COMPND HMDB0255957 HETATM 1 C1 UNL 1 7.019 1.486 -2.192 1.00 0.00 C HETATM 2 O1 UNL 1 5.970 0.583 -2.337 1.00 0.00 O HETATM 3 C2 UNL 1 5.162 0.111 -1.308 1.00 0.00 C HETATM 4 C3 UNL 1 5.309 0.495 0.006 1.00 0.00 C HETATM 5 C4 UNL 1 4.489 0.012 1.032 1.00 0.00 C HETATM 6 C5 UNL 1 3.499 -0.882 0.702 1.00 0.00 C HETATM 7 C6 UNL 1 2.617 -1.412 1.746 1.00 0.00 C HETATM 8 C7 UNL 1 1.354 -0.616 1.971 1.00 0.00 C HETATM 9 C8 UNL 1 1.612 0.798 2.378 1.00 0.00 C HETATM 10 C9 UNL 1 0.644 -1.291 3.154 1.00 0.00 C HETATM 11 N1 UNL 1 0.505 -0.783 0.837 1.00 0.00 N HETATM 12 C10 UNL 1 -0.802 -0.176 0.981 1.00 0.00 C HETATM 13 C11 UNL 1 -1.647 -0.408 -0.265 1.00 0.00 C HETATM 14 O2 UNL 1 -1.790 -1.789 -0.457 1.00 0.00 O HETATM 15 C12 UNL 1 -2.976 0.241 -0.096 1.00 0.00 C HETATM 16 C13 UNL 1 -3.272 0.992 1.020 1.00 0.00 C HETATM 17 C14 UNL 1 -4.480 1.603 1.215 1.00 0.00 C HETATM 18 O3 UNL 1 -4.698 2.338 2.360 1.00 0.00 O HETATM 19 C15 UNL 1 -5.463 1.476 0.267 1.00 0.00 C HETATM 20 C16 UNL 1 -5.185 0.727 -0.858 1.00 0.00 C HETATM 21 C17 UNL 1 -3.968 0.115 -1.050 1.00 0.00 C HETATM 22 O4 UNL 1 -3.714 -0.634 -2.193 1.00 0.00 O HETATM 23 C18 UNL 1 -4.726 -1.018 -3.109 1.00 0.00 C HETATM 24 C19 UNL 1 -5.935 -0.168 -2.987 1.00 0.00 C HETATM 25 O5 UNL 1 -6.731 -0.144 -3.967 1.00 0.00 O HETATM 26 N2 UNL 1 -6.223 0.601 -1.839 1.00 0.00 N HETATM 27 C20 UNL 1 3.345 -1.271 -0.608 1.00 0.00 C HETATM 28 C21 UNL 1 4.157 -0.793 -1.626 1.00 0.00 C HETATM 29 H1 UNL 1 6.956 2.153 -1.320 1.00 0.00 H HETATM 30 H2 UNL 1 7.091 2.081 -3.143 1.00 0.00 H HETATM 31 H3 UNL 1 7.971 0.911 -2.133 1.00 0.00 H HETATM 32 H4 UNL 1 6.089 1.199 0.260 1.00 0.00 H HETATM 33 H5 UNL 1 4.671 0.365 2.043 1.00 0.00 H HETATM 34 H6 UNL 1 2.301 -2.474 1.563 1.00 0.00 H HETATM 35 H7 UNL 1 3.160 -1.422 2.727 1.00 0.00 H HETATM 36 H8 UNL 1 0.650 1.284 2.609 1.00 0.00 H HETATM 37 H9 UNL 1 2.121 1.409 1.630 1.00 0.00 H HETATM 38 H10 UNL 1 2.168 0.756 3.352 1.00 0.00 H HETATM 39 H11 UNL 1 -0.204 -0.696 3.514 1.00 0.00 H HETATM 40 H12 UNL 1 0.393 -2.345 2.925 1.00 0.00 H HETATM 41 H13 UNL 1 1.412 -1.301 3.973 1.00 0.00 H HETATM 42 H14 UNL 1 0.381 -1.795 0.669 1.00 0.00 H HETATM 43 H15 UNL 1 -1.365 -0.559 1.835 1.00 0.00 H HETATM 44 H16 UNL 1 -0.633 0.913 1.059 1.00 0.00 H HETATM 45 H17 UNL 1 -1.171 0.017 -1.173 1.00 0.00 H HETATM 46 H18 UNL 1 -2.668 -2.068 -0.141 1.00 0.00 H HETATM 47 H19 UNL 1 -2.520 1.115 1.792 1.00 0.00 H HETATM 48 H20 UNL 1 -4.469 3.324 2.340 1.00 0.00 H HETATM 49 H21 UNL 1 -6.443 1.952 0.392 1.00 0.00 H HETATM 50 H22 UNL 1 -4.386 -0.942 -4.170 1.00 0.00 H HETATM 51 H23 UNL 1 -5.041 -2.065 -2.887 1.00 0.00 H HETATM 52 H24 UNL 1 -7.149 1.061 -1.704 1.00 0.00 H HETATM 53 H25 UNL 1 2.574 -1.976 -0.903 1.00 0.00 H HETATM 54 H26 UNL 1 4.041 -1.095 -2.658 1.00 0.00 H CONECT 1 2 29 30 31 CONECT 2 3 CONECT 3 4 4 28 CONECT 4 5 32 CONECT 5 6 6 33 CONECT 6 7 27 CONECT 7 8 34 35 CONECT 8 9 10 11 CONECT 9 36 37 38 CONECT 10 39 40 41 CONECT 11 12 42 CONECT 12 13 43 44 CONECT 13 14 15 45 CONECT 14 46 CONECT 15 16 16 21 CONECT 16 17 47 CONECT 17 18 19 19 CONECT 18 48 CONECT 19 20 49 CONECT 20 21 21 26 CONECT 21 22 CONECT 22 23 CONECT 23 24 50 51 CONECT 24 25 25 26 CONECT 26 52 CONECT 27 28 28 53 CONECT 28 54 END