COMPND HMDB0258804 HETATM 1 O1 UNL 1 5.531 5.622 1.937 1.00 0.00 O HETATM 2 C1 UNL 1 4.775 5.079 0.915 1.00 0.00 C HETATM 3 C2 UNL 1 4.930 5.481 -0.412 1.00 0.00 C HETATM 4 C3 UNL 1 4.156 4.912 -1.399 1.00 0.00 C HETATM 5 C4 UNL 1 3.214 3.942 -1.122 1.00 0.00 C HETATM 6 C5 UNL 1 3.055 3.542 0.181 1.00 0.00 C HETATM 7 C6 UNL 1 3.824 4.106 1.163 1.00 0.00 C HETATM 8 C7 UNL 1 2.031 2.501 0.499 1.00 0.00 C HETATM 9 C8 UNL 1 0.754 3.019 0.669 1.00 0.00 C HETATM 10 C9 UNL 1 0.216 4.417 0.773 1.00 0.00 C HETATM 11 C10 UNL 1 -0.995 4.299 -0.084 1.00 0.00 C HETATM 12 C11 UNL 1 -1.341 2.845 0.159 1.00 0.00 C HETATM 13 N1 UNL 1 -0.326 2.235 0.790 1.00 0.00 N HETATM 14 C12 UNL 1 -2.446 2.073 -0.127 1.00 0.00 C HETATM 15 C13 UNL 1 -2.538 0.679 -0.302 1.00 0.00 C HETATM 16 N2 UNL 1 -1.946 -0.332 0.353 1.00 0.00 N HETATM 17 C14 UNL 1 -2.368 -1.464 -0.226 1.00 0.00 C HETATM 18 C15 UNL 1 -3.263 -1.175 -1.285 1.00 0.00 C HETATM 19 C16 UNL 1 -3.371 0.183 -1.335 1.00 0.00 C HETATM 20 C17 UNL 1 -2.063 -2.816 0.031 1.00 0.00 C HETATM 21 C18 UNL 1 -0.802 -3.352 0.275 1.00 0.00 C HETATM 22 N3 UNL 1 0.217 -2.505 0.189 1.00 0.00 N HETATM 23 C19 UNL 1 1.368 -3.133 0.439 1.00 0.00 C HETATM 24 C20 UNL 1 1.042 -4.526 0.712 1.00 0.00 C HETATM 25 C21 UNL 1 -0.266 -4.650 0.611 1.00 0.00 C HETATM 26 C22 UNL 1 2.563 -2.383 0.389 1.00 0.00 C HETATM 27 C23 UNL 1 2.671 -0.991 0.572 1.00 0.00 C HETATM 28 C24 UNL 1 3.762 -0.485 1.330 1.00 0.00 C HETATM 29 C25 UNL 1 3.615 0.856 1.361 1.00 0.00 C HETATM 30 C26 UNL 1 2.438 1.157 0.623 1.00 0.00 C HETATM 31 N4 UNL 1 1.893 0.022 0.159 1.00 0.00 N HETATM 32 C27 UNL 1 3.778 -3.191 0.137 1.00 0.00 C HETATM 33 C28 UNL 1 4.113 -3.531 -1.156 1.00 0.00 C HETATM 34 C29 UNL 1 5.242 -4.289 -1.408 1.00 0.00 C HETATM 35 O2 UNL 1 5.562 -4.621 -2.727 1.00 0.00 O HETATM 36 C30 UNL 1 6.049 -4.715 -0.349 1.00 0.00 C HETATM 37 C31 UNL 1 5.711 -4.372 0.950 1.00 0.00 C HETATM 38 C32 UNL 1 4.580 -3.616 1.166 1.00 0.00 C HETATM 39 C33 UNL 1 -3.137 -3.829 0.018 1.00 0.00 C HETATM 40 C34 UNL 1 -4.009 -4.039 1.051 1.00 0.00 C HETATM 41 C35 UNL 1 -4.993 -5.022 0.949 1.00 0.00 C HETATM 42 O3 UNL 1 -5.890 -5.277 1.950 1.00 0.00 O HETATM 43 C36 UNL 1 -5.087 -5.786 -0.199 1.00 0.00 C HETATM 44 C37 UNL 1 -4.208 -5.583 -1.259 1.00 0.00 C HETATM 45 C38 UNL 1 -3.247 -4.596 -1.113 1.00 0.00 C HETATM 46 C39 UNL 1 -3.688 2.908 -0.272 1.00 0.00 C HETATM 47 C40 UNL 1 -4.447 3.270 0.794 1.00 0.00 C HETATM 48 C41 UNL 1 -5.566 4.040 0.561 1.00 0.00 C HETATM 49 O4 UNL 1 -6.334 4.399 1.682 1.00 0.00 O HETATM 50 C42 UNL 1 -5.941 4.457 -0.717 1.00 0.00 C HETATM 51 C43 UNL 1 -5.132 4.064 -1.785 1.00 0.00 C HETATM 52 C44 UNL 1 -4.003 3.287 -1.562 1.00 0.00 C HETATM 53 H1 UNL 1 6.210 6.332 1.706 1.00 0.00 H HETATM 54 H2 UNL 1 5.674 6.251 -0.641 1.00 0.00 H HETATM 55 H3 UNL 1 4.272 5.225 -2.449 1.00 0.00 H HETATM 56 H4 UNL 1 2.617 3.515 -1.950 1.00 0.00 H HETATM 57 H5 UNL 1 3.724 3.809 2.223 1.00 0.00 H HETATM 58 H6 UNL 1 -0.095 4.604 1.844 1.00 0.00 H HETATM 59 H7 UNL 1 0.928 5.185 0.515 1.00 0.00 H HETATM 60 H8 UNL 1 -0.801 4.470 -1.143 1.00 0.00 H HETATM 61 H9 UNL 1 -1.783 4.961 0.342 1.00 0.00 H HETATM 62 H10 UNL 1 -1.252 -0.246 1.223 1.00 0.00 H HETATM 63 H11 UNL 1 -3.789 -1.885 -1.949 1.00 0.00 H HETATM 64 H12 UNL 1 -3.994 0.756 -2.046 1.00 0.00 H HETATM 65 H13 UNL 1 1.794 -5.263 0.947 1.00 0.00 H HETATM 66 H14 UNL 1 -0.840 -5.534 0.749 1.00 0.00 H HETATM 67 H15 UNL 1 4.578 -1.042 1.804 1.00 0.00 H HETATM 68 H16 UNL 1 4.305 1.527 1.867 1.00 0.00 H HETATM 69 H17 UNL 1 0.972 -0.060 -0.473 1.00 0.00 H HETATM 70 H18 UNL 1 3.507 -3.217 -2.022 1.00 0.00 H HETATM 71 H19 UNL 1 6.146 -4.055 -3.321 1.00 0.00 H HETATM 72 H20 UNL 1 6.937 -5.314 -0.573 1.00 0.00 H HETATM 73 H21 UNL 1 6.364 -4.722 1.734 1.00 0.00 H HETATM 74 H22 UNL 1 4.355 -3.375 2.219 1.00 0.00 H HETATM 75 H23 UNL 1 -3.924 -3.438 1.935 1.00 0.00 H HETATM 76 H24 UNL 1 -5.941 -4.803 2.835 1.00 0.00 H HETATM 77 H25 UNL 1 -5.833 -6.548 -0.307 1.00 0.00 H HETATM 78 H26 UNL 1 -4.256 -6.159 -2.163 1.00 0.00 H HETATM 79 H27 UNL 1 -2.573 -4.467 -1.974 1.00 0.00 H HETATM 80 H28 UNL 1 -4.171 2.960 1.772 1.00 0.00 H HETATM 81 H29 UNL 1 -7.173 4.966 1.596 1.00 0.00 H HETATM 82 H30 UNL 1 -6.826 5.063 -0.868 1.00 0.00 H HETATM 83 H31 UNL 1 -5.386 4.363 -2.790 1.00 0.00 H HETATM 84 H32 UNL 1 -3.426 3.027 -2.436 1.00 0.00 H CONECT 1 2 53 CONECT 2 3 3 7 CONECT 3 4 54 CONECT 4 5 5 55 CONECT 5 6 56 CONECT 6 7 7 8 CONECT 7 57 CONECT 8 9 9 30 CONECT 9 10 13 CONECT 10 11 58 59 CONECT 11 12 60 61 CONECT 12 13 13 14 CONECT 14 15 15 46 CONECT 15 16 19 CONECT 16 17 62 CONECT 17 18 20 20 CONECT 18 19 19 63 CONECT 19 64 CONECT 20 21 39 CONECT 21 22 22 25 CONECT 22 23 CONECT 23 24 26 26 CONECT 24 25 25 65 CONECT 25 66 CONECT 26 27 32 CONECT 27 28 28 31 CONECT 28 29 67 CONECT 29 30 30 68 CONECT 30 31 CONECT 31 69 CONECT 32 33 33 38 CONECT 33 34 70 CONECT 34 35 36 36 CONECT 35 71 CONECT 36 37 72 CONECT 37 38 38 73 CONECT 38 74 CONECT 39 40 40 45 CONECT 40 41 75 CONECT 41 42 43 43 CONECT 42 76 CONECT 43 44 77 CONECT 44 45 45 78 CONECT 45 79 CONECT 46 47 47 52 CONECT 47 48 80 CONECT 48 49 50 50 CONECT 49 81 CONECT 50 51 82 CONECT 51 52 52 83 CONECT 52 84 END