COMPND HMDB0001372 HETATM 1 C1 UNL 1 -5.839 2.675 1.710 1.00 0.00 C HETATM 2 C2 UNL 1 -4.988 1.688 0.940 1.00 0.00 C HETATM 3 N1 UNL 1 -3.665 1.890 0.795 1.00 0.00 N HETATM 4 C3 UNL 1 -2.917 1.012 0.103 1.00 0.00 C HETATM 5 C4 UNL 1 -3.455 -0.111 -0.479 1.00 0.00 C HETATM 6 C5 UNL 1 -2.763 -1.118 -1.240 1.00 0.00 C HETATM 7 N2 UNL 1 -1.288 -1.031 -1.232 1.00 0.00 N1+ HETATM 8 C6 UNL 1 -0.601 -0.464 -2.234 1.00 0.00 C HETATM 9 S1 UNL 1 1.022 -0.720 -1.818 1.00 0.00 S HETATM 10 C7 UNL 1 0.783 -1.553 -0.354 1.00 0.00 C HETATM 11 C8 UNL 1 1.783 -2.029 0.662 1.00 0.00 C HETATM 12 C9 UNL 1 2.691 -0.815 0.958 1.00 0.00 C HETATM 13 O1 UNL 1 3.273 -0.563 -0.292 1.00 0.00 O HETATM 14 P1 UNL 1 4.425 0.613 -0.335 1.00 0.00 P HETATM 15 O2 UNL 1 4.656 0.978 -1.810 1.00 0.00 O HETATM 16 O3 UNL 1 4.093 1.956 0.585 1.00 0.00 O HETATM 17 O4 UNL 1 5.953 0.023 0.189 1.00 0.00 O HETATM 18 P2 UNL 1 7.088 1.214 -0.202 1.00 0.00 P HETATM 19 O5 UNL 1 6.994 1.431 -1.703 1.00 0.00 O HETATM 20 O6 UNL 1 6.710 2.707 0.537 1.00 0.00 O HETATM 21 O7 UNL 1 8.652 0.697 0.204 1.00 0.00 O HETATM 22 C10 UNL 1 -0.593 -1.592 -0.261 1.00 0.00 C HETATM 23 C11 UNL 1 -1.236 -2.317 0.930 1.00 0.00 C HETATM 24 C12 UNL 1 -4.826 -0.298 -0.317 1.00 0.00 C HETATM 25 N3 UNL 1 -5.541 -1.392 -0.855 1.00 0.00 N HETATM 26 N4 UNL 1 -5.536 0.616 0.391 1.00 0.00 N HETATM 27 H1 UNL 1 -6.789 2.163 1.952 1.00 0.00 H HETATM 28 H2 UNL 1 -5.363 3.002 2.632 1.00 0.00 H HETATM 29 H3 UNL 1 -6.108 3.523 1.031 1.00 0.00 H HETATM 30 H4 UNL 1 -1.852 1.220 0.003 1.00 0.00 H HETATM 31 H5 UNL 1 -3.056 -0.992 -2.330 1.00 0.00 H HETATM 32 H6 UNL 1 -3.104 -2.136 -0.993 1.00 0.00 H HETATM 33 H7 UNL 1 -1.049 0.048 -3.119 1.00 0.00 H HETATM 34 H8 UNL 1 2.397 -2.847 0.359 1.00 0.00 H HETATM 35 H9 UNL 1 1.198 -2.238 1.602 1.00 0.00 H HETATM 36 H10 UNL 1 3.462 -1.136 1.687 1.00 0.00 H HETATM 37 H11 UNL 1 2.121 0.046 1.331 1.00 0.00 H HETATM 38 H12 UNL 1 3.122 2.067 0.770 1.00 0.00 H HETATM 39 H13 UNL 1 6.889 3.429 -0.091 1.00 0.00 H HETATM 40 H14 UNL 1 9.100 1.509 0.608 1.00 0.00 H HETATM 41 H15 UNL 1 -2.216 -2.739 0.646 1.00 0.00 H HETATM 42 H16 UNL 1 -0.610 -3.196 1.199 1.00 0.00 H HETATM 43 H17 UNL 1 -1.411 -1.630 1.764 1.00 0.00 H HETATM 44 H18 UNL 1 -5.919 -2.127 -0.248 1.00 0.00 H HETATM 45 H19 UNL 1 -5.688 -1.461 -1.870 1.00 0.00 H CONECT 1 2 27 28 29 CONECT 2 3 3 26 CONECT 3 4 CONECT 4 5 5 30 CONECT 5 6 24 CONECT 6 7 31 32 CONECT 7 8 8 22 CONECT 8 9 33 CONECT 9 10 CONECT 10 11 22 22 CONECT 11 12 34 35 CONECT 12 13 36 37 CONECT 13 14 CONECT 14 15 15 16 17 CONECT 16 38 CONECT 17 18 CONECT 18 19 19 20 21 CONECT 20 39 CONECT 21 40 CONECT 22 23 CONECT 23 41 42 43 CONECT 24 25 26 26 CONECT 25 44 45 END