COMPND HMDB0029006 HETATM 1 N1 UNL 1 2.488 2.598 1.667 1.00 0.00 N HETATM 2 C1 UNL 1 2.926 1.674 0.623 1.00 0.00 C HETATM 3 C2 UNL 1 3.716 0.564 1.277 1.00 0.00 C HETATM 4 C3 UNL 1 4.173 -0.382 0.264 1.00 0.00 C HETATM 5 C4 UNL 1 3.448 -1.512 -0.032 1.00 0.00 C HETATM 6 C5 UNL 1 3.875 -2.399 -0.986 1.00 0.00 C HETATM 7 C6 UNL 1 5.045 -2.142 -1.646 1.00 0.00 C HETATM 8 C7 UNL 1 5.815 -1.018 -1.387 1.00 0.00 C HETATM 9 C8 UNL 1 5.344 -0.150 -0.416 1.00 0.00 C HETATM 10 C9 UNL 1 1.746 1.086 -0.046 1.00 0.00 C HETATM 11 O1 UNL 1 1.833 0.381 -1.080 1.00 0.00 O HETATM 12 N2 UNL 1 0.474 1.336 0.515 1.00 0.00 N HETATM 13 C10 UNL 1 -0.700 0.765 -0.129 1.00 0.00 C HETATM 14 C11 UNL 1 -1.207 -0.280 0.819 1.00 0.00 C HETATM 15 C12 UNL 1 -2.422 -0.933 0.320 1.00 0.00 C HETATM 16 C13 UNL 1 -2.510 -2.104 -0.445 1.00 0.00 C HETATM 17 N3 UNL 1 -3.799 -2.352 -0.727 1.00 0.00 N HETATM 18 C14 UNL 1 -4.554 -1.394 -0.179 1.00 0.00 C HETATM 19 C15 UNL 1 -5.937 -1.183 -0.154 1.00 0.00 C HETATM 20 C16 UNL 1 -6.435 -0.102 0.519 1.00 0.00 C HETATM 21 C17 UNL 1 -5.623 0.795 1.178 1.00 0.00 C HETATM 22 C18 UNL 1 -4.268 0.596 1.156 1.00 0.00 C HETATM 23 C19 UNL 1 -3.734 -0.496 0.479 1.00 0.00 C HETATM 24 C20 UNL 1 -1.624 1.764 -0.609 1.00 0.00 C HETATM 25 O2 UNL 1 -1.397 2.987 -0.316 1.00 0.00 O HETATM 26 O3 UNL 1 -2.747 1.531 -1.374 1.00 0.00 O HETATM 27 H1 UNL 1 1.821 3.304 1.288 1.00 0.00 H HETATM 28 H2 UNL 1 3.317 3.066 2.096 1.00 0.00 H HETATM 29 H3 UNL 1 3.529 2.262 -0.081 1.00 0.00 H HETATM 30 H4 UNL 1 4.604 1.003 1.792 1.00 0.00 H HETATM 31 H5 UNL 1 3.115 0.050 2.067 1.00 0.00 H HETATM 32 H6 UNL 1 2.508 -1.764 0.471 1.00 0.00 H HETATM 33 H7 UNL 1 3.312 -3.272 -1.212 1.00 0.00 H HETATM 34 H8 UNL 1 5.390 -2.838 -2.402 1.00 0.00 H HETATM 35 H9 UNL 1 6.736 -0.817 -1.908 1.00 0.00 H HETATM 36 H10 UNL 1 5.935 0.732 -0.202 1.00 0.00 H HETATM 37 H11 UNL 1 0.342 1.902 1.355 1.00 0.00 H HETATM 38 H12 UNL 1 -0.355 0.184 -1.042 1.00 0.00 H HETATM 39 H13 UNL 1 -0.368 -1.012 0.964 1.00 0.00 H HETATM 40 H14 UNL 1 -1.375 0.183 1.824 1.00 0.00 H HETATM 41 H15 UNL 1 -1.632 -2.669 -0.726 1.00 0.00 H HETATM 42 H16 UNL 1 -4.181 -3.148 -1.278 1.00 0.00 H HETATM 43 H17 UNL 1 -6.549 -1.903 -0.679 1.00 0.00 H HETATM 44 H18 UNL 1 -7.510 0.048 0.529 1.00 0.00 H HETATM 45 H19 UNL 1 -6.030 1.651 1.710 1.00 0.00 H HETATM 46 H20 UNL 1 -3.561 1.252 1.648 1.00 0.00 H HETATM 47 H21 UNL 1 -2.971 2.155 -2.116 1.00 0.00 H CONECT 1 2 27 28 CONECT 2 3 10 29 CONECT 3 4 30 31 CONECT 4 5 5 9 CONECT 5 6 32 CONECT 6 7 7 33 CONECT 7 8 34 CONECT 8 9 9 35 CONECT 9 36 CONECT 10 11 11 12 CONECT 12 13 37 CONECT 13 14 24 38 CONECT 14 15 39 40 CONECT 15 16 16 23 CONECT 16 17 41 CONECT 17 18 42 CONECT 18 19 19 23 CONECT 19 20 43 CONECT 20 21 21 44 CONECT 21 22 45 CONECT 22 23 23 46 CONECT 24 25 25 26 CONECT 26 47 END