COMPND HMDB0030795 HETATM 1 C1 UNL 1 3.514 5.599 -0.949 1.00 0.00 C HETATM 2 C2 UNL 1 2.029 5.468 -0.586 1.00 0.00 C HETATM 3 O1 UNL 1 1.807 4.457 0.308 1.00 0.00 O HETATM 4 C3 UNL 1 2.177 3.202 -0.107 1.00 0.00 C HETATM 5 C4 UNL 1 3.278 2.729 0.864 1.00 0.00 C HETATM 6 C5 UNL 1 2.512 2.309 2.127 1.00 0.00 C HETATM 7 C6 UNL 1 1.880 0.966 1.951 1.00 0.00 C HETATM 8 C7 UNL 1 2.820 -0.167 2.159 1.00 0.00 C HETATM 9 C8 UNL 1 2.024 -1.313 2.784 1.00 0.00 C HETATM 10 C9 UNL 1 3.952 0.132 3.105 1.00 0.00 C HETATM 11 O2 UNL 1 3.318 -0.559 0.948 1.00 0.00 O HETATM 12 C10 UNL 1 2.897 0.382 -0.022 1.00 0.00 C HETATM 13 C11 UNL 1 3.109 -0.214 -1.370 1.00 0.00 C HETATM 14 C12 UNL 1 2.399 -1.469 -1.568 1.00 0.00 C HETATM 15 C13 UNL 1 2.935 -2.643 -1.708 1.00 0.00 C HETATM 16 C14 UNL 1 2.042 -3.868 -1.912 1.00 0.00 C HETATM 17 C15 UNL 1 4.346 -2.879 -1.653 1.00 0.00 C HETATM 18 O3 UNL 1 5.193 -2.006 -1.461 1.00 0.00 O HETATM 19 C16 UNL 1 3.853 1.537 0.194 1.00 0.00 C HETATM 20 O4 UNL 1 4.999 1.527 -0.137 1.00 0.00 O HETATM 21 C17 UNL 1 1.579 0.805 0.423 1.00 0.00 C HETATM 22 O5 UNL 1 0.518 -0.115 0.299 1.00 0.00 O HETATM 23 C18 UNL 1 -0.643 0.080 -0.422 1.00 0.00 C HETATM 24 C19 UNL 1 -1.667 -0.843 -0.389 1.00 0.00 C HETATM 25 C20 UNL 1 -1.591 -2.089 0.413 1.00 0.00 C HETATM 26 C21 UNL 1 -1.803 -1.713 1.833 1.00 0.00 C HETATM 27 C22 UNL 1 -2.779 -2.201 2.562 1.00 0.00 C HETATM 28 C23 UNL 1 -3.745 -3.176 1.997 1.00 0.00 C HETATM 29 C24 UNL 1 -2.933 -1.780 3.977 1.00 0.00 C HETATM 30 C25 UNL 1 -2.835 -0.634 -1.126 1.00 0.00 C HETATM 31 C26 UNL 1 -3.007 0.498 -1.910 1.00 0.00 C HETATM 32 C27 UNL 1 -1.962 1.419 -1.931 1.00 0.00 C HETATM 33 O6 UNL 1 -2.052 2.568 -2.684 1.00 0.00 O HETATM 34 C28 UNL 1 -0.824 1.197 -1.200 1.00 0.00 C HETATM 35 C29 UNL 1 0.265 2.153 -1.220 1.00 0.00 C HETATM 36 O7 UNL 1 0.466 2.911 -2.226 1.00 0.00 O HETATM 37 C30 UNL 1 1.107 2.176 0.003 1.00 0.00 C HETATM 38 C31 UNL 1 -4.217 0.702 -2.666 1.00 0.00 C HETATM 39 C32 UNL 1 -5.178 -0.181 -2.624 1.00 0.00 C HETATM 40 C33 UNL 1 -5.073 -1.399 -1.821 1.00 0.00 C HETATM 41 C34 UNL 1 -6.267 -1.419 -0.870 1.00 0.00 C HETATM 42 C35 UNL 1 -5.252 -2.591 -2.755 1.00 0.00 C HETATM 43 O8 UNL 1 -3.876 -1.531 -1.118 1.00 0.00 O HETATM 44 H1 UNL 1 3.695 6.555 -1.489 1.00 0.00 H HETATM 45 H2 UNL 1 4.135 5.623 -0.053 1.00 0.00 H HETATM 46 H3 UNL 1 3.764 4.776 -1.633 1.00 0.00 H HETATM 47 H4 UNL 1 1.779 6.428 -0.069 1.00 0.00 H HETATM 48 H5 UNL 1 1.419 5.433 -1.490 1.00 0.00 H HETATM 49 H6 UNL 1 2.612 3.168 -1.117 1.00 0.00 H HETATM 50 H7 UNL 1 4.002 3.514 1.079 1.00 0.00 H HETATM 51 H8 UNL 1 1.717 3.055 2.317 1.00 0.00 H HETATM 52 H9 UNL 1 3.177 2.364 3.016 1.00 0.00 H HETATM 53 H10 UNL 1 0.901 0.855 2.459 1.00 0.00 H HETATM 54 H11 UNL 1 2.687 -2.017 3.327 1.00 0.00 H HETATM 55 H12 UNL 1 1.516 -1.918 1.985 1.00 0.00 H HETATM 56 H13 UNL 1 1.286 -0.937 3.523 1.00 0.00 H HETATM 57 H14 UNL 1 3.586 0.643 4.030 1.00 0.00 H HETATM 58 H15 UNL 1 4.320 -0.870 3.473 1.00 0.00 H HETATM 59 H16 UNL 1 4.814 0.614 2.641 1.00 0.00 H HETATM 60 H17 UNL 1 2.675 0.483 -2.175 1.00 0.00 H HETATM 61 H18 UNL 1 4.170 -0.221 -1.624 1.00 0.00 H HETATM 62 H19 UNL 1 1.284 -1.464 -1.625 1.00 0.00 H HETATM 63 H20 UNL 1 1.024 -3.662 -1.582 1.00 0.00 H HETATM 64 H21 UNL 1 2.484 -4.640 -1.250 1.00 0.00 H HETATM 65 H22 UNL 1 2.058 -4.190 -2.954 1.00 0.00 H HETATM 66 H23 UNL 1 4.768 -3.897 -1.786 1.00 0.00 H HETATM 67 H24 UNL 1 -2.305 -2.843 0.053 1.00 0.00 H HETATM 68 H25 UNL 1 -0.564 -2.519 0.336 1.00 0.00 H HETATM 69 H26 UNL 1 -1.098 -0.997 2.256 1.00 0.00 H HETATM 70 H27 UNL 1 -4.299 -3.677 2.824 1.00 0.00 H HETATM 71 H28 UNL 1 -4.438 -2.647 1.317 1.00 0.00 H HETATM 72 H29 UNL 1 -3.161 -3.981 1.497 1.00 0.00 H HETATM 73 H30 UNL 1 -3.187 -2.705 4.556 1.00 0.00 H HETATM 74 H31 UNL 1 -3.730 -1.031 4.054 1.00 0.00 H HETATM 75 H32 UNL 1 -1.992 -1.373 4.398 1.00 0.00 H HETATM 76 H33 UNL 1 -2.798 2.865 -3.256 1.00 0.00 H HETATM 77 H34 UNL 1 0.439 2.527 0.856 1.00 0.00 H HETATM 78 H35 UNL 1 -4.346 1.588 -3.278 1.00 0.00 H HETATM 79 H36 UNL 1 -6.089 -0.030 -3.192 1.00 0.00 H HETATM 80 H37 UNL 1 -7.152 -0.929 -1.328 1.00 0.00 H HETATM 81 H38 UNL 1 -6.564 -2.452 -0.621 1.00 0.00 H HETATM 82 H39 UNL 1 -5.961 -0.922 0.058 1.00 0.00 H HETATM 83 H40 UNL 1 -5.665 -3.466 -2.227 1.00 0.00 H HETATM 84 H41 UNL 1 -5.981 -2.292 -3.554 1.00 0.00 H HETATM 85 H42 UNL 1 -4.296 -2.843 -3.260 1.00 0.00 H CONECT 1 2 44 45 46 CONECT 2 3 47 48 CONECT 3 4 CONECT 4 5 37 49 CONECT 5 6 19 50 CONECT 6 7 51 52 CONECT 7 8 21 53 CONECT 8 9 10 11 CONECT 9 54 55 56 CONECT 10 57 58 59 CONECT 11 12 CONECT 12 13 19 21 CONECT 13 14 60 61 CONECT 14 15 15 62 CONECT 15 16 17 CONECT 16 63 64 65 CONECT 17 18 18 66 CONECT 19 20 20 CONECT 21 22 37 CONECT 22 23 CONECT 23 24 24 34 CONECT 24 25 30 CONECT 25 26 67 68 CONECT 26 27 27 69 CONECT 27 28 29 CONECT 28 70 71 72 CONECT 29 73 74 75 CONECT 30 31 31 43 CONECT 31 32 38 CONECT 32 33 34 34 CONECT 33 76 CONECT 34 35 CONECT 35 36 36 37 CONECT 37 77 CONECT 38 39 39 78 CONECT 39 40 79 CONECT 40 41 42 43 CONECT 41 80 81 82 CONECT 42 83 84 85 END