COMPND HMDB0034227 HETATM 1 C1 UNL 1 -9.844 -2.230 1.516 1.00 0.00 C HETATM 2 C2 UNL 1 -8.587 -1.536 1.178 1.00 0.00 C HETATM 3 O1 UNL 1 -8.606 -0.267 1.237 1.00 0.00 O HETATM 4 O2 UNL 1 -7.415 -2.221 0.806 1.00 0.00 O HETATM 5 C3 UNL 1 -6.314 -1.396 0.520 1.00 0.00 C HETATM 6 C4 UNL 1 -5.411 -1.010 1.477 1.00 0.00 C HETATM 7 C5 UNL 1 -5.593 -1.476 2.872 1.00 0.00 C HETATM 8 C6 UNL 1 -4.350 -0.200 1.141 1.00 0.00 C HETATM 9 C7 UNL 1 -3.373 0.215 2.188 1.00 0.00 C HETATM 10 C8 UNL 1 -4.156 0.246 -0.144 1.00 0.00 C HETATM 11 C9 UNL 1 -5.058 -0.135 -1.118 1.00 0.00 C HETATM 12 C10 UNL 1 -6.111 -0.938 -0.787 1.00 0.00 C HETATM 13 C11 UNL 1 -7.066 -1.336 -1.840 1.00 0.00 C HETATM 14 C12 UNL 1 -4.787 0.388 -2.480 1.00 0.00 C HETATM 15 C13 UNL 1 -4.486 1.870 -2.290 1.00 0.00 C HETATM 16 C14 UNL 1 -3.167 2.060 -1.519 1.00 0.00 C HETATM 17 C15 UNL 1 -3.293 3.401 -0.825 1.00 0.00 C HETATM 18 C16 UNL 1 -2.090 2.034 -2.541 1.00 0.00 C HETATM 19 C17 UNL 1 -0.686 2.221 -2.049 1.00 0.00 C HETATM 20 C18 UNL 1 -0.308 1.158 -1.096 1.00 0.00 C HETATM 21 C19 UNL 1 1.140 1.292 -0.557 1.00 0.00 C HETATM 22 C20 UNL 1 1.248 0.111 0.376 1.00 0.00 C HETATM 23 C21 UNL 1 2.117 1.241 -1.663 1.00 0.00 C HETATM 24 C22 UNL 1 3.545 1.401 -1.386 1.00 0.00 C HETATM 25 C23 UNL 1 4.397 0.541 -0.592 1.00 0.00 C HETATM 26 C24 UNL 1 4.692 -0.853 -0.934 1.00 0.00 C HETATM 27 C25 UNL 1 3.585 -1.847 -1.027 1.00 0.00 C HETATM 28 C26 UNL 1 5.687 -1.466 0.073 1.00 0.00 C HETATM 29 C27 UNL 1 6.992 -0.762 0.129 1.00 0.00 C HETATM 30 C28 UNL 1 7.842 -1.524 1.161 1.00 0.00 C HETATM 31 C29 UNL 1 9.205 -0.868 1.289 1.00 0.00 C HETATM 32 C30 UNL 1 8.963 0.556 1.743 1.00 0.00 C HETATM 33 C31 UNL 1 10.015 -1.638 2.308 1.00 0.00 C HETATM 34 O3 UNL 1 -3.098 1.068 -0.536 1.00 0.00 O HETATM 35 H1 UNL 1 -10.567 -2.014 0.678 1.00 0.00 H HETATM 36 H2 UNL 1 -10.274 -1.718 2.409 1.00 0.00 H HETATM 37 H3 UNL 1 -9.701 -3.306 1.665 1.00 0.00 H HETATM 38 H4 UNL 1 -6.656 -1.280 3.198 1.00 0.00 H HETATM 39 H5 UNL 1 -5.466 -2.587 2.944 1.00 0.00 H HETATM 40 H6 UNL 1 -4.963 -0.925 3.588 1.00 0.00 H HETATM 41 H7 UNL 1 -3.834 1.050 2.772 1.00 0.00 H HETATM 42 H8 UNL 1 -2.445 0.589 1.720 1.00 0.00 H HETATM 43 H9 UNL 1 -3.086 -0.632 2.847 1.00 0.00 H HETATM 44 H10 UNL 1 -7.372 -0.527 -2.507 1.00 0.00 H HETATM 45 H11 UNL 1 -6.639 -2.195 -2.416 1.00 0.00 H HETATM 46 H12 UNL 1 -8.020 -1.712 -1.367 1.00 0.00 H HETATM 47 H13 UNL 1 -5.630 0.306 -3.165 1.00 0.00 H HETATM 48 H14 UNL 1 -3.873 -0.101 -2.889 1.00 0.00 H HETATM 49 H15 UNL 1 -5.277 2.252 -1.593 1.00 0.00 H HETATM 50 H16 UNL 1 -4.479 2.402 -3.245 1.00 0.00 H HETATM 51 H17 UNL 1 -2.687 3.423 0.122 1.00 0.00 H HETATM 52 H18 UNL 1 -4.350 3.492 -0.490 1.00 0.00 H HETATM 53 H19 UNL 1 -3.072 4.250 -1.491 1.00 0.00 H HETATM 54 H20 UNL 1 -2.201 1.051 -3.091 1.00 0.00 H HETATM 55 H21 UNL 1 -2.286 2.789 -3.362 1.00 0.00 H HETATM 56 H22 UNL 1 -0.543 3.217 -1.571 1.00 0.00 H HETATM 57 H23 UNL 1 -0.013 2.272 -2.957 1.00 0.00 H HETATM 58 H24 UNL 1 -0.915 1.318 -0.155 1.00 0.00 H HETATM 59 H25 UNL 1 -0.470 0.145 -1.453 1.00 0.00 H HETATM 60 H26 UNL 1 1.190 2.253 -0.036 1.00 0.00 H HETATM 61 H27 UNL 1 0.386 0.139 1.123 1.00 0.00 H HETATM 62 H28 UNL 1 1.068 -0.849 -0.178 1.00 0.00 H HETATM 63 H29 UNL 1 2.176 0.014 0.928 1.00 0.00 H HETATM 64 H30 UNL 1 1.953 0.321 -2.309 1.00 0.00 H HETATM 65 H31 UNL 1 1.858 2.059 -2.443 1.00 0.00 H HETATM 66 H32 UNL 1 4.058 1.672 -2.395 1.00 0.00 H HETATM 67 H33 UNL 1 3.640 2.458 -0.877 1.00 0.00 H HETATM 68 H34 UNL 1 4.229 0.722 0.507 1.00 0.00 H HETATM 69 H35 UNL 1 5.469 1.057 -0.669 1.00 0.00 H HETATM 70 H36 UNL 1 5.188 -0.852 -1.953 1.00 0.00 H HETATM 71 H37 UNL 1 3.173 -1.959 0.021 1.00 0.00 H HETATM 72 H38 UNL 1 2.816 -1.685 -1.766 1.00 0.00 H HETATM 73 H39 UNL 1 4.081 -2.863 -1.180 1.00 0.00 H HETATM 74 H40 UNL 1 5.876 -2.498 -0.303 1.00 0.00 H HETATM 75 H41 UNL 1 5.153 -1.533 1.019 1.00 0.00 H HETATM 76 H42 UNL 1 7.469 -0.805 -0.869 1.00 0.00 H HETATM 77 H43 UNL 1 6.931 0.308 0.426 1.00 0.00 H HETATM 78 H44 UNL 1 7.304 -1.473 2.127 1.00 0.00 H HETATM 79 H45 UNL 1 7.984 -2.564 0.863 1.00 0.00 H HETATM 80 H46 UNL 1 9.754 -0.868 0.336 1.00 0.00 H HETATM 81 H47 UNL 1 8.157 0.594 2.525 1.00 0.00 H HETATM 82 H48 UNL 1 9.888 0.892 2.269 1.00 0.00 H HETATM 83 H49 UNL 1 8.735 1.200 0.895 1.00 0.00 H HETATM 84 H50 UNL 1 9.352 -2.005 3.133 1.00 0.00 H HETATM 85 H51 UNL 1 10.580 -2.473 1.851 1.00 0.00 H HETATM 86 H52 UNL 1 10.722 -0.918 2.776 1.00 0.00 H CONECT 1 2 35 36 37 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 6 12 CONECT 6 7 8 CONECT 7 38 39 40 CONECT 8 9 10 10 CONECT 9 41 42 43 CONECT 10 11 34 CONECT 11 12 12 14 CONECT 12 13 CONECT 13 44 45 46 CONECT 14 15 47 48 CONECT 15 16 49 50 CONECT 16 17 18 34 CONECT 17 51 52 53 CONECT 18 19 54 55 CONECT 19 20 56 57 CONECT 20 21 58 59 CONECT 21 22 23 60 CONECT 22 61 62 63 CONECT 23 24 64 65 CONECT 24 25 66 67 CONECT 25 26 68 69 CONECT 26 27 28 70 CONECT 27 71 72 73 CONECT 28 29 74 75 CONECT 29 30 76 77 CONECT 30 31 78 79 CONECT 31 32 33 80 CONECT 32 81 82 83 CONECT 33 84 85 86 END