COMPND HMDB0015173 HETATM 1 C1 UNL 1 -5.214 1.800 1.106 1.00 0.00 C HETATM 2 C2 UNL 1 -3.864 1.471 0.493 1.00 0.00 C HETATM 3 C3 UNL 1 -3.859 2.144 -0.886 1.00 0.00 C HETATM 4 O1 UNL 1 -3.667 0.097 0.351 1.00 0.00 O HETATM 5 C4 UNL 1 -2.595 -0.578 0.912 1.00 0.00 C HETATM 6 O2 UNL 1 -1.772 0.096 1.575 1.00 0.00 O HETATM 7 C5 UNL 1 -2.379 -2.024 0.771 1.00 0.00 C HETATM 8 C6 UNL 1 -2.448 -2.483 -0.668 1.00 0.00 C HETATM 9 C7 UNL 1 -3.506 -2.687 1.588 1.00 0.00 C HETATM 10 O3 UNL 1 -1.183 -2.396 1.383 1.00 0.00 O HETATM 11 C8 UNL 1 0.047 -1.919 0.971 1.00 0.00 C HETATM 12 C9 UNL 1 0.247 -1.082 -0.078 1.00 0.00 C HETATM 13 C10 UNL 1 1.500 -0.609 -0.478 1.00 0.00 C HETATM 14 C11 UNL 1 2.605 -1.008 0.227 1.00 0.00 C HETATM 15 C12 UNL 1 3.951 -0.578 -0.004 1.00 0.00 C HETATM 16 O4 UNL 1 4.846 -1.495 0.296 1.00 0.00 O HETATM 17 C13 UNL 1 4.526 0.647 -0.486 1.00 0.00 C HETATM 18 C14 UNL 1 3.944 1.587 -1.279 1.00 0.00 C HETATM 19 C15 UNL 1 4.569 2.780 -1.683 1.00 0.00 C HETATM 20 C16 UNL 1 5.849 3.005 -1.249 1.00 0.00 C HETATM 21 CL1 UNL 1 6.665 4.489 -1.735 1.00 0.00 CL HETATM 22 C17 UNL 1 6.475 2.079 -0.446 1.00 0.00 C HETATM 23 C18 UNL 1 5.844 0.931 -0.069 1.00 0.00 C HETATM 24 C19 UNL 1 2.422 -1.887 1.330 1.00 0.00 C HETATM 25 C20 UNL 1 1.183 -2.311 1.669 1.00 0.00 C HETATM 26 H1 UNL 1 -5.169 1.859 2.190 1.00 0.00 H HETATM 27 H2 UNL 1 -6.000 1.073 0.745 1.00 0.00 H HETATM 28 H3 UNL 1 -5.548 2.789 0.707 1.00 0.00 H HETATM 29 H4 UNL 1 -3.097 1.981 1.091 1.00 0.00 H HETATM 30 H5 UNL 1 -4.866 1.949 -1.324 1.00 0.00 H HETATM 31 H6 UNL 1 -3.020 1.823 -1.509 1.00 0.00 H HETATM 32 H7 UNL 1 -3.811 3.237 -0.691 1.00 0.00 H HETATM 33 H8 UNL 1 -1.485 -2.945 -0.952 1.00 0.00 H HETATM 34 H9 UNL 1 -2.796 -1.687 -1.346 1.00 0.00 H HETATM 35 H10 UNL 1 -3.214 -3.309 -0.732 1.00 0.00 H HETATM 36 H11 UNL 1 -4.452 -2.242 1.182 1.00 0.00 H HETATM 37 H12 UNL 1 -3.388 -2.409 2.640 1.00 0.00 H HETATM 38 H13 UNL 1 -3.469 -3.766 1.448 1.00 0.00 H HETATM 39 H14 UNL 1 -0.594 -0.746 -0.673 1.00 0.00 H HETATM 40 H15 UNL 1 1.520 0.025 -1.335 1.00 0.00 H HETATM 41 H16 UNL 1 2.958 1.452 -1.640 1.00 0.00 H HETATM 42 H17 UNL 1 4.044 3.482 -2.315 1.00 0.00 H HETATM 43 H18 UNL 1 7.487 2.321 -0.140 1.00 0.00 H HETATM 44 H19 UNL 1 6.364 0.221 0.570 1.00 0.00 H HETATM 45 H20 UNL 1 3.316 -2.196 1.886 1.00 0.00 H HETATM 46 H21 UNL 1 1.035 -2.981 2.510 1.00 0.00 H CONECT 1 2 26 27 28 CONECT 2 3 4 29 CONECT 3 30 31 32 CONECT 4 5 CONECT 5 6 6 7 CONECT 7 8 9 10 CONECT 8 33 34 35 CONECT 9 36 37 38 CONECT 10 11 CONECT 11 12 12 25 CONECT 12 13 39 CONECT 13 14 14 40 CONECT 14 15 24 CONECT 15 16 16 17 CONECT 17 18 18 23 CONECT 18 19 41 CONECT 19 20 20 42 CONECT 20 21 22 CONECT 22 23 23 43 CONECT 23 44 CONECT 24 25 25 45 CONECT 25 46 END