COMPND HMDB0039005 HETATM 1 C1 UNL 1 0.320 6.201 3.221 1.00 0.00 C HETATM 2 O1 UNL 1 0.641 5.016 2.526 1.00 0.00 O HETATM 3 C2 UNL 1 0.524 4.864 1.158 1.00 0.00 C HETATM 4 O2 UNL 1 0.106 5.839 0.490 1.00 0.00 O HETATM 5 C3 UNL 1 0.861 3.624 0.447 1.00 0.00 C HETATM 6 C4 UNL 1 2.280 3.223 0.619 1.00 0.00 C HETATM 7 O3 UNL 1 3.259 3.912 0.970 1.00 0.00 O HETATM 8 C5 UNL 1 2.251 1.792 0.269 1.00 0.00 C HETATM 9 C6 UNL 1 0.997 1.295 0.502 1.00 0.00 C HETATM 10 N1 UNL 1 0.993 -0.017 0.171 1.00 0.00 N HETATM 11 C7 UNL 1 2.230 -0.407 -0.279 1.00 0.00 C HETATM 12 C8 UNL 1 2.579 -1.788 -0.663 1.00 0.00 C HETATM 13 C9 UNL 1 3.023 -2.685 0.394 1.00 0.00 C HETATM 14 N2 UNL 1 2.150 -3.618 0.918 1.00 0.00 N HETATM 15 C10 UNL 1 2.742 -4.344 1.866 1.00 0.00 C HETATM 16 C11 UNL 1 2.165 -5.424 2.653 1.00 0.00 C HETATM 17 O4 UNL 1 0.968 -5.732 2.435 1.00 0.00 O HETATM 18 C12 UNL 1 4.041 -3.921 2.012 1.00 0.00 C HETATM 19 C13 UNL 1 5.083 -4.429 2.942 1.00 0.00 C HETATM 20 C14 UNL 1 4.178 -2.880 1.072 1.00 0.00 C HETATM 21 C15 UNL 1 5.446 -2.143 0.916 1.00 0.00 C HETATM 22 C16 UNL 1 6.167 -2.515 -0.340 1.00 0.00 C HETATM 23 O5 UNL 1 7.348 -1.778 -0.422 1.00 0.00 O HETATM 24 C17 UNL 1 2.997 0.713 -0.217 1.00 0.00 C HETATM 25 C18 UNL 1 4.422 0.870 -0.652 1.00 0.00 C HETATM 26 C19 UNL 1 0.161 2.401 1.027 1.00 0.00 C HETATM 27 C20 UNL 1 -1.238 2.310 0.527 1.00 0.00 C HETATM 28 N3 UNL 1 -1.544 2.244 -0.783 1.00 0.00 N HETATM 29 C21 UNL 1 -2.877 2.255 -0.876 1.00 0.00 C HETATM 30 C22 UNL 1 -3.646 2.200 -2.164 1.00 0.00 C HETATM 31 C23 UNL 1 -4.260 0.863 -2.424 1.00 0.00 C HETATM 32 N4 UNL 1 -4.964 0.934 -3.691 1.00 0.00 N HETATM 33 C24 UNL 1 -4.432 -0.087 -4.511 1.00 0.00 C HETATM 34 O6 UNL 1 -4.784 -0.339 -5.680 1.00 0.00 O HETATM 35 C25 UNL 1 -3.396 -0.804 -3.757 1.00 0.00 C HETATM 36 C26 UNL 1 -2.624 -1.950 -4.309 1.00 0.00 C HETATM 37 O7 UNL 1 -1.875 -1.599 -5.412 1.00 0.00 O HETATM 38 C27 UNL 1 -3.588 -3.057 -4.675 1.00 0.00 C HETATM 39 O8 UNL 1 -2.895 -4.180 -5.120 1.00 0.00 O HETATM 40 C28 UNL 1 -3.308 -0.248 -2.560 1.00 0.00 C HETATM 41 C29 UNL 1 -2.375 -0.701 -1.497 1.00 0.00 C HETATM 42 C30 UNL 1 -3.448 2.327 0.362 1.00 0.00 C HETATM 43 C31 UNL 1 -4.889 2.366 0.738 1.00 0.00 C HETATM 44 C32 UNL 1 -2.360 2.359 1.274 1.00 0.00 C HETATM 45 C33 UNL 1 -2.637 2.358 2.735 1.00 0.00 C HETATM 46 C34 UNL 1 -2.904 1.054 3.379 1.00 0.00 C HETATM 47 C35 UNL 1 -1.921 0.013 3.361 1.00 0.00 C HETATM 48 O9 UNL 1 -0.804 0.055 2.841 1.00 0.00 O HETATM 49 O10 UNL 1 -2.207 -1.237 4.001 1.00 0.00 O HETATM 50 H1 UNL 1 1.218 6.809 3.461 1.00 0.00 H HETATM 51 H2 UNL 1 -0.212 5.897 4.170 1.00 0.00 H HETATM 52 H3 UNL 1 -0.405 6.840 2.670 1.00 0.00 H HETATM 53 H4 UNL 1 0.571 3.657 -0.626 1.00 0.00 H HETATM 54 H5 UNL 1 0.204 -0.698 0.223 1.00 0.00 H HETATM 55 H6 UNL 1 1.654 -2.193 -1.194 1.00 0.00 H HETATM 56 H7 UNL 1 3.319 -1.772 -1.537 1.00 0.00 H HETATM 57 H8 UNL 1 1.159 -3.766 0.638 1.00 0.00 H HETATM 58 H9 UNL 1 2.703 -5.965 3.400 1.00 0.00 H HETATM 59 H10 UNL 1 5.102 -3.906 3.899 1.00 0.00 H HETATM 60 H11 UNL 1 6.078 -4.320 2.420 1.00 0.00 H HETATM 61 H12 UNL 1 4.957 -5.534 3.055 1.00 0.00 H HETATM 62 H13 UNL 1 5.309 -1.060 1.005 1.00 0.00 H HETATM 63 H14 UNL 1 6.116 -2.375 1.822 1.00 0.00 H HETATM 64 H15 UNL 1 5.603 -2.318 -1.265 1.00 0.00 H HETATM 65 H16 UNL 1 6.440 -3.604 -0.252 1.00 0.00 H HETATM 66 H17 UNL 1 7.701 -1.553 0.465 1.00 0.00 H HETATM 67 H18 UNL 1 5.061 1.298 0.124 1.00 0.00 H HETATM 68 H19 UNL 1 4.435 1.622 -1.490 1.00 0.00 H HETATM 69 H20 UNL 1 4.811 -0.068 -1.091 1.00 0.00 H HETATM 70 H21 UNL 1 0.200 2.410 2.125 1.00 0.00 H HETATM 71 H22 UNL 1 -0.844 2.193 -1.590 1.00 0.00 H HETATM 72 H23 UNL 1 -3.000 2.481 -3.018 1.00 0.00 H HETATM 73 H24 UNL 1 -4.423 2.986 -2.078 1.00 0.00 H HETATM 74 H25 UNL 1 -4.967 0.665 -1.581 1.00 0.00 H HETATM 75 H26 UNL 1 -5.704 1.608 -3.922 1.00 0.00 H HETATM 76 H27 UNL 1 -1.944 -2.381 -3.544 1.00 0.00 H HETATM 77 H28 UNL 1 -1.162 -2.287 -5.558 1.00 0.00 H HETATM 78 H29 UNL 1 -4.224 -2.736 -5.545 1.00 0.00 H HETATM 79 H30 UNL 1 -4.217 -3.356 -3.815 1.00 0.00 H HETATM 80 H31 UNL 1 -3.098 -4.961 -4.552 1.00 0.00 H HETATM 81 H32 UNL 1 -1.322 -0.412 -1.684 1.00 0.00 H HETATM 82 H33 UNL 1 -2.641 -0.310 -0.493 1.00 0.00 H HETATM 83 H34 UNL 1 -2.410 -1.815 -1.375 1.00 0.00 H HETATM 84 H35 UNL 1 -5.265 1.374 1.054 1.00 0.00 H HETATM 85 H36 UNL 1 -5.435 2.638 -0.213 1.00 0.00 H HETATM 86 H37 UNL 1 -5.132 3.136 1.470 1.00 0.00 H HETATM 87 H38 UNL 1 -1.774 2.812 3.299 1.00 0.00 H HETATM 88 H39 UNL 1 -3.569 2.986 2.945 1.00 0.00 H HETATM 89 H40 UNL 1 -3.147 1.302 4.473 1.00 0.00 H HETATM 90 H41 UNL 1 -3.937 0.671 3.046 1.00 0.00 H HETATM 91 H42 UNL 1 -2.767 -1.200 4.863 1.00 0.00 H CONECT 1 2 50 51 52 CONECT 2 3 CONECT 3 4 4 5 CONECT 5 6 26 53 CONECT 6 7 7 8 CONECT 8 9 9 24 CONECT 9 10 26 CONECT 10 11 54 CONECT 11 12 24 24 CONECT 12 13 55 56 CONECT 13 14 20 20 CONECT 14 15 57 CONECT 15 16 18 18 CONECT 16 17 17 58 CONECT 18 19 20 CONECT 19 59 60 61 CONECT 20 21 CONECT 21 22 62 63 CONECT 22 23 64 65 CONECT 23 66 CONECT 24 25 CONECT 25 67 68 69 CONECT 26 27 70 CONECT 27 28 44 44 CONECT 28 29 71 CONECT 29 30 42 42 CONECT 30 31 72 73 CONECT 31 32 40 74 CONECT 32 33 75 CONECT 33 34 34 35 CONECT 35 36 40 40 CONECT 36 37 38 76 CONECT 37 77 CONECT 38 39 78 79 CONECT 39 80 CONECT 40 41 CONECT 41 81 82 83 CONECT 42 43 44 CONECT 43 84 85 86 CONECT 44 45 CONECT 45 46 87 88 CONECT 46 47 89 90 CONECT 47 48 48 49 CONECT 49 91 END