COMPND HMDB0031227 HETATM 1 C1 UNL 1 6.897 -3.093 -0.334 1.00 0.00 C HETATM 2 C2 UNL 1 5.761 -2.419 -0.313 1.00 0.00 C HETATM 3 C3 UNL 1 5.816 -0.934 -0.300 1.00 0.00 C HETATM 4 C4 UNL 1 5.779 -0.549 1.165 1.00 0.00 C HETATM 5 C5 UNL 1 7.220 -0.533 -0.809 1.00 0.00 C HETATM 6 O1 UNL 1 4.917 -0.282 -1.124 1.00 0.00 O HETATM 7 C6 UNL 1 3.562 -0.299 -1.164 1.00 0.00 C HETATM 8 C7 UNL 1 2.907 -1.237 -1.954 1.00 0.00 C HETATM 9 C8 UNL 1 1.521 -1.255 -1.975 1.00 0.00 C HETATM 10 C9 UNL 1 0.729 -0.365 -1.235 1.00 0.00 C HETATM 11 O2 UNL 1 -0.598 -0.477 -1.322 1.00 0.00 O HETATM 12 C10 UNL 1 -1.668 -0.692 -0.578 1.00 0.00 C HETATM 13 C11 UNL 1 -2.063 -1.866 0.013 1.00 0.00 C HETATM 14 C12 UNL 1 -3.215 -1.975 0.770 1.00 0.00 C HETATM 15 C13 UNL 1 -4.024 -0.899 0.966 1.00 0.00 C HETATM 16 C14 UNL 1 -5.251 -0.986 1.766 1.00 0.00 C HETATM 17 C15 UNL 1 -6.213 -2.037 1.269 1.00 0.00 C HETATM 18 C16 UNL 1 -4.839 -1.404 3.182 1.00 0.00 C HETATM 19 C17 UNL 1 -5.995 0.292 1.862 1.00 0.00 C HETATM 20 C18 UNL 1 -7.060 0.552 1.107 1.00 0.00 C HETATM 21 C19 UNL 1 -3.676 0.297 0.398 1.00 0.00 C HETATM 22 O3 UNL 1 -4.467 1.335 0.591 1.00 0.00 O HETATM 23 C20 UNL 1 -4.234 2.513 0.096 1.00 0.00 C HETATM 24 O4 UNL 1 -5.043 3.476 0.322 1.00 0.00 O HETATM 25 C21 UNL 1 -3.105 2.707 -0.674 1.00 0.00 C HETATM 26 C22 UNL 1 -2.868 4.057 -1.224 1.00 0.00 C HETATM 27 C23 UNL 1 -1.675 4.117 -2.130 1.00 0.00 C HETATM 28 C24 UNL 1 -4.089 4.413 -2.074 1.00 0.00 C HETATM 29 C25 UNL 1 -2.748 5.033 -0.128 1.00 0.00 C HETATM 30 C26 UNL 1 -3.180 6.287 -0.262 1.00 0.00 C HETATM 31 C27 UNL 1 -2.259 1.641 -0.892 1.00 0.00 C HETATM 32 C28 UNL 1 -2.523 0.402 -0.358 1.00 0.00 C HETATM 33 O5 UNL 1 -3.604 -3.168 1.361 1.00 0.00 O HETATM 34 C29 UNL 1 -2.838 -4.329 1.260 1.00 0.00 C HETATM 35 C30 UNL 1 -3.633 -5.476 0.656 1.00 0.00 C HETATM 36 C31 UNL 1 -2.508 -4.766 2.685 1.00 0.00 C HETATM 37 C32 UNL 1 -1.617 -4.194 0.454 1.00 0.00 C HETATM 38 C33 UNL 1 -1.271 -3.071 -0.110 1.00 0.00 C HETATM 39 C34 UNL 1 1.416 0.560 -0.464 1.00 0.00 C HETATM 40 O6 UNL 1 0.692 1.407 0.230 1.00 0.00 O HETATM 41 C35 UNL 1 1.232 2.342 0.999 1.00 0.00 C HETATM 42 O7 UNL 1 0.517 3.132 1.647 1.00 0.00 O HETATM 43 C36 UNL 1 2.600 2.473 1.108 1.00 0.00 C HETATM 44 C37 UNL 1 3.254 3.504 1.954 1.00 0.00 C HETATM 45 C38 UNL 1 4.759 3.339 1.843 1.00 0.00 C HETATM 46 C39 UNL 1 2.939 4.898 1.409 1.00 0.00 C HETATM 47 C40 UNL 1 2.895 3.386 3.372 1.00 0.00 C HETATM 48 C41 UNL 1 3.353 4.240 4.265 1.00 0.00 C HETATM 49 C42 UNL 1 3.354 1.565 0.366 1.00 0.00 C HETATM 50 C43 UNL 1 2.795 0.587 -0.435 1.00 0.00 C HETATM 51 O8 UNL 1 0.939 -2.204 -2.776 1.00 0.00 O HETATM 52 C44 UNL 1 1.561 -3.079 -3.646 1.00 0.00 C HETATM 53 C45 UNL 1 1.075 -2.788 -5.065 1.00 0.00 C HETATM 54 C46 UNL 1 1.185 -4.514 -3.263 1.00 0.00 C HETATM 55 C47 UNL 1 3.031 -3.013 -3.582 1.00 0.00 C HETATM 56 C48 UNL 1 3.644 -2.159 -2.798 1.00 0.00 C HETATM 57 H1 UNL 1 7.864 -2.582 -0.342 1.00 0.00 H HETATM 58 H2 UNL 1 6.896 -4.157 -0.344 1.00 0.00 H HETATM 59 H3 UNL 1 4.836 -2.980 -0.304 1.00 0.00 H HETATM 60 H4 UNL 1 6.239 0.437 1.363 1.00 0.00 H HETATM 61 H5 UNL 1 6.414 -1.289 1.706 1.00 0.00 H HETATM 62 H6 UNL 1 4.768 -0.645 1.598 1.00 0.00 H HETATM 63 H7 UNL 1 7.963 -0.576 0.010 1.00 0.00 H HETATM 64 H8 UNL 1 7.481 -1.110 -1.699 1.00 0.00 H HETATM 65 H9 UNL 1 7.191 0.550 -1.120 1.00 0.00 H HETATM 66 H10 UNL 1 -7.202 -1.800 1.721 1.00 0.00 H HETATM 67 H11 UNL 1 -6.355 -2.000 0.170 1.00 0.00 H HETATM 68 H12 UNL 1 -5.952 -3.054 1.631 1.00 0.00 H HETATM 69 H13 UNL 1 -3.785 -1.740 3.202 1.00 0.00 H HETATM 70 H14 UNL 1 -5.441 -2.258 3.548 1.00 0.00 H HETATM 71 H15 UNL 1 -4.965 -0.542 3.869 1.00 0.00 H HETATM 72 H16 UNL 1 -5.675 1.050 2.566 1.00 0.00 H HETATM 73 H17 UNL 1 -7.595 1.488 1.186 1.00 0.00 H HETATM 74 H18 UNL 1 -7.414 -0.176 0.393 1.00 0.00 H HETATM 75 H19 UNL 1 -0.713 4.055 -1.592 1.00 0.00 H HETATM 76 H20 UNL 1 -1.690 5.128 -2.616 1.00 0.00 H HETATM 77 H21 UNL 1 -1.762 3.389 -2.955 1.00 0.00 H HETATM 78 H22 UNL 1 -3.802 5.025 -2.954 1.00 0.00 H HETATM 79 H23 UNL 1 -4.581 3.494 -2.478 1.00 0.00 H HETATM 80 H24 UNL 1 -4.837 4.973 -1.512 1.00 0.00 H HETATM 81 H25 UNL 1 -2.298 4.707 0.798 1.00 0.00 H HETATM 82 H26 UNL 1 -3.636 6.648 -1.174 1.00 0.00 H HETATM 83 H27 UNL 1 -3.071 6.976 0.577 1.00 0.00 H HETATM 84 H28 UNL 1 -1.382 1.829 -1.505 1.00 0.00 H HETATM 85 H29 UNL 1 -3.980 -5.192 -0.363 1.00 0.00 H HETATM 86 H30 UNL 1 -2.965 -6.353 0.537 1.00 0.00 H HETATM 87 H31 UNL 1 -4.464 -5.787 1.319 1.00 0.00 H HETATM 88 H32 UNL 1 -2.155 -3.863 3.213 1.00 0.00 H HETATM 89 H33 UNL 1 -1.742 -5.556 2.703 1.00 0.00 H HETATM 90 H34 UNL 1 -3.468 -5.117 3.120 1.00 0.00 H HETATM 91 H35 UNL 1 -0.952 -5.072 0.309 1.00 0.00 H HETATM 92 H36 UNL 1 -0.363 -2.973 -0.696 1.00 0.00 H HETATM 93 H37 UNL 1 5.099 2.369 2.232 1.00 0.00 H HETATM 94 H38 UNL 1 5.199 4.140 2.498 1.00 0.00 H HETATM 95 H39 UNL 1 5.126 3.555 0.825 1.00 0.00 H HETATM 96 H40 UNL 1 1.899 5.184 1.618 1.00 0.00 H HETATM 97 H41 UNL 1 3.189 4.865 0.329 1.00 0.00 H HETATM 98 H42 UNL 1 3.646 5.626 1.862 1.00 0.00 H HETATM 99 H43 UNL 1 2.245 2.588 3.691 1.00 0.00 H HETATM 100 H44 UNL 1 4.011 5.051 3.953 1.00 0.00 H HETATM 101 H45 UNL 1 3.068 4.123 5.302 1.00 0.00 H HETATM 102 H46 UNL 1 4.414 1.668 0.413 1.00 0.00 H HETATM 103 H47 UNL 1 0.892 -1.704 -5.119 1.00 0.00 H HETATM 104 H48 UNL 1 1.853 -3.123 -5.781 1.00 0.00 H HETATM 105 H49 UNL 1 0.168 -3.360 -5.264 1.00 0.00 H HETATM 106 H50 UNL 1 1.021 -4.580 -2.169 1.00 0.00 H HETATM 107 H51 UNL 1 0.285 -4.753 -3.860 1.00 0.00 H HETATM 108 H52 UNL 1 2.029 -5.211 -3.495 1.00 0.00 H HETATM 109 H53 UNL 1 3.637 -3.697 -4.207 1.00 0.00 H HETATM 110 H54 UNL 1 4.731 -2.163 -2.835 1.00 0.00 H CONECT 1 2 2 57 58 CONECT 2 3 59 CONECT 3 4 5 6 CONECT 4 60 61 62 CONECT 5 63 64 65 CONECT 6 7 CONECT 7 8 8 50 CONECT 8 9 56 CONECT 9 10 10 51 CONECT 10 11 39 CONECT 11 12 CONECT 12 13 13 32 CONECT 13 14 38 CONECT 14 15 15 33 CONECT 15 16 21 CONECT 16 17 18 19 CONECT 17 66 67 68 CONECT 18 69 70 71 CONECT 19 20 20 72 CONECT 20 73 74 CONECT 21 22 32 32 CONECT 22 23 CONECT 23 24 24 25 CONECT 25 26 31 31 CONECT 26 27 28 29 CONECT 27 75 76 77 CONECT 28 78 79 80 CONECT 29 30 30 81 CONECT 30 82 83 CONECT 31 32 84 CONECT 33 34 CONECT 34 35 36 37 CONECT 35 85 86 87 CONECT 36 88 89 90 CONECT 37 38 38 91 CONECT 38 92 CONECT 39 40 50 50 CONECT 40 41 CONECT 41 42 42 43 CONECT 43 44 49 49 CONECT 44 45 46 47 CONECT 45 93 94 95 CONECT 46 96 97 98 CONECT 47 48 48 99 CONECT 48 100 101 CONECT 49 50 102 CONECT 51 52 CONECT 52 53 54 55 CONECT 53 103 104 105 CONECT 54 106 107 108 CONECT 55 56 56 109 CONECT 56 110 END