COMPND HMDB0304842 HETATM 1 C1 UNL 1 -6.377 -3.363 0.775 1.00 0.00 C HETATM 2 C2 UNL 1 -5.135 -3.624 0.007 1.00 0.00 C HETATM 3 C3 UNL 1 -4.960 -2.850 -1.265 1.00 0.00 C HETATM 4 C4 UNL 1 -4.938 -1.397 -0.939 1.00 0.00 C HETATM 5 C5 UNL 1 -4.746 -0.475 -2.123 1.00 0.00 C HETATM 6 C6 UNL 1 -5.740 -0.568 -3.206 1.00 0.00 C HETATM 7 C7 UNL 1 -7.166 -0.330 -3.056 1.00 0.00 C HETATM 8 C8 UNL 1 -7.883 -1.299 -2.180 1.00 0.00 C HETATM 9 C9 UNL 1 -9.375 -0.993 -2.099 1.00 0.00 C HETATM 10 C10 UNL 1 -4.855 0.917 -1.511 1.00 0.00 C HETATM 11 N1 UNL 1 -4.140 1.026 -0.261 1.00 0.00 N HETATM 12 C11 UNL 1 -4.841 0.902 0.983 1.00 0.00 C HETATM 13 C12 UNL 1 -6.072 1.416 1.198 1.00 0.00 C HETATM 14 C13 UNL 1 -6.733 1.227 2.415 1.00 0.00 C HETATM 15 C14 UNL 1 -6.127 0.506 3.423 1.00 0.00 C HETATM 16 C15 UNL 1 -4.871 -0.020 3.209 1.00 0.00 C HETATM 17 C16 UNL 1 -4.234 0.179 1.993 1.00 0.00 C HETATM 18 C17 UNL 1 -2.738 1.249 -0.185 1.00 0.00 C HETATM 19 C18 UNL 1 -2.354 1.833 1.019 1.00 0.00 C HETATM 20 C19 UNL 1 -0.991 2.017 1.230 1.00 0.00 C HETATM 21 S1 UNL 1 -0.446 2.751 2.760 1.00 0.00 S HETATM 22 C20 UNL 1 -0.162 1.383 3.947 1.00 0.00 C HETATM 23 C21 UNL 1 -0.059 1.639 0.288 1.00 0.00 C HETATM 24 O1 UNL 1 1.276 1.810 0.495 1.00 0.00 O HETATM 25 C22 UNL 1 2.348 1.490 -0.312 1.00 0.00 C HETATM 26 C23 UNL 1 3.658 1.774 0.358 1.00 0.00 C HETATM 27 O2 UNL 1 3.642 2.367 1.444 1.00 0.00 O HETATM 28 N2 UNL 1 4.858 1.364 -0.238 1.00 0.00 N HETATM 29 C24 UNL 1 6.138 1.615 0.453 1.00 0.00 C HETATM 30 C25 UNL 1 6.494 0.351 1.157 1.00 0.00 C HETATM 31 O3 UNL 1 5.529 -0.414 1.501 1.00 0.00 O HETATM 32 N3 UNL 1 7.801 -0.077 1.475 1.00 0.00 N HETATM 33 C26 UNL 1 8.009 -1.353 2.180 1.00 0.00 C HETATM 34 C27 UNL 1 8.478 -2.350 1.158 1.00 0.00 C HETATM 35 C28 UNL 1 8.708 -3.724 1.698 1.00 0.00 C HETATM 36 C29 UNL 1 8.968 -1.125 3.271 1.00 0.00 C HETATM 37 O4 UNL 1 9.413 0.017 3.494 1.00 0.00 O HETATM 38 O5 UNL 1 9.376 -2.192 4.049 1.00 0.00 O HETATM 39 C30 UNL 1 7.171 2.128 -0.427 1.00 0.00 C HETATM 40 C31 UNL 1 7.912 3.240 -0.020 1.00 0.00 C HETATM 41 C32 UNL 1 8.897 3.789 -0.782 1.00 0.00 C HETATM 42 C33 UNL 1 9.178 3.235 -1.996 1.00 0.00 C HETATM 43 O6 UNL 1 10.173 3.774 -2.789 1.00 0.00 O HETATM 44 C34 UNL 1 8.450 2.124 -2.422 1.00 0.00 C HETATM 45 C35 UNL 1 7.442 1.564 -1.639 1.00 0.00 C HETATM 46 C36 UNL 1 -0.489 1.069 -0.893 1.00 0.00 C HETATM 47 C37 UNL 1 -1.831 0.862 -1.157 1.00 0.00 C HETATM 48 S2 UNL 1 -2.181 0.178 -2.731 1.00 0.00 S HETATM 49 O7 UNL 1 -0.971 -0.611 -3.224 1.00 0.00 O HETATM 50 O8 UNL 1 -2.325 1.327 -3.693 1.00 0.00 O HETATM 51 N4 UNL 1 -3.482 -0.842 -2.648 1.00 0.00 N HETATM 52 H1 UNL 1 -7.243 -3.996 0.428 1.00 0.00 H HETATM 53 H2 UNL 1 -6.203 -3.760 1.827 1.00 0.00 H HETATM 54 H3 UNL 1 -6.696 -2.337 0.900 1.00 0.00 H HETATM 55 H4 UNL 1 -5.073 -4.736 -0.176 1.00 0.00 H HETATM 56 H5 UNL 1 -4.248 -3.374 0.646 1.00 0.00 H HETATM 57 H6 UNL 1 -5.654 -3.144 -2.068 1.00 0.00 H HETATM 58 H7 UNL 1 -3.933 -3.134 -1.647 1.00 0.00 H HETATM 59 H8 UNL 1 -5.630 -1.082 -0.185 1.00 0.00 H HETATM 60 H9 UNL 1 -3.906 -1.296 -0.368 1.00 0.00 H HETATM 61 H10 UNL 1 -5.548 -1.594 -3.702 1.00 0.00 H HETATM 62 H11 UNL 1 -5.391 0.118 -4.056 1.00 0.00 H HETATM 63 H12 UNL 1 -7.682 -0.440 -4.080 1.00 0.00 H HETATM 64 H13 UNL 1 -7.433 0.738 -2.812 1.00 0.00 H HETATM 65 H14 UNL 1 -7.835 -2.338 -2.639 1.00 0.00 H HETATM 66 H15 UNL 1 -7.466 -1.429 -1.180 1.00 0.00 H HETATM 67 H16 UNL 1 -9.632 -0.920 -1.027 1.00 0.00 H HETATM 68 H17 UNL 1 -9.988 -1.830 -2.504 1.00 0.00 H HETATM 69 H18 UNL 1 -9.598 -0.046 -2.585 1.00 0.00 H HETATM 70 H19 UNL 1 -4.537 1.636 -2.285 1.00 0.00 H HETATM 71 H20 UNL 1 -5.926 1.082 -1.310 1.00 0.00 H HETATM 72 H21 UNL 1 -6.542 1.981 0.405 1.00 0.00 H HETATM 73 H22 UNL 1 -7.730 1.651 2.568 1.00 0.00 H HETATM 74 H23 UNL 1 -6.593 0.327 4.386 1.00 0.00 H HETATM 75 H24 UNL 1 -4.404 -0.592 4.028 1.00 0.00 H HETATM 76 H25 UNL 1 -3.245 -0.262 1.882 1.00 0.00 H HETATM 77 H26 UNL 1 -3.101 2.128 1.705 1.00 0.00 H HETATM 78 H27 UNL 1 0.513 0.676 3.468 1.00 0.00 H HETATM 79 H28 UNL 1 -1.107 0.820 4.143 1.00 0.00 H HETATM 80 H29 UNL 1 0.170 1.807 4.896 1.00 0.00 H HETATM 81 H30 UNL 1 2.281 0.480 -0.729 1.00 0.00 H HETATM 82 H31 UNL 1 2.302 2.177 -1.209 1.00 0.00 H HETATM 83 H32 UNL 1 4.865 0.896 -1.152 1.00 0.00 H HETATM 84 H33 UNL 1 5.918 2.346 1.283 1.00 0.00 H HETATM 85 H34 UNL 1 8.666 0.447 1.238 1.00 0.00 H HETATM 86 H35 UNL 1 7.011 -1.713 2.527 1.00 0.00 H HETATM 87 H36 UNL 1 9.437 -1.971 0.707 1.00 0.00 H HETATM 88 H37 UNL 1 7.740 -2.382 0.333 1.00 0.00 H HETATM 89 H38 UNL 1 8.118 -4.475 1.086 1.00 0.00 H HETATM 90 H39 UNL 1 9.758 -4.022 1.596 1.00 0.00 H HETATM 91 H40 UNL 1 8.402 -3.848 2.758 1.00 0.00 H HETATM 92 H41 UNL 1 10.182 -2.757 3.905 1.00 0.00 H HETATM 93 H42 UNL 1 7.678 3.666 0.938 1.00 0.00 H HETATM 94 H43 UNL 1 9.446 4.664 -0.411 1.00 0.00 H HETATM 95 H44 UNL 1 9.946 4.506 -3.465 1.00 0.00 H HETATM 96 H45 UNL 1 8.706 1.720 -3.385 1.00 0.00 H HETATM 97 H46 UNL 1 6.902 0.687 -2.023 1.00 0.00 H HETATM 98 H47 UNL 1 0.214 0.763 -1.655 1.00 0.00 H HETATM 99 H48 UNL 1 -3.605 -1.355 -3.542 1.00 0.00 H CONECT 1 2 52 53 54 CONECT 2 3 55 56 CONECT 3 4 57 58 CONECT 4 5 59 60 CONECT 5 6 10 51 CONECT 6 7 61 62 CONECT 7 8 63 64 CONECT 8 9 65 66 CONECT 9 67 68 69 CONECT 10 11 70 71 CONECT 11 12 18 CONECT 12 13 13 17 CONECT 13 14 72 CONECT 14 15 15 73 CONECT 15 16 74 CONECT 16 17 17 75 CONECT 17 76 CONECT 18 19 19 47 CONECT 19 20 77 CONECT 20 21 23 23 CONECT 21 22 CONECT 22 78 79 80 CONECT 23 24 46 CONECT 24 25 CONECT 25 26 81 82 CONECT 26 27 27 28 CONECT 28 29 83 CONECT 29 30 39 84 CONECT 30 31 31 32 CONECT 32 33 85 CONECT 33 34 36 86 CONECT 34 35 87 88 CONECT 35 89 90 91 CONECT 36 37 37 38 CONECT 38 92 CONECT 39 40 40 45 CONECT 40 41 93 CONECT 41 42 42 94 CONECT 42 43 44 CONECT 43 95 CONECT 44 45 45 96 CONECT 45 97 CONECT 46 47 47 98 CONECT 47 48 CONECT 48 49 49 50 50 CONECT 48 51 CONECT 51 99 END