COMPND HMDB0005000 HETATM 1 C1 UNL 1 6.830 0.700 -0.171 1.00 0.00 C HETATM 2 C2 UNL 1 6.031 0.130 0.991 1.00 0.00 C HETATM 3 O1 UNL 1 4.631 0.211 0.733 1.00 0.00 O HETATM 4 C3 UNL 1 4.023 -0.396 -0.328 1.00 0.00 C HETATM 5 O2 UNL 1 4.686 -1.068 -1.142 1.00 0.00 O HETATM 6 N1 UNL 1 2.628 -0.268 -0.516 1.00 0.00 N HETATM 7 C4 UNL 1 1.906 -0.892 -1.632 1.00 0.00 C HETATM 8 C5 UNL 1 0.592 -1.393 -0.984 1.00 0.00 C HETATM 9 C6 UNL 1 -0.208 -0.146 -0.687 1.00 0.00 C HETATM 10 C7 UNL 1 -1.465 -0.132 -0.449 1.00 0.00 C HETATM 11 C8 UNL 1 -2.110 1.177 -0.202 1.00 0.00 C HETATM 12 C9 UNL 1 -1.669 2.106 -1.119 1.00 0.00 C HETATM 13 C10 UNL 1 -2.148 3.374 -1.057 1.00 0.00 C HETATM 14 C11 UNL 1 -3.066 3.694 -0.077 1.00 0.00 C HETATM 15 CL1 UNL 1 -3.675 5.355 -0.016 1.00 0.00 CL HETATM 16 C12 UNL 1 -3.501 2.764 0.827 1.00 0.00 C HETATM 17 C13 UNL 1 -3.036 1.440 0.804 1.00 0.00 C HETATM 18 C14 UNL 1 -3.694 0.617 1.831 1.00 0.00 C HETATM 19 C15 UNL 1 -3.449 -0.813 1.927 1.00 0.00 C HETATM 20 C16 UNL 1 -3.094 -1.632 0.778 1.00 0.00 C HETATM 21 C17 UNL 1 -3.720 -2.896 0.785 1.00 0.00 C HETATM 22 C18 UNL 1 -3.396 -3.744 -0.244 1.00 0.00 C HETATM 23 C19 UNL 1 -2.508 -3.426 -1.260 1.00 0.00 C HETATM 24 N2 UNL 1 -1.919 -2.221 -1.256 1.00 0.00 N HETATM 25 C20 UNL 1 -2.225 -1.402 -0.272 1.00 0.00 C HETATM 26 C21 UNL 1 0.653 1.037 -0.478 1.00 0.00 C HETATM 27 C22 UNL 1 1.839 0.510 0.421 1.00 0.00 C HETATM 28 H1 UNL 1 7.866 0.889 0.238 1.00 0.00 H HETATM 29 H2 UNL 1 6.877 -0.069 -0.975 1.00 0.00 H HETATM 30 H3 UNL 1 6.376 1.624 -0.552 1.00 0.00 H HETATM 31 H4 UNL 1 6.292 -0.932 1.157 1.00 0.00 H HETATM 32 H5 UNL 1 6.221 0.682 1.934 1.00 0.00 H HETATM 33 H6 UNL 1 2.433 -1.825 -1.931 1.00 0.00 H HETATM 34 H7 UNL 1 1.719 -0.213 -2.460 1.00 0.00 H HETATM 35 H8 UNL 1 0.138 -2.062 -1.705 1.00 0.00 H HETATM 36 H9 UNL 1 0.932 -1.843 -0.034 1.00 0.00 H HETATM 37 H10 UNL 1 -0.973 1.735 -1.890 1.00 0.00 H HETATM 38 H11 UNL 1 -1.794 4.097 -1.779 1.00 0.00 H HETATM 39 H12 UNL 1 -4.219 3.028 1.586 1.00 0.00 H HETATM 40 H13 UNL 1 -4.812 0.765 1.686 1.00 0.00 H HETATM 41 H14 UNL 1 -3.461 1.086 2.831 1.00 0.00 H HETATM 42 H15 UNL 1 -4.392 -1.288 2.366 1.00 0.00 H HETATM 43 H16 UNL 1 -2.716 -1.016 2.797 1.00 0.00 H HETATM 44 H17 UNL 1 -4.390 -3.081 1.587 1.00 0.00 H HETATM 45 H18 UNL 1 -3.873 -4.725 -0.252 1.00 0.00 H HETATM 46 H19 UNL 1 -2.277 -4.129 -2.058 1.00 0.00 H HETATM 47 H20 UNL 1 0.206 1.870 0.080 1.00 0.00 H HETATM 48 H21 UNL 1 1.195 1.408 -1.347 1.00 0.00 H HETATM 49 H22 UNL 1 2.368 1.401 0.797 1.00 0.00 H HETATM 50 H23 UNL 1 1.349 -0.085 1.190 1.00 0.00 H CONECT 1 2 28 29 30 CONECT 2 3 31 32 CONECT 3 4 CONECT 4 5 5 6 CONECT 6 7 27 CONECT 7 8 33 34 CONECT 8 9 35 36 CONECT 9 10 10 26 CONECT 10 11 25 CONECT 11 12 12 17 CONECT 12 13 37 CONECT 13 14 14 38 CONECT 14 15 16 CONECT 16 17 17 39 CONECT 17 18 CONECT 18 19 40 41 CONECT 19 20 42 43 CONECT 20 21 21 25 CONECT 21 22 44 CONECT 22 23 23 45 CONECT 23 24 46 CONECT 24 25 25 CONECT 26 27 47 48 CONECT 27 49 50 END