COMPND HMDB0298697 HETATM 1 C1 UNL 1 13.808 0.845 -1.184 1.00 0.00 C HETATM 2 C2 UNL 1 12.522 0.531 -0.487 1.00 0.00 C HETATM 3 C3 UNL 1 12.539 -0.760 0.254 1.00 0.00 C HETATM 4 C4 UNL 1 12.338 -0.850 1.571 1.00 0.00 C HETATM 5 C5 UNL 1 12.352 -2.130 2.322 1.00 0.00 C HETATM 6 C6 UNL 1 10.988 -2.331 2.979 1.00 0.00 C HETATM 7 O1 UNL 1 10.669 -1.315 3.865 1.00 0.00 O HETATM 8 C7 UNL 1 9.998 -2.390 1.871 1.00 0.00 C HETATM 9 C8 UNL 1 9.525 -1.329 1.252 1.00 0.00 C HETATM 10 C9 UNL 1 8.544 -1.478 0.158 1.00 0.00 C HETATM 11 C10 UNL 1 8.110 -0.380 -0.423 1.00 0.00 C HETATM 12 C11 UNL 1 7.128 -0.414 -1.528 1.00 0.00 C HETATM 13 C12 UNL 1 5.894 0.374 -1.073 1.00 0.00 C HETATM 14 C13 UNL 1 4.879 0.373 -2.167 1.00 0.00 C HETATM 15 C14 UNL 1 3.649 1.122 -1.808 1.00 0.00 C HETATM 16 C15 UNL 1 2.903 0.596 -0.605 1.00 0.00 C HETATM 17 C16 UNL 1 2.483 -0.814 -0.834 1.00 0.00 C HETATM 18 C17 UNL 1 1.707 -1.430 0.294 1.00 0.00 C HETATM 19 C18 UNL 1 0.439 -0.679 0.476 1.00 0.00 C HETATM 20 O2 UNL 1 -0.332 -0.985 1.459 1.00 0.00 O HETATM 21 O3 UNL 1 -0.013 0.339 -0.318 1.00 0.00 O HETATM 22 C19 UNL 1 -1.179 1.081 -0.219 1.00 0.00 C HETATM 23 C20 UNL 1 -0.829 2.517 0.112 1.00 0.00 C HETATM 24 O4 UNL 1 -0.144 2.490 1.333 1.00 0.00 O HETATM 25 C21 UNL 1 -2.038 0.987 -1.458 1.00 0.00 C HETATM 26 O5 UNL 1 -3.204 1.724 -1.434 1.00 0.00 O HETATM 27 C22 UNL 1 -4.260 1.595 -0.534 1.00 0.00 C HETATM 28 O6 UNL 1 -4.183 0.732 0.360 1.00 0.00 O HETATM 29 C23 UNL 1 -5.390 2.528 -0.751 1.00 0.00 C HETATM 30 C24 UNL 1 -6.364 1.865 -1.701 1.00 0.00 C HETATM 31 C25 UNL 1 -6.843 0.595 -1.058 1.00 0.00 C HETATM 32 C26 UNL 1 -7.829 -0.187 -1.875 1.00 0.00 C HETATM 33 C27 UNL 1 -9.045 0.678 -2.120 1.00 0.00 C HETATM 34 C28 UNL 1 -9.689 1.116 -0.846 1.00 0.00 C HETATM 35 C29 UNL 1 -10.138 -0.112 -0.044 1.00 0.00 C HETATM 36 C30 UNL 1 -10.756 0.416 1.202 1.00 0.00 C HETATM 37 C31 UNL 1 -11.207 -0.629 2.130 1.00 0.00 C HETATM 38 C32 UNL 1 -12.233 -1.607 1.728 1.00 0.00 C HETATM 39 C33 UNL 1 -11.953 -2.512 0.589 1.00 0.00 C HETATM 40 C34 UNL 1 -13.545 -0.868 1.431 1.00 0.00 C HETATM 41 H1 UNL 1 13.857 0.423 -2.214 1.00 0.00 H HETATM 42 H2 UNL 1 13.904 1.935 -1.290 1.00 0.00 H HETATM 43 H3 UNL 1 14.661 0.476 -0.580 1.00 0.00 H HETATM 44 H4 UNL 1 11.687 0.484 -1.240 1.00 0.00 H HETATM 45 H5 UNL 1 12.278 1.369 0.196 1.00 0.00 H HETATM 46 H6 UNL 1 12.723 -1.669 -0.294 1.00 0.00 H HETATM 47 H7 UNL 1 12.159 0.066 2.112 1.00 0.00 H HETATM 48 H8 UNL 1 13.092 -2.114 3.151 1.00 0.00 H HETATM 49 H9 UNL 1 12.588 -2.943 1.628 1.00 0.00 H HETATM 50 H10 UNL 1 10.985 -3.270 3.575 1.00 0.00 H HETATM 51 H11 UNL 1 10.699 -0.444 3.404 1.00 0.00 H HETATM 52 H12 UNL 1 9.612 -3.359 1.515 1.00 0.00 H HETATM 53 H13 UNL 1 9.869 -0.352 1.561 1.00 0.00 H HETATM 54 H14 UNL 1 8.213 -2.469 -0.130 1.00 0.00 H HETATM 55 H15 UNL 1 8.479 0.570 -0.087 1.00 0.00 H HETATM 56 H16 UNL 1 6.816 -1.421 -1.804 1.00 0.00 H HETATM 57 H17 UNL 1 7.575 0.156 -2.392 1.00 0.00 H HETATM 58 H18 UNL 1 6.127 1.395 -0.769 1.00 0.00 H HETATM 59 H19 UNL 1 5.474 -0.255 -0.234 1.00 0.00 H HETATM 60 H20 UNL 1 4.634 -0.645 -2.532 1.00 0.00 H HETATM 61 H21 UNL 1 5.348 0.912 -3.040 1.00 0.00 H HETATM 62 H22 UNL 1 3.936 2.181 -1.547 1.00 0.00 H HETATM 63 H23 UNL 1 2.921 1.211 -2.629 1.00 0.00 H HETATM 64 H24 UNL 1 2.020 1.240 -0.491 1.00 0.00 H HETATM 65 H25 UNL 1 3.487 0.730 0.335 1.00 0.00 H HETATM 66 H26 UNL 1 1.778 -0.790 -1.718 1.00 0.00 H HETATM 67 H27 UNL 1 3.313 -1.470 -1.182 1.00 0.00 H HETATM 68 H28 UNL 1 2.293 -1.465 1.242 1.00 0.00 H HETATM 69 H29 UNL 1 1.425 -2.460 -0.039 1.00 0.00 H HETATM 70 H30 UNL 1 -1.776 0.715 0.637 1.00 0.00 H HETATM 71 H31 UNL 1 -0.091 2.887 -0.647 1.00 0.00 H HETATM 72 H32 UNL 1 -1.713 3.155 0.218 1.00 0.00 H HETATM 73 H33 UNL 1 0.018 3.417 1.601 1.00 0.00 H HETATM 74 H34 UNL 1 -1.436 1.329 -2.331 1.00 0.00 H HETATM 75 H35 UNL 1 -2.299 -0.076 -1.674 1.00 0.00 H HETATM 76 H36 UNL 1 -5.032 3.476 -1.226 1.00 0.00 H HETATM 77 H37 UNL 1 -5.878 2.820 0.201 1.00 0.00 H HETATM 78 H38 UNL 1 -5.740 1.552 -2.583 1.00 0.00 H HETATM 79 H39 UNL 1 -7.172 2.558 -2.011 1.00 0.00 H HETATM 80 H40 UNL 1 -7.226 0.859 -0.053 1.00 0.00 H HETATM 81 H41 UNL 1 -5.925 -0.048 -0.934 1.00 0.00 H HETATM 82 H42 UNL 1 -7.352 -0.431 -2.854 1.00 0.00 H HETATM 83 H43 UNL 1 -8.095 -1.121 -1.344 1.00 0.00 H HETATM 84 H44 UNL 1 -9.792 0.067 -2.703 1.00 0.00 H HETATM 85 H45 UNL 1 -8.721 1.526 -2.759 1.00 0.00 H HETATM 86 H46 UNL 1 -10.576 1.734 -1.108 1.00 0.00 H HETATM 87 H47 UNL 1 -9.067 1.719 -0.190 1.00 0.00 H HETATM 88 H48 UNL 1 -9.284 -0.751 0.238 1.00 0.00 H HETATM 89 H49 UNL 1 -10.823 -0.710 -0.666 1.00 0.00 H HETATM 90 H50 UNL 1 -10.011 1.063 1.768 1.00 0.00 H HETATM 91 H51 UNL 1 -11.574 1.176 0.969 1.00 0.00 H HETATM 92 H52 UNL 1 -10.289 -1.188 2.531 1.00 0.00 H HETATM 93 H53 UNL 1 -11.589 -0.154 3.103 1.00 0.00 H HETATM 94 H54 UNL 1 -12.435 -2.254 2.644 1.00 0.00 H HETATM 95 H55 UNL 1 -12.400 -3.522 0.866 1.00 0.00 H HETATM 96 H56 UNL 1 -10.894 -2.743 0.416 1.00 0.00 H HETATM 97 H57 UNL 1 -12.493 -2.269 -0.355 1.00 0.00 H HETATM 98 H58 UNL 1 -14.367 -1.570 1.603 1.00 0.00 H HETATM 99 H59 UNL 1 -13.571 -0.495 0.397 1.00 0.00 H HETATM 100 H60 UNL 1 -13.652 -0.049 2.174 1.00 0.00 H CONECT 1 2 41 42 43 CONECT 2 3 44 45 CONECT 3 4 4 46 CONECT 4 5 47 CONECT 5 6 48 49 CONECT 6 7 8 50 CONECT 7 51 CONECT 8 9 9 52 CONECT 9 10 53 CONECT 10 11 11 54 CONECT 11 12 55 CONECT 12 13 56 57 CONECT 13 14 58 59 CONECT 14 15 60 61 CONECT 15 16 62 63 CONECT 16 17 64 65 CONECT 17 18 66 67 CONECT 18 19 68 69 CONECT 19 20 20 21 CONECT 21 22 CONECT 22 23 25 70 CONECT 23 24 71 72 CONECT 24 73 CONECT 25 26 74 75 CONECT 26 27 CONECT 27 28 28 29 CONECT 29 30 76 77 CONECT 30 31 78 79 CONECT 31 32 80 81 CONECT 32 33 82 83 CONECT 33 34 84 85 CONECT 34 35 86 87 CONECT 35 36 88 89 CONECT 36 37 90 91 CONECT 37 38 92 93 CONECT 38 39 40 94 CONECT 39 95 96 97 CONECT 40 98 99 100 END