COMPND HMDB0037997 HETATM 1 O1 UNL 1 5.409 1.111 -2.630 1.00 0.00 O HETATM 2 C1 UNL 1 4.037 0.905 -2.518 1.00 0.00 C HETATM 3 C2 UNL 1 3.624 0.630 -1.089 1.00 0.00 C HETATM 4 O2 UNL 1 2.259 0.440 -1.087 1.00 0.00 O HETATM 5 C3 UNL 1 1.740 0.183 0.189 1.00 0.00 C HETATM 6 O3 UNL 1 0.497 -0.189 0.093 1.00 0.00 O HETATM 7 C4 UNL 1 -0.752 -0.563 -0.003 1.00 0.00 C HETATM 8 C5 UNL 1 -1.006 -1.889 -0.514 1.00 0.00 C HETATM 9 C6 UNL 1 -2.276 -2.330 -0.621 1.00 0.00 C HETATM 10 C7 UNL 1 -2.503 -3.611 -1.115 1.00 0.00 C HETATM 11 O4 UNL 1 -1.397 -4.368 -1.473 1.00 0.00 O HETATM 12 C8 UNL 1 -3.777 -4.058 -1.223 1.00 0.00 C HETATM 13 C9 UNL 1 -4.816 -3.235 -0.842 1.00 0.00 C HETATM 14 O5 UNL 1 -6.105 -3.742 -0.973 1.00 0.00 O HETATM 15 C10 UNL 1 -4.608 -1.965 -0.353 1.00 0.00 C HETATM 16 C11 UNL 1 -3.313 -1.503 -0.240 1.00 0.00 C HETATM 17 O6 UNL 1 -3.077 -0.315 0.216 1.00 0.00 O1+ HETATM 18 C12 UNL 1 -1.836 0.189 0.347 1.00 0.00 C HETATM 19 C13 UNL 1 -1.748 1.550 0.880 1.00 0.00 C HETATM 20 C14 UNL 1 -2.833 2.002 1.671 1.00 0.00 C HETATM 21 C15 UNL 1 -2.890 3.279 2.163 1.00 0.00 C HETATM 22 O7 UNL 1 -3.974 3.677 2.934 1.00 0.00 O HETATM 23 C16 UNL 1 -1.880 4.179 1.900 1.00 0.00 C HETATM 24 O8 UNL 1 -1.870 5.477 2.362 1.00 0.00 O HETATM 25 C17 UNL 1 -0.818 3.774 1.137 1.00 0.00 C HETATM 26 O9 UNL 1 0.231 4.598 0.824 1.00 0.00 O HETATM 27 C18 UNL 1 -0.774 2.466 0.640 1.00 0.00 C HETATM 28 C19 UNL 1 2.553 -0.929 0.890 1.00 0.00 C HETATM 29 O10 UNL 1 3.406 -0.303 1.785 1.00 0.00 O HETATM 30 C20 UNL 1 3.304 -1.627 -0.217 1.00 0.00 C HETATM 31 O11 UNL 1 2.468 -1.782 -1.312 1.00 0.00 O HETATM 32 C21 UNL 1 4.376 -0.615 -0.654 1.00 0.00 C HETATM 33 O12 UNL 1 5.125 -0.326 0.482 1.00 0.00 O HETATM 34 H1 UNL 1 5.877 0.858 -1.793 1.00 0.00 H HETATM 35 H2 UNL 1 3.742 0.101 -3.220 1.00 0.00 H HETATM 36 H3 UNL 1 3.555 1.834 -2.911 1.00 0.00 H HETATM 37 H4 UNL 1 3.930 1.498 -0.481 1.00 0.00 H HETATM 38 H5 UNL 1 1.854 1.122 0.821 1.00 0.00 H HETATM 39 H6 UNL 1 -0.128 -2.453 -0.783 1.00 0.00 H HETATM 40 H7 UNL 1 -1.560 -5.293 -1.830 1.00 0.00 H HETATM 41 H8 UNL 1 -3.947 -5.064 -1.611 1.00 0.00 H HETATM 42 H9 UNL 1 -6.898 -3.196 -0.715 1.00 0.00 H HETATM 43 H10 UNL 1 -5.425 -1.318 -0.053 1.00 0.00 H HETATM 44 H11 UNL 1 -3.648 1.331 1.903 1.00 0.00 H HETATM 45 H12 UNL 1 -4.102 4.581 3.333 1.00 0.00 H HETATM 46 H13 UNL 1 -2.608 5.858 2.927 1.00 0.00 H HETATM 47 H14 UNL 1 0.259 5.553 1.152 1.00 0.00 H HETATM 48 H15 UNL 1 0.034 2.183 -0.004 1.00 0.00 H HETATM 49 H16 UNL 1 1.848 -1.612 1.410 1.00 0.00 H HETATM 50 H17 UNL 1 3.214 -0.490 2.726 1.00 0.00 H HETATM 51 H18 UNL 1 3.768 -2.577 0.105 1.00 0.00 H HETATM 52 H19 UNL 1 2.952 -1.904 -2.166 1.00 0.00 H HETATM 53 H20 UNL 1 5.041 -1.018 -1.414 1.00 0.00 H HETATM 54 H21 UNL 1 5.463 -1.103 0.955 1.00 0.00 H CONECT 1 2 34 CONECT 2 3 35 36 CONECT 3 4 32 37 CONECT 4 5 CONECT 5 6 28 38 CONECT 6 7 CONECT 7 8 8 18 CONECT 8 9 39 CONECT 9 10 10 16 CONECT 10 11 12 CONECT 11 40 CONECT 12 13 13 41 CONECT 13 14 15 CONECT 14 42 CONECT 15 16 16 43 CONECT 16 17 CONECT 17 18 18 CONECT 18 19 CONECT 19 20 20 27 CONECT 20 21 44 CONECT 21 22 23 23 CONECT 22 45 CONECT 23 24 25 CONECT 24 46 CONECT 25 26 27 27 CONECT 26 47 CONECT 27 48 CONECT 28 29 30 49 CONECT 29 50 CONECT 30 31 32 51 CONECT 31 52 CONECT 32 33 53 CONECT 33 54 END