COMPND HMDB0303137 HETATM 1 O1 UNL 1 10.224 0.599 -0.114 1.00 0.00 O HETATM 2 C1 UNL 1 10.060 1.669 0.518 1.00 0.00 C HETATM 3 O2 UNL 1 11.140 2.355 1.001 1.00 0.00 O HETATM 4 C2 UNL 1 8.646 2.151 0.714 1.00 0.00 C HETATM 5 O3 UNL 1 7.735 1.310 0.149 1.00 0.00 O HETATM 6 C3 UNL 1 6.723 0.923 1.034 1.00 0.00 C HETATM 7 O4 UNL 1 5.891 -0.029 0.512 1.00 0.00 O HETATM 8 C4 UNL 1 4.514 0.072 0.470 1.00 0.00 C HETATM 9 C5 UNL 1 3.810 1.137 0.979 1.00 0.00 C HETATM 10 C6 UNL 1 2.405 1.157 0.890 1.00 0.00 C HETATM 11 O5 UNL 1 1.794 2.243 1.416 1.00 0.00 O HETATM 12 C7 UNL 1 1.718 0.132 0.304 1.00 0.00 C HETATM 13 C8 UNL 1 0.355 0.110 0.190 1.00 0.00 C HETATM 14 O6 UNL 1 -0.358 1.037 0.624 1.00 0.00 O HETATM 15 C9 UNL 1 -0.333 -0.962 -0.426 1.00 0.00 C HETATM 16 O7 UNL 1 -1.714 -0.908 -0.511 1.00 0.00 O HETATM 17 C10 UNL 1 -2.290 -0.165 -1.533 1.00 0.00 C HETATM 18 O8 UNL 1 -2.784 -0.966 -2.542 1.00 0.00 O HETATM 19 C11 UNL 1 -3.551 -0.325 -3.482 1.00 0.00 C HETATM 20 C12 UNL 1 -3.157 -0.941 -4.838 1.00 0.00 C HETATM 21 O9 UNL 1 -3.918 -0.317 -5.838 1.00 0.00 O HETATM 22 C13 UNL 1 -3.166 1.124 -3.549 1.00 0.00 C HETATM 23 O10 UNL 1 -3.846 1.753 -4.604 1.00 0.00 O HETATM 24 C14 UNL 1 -3.435 1.831 -2.239 1.00 0.00 C HETATM 25 O11 UNL 1 -2.432 2.785 -2.060 1.00 0.00 O HETATM 26 C15 UNL 1 -3.313 0.842 -1.064 1.00 0.00 C HETATM 27 O12 UNL 1 -4.527 0.309 -0.735 1.00 0.00 O HETATM 28 C16 UNL 1 -4.876 0.709 0.556 1.00 0.00 C HETATM 29 O13 UNL 1 -4.998 -0.399 1.388 1.00 0.00 O HETATM 30 C17 UNL 1 -5.050 -0.104 2.720 1.00 0.00 C HETATM 31 C18 UNL 1 -5.824 -1.230 3.410 1.00 0.00 C HETATM 32 O14 UNL 1 -7.109 -1.282 2.846 1.00 0.00 O HETATM 33 C19 UNL 1 -5.682 1.216 3.051 1.00 0.00 C HETATM 34 O15 UNL 1 -4.705 2.163 3.444 1.00 0.00 O HETATM 35 C20 UNL 1 -6.580 1.740 1.985 1.00 0.00 C HETATM 36 O16 UNL 1 -7.913 1.337 2.242 1.00 0.00 O HETATM 37 C21 UNL 1 -6.180 1.451 0.582 1.00 0.00 C HETATM 38 O17 UNL 1 -6.160 2.616 -0.184 1.00 0.00 O HETATM 39 C22 UNL 1 0.410 -1.985 -0.904 1.00 0.00 C HETATM 40 C23 UNL 1 -0.162 -3.154 -1.551 1.00 0.00 C HETATM 41 C24 UNL 1 0.719 -3.984 -2.270 1.00 0.00 C HETATM 42 C25 UNL 1 0.293 -5.149 -2.867 1.00 0.00 C HETATM 43 C26 UNL 1 -1.009 -5.567 -2.796 1.00 0.00 C HETATM 44 O18 UNL 1 -1.479 -6.740 -3.388 1.00 0.00 O HETATM 45 C27 UNL 1 -1.891 -4.774 -2.098 1.00 0.00 C HETATM 46 O19 UNL 1 -3.221 -5.156 -1.998 1.00 0.00 O HETATM 47 C28 UNL 1 -1.445 -3.589 -1.493 1.00 0.00 C HETATM 48 O20 UNL 1 1.743 -1.924 -0.774 1.00 0.00 O HETATM 49 C29 UNL 1 2.395 -0.951 -0.216 1.00 0.00 C HETATM 50 C30 UNL 1 3.775 -0.964 -0.125 1.00 0.00 C HETATM 51 C31 UNL 1 7.485 0.311 2.228 1.00 0.00 C HETATM 52 O21 UNL 1 6.602 -0.500 2.940 1.00 0.00 O HETATM 53 C32 UNL 1 7.952 1.491 3.052 1.00 0.00 C HETATM 54 O22 UNL 1 8.929 1.140 3.982 1.00 0.00 O HETATM 55 C33 UNL 1 8.395 2.570 2.121 1.00 0.00 C HETATM 56 O23 UNL 1 7.552 3.696 2.162 1.00 0.00 O HETATM 57 H1 UNL 1 12.039 1.900 1.038 1.00 0.00 H HETATM 58 H2 UNL 1 8.616 3.103 0.100 1.00 0.00 H HETATM 59 H3 UNL 1 6.253 1.833 1.386 1.00 0.00 H HETATM 60 H4 UNL 1 4.327 1.965 1.451 1.00 0.00 H HETATM 61 H5 UNL 1 0.885 2.567 1.523 1.00 0.00 H HETATM 62 H6 UNL 1 -1.463 0.433 -2.032 1.00 0.00 H HETATM 63 H7 UNL 1 -4.629 -0.488 -3.291 1.00 0.00 H HETATM 64 H8 UNL 1 -2.061 -0.785 -5.004 1.00 0.00 H HETATM 65 H9 UNL 1 -3.318 -2.037 -4.842 1.00 0.00 H HETATM 66 H10 UNL 1 -3.261 0.052 -6.499 1.00 0.00 H HETATM 67 H11 UNL 1 -2.088 1.189 -3.795 1.00 0.00 H HETATM 68 H12 UNL 1 -3.339 2.604 -4.768 1.00 0.00 H HETATM 69 H13 UNL 1 -4.391 2.345 -2.259 1.00 0.00 H HETATM 70 H14 UNL 1 -2.677 3.454 -1.349 1.00 0.00 H HETATM 71 H15 UNL 1 -2.923 1.429 -0.218 1.00 0.00 H HETATM 72 H16 UNL 1 -4.099 1.365 1.013 1.00 0.00 H HETATM 73 H17 UNL 1 -4.017 -0.103 3.163 1.00 0.00 H HETATM 74 H18 UNL 1 -5.343 -2.209 3.235 1.00 0.00 H HETATM 75 H19 UNL 1 -5.958 -1.021 4.479 1.00 0.00 H HETATM 76 H20 UNL 1 -7.811 -1.479 3.506 1.00 0.00 H HETATM 77 H21 UNL 1 -6.298 1.067 3.971 1.00 0.00 H HETATM 78 H22 UNL 1 -5.110 3.055 3.519 1.00 0.00 H HETATM 79 H23 UNL 1 -6.618 2.864 2.120 1.00 0.00 H HETATM 80 H24 UNL 1 -8.250 0.894 1.402 1.00 0.00 H HETATM 81 H25 UNL 1 -6.987 0.806 0.133 1.00 0.00 H HETATM 82 H26 UNL 1 -6.799 2.606 -0.937 1.00 0.00 H HETATM 83 H27 UNL 1 1.757 -3.690 -2.351 1.00 0.00 H HETATM 84 H28 UNL 1 0.982 -5.792 -3.424 1.00 0.00 H HETATM 85 H29 UNL 1 -0.867 -7.358 -3.913 1.00 0.00 H HETATM 86 H30 UNL 1 -3.531 -6.009 -2.437 1.00 0.00 H HETATM 87 H31 UNL 1 -2.166 -3.013 -0.937 1.00 0.00 H HETATM 88 H32 UNL 1 4.351 -1.789 -0.515 1.00 0.00 H HETATM 89 H33 UNL 1 8.349 -0.279 1.867 1.00 0.00 H HETATM 90 H34 UNL 1 5.824 -0.746 2.403 1.00 0.00 H HETATM 91 H35 UNL 1 7.027 1.878 3.574 1.00 0.00 H HETATM 92 H36 UNL 1 8.487 0.501 4.618 1.00 0.00 H HETATM 93 H37 UNL 1 9.378 2.953 2.529 1.00 0.00 H HETATM 94 H38 UNL 1 7.571 4.026 3.098 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 4 CONECT 3 57 CONECT 4 5 55 58 CONECT 5 6 CONECT 6 7 51 59 CONECT 7 8 CONECT 8 9 9 50 CONECT 9 10 60 CONECT 10 11 12 12 CONECT 11 61 CONECT 12 13 49 CONECT 13 14 14 15 CONECT 15 16 39 39 CONECT 16 17 CONECT 17 18 26 62 CONECT 18 19 CONECT 19 20 22 63 CONECT 20 21 64 65 CONECT 21 66 CONECT 22 23 24 67 CONECT 23 68 CONECT 24 25 26 69 CONECT 25 70 CONECT 26 27 71 CONECT 27 28 CONECT 28 29 37 72 CONECT 29 30 CONECT 30 31 33 73 CONECT 31 32 74 75 CONECT 32 76 CONECT 33 34 35 77 CONECT 34 78 CONECT 35 36 37 79 CONECT 36 80 CONECT 37 38 81 CONECT 38 82 CONECT 39 40 48 CONECT 40 41 41 47 CONECT 41 42 83 CONECT 42 43 43 84 CONECT 43 44 45 CONECT 44 85 CONECT 45 46 47 47 CONECT 46 86 CONECT 47 87 CONECT 48 49 CONECT 49 50 50 CONECT 50 88 CONECT 51 52 53 89 CONECT 52 90 CONECT 53 54 55 91 CONECT 54 92 CONECT 55 56 93 CONECT 56 94 END