COMPND HMDB0014818 HETATM 1 C1 UNL 1 4.329 4.002 0.068 1.00 0.00 C HETATM 2 C2 UNL 1 5.308 3.260 0.926 1.00 0.00 C HETATM 3 O1 UNL 1 5.611 1.984 0.450 1.00 0.00 O HETATM 4 C3 UNL 1 4.571 1.023 0.304 1.00 0.00 C HETATM 5 O2 UNL 1 3.449 1.434 0.627 1.00 0.00 O HETATM 6 N1 UNL 1 4.848 -0.246 -0.163 1.00 0.00 N HETATM 7 C4 UNL 1 3.922 -1.292 -0.360 1.00 0.00 C HETATM 8 C5 UNL 1 4.402 -2.592 -0.595 1.00 0.00 C HETATM 9 C6 UNL 1 3.559 -3.635 -0.798 1.00 0.00 C HETATM 10 C7 UNL 1 2.191 -3.396 -0.766 1.00 0.00 C HETATM 11 C8 UNL 1 1.628 -2.176 -0.543 1.00 0.00 C HETATM 12 C9 UNL 1 2.543 -1.143 -0.346 1.00 0.00 C HETATM 13 N2 UNL 1 0.211 -1.901 -0.516 1.00 0.00 N HETATM 14 C10 UNL 1 -0.154 -0.600 -0.119 1.00 0.00 C HETATM 15 O3 UNL 1 0.650 0.039 0.707 1.00 0.00 O HETATM 16 C11 UNL 1 -1.287 0.251 -0.472 1.00 0.00 C HETATM 17 C12 UNL 1 -1.843 0.930 0.742 1.00 0.00 C HETATM 18 N3 UNL 1 -2.940 1.777 0.517 1.00 0.00 N HETATM 19 C13 UNL 1 -4.164 1.206 0.129 1.00 0.00 C HETATM 20 C14 UNL 1 -5.019 2.264 -0.530 1.00 0.00 C HETATM 21 O4 UNL 1 -5.164 3.413 0.194 1.00 0.00 O HETATM 22 C15 UNL 1 -4.405 3.449 1.355 1.00 0.00 C HETATM 23 C16 UNL 1 -2.947 3.052 1.092 1.00 0.00 C HETATM 24 C17 UNL 1 -0.775 -2.905 -0.731 1.00 0.00 C HETATM 25 C18 UNL 1 -2.120 -2.631 -0.615 1.00 0.00 C HETATM 26 C19 UNL 1 -3.124 -3.602 -0.759 1.00 0.00 C HETATM 27 C20 UNL 1 -2.770 -4.893 -1.025 1.00 0.00 C HETATM 28 C21 UNL 1 -1.443 -5.221 -1.147 1.00 0.00 C HETATM 29 C22 UNL 1 -0.502 -4.238 -0.999 1.00 0.00 C HETATM 30 S1 UNL 1 1.176 -4.794 -1.118 1.00 0.00 S HETATM 31 H1 UNL 1 4.014 3.323 -0.757 1.00 0.00 H HETATM 32 H2 UNL 1 3.446 4.371 0.640 1.00 0.00 H HETATM 33 H3 UNL 1 4.817 4.890 -0.368 1.00 0.00 H HETATM 34 H4 UNL 1 6.257 3.832 0.974 1.00 0.00 H HETATM 35 H5 UNL 1 4.948 3.238 1.997 1.00 0.00 H HETATM 36 H6 UNL 1 5.863 -0.461 -0.404 1.00 0.00 H HETATM 37 H7 UNL 1 5.479 -2.739 -0.610 1.00 0.00 H HETATM 38 H8 UNL 1 3.960 -4.646 -0.981 1.00 0.00 H HETATM 39 H9 UNL 1 2.218 -0.121 -0.230 1.00 0.00 H HETATM 40 H10 UNL 1 -0.704 1.183 -0.978 1.00 0.00 H HETATM 41 H11 UNL 1 -1.939 0.006 -1.282 1.00 0.00 H HETATM 42 H12 UNL 1 -1.020 1.516 1.214 1.00 0.00 H HETATM 43 H13 UNL 1 -2.142 0.182 1.537 1.00 0.00 H HETATM 44 H14 UNL 1 -4.002 0.395 -0.587 1.00 0.00 H HETATM 45 H15 UNL 1 -4.698 0.775 1.026 1.00 0.00 H HETATM 46 H16 UNL 1 -6.036 1.812 -0.648 1.00 0.00 H HETATM 47 H17 UNL 1 -4.601 2.472 -1.538 1.00 0.00 H HETATM 48 H18 UNL 1 -4.832 2.700 2.054 1.00 0.00 H HETATM 49 H19 UNL 1 -4.452 4.439 1.851 1.00 0.00 H HETATM 50 H20 UNL 1 -2.532 3.834 0.451 1.00 0.00 H HETATM 51 H21 UNL 1 -2.447 3.095 2.082 1.00 0.00 H HETATM 52 H22 UNL 1 -2.475 -1.646 -0.340 1.00 0.00 H HETATM 53 H23 UNL 1 -4.156 -3.321 -0.659 1.00 0.00 H HETATM 54 H24 UNL 1 -3.517 -5.693 -1.148 1.00 0.00 H HETATM 55 H25 UNL 1 -1.190 -6.254 -1.357 1.00 0.00 H CONECT 1 2 31 32 33 CONECT 2 3 34 35 CONECT 3 4 CONECT 4 5 5 6 CONECT 6 7 36 CONECT 7 8 8 12 CONECT 8 9 37 CONECT 9 10 10 38 CONECT 10 11 30 CONECT 11 12 12 13 CONECT 12 39 CONECT 13 14 24 CONECT 14 15 15 16 CONECT 16 17 40 41 CONECT 17 18 42 43 CONECT 18 19 23 CONECT 19 20 44 45 CONECT 20 21 46 47 CONECT 21 22 CONECT 22 23 48 49 CONECT 23 50 51 CONECT 24 25 25 29 CONECT 25 26 52 CONECT 26 27 27 53 CONECT 27 28 54 CONECT 28 29 29 55 CONECT 29 30 END