COMPND HMDB0041765 HETATM 1 C1 UNL 1 4.608 3.810 -0.217 1.00 0.00 C HETATM 2 O1 UNL 1 4.093 4.579 0.818 1.00 0.00 O HETATM 3 C2 UNL 1 2.832 4.506 1.349 1.00 0.00 C HETATM 4 C3 UNL 1 1.858 3.603 0.908 1.00 0.00 C HETATM 5 C4 UNL 1 0.622 3.560 1.443 1.00 0.00 C HETATM 6 C5 UNL 1 -0.474 2.654 1.056 1.00 0.00 C HETATM 7 O2 UNL 1 -1.701 2.967 1.486 1.00 0.00 O1+ HETATM 8 C6 UNL 1 -2.778 2.292 1.235 1.00 0.00 C HETATM 9 C7 UNL 1 -4.012 2.705 1.732 1.00 0.00 C HETATM 10 C8 UNL 1 -5.149 1.948 1.437 1.00 0.00 C HETATM 11 O3 UNL 1 -6.416 2.305 1.904 1.00 0.00 O HETATM 12 C9 UNL 1 -5.026 0.819 0.668 1.00 0.00 C HETATM 13 C10 UNL 1 -3.838 0.366 0.152 1.00 0.00 C HETATM 14 O4 UNL 1 -3.664 -0.751 -0.619 1.00 0.00 O HETATM 15 C11 UNL 1 -4.681 -1.608 -1.018 1.00 0.00 C HETATM 16 O5 UNL 1 -4.499 -2.791 -0.281 1.00 0.00 O HETATM 17 C12 UNL 1 -5.506 -3.676 -0.601 1.00 0.00 C HETATM 18 C13 UNL 1 -5.701 -4.729 0.473 1.00 0.00 C HETATM 19 O6 UNL 1 -6.695 -5.624 0.165 1.00 0.00 O HETATM 20 C14 UNL 1 -5.146 -4.280 -1.944 1.00 0.00 C HETATM 21 O7 UNL 1 -6.083 -5.240 -2.321 1.00 0.00 O HETATM 22 C15 UNL 1 -5.173 -3.171 -2.947 1.00 0.00 C HETATM 23 O8 UNL 1 -4.444 -3.607 -4.081 1.00 0.00 O HETATM 24 C16 UNL 1 -4.579 -1.881 -2.505 1.00 0.00 C HETATM 25 O9 UNL 1 -5.231 -0.841 -3.165 1.00 0.00 O HETATM 26 C17 UNL 1 -2.712 1.160 0.473 1.00 0.00 C HETATM 27 C18 UNL 1 -1.459 0.777 -0.005 1.00 0.00 C HETATM 28 C19 UNL 1 -0.335 1.522 0.287 1.00 0.00 C HETATM 29 O10 UNL 1 0.879 1.173 -0.151 1.00 0.00 O HETATM 30 C20 UNL 1 1.493 0.330 -1.006 1.00 0.00 C HETATM 31 O11 UNL 1 0.418 -0.501 -1.555 1.00 0.00 O HETATM 32 C21 UNL 1 0.914 -0.859 -2.812 1.00 0.00 C HETATM 33 C22 UNL 1 -0.201 -1.291 -3.738 1.00 0.00 C HETATM 34 O12 UNL 1 0.367 -1.625 -4.958 1.00 0.00 O HETATM 35 C23 UNL 1 1.884 -1.984 -2.562 1.00 0.00 C HETATM 36 O13 UNL 1 2.525 -2.339 -3.770 1.00 0.00 O HETATM 37 C24 UNL 1 2.837 -1.740 -1.455 1.00 0.00 C HETATM 38 O14 UNL 1 2.874 -2.949 -0.700 1.00 0.00 O HETATM 39 C25 UNL 1 2.571 -0.569 -0.552 1.00 0.00 C HETATM 40 O15 UNL 1 3.657 0.123 -0.119 1.00 0.00 O HETATM 41 C26 UNL 1 3.951 0.006 1.224 1.00 0.00 C HETATM 42 O16 UNL 1 4.296 1.160 1.875 1.00 0.00 O HETATM 43 C27 UNL 1 4.756 0.702 3.093 1.00 0.00 C HETATM 44 C28 UNL 1 5.385 1.781 3.926 1.00 0.00 C HETATM 45 O17 UNL 1 5.827 1.199 5.133 1.00 0.00 O HETATM 46 C29 UNL 1 5.766 -0.366 2.682 1.00 0.00 C HETATM 47 O18 UNL 1 7.010 0.218 2.629 1.00 0.00 O HETATM 48 C30 UNL 1 5.289 -0.751 1.305 1.00 0.00 C HETATM 49 O19 UNL 1 5.149 -2.108 1.171 1.00 0.00 O HETATM 50 C31 UNL 1 0.358 4.475 2.478 1.00 0.00 C HETATM 51 C32 UNL 1 1.272 5.368 2.940 1.00 0.00 C HETATM 52 C33 UNL 1 2.528 5.397 2.379 1.00 0.00 C HETATM 53 O20 UNL 1 3.447 6.300 2.848 1.00 0.00 O HETATM 54 H1 UNL 1 4.371 4.218 -1.253 1.00 0.00 H HETATM 55 H2 UNL 1 4.241 2.768 -0.259 1.00 0.00 H HETATM 56 H3 UNL 1 5.734 3.743 -0.165 1.00 0.00 H HETATM 57 H4 UNL 1 2.124 2.945 0.111 1.00 0.00 H HETATM 58 H5 UNL 1 -4.112 3.589 2.338 1.00 0.00 H HETATM 59 H6 UNL 1 -6.960 2.914 1.310 1.00 0.00 H HETATM 60 H7 UNL 1 -5.932 0.264 0.467 1.00 0.00 H HETATM 61 H8 UNL 1 -5.665 -1.208 -0.759 1.00 0.00 H HETATM 62 H9 UNL 1 -6.450 -3.078 -0.735 1.00 0.00 H HETATM 63 H10 UNL 1 -4.755 -5.268 0.639 1.00 0.00 H HETATM 64 H11 UNL 1 -5.925 -4.177 1.406 1.00 0.00 H HETATM 65 H12 UNL 1 -7.408 -5.177 -0.346 1.00 0.00 H HETATM 66 H13 UNL 1 -4.139 -4.734 -1.865 1.00 0.00 H HETATM 67 H14 UNL 1 -5.844 -6.151 -1.978 1.00 0.00 H HETATM 68 H15 UNL 1 -6.228 -3.046 -3.299 1.00 0.00 H HETATM 69 H16 UNL 1 -4.701 -4.528 -4.326 1.00 0.00 H HETATM 70 H17 UNL 1 -3.493 -1.788 -2.812 1.00 0.00 H HETATM 71 H18 UNL 1 -4.751 0.004 -2.891 1.00 0.00 H HETATM 72 H19 UNL 1 -1.448 -0.139 -0.605 1.00 0.00 H HETATM 73 H20 UNL 1 1.710 0.915 -1.953 1.00 0.00 H HETATM 74 H21 UNL 1 1.410 0.008 -3.320 1.00 0.00 H HETATM 75 H22 UNL 1 -0.874 -0.450 -3.918 1.00 0.00 H HETATM 76 H23 UNL 1 -0.743 -2.201 -3.374 1.00 0.00 H HETATM 77 H24 UNL 1 0.756 -0.836 -5.432 1.00 0.00 H HETATM 78 H25 UNL 1 1.214 -2.883 -2.366 1.00 0.00 H HETATM 79 H26 UNL 1 3.464 -2.026 -3.800 1.00 0.00 H HETATM 80 H27 UNL 1 3.870 -1.698 -1.900 1.00 0.00 H HETATM 81 H28 UNL 1 2.311 -2.745 0.086 1.00 0.00 H HETATM 82 H29 UNL 1 2.156 -1.064 0.398 1.00 0.00 H HETATM 83 H30 UNL 1 3.238 -0.646 1.790 1.00 0.00 H HETATM 84 H31 UNL 1 3.949 0.196 3.677 1.00 0.00 H HETATM 85 H32 UNL 1 4.567 2.473 4.236 1.00 0.00 H HETATM 86 H33 UNL 1 6.171 2.315 3.406 1.00 0.00 H HETATM 87 H34 UNL 1 6.461 0.474 4.883 1.00 0.00 H HETATM 88 H35 UNL 1 5.722 -1.219 3.397 1.00 0.00 H HETATM 89 H36 UNL 1 6.992 0.899 1.908 1.00 0.00 H HETATM 90 H37 UNL 1 5.974 -0.303 0.555 1.00 0.00 H HETATM 91 H38 UNL 1 5.386 -2.402 0.267 1.00 0.00 H HETATM 92 H39 UNL 1 -0.622 4.494 2.961 1.00 0.00 H HETATM 93 H40 UNL 1 1.029 6.077 3.754 1.00 0.00 H HETATM 94 H41 UNL 1 3.234 6.952 3.582 1.00 0.00 H CONECT 1 2 54 55 56 CONECT 2 3 CONECT 3 4 4 52 CONECT 4 5 57 CONECT 5 6 50 50 CONECT 6 7 7 28 CONECT 7 8 CONECT 8 9 9 26 CONECT 9 10 58 CONECT 10 11 12 12 CONECT 11 59 CONECT 12 13 60 CONECT 13 14 26 26 CONECT 14 15 CONECT 15 16 24 61 CONECT 16 17 CONECT 17 18 20 62 CONECT 18 19 63 64 CONECT 19 65 CONECT 20 21 22 66 CONECT 21 67 CONECT 22 23 24 68 CONECT 23 69 CONECT 24 25 70 CONECT 25 71 CONECT 26 27 CONECT 27 28 28 72 CONECT 28 29 CONECT 29 30 CONECT 30 31 39 73 CONECT 31 32 CONECT 32 33 35 74 CONECT 33 34 75 76 CONECT 34 77 CONECT 35 36 37 78 CONECT 36 79 CONECT 37 38 39 80 CONECT 38 81 CONECT 39 40 82 CONECT 40 41 CONECT 41 42 48 83 CONECT 42 43 CONECT 43 44 46 84 CONECT 44 45 85 86 CONECT 45 87 CONECT 46 47 48 88 CONECT 47 89 CONECT 48 49 90 CONECT 49 91 CONECT 50 51 92 CONECT 51 52 52 93 CONECT 52 53 CONECT 53 94 END