COMPND HMDB0013973 HETATM 1 C1 UNL 1 -3.614 1.895 -0.941 1.00 0.00 C HETATM 2 C2 UNL 1 -3.177 1.235 0.347 1.00 0.00 C HETATM 3 C3 UNL 1 -2.500 2.250 1.229 1.00 0.00 C HETATM 4 N1 UNL 1 -2.568 -0.013 0.217 1.00 0.00 N HETATM 5 C4 UNL 1 -1.381 -0.222 -0.480 1.00 0.00 C HETATM 6 C5 UNL 1 -0.113 0.353 0.092 1.00 0.00 C HETATM 7 C6 UNL 1 1.086 0.034 -0.778 1.00 0.00 C HETATM 8 C7 UNL 1 1.307 -1.421 -0.926 1.00 0.00 C HETATM 9 C8 UNL 1 1.372 -2.189 0.216 1.00 0.00 C HETATM 10 C9 UNL 1 1.569 -3.551 0.127 1.00 0.00 C HETATM 11 C10 UNL 1 1.703 -4.170 -1.081 1.00 0.00 C HETATM 12 C11 UNL 1 1.637 -3.396 -2.217 1.00 0.00 C HETATM 13 C12 UNL 1 1.438 -2.017 -2.132 1.00 0.00 C HETATM 14 C13 UNL 1 2.327 0.635 -0.303 1.00 0.00 C HETATM 15 C14 UNL 1 2.516 1.108 0.982 1.00 0.00 C HETATM 16 C15 UNL 1 3.679 1.665 1.419 1.00 0.00 C HETATM 17 C16 UNL 1 3.803 2.149 2.812 1.00 0.00 C HETATM 18 O1 UNL 1 5.083 2.694 3.026 1.00 0.00 O HETATM 19 C17 UNL 1 4.739 1.773 0.549 1.00 0.00 C HETATM 20 C18 UNL 1 4.615 1.317 -0.753 1.00 0.00 C HETATM 21 C19 UNL 1 3.400 0.752 -1.158 1.00 0.00 C HETATM 22 O2 UNL 1 3.339 0.316 -2.474 1.00 0.00 O HETATM 23 C20 UNL 1 -3.469 -1.135 0.088 1.00 0.00 C HETATM 24 C21 UNL 1 -4.316 -1.248 1.361 1.00 0.00 C HETATM 25 C22 UNL 1 -4.415 -1.034 -1.065 1.00 0.00 C HETATM 26 H1 UNL 1 -3.443 1.289 -1.834 1.00 0.00 H HETATM 27 H2 UNL 1 -3.098 2.900 -1.019 1.00 0.00 H HETATM 28 H3 UNL 1 -4.692 2.152 -0.926 1.00 0.00 H HETATM 29 H4 UNL 1 -4.157 1.036 0.903 1.00 0.00 H HETATM 30 H5 UNL 1 -1.931 2.992 0.605 1.00 0.00 H HETATM 31 H6 UNL 1 -3.250 2.869 1.809 1.00 0.00 H HETATM 32 H7 UNL 1 -1.827 1.854 1.977 1.00 0.00 H HETATM 33 H8 UNL 1 -1.202 -1.345 -0.473 1.00 0.00 H HETATM 34 H9 UNL 1 -1.447 -0.024 -1.595 1.00 0.00 H HETATM 35 H10 UNL 1 0.062 -0.164 1.062 1.00 0.00 H HETATM 36 H11 UNL 1 -0.179 1.418 0.319 1.00 0.00 H HETATM 37 H12 UNL 1 0.891 0.436 -1.816 1.00 0.00 H HETATM 38 H13 UNL 1 1.277 -1.787 1.223 1.00 0.00 H HETATM 39 H14 UNL 1 1.625 -4.186 1.017 1.00 0.00 H HETATM 40 H15 UNL 1 1.858 -5.244 -1.144 1.00 0.00 H HETATM 41 H16 UNL 1 1.742 -3.867 -3.182 1.00 0.00 H HETATM 42 H17 UNL 1 1.393 -1.487 -3.046 1.00 0.00 H HETATM 43 H18 UNL 1 1.689 1.023 1.661 1.00 0.00 H HETATM 44 H19 UNL 1 3.748 1.275 3.522 1.00 0.00 H HETATM 45 H20 UNL 1 3.019 2.848 3.105 1.00 0.00 H HETATM 46 H21 UNL 1 5.149 3.475 2.422 1.00 0.00 H HETATM 47 H22 UNL 1 5.678 2.205 0.849 1.00 0.00 H HETATM 48 H23 UNL 1 5.430 1.393 -1.444 1.00 0.00 H HETATM 49 H24 UNL 1 4.096 0.386 -3.121 1.00 0.00 H HETATM 50 H25 UNL 1 -2.897 -2.080 -0.021 1.00 0.00 H HETATM 51 H26 UNL 1 -5.233 -0.652 1.300 1.00 0.00 H HETATM 52 H27 UNL 1 -4.564 -2.332 1.504 1.00 0.00 H HETATM 53 H28 UNL 1 -3.754 -0.932 2.256 1.00 0.00 H HETATM 54 H29 UNL 1 -5.044 -1.968 -1.027 1.00 0.00 H HETATM 55 H30 UNL 1 -3.870 -1.058 -2.031 1.00 0.00 H HETATM 56 H31 UNL 1 -5.127 -0.205 -1.014 1.00 0.00 H CONECT 1 2 26 27 28 CONECT 2 3 4 29 CONECT 3 30 31 32 CONECT 4 5 23 CONECT 5 6 33 34 CONECT 6 7 35 36 CONECT 7 8 14 37 CONECT 8 9 9 13 CONECT 9 10 38 CONECT 10 11 11 39 CONECT 11 12 40 CONECT 12 13 13 41 CONECT 13 42 CONECT 14 15 15 21 CONECT 15 16 43 CONECT 16 17 19 19 CONECT 17 18 44 45 CONECT 18 46 CONECT 19 20 47 CONECT 20 21 21 48 CONECT 21 22 CONECT 22 49 CONECT 23 24 25 50 CONECT 24 51 52 53 CONECT 25 54 55 56 END