.357 -3.016 7.905 1.00 0.00 H HETATM 71 H6 UNL 1 -8.607 -3.574 4.815 1.00 0.00 H HETATM 72 H7 UNL 1 -7.330 -2.793 2.872 1.00 0.00 H HETATM 73 H8 UNL 1 -5.453 -0.219 0.327 1.00 0.00 H HETATM 74 H9 UNL 1 -4.097 -2.153 -2.212 1.00 0.00 H HETATM 75 H10 UNL 1 -3.759 1.781 -1.506 1.00 0.00 H HETATM 76 H11 UNL 1 -7.533 1.383 -1.699 1.00 0.00 H HETATM 77 H12 UNL 1 -7.197 3.747 -1.804 1.00 0.00 H HETATM 78 H13 UNL 1 -5.382 3.586 -1.781 1.00 0.00 H HETATM 79 H14 UNL 1 -7.367 2.772 0.108 1.00 0.00 H HETATM 80 H15 UNL 1 -6.932 0.796 -3.951 1.00 0.00 H HETATM 81 H16 UNL 1 -7.299 3.272 -4.626 1.00 0.00 H HETATM 82 H17 UNL 1 -5.176 3.320 -3.788 1.00 0.00 H HETATM 83 H18 UNL 1 -4.506 2.750 -5.795 1.00 0.00 H HETATM 84 H19 UNL 1 -4.142 0.517 -4.222 1.00 0.00 H HETATM 85 H20 UNL 1 -2.814 2.614 -2.866 1.00 0.00 H HETATM 86 H21 UNL 1 0.200 -0.217 -3.082 1.00 0.00 H HETATM 87 H22 UNL 1 2.125 -0.136 -4.107 1.00 0.00 H HETATM 88 H23 UNL 1 5.532 0.359 -2.588 1.00 0.00 H HETATM 89 H24 UNL 1 5.693 -1.239 -1.535 1.00 0.00 H HETATM 90 H25 UNL 1 6.171 -3.119 -3.069 1.00 0.00 H HETATM 91 H26 UNL 1 5.051 -4.950 -4.329 1.00 0.00 H HETATM 92 H27 UNL 1 4.672 -3.307 -5.058 1.00 0.00 H HETATM 93 H28 UNL 1 2.695 -3.913 -4.768 1.00 0.00 H HETATM 94 H29 UNL 1 5.854 -4.330 -1.171 1.00 0.00 H HETATM 95 H30 UNL 1 5.313 -6.147 -2.072 1.00 0.00 H HETATM 96 H31 UNL 1 2.849 -3.799 -1.228 1.00 0.00 H HETATM 97 H32 UNL 1 3.147 -5.180 0.380 1.00 0.00 H HETATM 98 H33 UNL 1 5.163 -2.488 0.249 1.00 0.00 H HETATM 99 H34 UNL 1 3.216 -2.509 1.214 1.00 0.00 H HETATM 100 H35 UNL 1 5.958 1.570 -0.991 1.00 0.00 H HETATM 101 H36 UNL 1 4.071 3.299 3.094 1.00 0.00 H HETATM 102 H37 UNL 1 6.216 2.377 1.255 1.00 0.00 H HETATM 103 H38 UNL 1 5.064 4.285 4.348 1.00 0.00 H HETATM 104 H39 UNL 1 6.604 5.535 5.763 1.00 0.00 H HETATM 105 H40 UNL 1 9.392 6.739 5.177 1.00 0.00 H HETATM 106 H41 UNL 1 9.860 4.397 3.242 1.00 0.00 H HETATM 107 H42 UNL 1 8.310 3.169 1.861 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 12 CONECT 3 4 4 66 CONECT 4 5 67 CONECT 5 6 6 11 CONECT 6 7 68 CONECT 7 8 8 69 CONECT 8 9 10 CONECT 9 70 CONECT 10 11 11 71 CONECT 11 72 CONECT 12 13 13 64 CONECT 13 14 15 CONECT 14 73 CONECT 15 16 17 28 CONECT 16 74 CONECT 17 18 26 75 CONECT 18 19 CONECT 19 20 22 76 CONECT 20 21 77 78 CONECT 21 79 CONECT 22 23 24 80 CONECT 23 81 CONECT 24 25 26 82 CONECT 25 83 CONECT 26 27 84 CONECT 27 85 CONECT 28 29 29 30 CONECT 30 31 31 64 CONECT 31 32 86 CONECT 32 33 33 62 CONECT 33 34 35 CONECT 34 87 CONECT 35 36 37 48 CONECT 36 88 CONECT 37 38 46 89 CONECT 38 39 CONECT 39 40 42 90 CONECT 40 41 91 92 CONECT 41 93 CONECT 42 43 44 94 CONECT 43 95 CONECT 44 45 46 96 CONECT 45 97 CONECT 46 47 98 CONECT 47 99 CONECT 48 49 50 50 CONECT 49 100 CONECT 50 51 62 CONECT 51 52 52 53 CONECT 53 54 54 101 CONECT 54 55 102 CONECT 55 56 56 61 CONECT 56 57 103 CONECT 57 58 58 104 CONECT 58 59 60 CONECT 59 105 CONECT 60 61 61 106 CONECT 61 107 CONECT 62 63 63 CONECT 64 65 65 END