COMPND HMDB0254410 HETATM 1 C1 UNL 1 -0.520 -0.818 1.792 1.00 0.00 C HETATM 2 N1 UNL 1 -0.820 -0.374 0.501 1.00 0.00 N HETATM 3 C2 UNL 1 -2.017 0.274 0.235 1.00 0.00 C HETATM 4 C3 UNL 1 -3.157 -0.563 -0.257 1.00 0.00 C HETATM 5 C4 UNL 1 -3.607 -1.596 0.746 1.00 0.00 C HETATM 6 C5 UNL 1 -4.359 0.325 -0.540 1.00 0.00 C HETATM 7 C6 UNL 1 -4.694 -0.040 -1.972 1.00 0.00 C HETATM 8 C7 UNL 1 -3.340 -0.457 -2.495 1.00 0.00 C HETATM 9 O1 UNL 1 -2.822 -1.186 -1.445 1.00 0.00 O HETATM 10 S1 UNL 1 0.333 -0.541 -0.694 1.00 0.00 S HETATM 11 O2 UNL 1 0.735 -2.009 -0.788 1.00 0.00 O HETATM 12 O3 UNL 1 -0.138 -0.137 -2.061 1.00 0.00 O HETATM 13 C8 UNL 1 1.814 0.340 -0.384 1.00 0.00 C HETATM 14 C9 UNL 1 1.892 1.634 -0.852 1.00 0.00 C HETATM 15 C10 UNL 1 3.028 2.406 -0.652 1.00 0.00 C HETATM 16 C11 UNL 1 4.092 1.855 0.029 1.00 0.00 C HETATM 17 CL1 UNL 1 5.571 2.776 0.322 1.00 0.00 CL HETATM 18 C12 UNL 1 4.018 0.567 0.496 1.00 0.00 C HETATM 19 S2 UNL 1 5.369 -0.110 1.352 1.00 0.00 S HETATM 20 N2 UNL 1 6.801 -0.154 0.420 1.00 0.00 N HETATM 21 O4 UNL 1 5.031 -1.490 1.832 1.00 0.00 O HETATM 22 O5 UNL 1 5.614 0.752 2.561 1.00 0.00 O HETATM 23 C13 UNL 1 2.885 -0.185 0.290 1.00 0.00 C HETATM 24 H1 UNL 1 -0.104 -1.863 1.782 1.00 0.00 H HETATM 25 H2 UNL 1 0.311 -0.197 2.234 1.00 0.00 H HETATM 26 H3 UNL 1 -1.371 -0.715 2.463 1.00 0.00 H HETATM 27 H4 UNL 1 -1.880 1.106 -0.498 1.00 0.00 H HETATM 28 H5 UNL 1 -2.382 0.790 1.171 1.00 0.00 H HETATM 29 H6 UNL 1 -4.519 -2.081 0.294 1.00 0.00 H HETATM 30 H7 UNL 1 -3.911 -1.110 1.672 1.00 0.00 H HETATM 31 H8 UNL 1 -2.881 -2.396 0.908 1.00 0.00 H HETATM 32 H9 UNL 1 -5.200 0.128 0.136 1.00 0.00 H HETATM 33 H10 UNL 1 -4.087 1.391 -0.474 1.00 0.00 H HETATM 34 H11 UNL 1 -5.074 0.842 -2.517 1.00 0.00 H HETATM 35 H12 UNL 1 -5.425 -0.874 -1.952 1.00 0.00 H HETATM 36 H13 UNL 1 -3.502 -1.115 -3.371 1.00 0.00 H HETATM 37 H14 UNL 1 -2.769 0.447 -2.751 1.00 0.00 H HETATM 38 H15 UNL 1 1.088 2.115 -1.391 1.00 0.00 H HETATM 39 H16 UNL 1 3.104 3.430 -1.016 1.00 0.00 H HETATM 40 H17 UNL 1 6.737 -0.681 -0.455 1.00 0.00 H HETATM 41 H18 UNL 1 7.327 0.726 0.392 1.00 0.00 H HETATM 42 H19 UNL 1 2.826 -1.211 0.661 1.00 0.00 H CONECT 1 2 24 25 26 CONECT 2 3 10 CONECT 3 4 27 28 CONECT 4 5 6 9 CONECT 5 29 30 31 CONECT 6 7 32 33 CONECT 7 8 34 35 CONECT 8 9 36 37 CONECT 10 11 11 12 12 CONECT 10 13 CONECT 13 14 14 23 CONECT 14 15 38 CONECT 15 16 16 39 CONECT 16 17 18 CONECT 18 19 23 23 CONECT 19 20 21 21 22 CONECT 19 22 CONECT 20 40 41 CONECT 23 42 END