COMPND HMDB0002227 HETATM 1 C1 UNL 1 6.318 3.528 -0.261 1.00 0.00 C HETATM 2 O1 UNL 1 6.298 2.206 -0.009 1.00 0.00 O HETATM 3 C2 UNL 1 5.518 1.131 0.027 1.00 0.00 C HETATM 4 C3 UNL 1 4.171 1.026 -0.156 1.00 0.00 C HETATM 5 C4 UNL 1 3.565 -0.244 -0.105 1.00 0.00 C HETATM 6 C5 UNL 1 2.199 -0.424 -0.116 1.00 0.00 C HETATM 7 N1 UNL 1 0.994 -0.391 -0.596 1.00 0.00 N HETATM 8 C6 UNL 1 -0.234 -0.349 -1.087 1.00 0.00 C HETATM 9 O2 UNL 1 -1.223 -0.181 -1.512 1.00 0.00 O HETATM 10 C7 UNL 1 -0.409 -2.112 -0.691 1.00 0.00 C HETATM 11 C8 UNL 1 -1.828 -2.343 -0.481 1.00 0.00 C HETATM 12 C9 UNL 1 -2.366 -1.846 0.824 1.00 0.00 C HETATM 13 C10 UNL 1 -2.526 -0.461 1.153 1.00 0.00 C HETATM 14 C11 UNL 1 -3.603 0.321 0.503 1.00 0.00 C HETATM 15 C12 UNL 1 -4.492 -0.127 -0.309 1.00 0.00 C HETATM 16 C13 UNL 1 -5.566 0.714 -0.949 1.00 0.00 C HETATM 17 C14 UNL 1 -5.581 2.124 -0.502 1.00 0.00 C HETATM 18 C15 UNL 1 -6.876 0.083 -0.461 1.00 0.00 C HETATM 19 C16 UNL 1 4.409 -1.381 0.135 1.00 0.00 C HETATM 20 C17 UNL 1 5.737 -1.250 0.314 1.00 0.00 C HETATM 21 C18 UNL 1 6.292 -0.070 0.268 1.00 0.00 C HETATM 22 O3 UNL 1 7.664 0.149 0.435 1.00 0.00 O HETATM 23 H1 UNL 1 6.289 4.224 0.595 1.00 0.00 H HETATM 24 H2 UNL 1 5.716 3.851 -1.123 1.00 0.00 H HETATM 25 H3 UNL 1 7.422 3.781 -0.655 1.00 0.00 H HETATM 26 H4 UNL 1 3.511 1.856 -0.332 1.00 0.00 H HETATM 27 H5 UNL 1 2.323 -1.563 -0.948 1.00 0.00 H HETATM 28 H6 UNL 1 2.069 -1.338 0.805 1.00 0.00 H HETATM 29 H7 UNL 1 1.179 0.987 -0.924 1.00 0.00 H HETATM 30 H8 UNL 1 0.188 -2.107 0.188 1.00 0.00 H HETATM 31 H9 UNL 1 0.094 -2.408 -1.600 1.00 0.00 H HETATM 32 H10 UNL 1 -2.423 -1.837 -1.326 1.00 0.00 H HETATM 33 H11 UNL 1 -2.025 -3.422 -0.560 1.00 0.00 H HETATM 34 H12 UNL 1 -3.339 -2.430 1.065 1.00 0.00 H HETATM 35 H13 UNL 1 -1.664 -2.336 1.594 1.00 0.00 H HETATM 36 H14 UNL 1 -2.754 -0.441 2.298 1.00 0.00 H HETATM 37 H15 UNL 1 -1.591 0.123 1.107 1.00 0.00 H HETATM 38 H16 UNL 1 -3.621 1.428 0.730 1.00 0.00 H HETATM 39 H17 UNL 1 -4.532 -1.201 -0.562 1.00 0.00 H HETATM 40 H18 UNL 1 -5.473 0.636 -2.035 1.00 0.00 H HETATM 41 H19 UNL 1 -6.198 2.302 0.390 1.00 0.00 H HETATM 42 H20 UNL 1 -4.614 2.662 -0.444 1.00 0.00 H HETATM 43 H21 UNL 1 -6.150 2.692 -1.314 1.00 0.00 H HETATM 44 H22 UNL 1 -7.004 0.263 0.629 1.00 0.00 H HETATM 45 H23 UNL 1 -6.708 -1.023 -0.542 1.00 0.00 H HETATM 46 H24 UNL 1 -7.694 0.373 -1.101 1.00 0.00 H HETATM 47 H25 UNL 1 3.934 -2.380 0.139 1.00 0.00 H HETATM 48 H26 UNL 1 6.315 -2.189 0.508 1.00 0.00 H HETATM 49 H27 UNL 1 8.288 -0.612 0.588 1.00 0.00 H CONECT 1 2 23 24 25 CONECT 2 3 CONECT 3 4 4 21 CONECT 4 5 26 CONECT 5 6 19 19 CONECT 6 7 27 28 CONECT 7 8 29 CONECT 8 9 9 10 CONECT 10 11 30 31 CONECT 11 12 32 33 CONECT 12 13 34 35 CONECT 13 14 36 37 CONECT 14 15 15 38 CONECT 15 16 39 CONECT 16 17 18 40 CONECT 17 41 42 43 CONECT 18 44 45 46 CONECT 19 20 47 CONECT 20 21 21 48 CONECT 21 22 CONECT 22 49 END