COMPND HMDB0039966 HETATM 1 C1 UNL 1 8.243 -0.219 -1.353 1.00 0.00 C HETATM 2 O1 UNL 1 8.003 -1.154 -0.318 1.00 0.00 O HETATM 3 C2 UNL 1 6.730 -1.274 0.200 1.00 0.00 C HETATM 4 C3 UNL 1 5.697 -0.503 -0.271 1.00 0.00 C HETATM 5 C4 UNL 1 4.407 -0.603 0.233 1.00 0.00 C HETATM 6 C5 UNL 1 3.348 0.238 -0.300 1.00 0.00 C HETATM 7 C6 UNL 1 2.110 0.170 0.152 1.00 0.00 C HETATM 8 C7 UNL 1 1.087 1.038 -0.421 1.00 0.00 C HETATM 9 C8 UNL 1 -0.240 1.026 0.005 1.00 0.00 C HETATM 10 O2 UNL 1 -0.607 0.143 0.997 1.00 0.00 O HETATM 11 C9 UNL 1 -0.985 -1.198 0.717 1.00 0.00 C HETATM 12 O3 UNL 1 -2.347 -1.450 0.839 1.00 0.00 O HETATM 13 C10 UNL 1 -2.561 -2.721 0.338 1.00 0.00 C HETATM 14 C11 UNL 1 -4.023 -2.969 -0.013 1.00 0.00 C HETATM 15 O4 UNL 1 -4.099 -4.280 -0.504 1.00 0.00 O HETATM 16 C12 UNL 1 -2.108 -3.734 1.334 1.00 0.00 C HETATM 17 O5 UNL 1 -1.423 -4.771 0.705 1.00 0.00 O HETATM 18 C13 UNL 1 -1.249 -3.054 2.375 1.00 0.00 C HETATM 19 O6 UNL 1 -2.034 -2.359 3.294 1.00 0.00 O HETATM 20 C14 UNL 1 -0.290 -2.121 1.674 1.00 0.00 C HETATM 21 O7 UNL 1 0.615 -2.953 0.994 1.00 0.00 O HETATM 22 C15 UNL 1 -1.126 1.870 -0.573 1.00 0.00 C HETATM 23 C16 UNL 1 -2.533 1.966 -0.214 1.00 0.00 C HETATM 24 C17 UNL 1 -3.435 2.591 -1.085 1.00 0.00 C HETATM 25 C18 UNL 1 -4.751 2.810 -0.823 1.00 0.00 C HETATM 26 O8 UNL 1 -5.613 3.435 -1.717 1.00 0.00 O HETATM 27 C19 UNL 1 -5.118 3.874 -2.966 1.00 0.00 C HETATM 28 C20 UNL 1 -5.249 2.382 0.403 1.00 0.00 C HETATM 29 O9 UNL 1 -6.594 2.608 0.663 1.00 0.00 O HETATM 30 C21 UNL 1 -4.413 1.763 1.299 1.00 0.00 C HETATM 31 O10 UNL 1 -4.911 1.343 2.511 1.00 0.00 O HETATM 32 C22 UNL 1 -4.035 0.709 3.421 1.00 0.00 C HETATM 33 C23 UNL 1 -3.061 1.564 0.974 1.00 0.00 C HETATM 34 O11 UNL 1 -0.726 2.709 -1.557 1.00 0.00 O1+ HETATM 35 C24 UNL 1 0.483 2.767 -1.998 1.00 0.00 C HETATM 36 C25 UNL 1 0.782 3.672 -3.017 1.00 0.00 C HETATM 37 C26 UNL 1 2.095 3.695 -3.450 1.00 0.00 C HETATM 38 O12 UNL 1 2.442 4.589 -4.474 1.00 0.00 O HETATM 39 C27 UNL 1 3.052 2.874 -2.909 1.00 0.00 C HETATM 40 C28 UNL 1 2.722 1.992 -1.904 1.00 0.00 C HETATM 41 C29 UNL 1 1.412 1.932 -1.437 1.00 0.00 C HETATM 42 O13 UNL 1 3.645 1.147 -1.325 1.00 0.00 O HETATM 43 C30 UNL 1 4.197 -1.510 1.228 1.00 0.00 C HETATM 44 C31 UNL 1 5.241 -2.310 1.725 1.00 0.00 C HETATM 45 C32 UNL 1 6.512 -2.187 1.204 1.00 0.00 C HETATM 46 O14 UNL 1 7.526 -2.977 1.700 1.00 0.00 O HETATM 47 H1 UNL 1 7.625 -0.413 -2.252 1.00 0.00 H HETATM 48 H2 UNL 1 9.305 -0.286 -1.697 1.00 0.00 H HETATM 49 H3 UNL 1 8.087 0.820 -1.036 1.00 0.00 H HETATM 50 H4 UNL 1 5.856 0.217 -1.059 1.00 0.00 H HETATM 51 H5 UNL 1 1.806 -0.488 0.940 1.00 0.00 H HETATM 52 H6 UNL 1 -0.765 -1.436 -0.370 1.00 0.00 H HETATM 53 H7 UNL 1 -2.008 -2.815 -0.640 1.00 0.00 H HETATM 54 H8 UNL 1 -4.291 -2.311 -0.867 1.00 0.00 H HETATM 55 H9 UNL 1 -4.664 -2.863 0.863 1.00 0.00 H HETATM 56 H10 UNL 1 -4.874 -4.388 -1.121 1.00 0.00 H HETATM 57 H11 UNL 1 -3.008 -4.202 1.799 1.00 0.00 H HETATM 58 H12 UNL 1 -1.492 -5.562 1.291 1.00 0.00 H HETATM 59 H13 UNL 1 -0.659 -3.854 2.877 1.00 0.00 H HETATM 60 H14 UNL 1 -1.547 -1.639 3.751 1.00 0.00 H HETATM 61 H15 UNL 1 0.286 -1.559 2.457 1.00 0.00 H HETATM 62 H16 UNL 1 0.799 -3.737 1.559 1.00 0.00 H HETATM 63 H17 UNL 1 -3.026 2.913 -2.032 1.00 0.00 H HETATM 64 H18 UNL 1 -4.554 4.828 -2.896 1.00 0.00 H HETATM 65 H19 UNL 1 -5.952 4.054 -3.695 1.00 0.00 H HETATM 66 H20 UNL 1 -4.485 3.095 -3.445 1.00 0.00 H HETATM 67 H21 UNL 1 -6.984 2.302 1.560 1.00 0.00 H HETATM 68 H22 UNL 1 -4.552 0.406 4.355 1.00 0.00 H HETATM 69 H23 UNL 1 -3.645 -0.190 2.902 1.00 0.00 H HETATM 70 H24 UNL 1 -3.151 1.359 3.630 1.00 0.00 H HETATM 71 H25 UNL 1 -2.447 1.087 1.736 1.00 0.00 H HETATM 72 H26 UNL 1 0.012 4.315 -3.435 1.00 0.00 H HETATM 73 H27 UNL 1 1.779 5.199 -4.891 1.00 0.00 H HETATM 74 H28 UNL 1 4.059 2.911 -3.260 1.00 0.00 H HETATM 75 H29 UNL 1 3.226 -1.653 1.676 1.00 0.00 H HETATM 76 H30 UNL 1 5.072 -3.030 2.516 1.00 0.00 H HETATM 77 H31 UNL 1 7.372 -3.639 2.427 1.00 0.00 H CONECT 1 2 47 48 49 CONECT 2 3 CONECT 3 4 4 45 CONECT 4 5 50 CONECT 5 6 43 43 CONECT 6 7 7 42 CONECT 7 8 51 CONECT 8 9 9 41 CONECT 9 10 22 CONECT 10 11 CONECT 11 12 20 52 CONECT 12 13 CONECT 13 14 16 53 CONECT 14 15 54 55 CONECT 15 56 CONECT 16 17 18 57 CONECT 17 58 CONECT 18 19 20 59 CONECT 19 60 CONECT 20 21 61 CONECT 21 62 CONECT 22 23 34 34 CONECT 23 24 24 33 CONECT 24 25 63 CONECT 25 26 28 28 CONECT 26 27 CONECT 27 64 65 66 CONECT 28 29 30 CONECT 29 67 CONECT 30 31 33 33 CONECT 31 32 CONECT 32 68 69 70 CONECT 33 71 CONECT 34 35 CONECT 35 36 36 41 CONECT 36 37 72 CONECT 37 38 39 39 CONECT 38 73 CONECT 39 40 74 CONECT 40 41 41 42 CONECT 43 44 75 CONECT 44 45 45 76 CONECT 45 46 CONECT 46 77 END