COMPND HMDB0015121 HETATM 1 C1 UNL 1 4.988 0.656 -0.483 1.00 0.00 C HETATM 2 N1 UNL 1 4.074 -0.193 0.255 1.00 0.00 N1+ HETATM 3 C2 UNL 1 4.671 -1.447 0.633 1.00 0.00 C HETATM 4 C3 UNL 1 3.597 0.563 1.388 1.00 0.00 C HETATM 5 C4 UNL 1 2.614 1.536 0.731 1.00 0.00 C HETATM 6 C5 UNL 1 2.056 0.762 -0.416 1.00 0.00 C HETATM 7 O1 UNL 1 0.707 0.440 -0.309 1.00 0.00 O HETATM 8 C6 UNL 1 -0.240 0.770 -1.275 1.00 0.00 C HETATM 9 O2 UNL 1 0.213 1.391 -2.269 1.00 0.00 O HETATM 10 C7 UNL 1 -1.664 0.459 -1.215 1.00 0.00 C HETATM 11 O3 UNL 1 -2.261 0.938 -2.406 1.00 0.00 O HETATM 12 C8 UNL 1 -2.301 1.206 -0.099 1.00 0.00 C HETATM 13 C9 UNL 1 -3.514 1.848 -0.321 1.00 0.00 C HETATM 14 C10 UNL 1 -4.129 2.547 0.694 1.00 0.00 C HETATM 15 C11 UNL 1 -3.576 2.638 1.956 1.00 0.00 C HETATM 16 C12 UNL 1 -2.376 2.011 2.204 1.00 0.00 C HETATM 17 C13 UNL 1 -1.769 1.308 1.162 1.00 0.00 C HETATM 18 C14 UNL 1 -1.971 -1.006 -1.173 1.00 0.00 C HETATM 19 C15 UNL 1 -3.459 -1.284 -1.112 1.00 0.00 C HETATM 20 C16 UNL 1 -3.447 -2.788 -0.918 1.00 0.00 C HETATM 21 C17 UNL 1 -2.190 -3.086 -0.138 1.00 0.00 C HETATM 22 C18 UNL 1 -1.478 -1.734 0.031 1.00 0.00 C HETATM 23 C19 UNL 1 2.879 -0.506 -0.535 1.00 0.00 C HETATM 24 H1 UNL 1 4.407 1.467 -0.966 1.00 0.00 H HETATM 25 H2 UNL 1 5.595 0.095 -1.218 1.00 0.00 H HETATM 26 H3 UNL 1 5.650 1.168 0.265 1.00 0.00 H HETATM 27 H4 UNL 1 3.854 -2.108 0.998 1.00 0.00 H HETATM 28 H5 UNL 1 5.050 -1.925 -0.298 1.00 0.00 H HETATM 29 H6 UNL 1 5.486 -1.341 1.372 1.00 0.00 H HETATM 30 H7 UNL 1 3.014 -0.050 2.104 1.00 0.00 H HETATM 31 H8 UNL 1 4.434 1.109 1.841 1.00 0.00 H HETATM 32 H9 UNL 1 1.864 1.897 1.452 1.00 0.00 H HETATM 33 H10 UNL 1 3.153 2.429 0.327 1.00 0.00 H HETATM 34 H11 UNL 1 2.196 1.308 -1.386 1.00 0.00 H HETATM 35 H12 UNL 1 -2.240 0.253 -3.116 1.00 0.00 H HETATM 36 H13 UNL 1 -4.013 1.824 -1.285 1.00 0.00 H HETATM 37 H14 UNL 1 -5.086 3.048 0.504 1.00 0.00 H HETATM 38 H15 UNL 1 -4.031 3.177 2.775 1.00 0.00 H HETATM 39 H16 UNL 1 -1.895 2.048 3.173 1.00 0.00 H HETATM 40 H17 UNL 1 -0.823 0.820 1.378 1.00 0.00 H HETATM 41 H18 UNL 1 -1.595 -1.520 -2.076 1.00 0.00 H HETATM 42 H19 UNL 1 -3.906 -0.799 -0.200 1.00 0.00 H HETATM 43 H20 UNL 1 -3.996 -0.975 -2.012 1.00 0.00 H HETATM 44 H21 UNL 1 -4.357 -3.158 -0.420 1.00 0.00 H HETATM 45 H22 UNL 1 -3.341 -3.222 -1.955 1.00 0.00 H HETATM 46 H23 UNL 1 -2.479 -3.489 0.867 1.00 0.00 H HETATM 47 H24 UNL 1 -1.553 -3.792 -0.706 1.00 0.00 H HETATM 48 H25 UNL 1 -1.863 -1.298 0.979 1.00 0.00 H HETATM 49 H26 UNL 1 -0.412 -1.957 0.045 1.00 0.00 H HETATM 50 H27 UNL 1 2.346 -1.289 0.018 1.00 0.00 H HETATM 51 H28 UNL 1 3.119 -0.750 -1.573 1.00 0.00 H CONECT 1 2 24 25 26 CONECT 2 3 4 23 CONECT 3 27 28 29 CONECT 4 5 30 31 CONECT 5 6 32 33 CONECT 6 7 23 34 CONECT 7 8 CONECT 8 9 9 10 CONECT 10 11 12 18 CONECT 11 35 CONECT 12 13 13 17 CONECT 13 14 36 CONECT 14 15 15 37 CONECT 15 16 38 CONECT 16 17 17 39 CONECT 17 40 CONECT 18 19 22 41 CONECT 19 20 42 43 CONECT 20 21 44 45 CONECT 21 22 46 47 CONECT 22 48 49 CONECT 23 50 51 END