COMPND HMDB0029400 HETATM 1 C1 UNL 1 -3.312 3.831 -0.063 1.00 0.00 C HETATM 2 C2 UNL 1 -2.383 3.142 0.908 1.00 0.00 C HETATM 3 O1 UNL 1 -1.891 1.917 0.381 1.00 0.00 O HETATM 4 C3 UNL 1 -2.742 0.893 0.029 1.00 0.00 C HETATM 5 O2 UNL 1 -3.971 1.099 0.198 1.00 0.00 O HETATM 6 C4 UNL 1 -2.171 -0.362 -0.516 1.00 0.00 C HETATM 7 C5 UNL 1 -2.511 -1.558 0.315 1.00 0.00 C HETATM 8 C6 UNL 1 -3.957 -1.815 0.446 1.00 0.00 C HETATM 9 C7 UNL 1 -4.630 -2.589 -0.473 1.00 0.00 C HETATM 10 C8 UNL 1 -5.990 -2.832 -0.339 1.00 0.00 C HETATM 11 C9 UNL 1 -6.704 -2.310 0.711 1.00 0.00 C HETATM 12 C10 UNL 1 -6.041 -1.534 1.638 1.00 0.00 C HETATM 13 C11 UNL 1 -4.682 -1.296 1.496 1.00 0.00 C HETATM 14 N1 UNL 1 -0.757 -0.220 -0.624 1.00 0.00 N HETATM 15 C12 UNL 1 0.202 -0.844 -0.133 1.00 0.00 C HETATM 16 O3 UNL 1 0.025 -1.920 0.708 1.00 0.00 O HETATM 17 C13 UNL 1 1.562 -0.395 -0.481 1.00 0.00 C HETATM 18 C14 UNL 1 1.791 0.667 -1.311 1.00 0.00 C HETATM 19 C15 UNL 1 3.053 1.095 -1.642 1.00 0.00 C HETATM 20 CL1 UNL 1 3.263 2.458 -2.708 1.00 0.00 CL HETATM 21 C16 UNL 1 4.137 0.408 -1.102 1.00 0.00 C HETATM 22 C17 UNL 1 3.924 -0.667 -0.262 1.00 0.00 C HETATM 23 C18 UNL 1 2.642 -1.098 0.072 1.00 0.00 C HETATM 24 O4 UNL 1 2.379 -2.152 0.895 1.00 0.00 O HETATM 25 C19 UNL 1 5.094 -1.328 0.258 1.00 0.00 C HETATM 26 O5 UNL 1 4.973 -2.306 1.023 1.00 0.00 O HETATM 27 O6 UNL 1 6.348 -0.858 -0.106 1.00 0.00 O HETATM 28 C20 UNL 1 6.595 0.370 -0.707 1.00 0.00 C HETATM 29 C21 UNL 1 7.054 1.368 0.334 1.00 0.00 C HETATM 30 C22 UNL 1 5.465 0.917 -1.497 1.00 0.00 C HETATM 31 H1 UNL 1 -3.302 4.904 0.160 1.00 0.00 H HETATM 32 H2 UNL 1 -4.335 3.418 0.085 1.00 0.00 H HETATM 33 H3 UNL 1 -2.936 3.625 -1.085 1.00 0.00 H HETATM 34 H4 UNL 1 -1.491 3.798 1.076 1.00 0.00 H HETATM 35 H5 UNL 1 -2.837 2.936 1.879 1.00 0.00 H HETATM 36 H6 UNL 1 -2.553 -0.459 -1.564 1.00 0.00 H HETATM 37 H7 UNL 1 -2.050 -2.458 -0.126 1.00 0.00 H HETATM 38 H8 UNL 1 -2.120 -1.406 1.334 1.00 0.00 H HETATM 39 H9 UNL 1 -4.130 -3.019 -1.307 1.00 0.00 H HETATM 40 H10 UNL 1 -6.532 -3.447 -1.067 1.00 0.00 H HETATM 41 H11 UNL 1 -7.782 -2.493 0.832 1.00 0.00 H HETATM 42 H12 UNL 1 -6.617 -1.134 2.453 1.00 0.00 H HETATM 43 H13 UNL 1 -4.208 -0.696 2.234 1.00 0.00 H HETATM 44 H14 UNL 1 0.200 -1.904 1.709 1.00 0.00 H HETATM 45 H15 UNL 1 0.934 1.186 -1.719 1.00 0.00 H HETATM 46 H16 UNL 1 2.898 -2.794 1.399 1.00 0.00 H HETATM 47 H17 UNL 1 7.462 0.223 -1.416 1.00 0.00 H HETATM 48 H18 UNL 1 6.360 1.454 1.178 1.00 0.00 H HETATM 49 H19 UNL 1 7.197 2.349 -0.175 1.00 0.00 H HETATM 50 H20 UNL 1 8.068 1.045 0.655 1.00 0.00 H HETATM 51 H21 UNL 1 5.584 0.751 -2.602 1.00 0.00 H HETATM 52 H22 UNL 1 5.427 2.040 -1.382 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 14 36 CONECT 7 8 37 38 CONECT 8 9 9 13 CONECT 9 10 39 CONECT 10 11 11 40 CONECT 11 12 41 CONECT 12 13 13 42 CONECT 13 43 CONECT 14 15 15 CONECT 15 16 17 CONECT 16 44 CONECT 17 18 18 23 CONECT 18 19 45 CONECT 19 20 21 21 CONECT 21 22 30 CONECT 22 23 23 25 CONECT 23 24 CONECT 24 46 CONECT 25 26 26 27 CONECT 27 28 CONECT 28 29 30 47 CONECT 29 48 49 50 CONECT 30 51 52 END