COMPND HMDB0301763 HETATM 1 C1 UNL 1 3.592 -3.666 2.063 1.00 0.00 C HETATM 2 C2 UNL 1 3.929 -2.553 1.060 1.00 0.00 C HETATM 3 O1 UNL 1 2.696 -2.069 0.643 1.00 0.00 O HETATM 4 C3 UNL 1 2.792 -1.000 -0.268 1.00 0.00 C HETATM 5 O2 UNL 1 2.162 -1.386 -1.421 1.00 0.00 O HETATM 6 C4 UNL 1 0.876 -0.834 -1.525 1.00 0.00 C HETATM 7 C5 UNL 1 -0.033 -1.401 -0.431 1.00 0.00 C HETATM 8 O3 UNL 1 -1.239 -0.828 -0.355 1.00 0.00 O HETATM 9 C6 UNL 1 -2.367 -1.359 -0.870 1.00 0.00 C HETATM 10 O4 UNL 1 -3.202 -1.666 0.267 1.00 0.00 O HETATM 11 C7 UNL 1 -4.048 -0.795 0.879 1.00 0.00 C HETATM 12 C8 UNL 1 -4.056 0.526 0.394 1.00 0.00 C HETATM 13 C9 UNL 1 -4.890 1.422 0.983 1.00 0.00 C HETATM 14 C10 UNL 1 -4.893 2.737 0.448 1.00 0.00 C HETATM 15 O5 UNL 1 -4.109 3.009 -0.567 1.00 0.00 O HETATM 16 C11 UNL 1 -4.102 3.871 -1.595 1.00 0.00 C HETATM 17 O6 UNL 1 -3.772 2.977 -2.717 1.00 0.00 O HETATM 18 C12 UNL 1 -4.412 3.400 -3.836 1.00 0.00 C HETATM 19 C13 UNL 1 -4.370 2.253 -4.835 1.00 0.00 C HETATM 20 O7 UNL 1 -4.952 1.090 -4.365 1.00 0.00 O HETATM 21 C14 UNL 1 -3.663 4.625 -4.308 1.00 0.00 C HETATM 22 O8 UNL 1 -2.500 4.223 -4.930 1.00 0.00 O HETATM 23 C15 UNL 1 -3.410 5.601 -3.206 1.00 0.00 C HETATM 24 O9 UNL 1 -2.314 6.401 -3.561 1.00 0.00 O HETATM 25 C16 UNL 1 -3.163 4.990 -1.818 1.00 0.00 C HETATM 26 O10 UNL 1 -3.499 6.064 -0.933 1.00 0.00 O HETATM 27 C17 UNL 1 -5.775 3.603 1.055 1.00 0.00 C HETATM 28 C18 UNL 1 -6.571 3.206 2.100 1.00 0.00 C HETATM 29 O11 UNL 1 -7.435 4.156 2.672 1.00 0.00 O HETATM 30 C19 UNL 1 -6.545 1.909 2.603 1.00 0.00 C HETATM 31 C20 UNL 1 -5.663 0.981 2.012 1.00 0.00 C HETATM 32 O12 UNL 1 -5.644 -0.240 2.459 1.00 0.00 O1+ HETATM 33 C21 UNL 1 -4.843 -1.172 1.909 1.00 0.00 C HETATM 34 C22 UNL 1 -4.906 -2.513 2.468 1.00 0.00 C HETATM 35 C23 UNL 1 -4.346 -3.642 1.913 1.00 0.00 C HETATM 36 C24 UNL 1 -4.457 -4.915 2.469 1.00 0.00 C HETATM 37 O13 UNL 1 -3.876 -6.040 1.889 1.00 0.00 O HETATM 38 C25 UNL 1 -5.166 -5.093 3.650 1.00 0.00 C HETATM 39 O14 UNL 1 -5.290 -6.358 4.223 1.00 0.00 O HETATM 40 C26 UNL 1 -5.736 -3.979 4.232 1.00 0.00 C HETATM 41 O15 UNL 1 -6.462 -4.063 5.397 1.00 0.00 O HETATM 42 C27 UNL 1 -5.598 -2.722 3.640 1.00 0.00 C HETATM 43 C28 UNL 1 -2.278 -2.569 -1.721 1.00 0.00 C HETATM 44 O16 UNL 1 -2.530 -2.116 -3.056 1.00 0.00 O HETATM 45 C29 UNL 1 -0.959 -3.249 -1.767 1.00 0.00 C HETATM 46 O17 UNL 1 -1.153 -4.645 -1.695 1.00 0.00 O HETATM 47 C30 UNL 1 -0.180 -2.906 -0.512 1.00 0.00 C HETATM 48 O18 UNL 1 -0.957 -3.332 0.553 1.00 0.00 O HETATM 49 C31 UNL 1 4.212 -0.516 -0.396 1.00 0.00 C HETATM 50 O19 UNL 1 4.342 0.637 -1.151 1.00 0.00 O HETATM 51 C32 UNL 1 4.664 -0.209 1.021 1.00 0.00 C HETATM 52 O20 UNL 1 5.703 0.660 1.184 1.00 0.00 O HETATM 53 C33 UNL 1 6.188 1.768 1.527 1.00 0.00 C HETATM 54 O21 UNL 1 5.348 2.620 2.051 1.00 0.00 O HETATM 55 C34 UNL 1 7.612 2.221 1.397 1.00 0.00 C HETATM 56 C35 UNL 1 8.526 1.603 0.916 1.00 0.00 C HETATM 57 C36 UNL 1 9.794 1.241 0.460 1.00 0.00 C HETATM 58 C37 UNL 1 10.105 0.264 -0.379 1.00 0.00 C HETATM 59 C38 UNL 1 11.413 -0.088 -0.730 1.00 0.00 C HETATM 60 C39 UNL 1 12.440 0.573 -0.217 1.00 0.00 C HETATM 61 O22 UNL 1 13.806 0.308 -0.482 1.00 0.00 O HETATM 62 C40 UNL 1 12.190 1.637 0.689 1.00 0.00 C HETATM 63 C41 UNL 1 10.923 1.989 1.040 1.00 0.00 C HETATM 64 C42 UNL 1 4.782 -1.516 1.760 1.00 0.00 C HETATM 65 O23 UNL 1 4.432 -1.360 3.086 1.00 0.00 O HETATM 66 H1 UNL 1 4.437 -4.365 2.107 1.00 0.00 H HETATM 67 H2 UNL 1 3.414 -3.155 3.049 1.00 0.00 H HETATM 68 H3 UNL 1 2.714 -4.209 1.698 1.00 0.00 H HETATM 69 H4 UNL 1 4.415 -3.000 0.206 1.00 0.00 H HETATM 70 H5 UNL 1 2.156 -0.211 0.225 1.00 0.00 H HETATM 71 H6 UNL 1 0.932 0.250 -1.364 1.00 0.00 H HETATM 72 H7 UNL 1 0.514 -1.028 -2.537 1.00 0.00 H HETATM 73 H8 UNL 1 0.511 -1.193 0.540 1.00 0.00 H HETATM 74 H9 UNL 1 -2.917 -0.550 -1.421 1.00 0.00 H HETATM 75 H10 UNL 1 -3.417 0.854 -0.403 1.00 0.00 H HETATM 76 H11 UNL 1 -5.150 4.284 -1.819 1.00 0.00 H HETATM 77 H12 UNL 1 -5.481 3.643 -3.554 1.00 0.00 H HETATM 78 H13 UNL 1 -3.348 2.077 -5.179 1.00 0.00 H HETATM 79 H14 UNL 1 -4.996 2.542 -5.739 1.00 0.00 H HETATM 80 H15 UNL 1 -4.777 0.400 -5.088 1.00 0.00 H HETATM 81 H16 UNL 1 -4.375 5.117 -5.048 1.00 0.00 H HETATM 82 H17 UNL 1 -2.057 3.472 -4.441 1.00 0.00 H HETATM 83 H18 UNL 1 -4.288 6.267 -3.113 1.00 0.00 H HETATM 84 H19 UNL 1 -2.200 6.350 -4.562 1.00 0.00 H HETATM 85 H20 UNL 1 -2.109 4.797 -1.707 1.00 0.00 H HETATM 86 H21 UNL 1 -4.415 6.376 -1.147 1.00 0.00 H HETATM 87 H22 UNL 1 -5.881 4.643 0.729 1.00 0.00 H HETATM 88 H23 UNL 1 -8.014 3.893 3.433 1.00 0.00 H HETATM 89 H24 UNL 1 -7.162 1.577 3.417 1.00 0.00 H HETATM 90 H25 UNL 1 -3.799 -3.571 0.991 1.00 0.00 H HETATM 91 H26 UNL 1 -3.980 -6.967 2.339 1.00 0.00 H HETATM 92 H27 UNL 1 -5.796 -6.586 5.053 1.00 0.00 H HETATM 93 H28 UNL 1 -6.626 -4.933 5.875 1.00 0.00 H HETATM 94 H29 UNL 1 -6.079 -1.845 4.131 1.00 0.00 H HETATM 95 H30 UNL 1 -3.077 -3.317 -1.507 1.00 0.00 H HETATM 96 H31 UNL 1 -2.893 -2.882 -3.600 1.00 0.00 H HETATM 97 H32 UNL 1 -0.374 -3.046 -2.677 1.00 0.00 H HETATM 98 H33 UNL 1 -1.578 -4.973 -2.534 1.00 0.00 H HETATM 99 H34 UNL 1 0.771 -3.465 -0.471 1.00 0.00 H HETATM 100 H35 UNL 1 -0.820 -2.786 1.342 1.00 0.00 H HETATM 101 H36 UNL 1 4.855 -1.312 -0.868 1.00 0.00 H HETATM 102 H37 UNL 1 4.410 1.457 -0.599 1.00 0.00 H HETATM 103 H38 UNL 1 3.738 0.304 1.467 1.00 0.00 H HETATM 104 H39 UNL 1 7.895 3.198 1.770 1.00 0.00 H HETATM 105 H40 UNL 1 7.897 0.481 0.677 1.00 0.00 H HETATM 106 H41 UNL 1 9.297 -0.321 -0.881 1.00 0.00 H HETATM 107 H42 UNL 1 11.550 -0.918 -1.436 1.00 0.00 H HETATM 108 H43 UNL 1 14.306 -0.318 0.088 1.00 0.00 H HETATM 109 H44 UNL 1 13.059 2.122 1.054 1.00 0.00 H HETATM 110 H45 UNL 1 10.639 2.775 1.682 1.00 0.00 H HETATM 111 H46 UNL 1 5.840 -1.916 1.637 1.00 0.00 H HETATM 112 H47 UNL 1 5.102 -1.774 3.719 1.00 0.00 H CONECT 1 2 66 67 68 CONECT 2 3 64 69 CONECT 3 4 CONECT 4 5 49 70 CONECT 5 6 CONECT 6 7 71 72 CONECT 7 8 47 73 CONECT 8 9 CONECT 9 10 43 74 CONECT 10 11 CONECT 11 12 12 33 CONECT 12 13 75 CONECT 13 14 14 31 CONECT 14 15 27 CONECT 15 16 CONECT 16 17 25 76 CONECT 17 18 CONECT 18 19 21 77 CONECT 19 20 78 79 CONECT 20 80 CONECT 21 22 23 81 CONECT 22 82 CONECT 23 24 25 83 CONECT 24 84 CONECT 25 26 85 CONECT 26 86 CONECT 27 28 28 87 CONECT 28 29 30 CONECT 29 88 CONECT 30 31 31 89 CONECT 31 32 CONECT 32 33 33 CONECT 33 34 CONECT 34 35 35 42 CONECT 35 36 90 CONECT 36 37 38 38 CONECT 37 91 CONECT 38 39 40 CONECT 39 92 CONECT 40 41 42 42 CONECT 41 93 CONECT 42 94 CONECT 43 44 45 95 CONECT 44 96 CONECT 45 46 47 97 CONECT 46 98 CONECT 47 48 99 CONECT 48 100 CONECT 49 50 51 101 CONECT 50 102 CONECT 51 52 64 103 CONECT 52 53 CONECT 53 54 54 55 CONECT 55 56 56 104 CONECT 56 57 105 CONECT 57 58 58 63 CONECT 58 59 106 CONECT 59 60 60 107 CONECT 60 61 62 CONECT 61 108 CONECT 62 63 63 109 CONECT 63 110 CONECT 64 65 111 CONECT 65 112 END