COMPND HMDB0015049 HETATM 1 C1 UNL 1 -4.587 2.905 1.866 1.00 0.00 C HETATM 2 C2 UNL 1 -3.695 3.030 0.675 1.00 0.00 C HETATM 3 O1 UNL 1 -2.847 1.951 0.443 1.00 0.00 O HETATM 4 C3 UNL 1 -3.224 0.639 0.201 1.00 0.00 C HETATM 5 O2 UNL 1 -4.449 0.413 0.192 1.00 0.00 O HETATM 6 C4 UNL 1 -2.249 -0.455 -0.038 1.00 0.00 C HETATM 7 C5 UNL 1 -3.023 -1.681 -0.349 1.00 0.00 C HETATM 8 C6 UNL 1 -4.037 -1.565 -1.306 1.00 0.00 C HETATM 9 C7 UNL 1 -4.798 -2.664 -1.631 1.00 0.00 C HETATM 10 C8 UNL 1 -4.596 -3.885 -1.042 1.00 0.00 C HETATM 11 C9 UNL 1 -3.605 -3.998 -0.108 1.00 0.00 C HETATM 12 C10 UNL 1 -2.833 -2.902 0.229 1.00 0.00 C HETATM 13 C11 UNL 1 -1.490 -0.121 -1.325 1.00 0.00 C HETATM 14 C12 UNL 1 -0.170 0.545 -0.897 1.00 0.00 C HETATM 15 N1 UNL 1 0.614 -0.562 -0.394 1.00 0.00 N HETATM 16 C13 UNL 1 2.000 -0.413 -0.506 1.00 0.00 C HETATM 17 C14 UNL 1 2.631 0.644 0.358 1.00 0.00 C HETATM 18 C15 UNL 1 4.093 0.680 0.103 1.00 0.00 C HETATM 19 C16 UNL 1 5.023 -0.071 0.783 1.00 0.00 C HETATM 20 C17 UNL 1 6.377 0.041 0.457 1.00 0.00 C HETATM 21 C18 UNL 1 6.840 0.883 -0.531 1.00 0.00 C HETATM 22 N2 UNL 1 8.228 0.977 -0.842 1.00 0.00 N HETATM 23 C19 UNL 1 5.901 1.634 -1.208 1.00 0.00 C HETATM 24 C20 UNL 1 4.565 1.531 -0.896 1.00 0.00 C HETATM 25 C21 UNL 1 0.059 -1.025 0.819 1.00 0.00 C HETATM 26 C22 UNL 1 -1.318 -0.626 1.121 1.00 0.00 C HETATM 27 H1 UNL 1 -4.087 3.212 2.808 1.00 0.00 H HETATM 28 H2 UNL 1 -5.425 3.647 1.728 1.00 0.00 H HETATM 29 H3 UNL 1 -5.060 1.920 1.913 1.00 0.00 H HETATM 30 H4 UNL 1 -4.339 3.277 -0.214 1.00 0.00 H HETATM 31 H5 UNL 1 -3.036 3.938 0.788 1.00 0.00 H HETATM 32 H6 UNL 1 -4.247 -0.628 -1.822 1.00 0.00 H HETATM 33 H7 UNL 1 -5.575 -2.521 -2.383 1.00 0.00 H HETATM 34 H8 UNL 1 -5.238 -4.693 -1.356 1.00 0.00 H HETATM 35 H9 UNL 1 -3.422 -4.931 0.369 1.00 0.00 H HETATM 36 H10 UNL 1 -2.053 -3.016 0.971 1.00 0.00 H HETATM 37 H11 UNL 1 -1.281 -1.060 -1.834 1.00 0.00 H HETATM 38 H12 UNL 1 -2.071 0.612 -1.899 1.00 0.00 H HETATM 39 H13 UNL 1 0.300 1.071 -1.736 1.00 0.00 H HETATM 40 H14 UNL 1 -0.447 1.224 -0.064 1.00 0.00 H HETATM 41 H15 UNL 1 2.246 -0.152 -1.567 1.00 0.00 H HETATM 42 H16 UNL 1 2.490 -1.398 -0.332 1.00 0.00 H HETATM 43 H17 UNL 1 2.435 0.466 1.443 1.00 0.00 H HETATM 44 H18 UNL 1 2.215 1.616 0.078 1.00 0.00 H HETATM 45 H19 UNL 1 4.666 -0.728 1.554 1.00 0.00 H HETATM 46 H20 UNL 1 7.079 -0.561 1.010 1.00 0.00 H HETATM 47 H21 UNL 1 8.949 0.345 -0.440 1.00 0.00 H HETATM 48 H22 UNL 1 8.536 1.716 -1.505 1.00 0.00 H HETATM 49 H23 UNL 1 6.247 2.310 -1.995 1.00 0.00 H HETATM 50 H24 UNL 1 3.834 2.130 -1.440 1.00 0.00 H HETATM 51 H25 UNL 1 0.748 -0.692 1.651 1.00 0.00 H HETATM 52 H26 UNL 1 0.169 -2.145 0.828 1.00 0.00 H HETATM 53 H27 UNL 1 -1.270 0.398 1.608 1.00 0.00 H HETATM 54 H28 UNL 1 -1.774 -1.264 1.889 1.00 0.00 H CONECT 1 2 27 28 29 CONECT 2 3 30 31 CONECT 3 4 CONECT 4 5 5 6 CONECT 6 7 13 26 CONECT 7 8 8 12 CONECT 8 9 32 CONECT 9 10 10 33 CONECT 10 11 34 CONECT 11 12 12 35 CONECT 12 36 CONECT 13 14 37 38 CONECT 14 15 39 40 CONECT 15 16 25 CONECT 16 17 41 42 CONECT 17 18 43 44 CONECT 18 19 19 24 CONECT 19 20 45 CONECT 20 21 21 46 CONECT 21 22 23 CONECT 22 47 48 CONECT 23 24 24 49 CONECT 24 50 CONECT 25 26 51 52 CONECT 26 53 54 END