COMPND HMDB0060381 HETATM 1 N1 UNL 1 5.861 -0.895 -0.643 1.00 0.00 N HETATM 2 C1 UNL 1 4.769 -1.702 -1.141 1.00 0.00 C HETATM 3 C2 UNL 1 3.673 -0.791 -1.682 1.00 0.00 C HETATM 4 C3 UNL 1 3.225 0.073 -0.523 1.00 0.00 C HETATM 5 C4 UNL 1 2.156 1.018 -0.895 1.00 0.00 C HETATM 6 O1 UNL 1 2.290 1.988 -1.858 1.00 0.00 O HETATM 7 N2 UNL 1 1.033 0.931 -0.286 1.00 0.00 N HETATM 8 C5 UNL 1 -0.115 1.756 -0.509 1.00 0.00 C HETATM 9 C6 UNL 1 -1.226 0.865 -1.025 1.00 0.00 C HETATM 10 S1 UNL 1 -1.525 -0.381 0.269 1.00 0.00 S HETATM 11 C7 UNL 1 -2.851 -1.522 -0.214 1.00 0.00 C HETATM 12 C8 UNL 1 -4.098 -0.729 -0.266 1.00 0.00 C HETATM 13 C9 UNL 1 -5.179 -1.040 0.422 1.00 0.00 C HETATM 14 C10 UNL 1 -5.213 -2.218 1.301 1.00 0.00 C HETATM 15 BR1 UNL 1 -6.832 -2.599 2.270 1.00 0.00 BR HETATM 16 C11 UNL 1 -4.143 -2.956 1.388 1.00 0.00 C HETATM 17 C12 UNL 1 -2.893 -2.711 0.676 1.00 0.00 C HETATM 18 O2 UNL 1 -2.473 -3.869 -0.023 1.00 0.00 O HETATM 19 C13 UNL 1 -0.621 2.376 0.764 1.00 0.00 C HETATM 20 O3 UNL 1 0.185 3.212 1.525 1.00 0.00 O HETATM 21 N3 UNL 1 -1.815 2.152 1.188 1.00 0.00 N HETATM 22 C14 UNL 1 -2.309 2.743 2.409 1.00 0.00 C HETATM 23 C15 UNL 1 -2.593 4.191 2.232 1.00 0.00 C HETATM 24 O4 UNL 1 -2.381 4.733 1.124 1.00 0.00 O HETATM 25 O5 UNL 1 -3.089 4.989 3.242 1.00 0.00 O HETATM 26 C16 UNL 1 5.215 -2.695 -2.137 1.00 0.00 C HETATM 27 O6 UNL 1 4.397 -3.476 -2.669 1.00 0.00 O HETATM 28 O7 UNL 1 6.573 -2.747 -2.474 1.00 0.00 O HETATM 29 H1 UNL 1 6.491 -1.527 -0.113 1.00 0.00 H HETATM 30 H2 UNL 1 6.330 -0.346 -1.391 1.00 0.00 H HETATM 31 H3 UNL 1 4.384 -2.276 -0.265 1.00 0.00 H HETATM 32 H4 UNL 1 2.863 -1.346 -2.151 1.00 0.00 H HETATM 33 H5 UNL 1 4.143 -0.131 -2.455 1.00 0.00 H HETATM 34 H6 UNL 1 4.124 0.691 -0.234 1.00 0.00 H HETATM 35 H7 UNL 1 2.908 -0.606 0.279 1.00 0.00 H HETATM 36 H8 UNL 1 3.246 2.297 -2.074 1.00 0.00 H HETATM 37 H9 UNL 1 0.091 2.604 -1.190 1.00 0.00 H HETATM 38 H10 UNL 1 -2.140 1.503 -1.104 1.00 0.00 H HETATM 39 H11 UNL 1 -0.972 0.410 -1.994 1.00 0.00 H HETATM 40 H12 UNL 1 -2.607 -1.823 -1.268 1.00 0.00 H HETATM 41 H13 UNL 1 -4.127 0.142 -0.893 1.00 0.00 H HETATM 42 H14 UNL 1 -6.045 -0.402 0.322 1.00 0.00 H HETATM 43 H15 UNL 1 -4.214 -3.834 2.063 1.00 0.00 H HETATM 44 H16 UNL 1 -2.100 -2.575 1.465 1.00 0.00 H HETATM 45 H17 UNL 1 -3.144 -4.034 -0.756 1.00 0.00 H HETATM 46 H18 UNL 1 0.951 3.746 1.174 1.00 0.00 H HETATM 47 H19 UNL 1 -1.584 2.622 3.238 1.00 0.00 H HETATM 48 H20 UNL 1 -3.282 2.260 2.646 1.00 0.00 H HETATM 49 H21 UNL 1 -2.578 5.145 4.091 1.00 0.00 H HETATM 50 H22 UNL 1 7.239 -3.217 -1.853 1.00 0.00 H CONECT 1 2 29 30 CONECT 2 3 26 31 CONECT 3 4 32 33 CONECT 4 5 34 35 CONECT 5 6 7 7 CONECT 6 36 CONECT 7 8 CONECT 8 9 19 37 CONECT 9 10 38 39 CONECT 10 11 CONECT 11 12 17 40 CONECT 12 13 13 41 CONECT 13 14 42 CONECT 14 15 16 16 CONECT 16 17 43 CONECT 17 18 44 CONECT 18 45 CONECT 19 20 21 21 CONECT 20 46 CONECT 21 22 CONECT 22 23 47 48 CONECT 23 24 24 25 CONECT 25 49 CONECT 26 27 27 28 CONECT 28 50 END