COMPND HMDB0259893 HETATM 1 C1 UNL 1 -6.411 -0.958 -1.399 1.00 0.00 C HETATM 2 C2 UNL 1 -5.001 -0.837 -1.845 1.00 0.00 C HETATM 3 O1 UNL 1 -4.755 -0.916 -3.076 1.00 0.00 O HETATM 4 O2 UNL 1 -3.921 -0.640 -0.982 1.00 0.00 O HETATM 5 C3 UNL 1 -2.614 -0.550 -1.590 1.00 0.00 C HETATM 6 C4 UNL 1 -1.628 -0.378 -0.496 1.00 0.00 C HETATM 7 C5 UNL 1 -1.774 -1.608 0.403 1.00 0.00 C HETATM 8 O3 UNL 1 -3.021 -1.826 0.911 1.00 0.00 O HETATM 9 C6 UNL 1 -3.510 -1.796 2.172 1.00 0.00 C HETATM 10 C7 UNL 1 -4.905 -2.054 2.583 1.00 0.00 C HETATM 11 O4 UNL 1 -2.625 -1.510 3.040 1.00 0.00 O HETATM 12 C8 UNL 1 -1.082 -2.834 -0.140 1.00 0.00 C HETATM 13 O5 UNL 1 -1.677 -3.388 -1.273 1.00 0.00 O HETATM 14 C9 UNL 1 -2.258 -4.647 -1.243 1.00 0.00 C HETATM 15 C10 UNL 1 -2.897 -5.284 -2.393 1.00 0.00 C HETATM 16 O6 UNL 1 -2.216 -5.256 -0.140 1.00 0.00 O HETATM 17 C11 UNL 1 0.363 -2.609 -0.510 1.00 0.00 C HETATM 18 C12 UNL 1 0.284 -1.581 -1.659 1.00 0.00 C HETATM 19 O7 UNL 1 -0.461 -2.016 -2.728 1.00 0.00 O HETATM 20 C13 UNL 1 -0.070 -2.133 -4.024 1.00 0.00 C HETATM 21 C14 UNL 1 -1.018 -2.624 -5.042 1.00 0.00 C HETATM 22 O8 UNL 1 1.092 -1.827 -4.365 1.00 0.00 O HETATM 23 C15 UNL 1 -0.186 -0.441 -0.858 1.00 0.00 C HETATM 24 O9 UNL 1 0.422 -0.590 0.426 1.00 0.00 O HETATM 25 C16 UNL 1 1.096 -1.787 0.492 1.00 0.00 C HETATM 26 C17 UNL 1 0.984 -2.387 1.913 1.00 0.00 C HETATM 27 C18 UNL 1 2.544 -1.578 0.275 1.00 0.00 C HETATM 28 O10 UNL 1 3.136 -2.019 -0.886 1.00 0.00 O HETATM 29 C19 UNL 1 4.462 -2.278 -1.038 1.00 0.00 C HETATM 30 O11 UNL 1 4.767 -3.298 -1.781 1.00 0.00 O HETATM 31 C20 UNL 1 5.617 -1.588 -0.495 1.00 0.00 C HETATM 32 C21 UNL 1 6.582 -2.391 0.144 1.00 0.00 C HETATM 33 C22 UNL 1 7.723 -1.877 0.711 1.00 0.00 C HETATM 34 C23 UNL 1 7.913 -0.514 0.641 1.00 0.00 C HETATM 35 N1 UNL 1 6.992 0.241 0.031 1.00 0.00 N HETATM 36 C24 UNL 1 5.860 -0.238 -0.536 1.00 0.00 C HETATM 37 C25 UNL 1 4.979 0.780 -1.202 1.00 0.00 C HETATM 38 C26 UNL 1 4.532 1.834 -0.220 1.00 0.00 C HETATM 39 C27 UNL 1 3.644 2.859 -0.892 1.00 0.00 C HETATM 40 C28 UNL 1 4.532 4.098 -1.149 1.00 0.00 C HETATM 41 C29 UNL 1 2.484 3.239 -0.044 1.00 0.00 C HETATM 42 O12 UNL 1 2.797 3.957 0.980 1.00 0.00 O HETATM 43 O13 UNL 1 1.177 2.907 -0.260 1.00 0.00 O HETATM 44 C30 UNL 1 0.493 1.709 -0.135 1.00 0.00 C HETATM 45 C31 UNL 1 -0.917 1.948 0.355 1.00 0.00 C HETATM 46 O14 UNL 1 -0.733 2.285 1.745 1.00 0.00 O HETATM 47 C32 UNL 1 -1.045 3.523 2.243 1.00 0.00 C HETATM 48 O15 UNL 1 -1.508 4.379 1.469 1.00 0.00 O HETATM 49 C33 UNL 1 -0.816 3.774 3.668 1.00 0.00 C HETATM 50 C34 UNL 1 -1.141 5.019 4.148 1.00 0.00 C HETATM 51 C35 UNL 1 -0.928 5.286 5.482 1.00 0.00 C HETATM 52 C36 UNL 1 -0.406 4.379 6.376 1.00 0.00 C HETATM 53 C37 UNL 1 -0.092 3.130 5.847 1.00 0.00 C HETATM 54 C38 UNL 1 -0.294 2.838 4.520 1.00 0.00 C HETATM 55 C39 UNL 1 -1.898 0.857 0.281 1.00 0.00 C HETATM 56 O16 UNL 1 -3.110 1.502 -0.195 1.00 0.00 O HETATM 57 C40 UNL 1 -4.221 1.679 0.558 1.00 0.00 C HETATM 58 C41 UNL 1 -5.374 2.386 -0.115 1.00 0.00 C HETATM 59 O17 UNL 1 -4.282 1.286 1.724 1.00 0.00 O HETATM 60 C42 UNL 1 0.384 0.860 -1.356 1.00 0.00 C HETATM 61 C43 UNL 1 -0.379 1.562 -2.431 1.00 0.00 C HETATM 62 O18 UNL 1 1.609 0.536 -1.903 1.00 0.00 O HETATM 63 H1 UNL 1 -6.381 -1.441 -0.392 1.00 0.00 H HETATM 64 H2 UNL 1 -6.938 -0.015 -1.271 1.00 0.00 H HETATM 65 H3 UNL 1 -6.949 -1.682 -2.051 1.00 0.00 H HETATM 66 H4 UNL 1 -2.572 -1.469 -2.179 1.00 0.00 H HETATM 67 H5 UNL 1 -2.697 0.283 -2.295 1.00 0.00 H HETATM 68 H6 UNL 1 -1.154 -1.332 1.282 1.00 0.00 H HETATM 69 H7 UNL 1 -5.572 -2.192 1.730 1.00 0.00 H HETATM 70 H8 UNL 1 -5.012 -2.976 3.220 1.00 0.00 H HETATM 71 H9 UNL 1 -5.250 -1.223 3.252 1.00 0.00 H HETATM 72 H10 UNL 1 -1.190 -3.586 0.682 1.00 0.00 H HETATM 73 H11 UNL 1 -3.436 -6.192 -2.052 1.00 0.00 H HETATM 74 H12 UNL 1 -3.698 -4.599 -2.790 1.00 0.00 H HETATM 75 H13 UNL 1 -2.205 -5.575 -3.208 1.00 0.00 H HETATM 76 H14 UNL 1 0.855 -3.526 -0.809 1.00 0.00 H HETATM 77 H15 UNL 1 1.290 -1.337 -2.047 1.00 0.00 H HETATM 78 H16 UNL 1 -1.992 -2.930 -4.558 1.00 0.00 H HETATM 79 H17 UNL 1 -0.669 -3.527 -5.566 1.00 0.00 H HETATM 80 H18 UNL 1 -1.325 -1.820 -5.769 1.00 0.00 H HETATM 81 H19 UNL 1 1.958 -2.820 2.237 1.00 0.00 H HETATM 82 H20 UNL 1 0.272 -3.199 1.985 1.00 0.00 H HETATM 83 H21 UNL 1 0.790 -1.565 2.659 1.00 0.00 H HETATM 84 H22 UNL 1 2.736 -0.468 0.461 1.00 0.00 H HETATM 85 H23 UNL 1 3.179 -2.010 1.121 1.00 0.00 H HETATM 86 H24 UNL 1 6.467 -3.485 0.209 1.00 0.00 H HETATM 87 H25 UNL 1 8.469 -2.474 1.201 1.00 0.00 H HETATM 88 H26 UNL 1 8.801 -0.051 1.074 1.00 0.00 H HETATM 89 H27 UNL 1 5.625 1.335 -1.949 1.00 0.00 H HETATM 90 H28 UNL 1 4.192 0.270 -1.743 1.00 0.00 H HETATM 91 H29 UNL 1 4.090 1.446 0.707 1.00 0.00 H HETATM 92 H30 UNL 1 5.475 2.354 0.126 1.00 0.00 H HETATM 93 H31 UNL 1 3.327 2.576 -1.914 1.00 0.00 H HETATM 94 H32 UNL 1 4.677 4.647 -0.215 1.00 0.00 H HETATM 95 H33 UNL 1 3.916 4.775 -1.809 1.00 0.00 H HETATM 96 H34 UNL 1 5.433 3.771 -1.666 1.00 0.00 H HETATM 97 H35 UNL 1 0.946 1.044 0.668 1.00 0.00 H HETATM 98 H36 UNL 1 -1.330 2.893 -0.091 1.00 0.00 H HETATM 99 H37 UNL 1 -1.562 5.796 3.479 1.00 0.00 H HETATM 100 H38 UNL 1 -1.180 6.265 5.883 1.00 0.00 H HETATM 101 H39 UNL 1 -0.245 4.611 7.424 1.00 0.00 H HETATM 102 H40 UNL 1 0.328 2.397 6.549 1.00 0.00 H HETATM 103 H41 UNL 1 -0.033 1.854 4.146 1.00 0.00 H HETATM 104 H42 UNL 1 -2.186 0.568 1.337 1.00 0.00 H HETATM 105 H43 UNL 1 -5.067 3.443 -0.276 1.00 0.00 H HETATM 106 H44 UNL 1 -6.237 2.294 0.560 1.00 0.00 H HETATM 107 H45 UNL 1 -5.530 1.886 -1.082 1.00 0.00 H HETATM 108 H46 UNL 1 -1.234 2.169 -2.071 1.00 0.00 H HETATM 109 H47 UNL 1 -0.573 0.961 -3.320 1.00 0.00 H HETATM 110 H48 UNL 1 0.329 2.368 -2.804 1.00 0.00 H HETATM 111 H49 UNL 1 1.772 0.893 -2.803 1.00 0.00 H CONECT 1 2 63 64 65 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 66 67 CONECT 6 7 23 55 CONECT 7 8 12 68 CONECT 8 9 CONECT 9 10 11 11 CONECT 10 69 70 71 CONECT 12 13 17 72 CONECT 13 14 CONECT 14 15 16 16 CONECT 15 73 74 75 CONECT 17 18 25 76 CONECT 18 19 23 77 CONECT 19 20 CONECT 20 21 22 22 CONECT 21 78 79 80 CONECT 23 24 60 CONECT 24 25 CONECT 25 26 27 CONECT 26 81 82 83 CONECT 27 28 84 85 CONECT 28 29 CONECT 29 30 30 31 CONECT 31 32 32 36 CONECT 32 33 86 CONECT 33 34 34 87 CONECT 34 35 88 CONECT 35 36 36 CONECT 36 37 CONECT 37 38 89 90 CONECT 38 39 91 92 CONECT 39 40 41 93 CONECT 40 94 95 96 CONECT 41 42 42 43 CONECT 43 44 CONECT 44 45 60 97 CONECT 45 46 55 98 CONECT 46 47 CONECT 47 48 48 49 CONECT 49 50 50 54 CONECT 50 51 99 CONECT 51 52 52 100 CONECT 52 53 101 CONECT 53 54 54 102 CONECT 54 103 CONECT 55 56 104 CONECT 56 57 CONECT 57 58 59 59 CONECT 58 105 106 107 CONECT 60 61 62 CONECT 61 108 109 110 CONECT 62 111 END