COMPND HMDB0014421 HETATM 1 C1 UNL 1 1.835 3.845 -1.666 1.00 0.00 C HETATM 2 O1 UNL 1 0.849 2.907 -1.337 1.00 0.00 O HETATM 3 C2 UNL 1 1.216 1.838 -0.505 1.00 0.00 C HETATM 4 C3 UNL 1 2.513 1.707 -0.021 1.00 0.00 C HETATM 5 C4 UNL 1 2.907 0.677 0.792 1.00 0.00 C HETATM 6 N1 UNL 1 4.242 0.550 1.286 1.00 0.00 N HETATM 7 S1 UNL 1 5.030 -0.981 1.244 1.00 0.00 S HETATM 8 C5 UNL 1 5.164 -1.505 -0.468 1.00 0.00 C HETATM 9 O2 UNL 1 4.347 -2.009 2.072 1.00 0.00 O HETATM 10 O3 UNL 1 6.430 -0.813 1.789 1.00 0.00 O HETATM 11 C6 UNL 1 1.954 -0.266 1.135 1.00 0.00 C HETATM 12 C7 UNL 1 0.669 -0.136 0.654 1.00 0.00 C HETATM 13 C8 UNL 1 0.267 0.899 -0.165 1.00 0.00 C HETATM 14 N2 UNL 1 -1.076 0.992 -0.638 1.00 0.00 N HETATM 15 C9 UNL 1 -2.075 0.060 -0.316 1.00 0.00 C HETATM 16 C10 UNL 1 -2.229 -1.035 -1.161 1.00 0.00 C HETATM 17 C11 UNL 1 -1.424 -1.190 -2.273 1.00 0.00 C HETATM 18 C12 UNL 1 -1.592 -2.276 -3.094 1.00 0.00 C HETATM 19 C13 UNL 1 -2.576 -3.185 -2.769 1.00 0.00 C HETATM 20 C14 UNL 1 -3.377 -3.028 -1.659 1.00 0.00 C HETATM 21 C15 UNL 1 -3.219 -1.932 -0.818 1.00 0.00 C HETATM 22 N3 UNL 1 -3.980 -1.746 0.271 1.00 0.00 N HETATM 23 C16 UNL 1 -3.846 -0.695 1.099 1.00 0.00 C HETATM 24 C17 UNL 1 -4.643 -0.523 2.218 1.00 0.00 C HETATM 25 C18 UNL 1 -4.505 0.558 3.070 1.00 0.00 C HETATM 26 C19 UNL 1 -3.529 1.484 2.770 1.00 0.00 C HETATM 27 C20 UNL 1 -2.726 1.317 1.649 1.00 0.00 C HETATM 28 C21 UNL 1 -2.871 0.232 0.802 1.00 0.00 C HETATM 29 H1 UNL 1 2.588 3.333 -2.314 1.00 0.00 H HETATM 30 H2 UNL 1 2.386 4.240 -0.790 1.00 0.00 H HETATM 31 H3 UNL 1 1.369 4.683 -2.241 1.00 0.00 H HETATM 32 H4 UNL 1 3.243 2.449 -0.297 1.00 0.00 H HETATM 33 H5 UNL 1 4.719 1.396 1.667 1.00 0.00 H HETATM 34 H6 UNL 1 5.642 -2.509 -0.492 1.00 0.00 H HETATM 35 H7 UNL 1 5.743 -0.751 -1.017 1.00 0.00 H HETATM 36 H8 UNL 1 4.114 -1.555 -0.851 1.00 0.00 H HETATM 37 H9 UNL 1 2.210 -1.106 1.778 1.00 0.00 H HETATM 38 H10 UNL 1 -0.039 -0.897 0.949 1.00 0.00 H HETATM 39 H11 UNL 1 -1.315 1.796 -1.252 1.00 0.00 H HETATM 40 H12 UNL 1 -0.678 -0.445 -2.467 1.00 0.00 H HETATM 41 H13 UNL 1 -0.951 -2.373 -3.954 1.00 0.00 H HETATM 42 H14 UNL 1 -2.727 -4.038 -3.390 1.00 0.00 H HETATM 43 H15 UNL 1 -4.147 -3.739 -1.404 1.00 0.00 H HETATM 44 H16 UNL 1 -5.405 -1.253 2.446 1.00 0.00 H HETATM 45 H17 UNL 1 -5.150 0.664 3.943 1.00 0.00 H HETATM 46 H18 UNL 1 -3.408 2.328 3.419 1.00 0.00 H HETATM 47 H19 UNL 1 -1.948 2.031 1.387 1.00 0.00 H CONECT 1 2 29 30 31 CONECT 2 3 CONECT 3 4 4 13 CONECT 4 5 32 CONECT 5 6 11 11 CONECT 6 7 33 CONECT 7 8 9 9 10 CONECT 7 10 CONECT 8 34 35 36 CONECT 11 12 37 CONECT 12 13 13 38 CONECT 13 14 CONECT 14 15 39 CONECT 15 16 28 28 CONECT 16 17 17 21 CONECT 17 18 40 CONECT 18 19 19 41 CONECT 19 20 42 CONECT 20 21 21 43 CONECT 21 22 CONECT 22 23 23 CONECT 23 24 28 CONECT 24 25 25 44 CONECT 25 26 45 CONECT 26 27 27 46 CONECT 27 28 47 END