COMPND HMDB0060553 HETATM 1 C1 UNL 1 -5.437 -3.700 1.888 1.00 0.00 C HETATM 2 C2 UNL 1 -4.334 -2.690 2.017 1.00 0.00 C HETATM 3 C3 UNL 1 -4.378 -1.779 0.800 1.00 0.00 C HETATM 4 C4 UNL 1 -3.252 -0.761 0.949 1.00 0.00 C HETATM 5 C5 UNL 1 -3.256 0.151 -0.219 1.00 0.00 C HETATM 6 N1 UNL 1 -4.132 0.031 -1.238 1.00 0.00 N HETATM 7 C6 UNL 1 -3.960 1.002 -2.129 1.00 0.00 C HETATM 8 CL1 UNL 1 -4.852 1.277 -3.626 1.00 0.00 CL HETATM 9 C7 UNL 1 -2.912 1.805 -1.666 1.00 0.00 C HETATM 10 C8 UNL 1 -2.430 2.990 -2.360 1.00 0.00 C HETATM 11 O1 UNL 1 -2.960 3.315 -3.448 1.00 0.00 O HETATM 12 O2 UNL 1 -1.417 3.788 -1.891 1.00 0.00 O HETATM 13 N2 UNL 1 -2.510 1.250 -0.500 1.00 0.00 N HETATM 14 C9 UNL 1 -1.473 1.742 0.362 1.00 0.00 C HETATM 15 C10 UNL 1 -0.093 1.351 0.023 1.00 0.00 C HETATM 16 C11 UNL 1 0.886 2.304 -0.265 1.00 0.00 C HETATM 17 C12 UNL 1 2.176 1.947 -0.605 1.00 0.00 C HETATM 18 C13 UNL 1 2.555 0.626 -0.674 1.00 0.00 C HETATM 19 C14 UNL 1 3.897 0.172 -1.031 1.00 0.00 C HETATM 20 C15 UNL 1 4.323 0.137 -2.348 1.00 0.00 C HETATM 21 C16 UNL 1 5.595 -0.302 -2.680 1.00 0.00 C HETATM 22 C17 UNL 1 6.493 -0.723 -1.723 1.00 0.00 C HETATM 23 C18 UNL 1 6.077 -0.691 -0.410 1.00 0.00 C HETATM 24 C19 UNL 1 4.791 -0.247 -0.070 1.00 0.00 C HETATM 25 C20 UNL 1 4.417 -0.235 1.338 1.00 0.00 C HETATM 26 N3 UNL 1 3.230 0.164 1.813 1.00 0.00 N HETATM 27 N4 UNL 1 3.243 0.044 3.133 1.00 0.00 N HETATM 28 N5 UNL 1 4.416 -0.426 3.517 1.00 0.00 N HETATM 29 N6 UNL 1 5.131 -0.594 2.411 1.00 0.00 N HETATM 30 C21 UNL 1 1.575 -0.299 -0.387 1.00 0.00 C HETATM 31 C22 UNL 1 0.275 0.039 -0.045 1.00 0.00 C HETATM 32 H1 UNL 1 -6.255 -3.328 1.223 1.00 0.00 H HETATM 33 H2 UNL 1 -5.048 -4.657 1.455 1.00 0.00 H HETATM 34 H3 UNL 1 -5.875 -3.961 2.863 1.00 0.00 H HETATM 35 H4 UNL 1 -3.325 -3.135 2.058 1.00 0.00 H HETATM 36 H5 UNL 1 -4.473 -2.023 2.902 1.00 0.00 H HETATM 37 H6 UNL 1 -5.350 -1.246 0.726 1.00 0.00 H HETATM 38 H7 UNL 1 -4.230 -2.406 -0.089 1.00 0.00 H HETATM 39 H8 UNL 1 -2.317 -1.260 1.143 1.00 0.00 H HETATM 40 H9 UNL 1 -3.508 -0.144 1.868 1.00 0.00 H HETATM 41 H10 UNL 1 -1.548 4.749 -1.597 1.00 0.00 H HETATM 42 H11 UNL 1 -1.696 1.504 1.430 1.00 0.00 H HETATM 43 H12 UNL 1 -1.545 2.871 0.302 1.00 0.00 H HETATM 44 H13 UNL 1 0.634 3.349 -0.212 1.00 0.00 H HETATM 45 H14 UNL 1 2.934 2.700 -0.828 1.00 0.00 H HETATM 46 H15 UNL 1 3.627 0.465 -3.096 1.00 0.00 H HETATM 47 H16 UNL 1 5.924 -0.329 -3.703 1.00 0.00 H HETATM 48 H17 UNL 1 7.485 -1.068 -1.965 1.00 0.00 H HETATM 49 H18 UNL 1 6.769 -1.018 0.357 1.00 0.00 H HETATM 50 H19 UNL 1 4.659 -0.603 4.514 1.00 0.00 H HETATM 51 H20 UNL 1 1.837 -1.355 -0.431 1.00 0.00 H HETATM 52 H21 UNL 1 -0.379 -0.792 0.146 1.00 0.00 H CONECT 1 2 32 33 34 CONECT 2 3 35 36 CONECT 3 4 37 38 CONECT 4 5 39 40 CONECT 5 6 6 13 CONECT 6 7 CONECT 7 8 9 9 CONECT 9 10 13 CONECT 10 11 11 12 CONECT 12 41 CONECT 13 14 CONECT 14 15 42 43 CONECT 15 16 16 31 CONECT 16 17 44 CONECT 17 18 18 45 CONECT 18 19 30 CONECT 19 20 20 24 CONECT 20 21 46 CONECT 21 22 22 47 CONECT 22 23 48 CONECT 23 24 24 49 CONECT 24 25 CONECT 25 26 29 29 CONECT 26 27 27 CONECT 27 28 CONECT 28 29 50 CONECT 30 31 31 51 CONECT 31 52 END