COMPND HMDB0012623 HETATM 1 C1 UNL 1 -3.820 0.994 2.009 1.00 0.00 C HETATM 2 C2 UNL 1 -4.256 -0.435 1.706 1.00 0.00 C HETATM 3 C3 UNL 1 -3.274 -1.427 2.285 1.00 0.00 C HETATM 4 C4 UNL 1 -1.932 -1.349 1.597 1.00 0.00 C HETATM 5 C5 UNL 1 -2.089 -1.238 0.090 1.00 0.00 C HETATM 6 C6 UNL 1 -1.088 -2.033 -0.634 1.00 0.00 C HETATM 7 C7 UNL 1 -1.404 -3.014 -1.545 1.00 0.00 C HETATM 8 C8 UNL 1 -0.417 -3.719 -2.181 1.00 0.00 C HETATM 9 C9 UNL 1 0.902 -3.459 -1.921 1.00 0.00 C HETATM 10 O1 UNL 1 1.890 -4.176 -2.570 1.00 0.00 O HETATM 11 C10 UNL 1 1.228 -2.477 -1.010 1.00 0.00 C HETATM 12 O2 UNL 1 2.587 -2.205 -0.738 1.00 0.00 O HETATM 13 C11 UNL 1 0.266 -1.753 -0.357 1.00 0.00 C HETATM 14 S1 UNL 1 0.752 -0.523 0.818 1.00 0.00 S HETATM 15 C12 UNL 1 0.876 1.101 0.141 1.00 0.00 C HETATM 16 C13 UNL 1 1.982 1.420 -0.806 1.00 0.00 C HETATM 17 N1 UNL 1 3.314 1.256 -0.246 1.00 0.00 N HETATM 18 C14 UNL 1 3.783 2.221 0.702 1.00 0.00 C HETATM 19 O3 UNL 1 2.990 3.174 1.020 1.00 0.00 O HETATM 20 C15 UNL 1 5.108 2.206 1.341 1.00 0.00 C HETATM 21 C16 UNL 1 5.125 3.180 2.497 1.00 0.00 C HETATM 22 C17 UNL 1 6.505 3.202 3.158 1.00 0.00 C HETATM 23 N2 UNL 1 7.498 3.619 2.226 1.00 0.00 N HETATM 24 C18 UNL 1 6.498 4.055 4.370 1.00 0.00 C HETATM 25 O4 UNL 1 7.265 5.030 4.456 1.00 0.00 O HETATM 26 O5 UNL 1 5.632 3.776 5.434 1.00 0.00 O HETATM 27 C19 UNL 1 1.872 0.864 -2.153 1.00 0.00 C HETATM 28 O6 UNL 1 2.829 0.228 -2.719 1.00 0.00 O HETATM 29 N3 UNL 1 0.688 0.997 -2.927 1.00 0.00 N HETATM 30 C20 UNL 1 0.552 0.468 -4.263 1.00 0.00 C HETATM 31 C21 UNL 1 -0.792 0.815 -4.785 1.00 0.00 C HETATM 32 O7 UNL 1 -1.568 1.458 -4.032 1.00 0.00 O HETATM 33 O8 UNL 1 -1.176 0.437 -6.068 1.00 0.00 O HETATM 34 C22 UNL 1 -2.842 -3.324 -1.881 1.00 0.00 C HETATM 35 C23 UNL 1 -3.609 -1.993 -1.688 1.00 0.00 C HETATM 36 C24 UNL 1 -3.478 -1.714 -0.212 1.00 0.00 C HETATM 37 C25 UNL 1 -4.459 -0.658 0.247 1.00 0.00 C HETATM 38 C26 UNL 1 -5.877 -1.059 0.087 1.00 0.00 C HETATM 39 C27 UNL 1 -6.474 -1.391 1.412 1.00 0.00 C HETATM 40 C28 UNL 1 -5.564 -0.714 2.362 1.00 0.00 C HETATM 41 O9 UNL 1 -5.888 -0.446 3.507 1.00 0.00 O HETATM 42 H1 UNL 1 -3.116 1.403 1.274 1.00 0.00 H HETATM 43 H2 UNL 1 -3.349 0.971 3.027 1.00 0.00 H HETATM 44 H3 UNL 1 -4.779 1.583 2.076 1.00 0.00 H HETATM 45 H4 UNL 1 -3.080 -1.102 3.340 1.00 0.00 H HETATM 46 H5 UNL 1 -3.616 -2.459 2.306 1.00 0.00 H HETATM 47 H6 UNL 1 -1.364 -2.258 1.851 1.00 0.00 H HETATM 48 H7 UNL 1 -1.379 -0.483 2.027 1.00 0.00 H HETATM 49 H8 UNL 1 -2.030 -0.154 -0.156 1.00 0.00 H HETATM 50 H9 UNL 1 -0.693 -4.499 -2.903 1.00 0.00 H HETATM 51 H10 UNL 1 2.853 -3.963 -2.363 1.00 0.00 H HETATM 52 H11 UNL 1 2.807 -1.504 -0.065 1.00 0.00 H HETATM 53 H12 UNL 1 -0.078 1.376 -0.394 1.00 0.00 H HETATM 54 H13 UNL 1 0.909 1.869 0.982 1.00 0.00 H HETATM 55 H14 UNL 1 1.897 2.566 -0.912 1.00 0.00 H HETATM 56 H15 UNL 1 3.937 0.478 -0.516 1.00 0.00 H HETATM 57 H16 UNL 1 5.388 1.194 1.717 1.00 0.00 H HETATM 58 H17 UNL 1 5.886 2.478 0.586 1.00 0.00 H HETATM 59 H18 UNL 1 4.855 4.174 2.115 1.00 0.00 H HETATM 60 H19 UNL 1 4.362 2.886 3.257 1.00 0.00 H HETATM 61 H20 UNL 1 6.712 2.128 3.439 1.00 0.00 H HETATM 62 H21 UNL 1 8.357 3.914 2.729 1.00 0.00 H HETATM 63 H22 UNL 1 7.637 2.952 1.469 1.00 0.00 H HETATM 64 H23 UNL 1 5.384 2.797 5.609 1.00 0.00 H HETATM 65 H24 UNL 1 -0.113 1.515 -2.461 1.00 0.00 H HETATM 66 H25 UNL 1 0.657 -0.639 -4.173 1.00 0.00 H HETATM 67 H26 UNL 1 1.364 0.907 -4.877 1.00 0.00 H HETATM 68 H27 UNL 1 -1.288 -0.554 -6.231 1.00 0.00 H HETATM 69 H28 UNL 1 -3.172 -4.042 -1.109 1.00 0.00 H HETATM 70 H29 UNL 1 -2.939 -3.672 -2.906 1.00 0.00 H HETATM 71 H30 UNL 1 -3.023 -1.240 -2.234 1.00 0.00 H HETATM 72 H31 UNL 1 -4.614 -2.172 -2.050 1.00 0.00 H HETATM 73 H32 UNL 1 -3.743 -2.670 0.302 1.00 0.00 H HETATM 74 H33 UNL 1 -4.247 0.309 -0.297 1.00 0.00 H HETATM 75 H34 UNL 1 -6.047 -1.839 -0.682 1.00 0.00 H HETATM 76 H35 UNL 1 -6.438 -0.161 -0.312 1.00 0.00 H HETATM 77 H36 UNL 1 -6.518 -2.475 1.546 1.00 0.00 H HETATM 78 H37 UNL 1 -7.517 -1.005 1.474 1.00 0.00 H CONECT 1 2 42 43 44 CONECT 2 3 37 40 CONECT 3 4 45 46 CONECT 4 5 47 48 CONECT 5 6 36 49 CONECT 6 7 7 13 CONECT 7 8 34 CONECT 8 9 9 50 CONECT 9 10 11 CONECT 10 51 CONECT 11 12 13 13 CONECT 12 52 CONECT 13 14 CONECT 14 15 CONECT 15 16 53 54 CONECT 16 17 27 55 CONECT 17 18 56 CONECT 18 19 19 20 CONECT 20 21 57 58 CONECT 21 22 59 60 CONECT 22 23 24 61 CONECT 23 62 63 CONECT 24 25 25 26 CONECT 26 64 CONECT 27 28 28 29 CONECT 29 30 65 CONECT 30 31 66 67 CONECT 31 32 32 33 CONECT 33 68 CONECT 34 35 69 70 CONECT 35 36 71 72 CONECT 36 37 73 CONECT 37 38 74 CONECT 38 39 75 76 CONECT 39 40 77 78 CONECT 40 41 41 END