COMPND HMDB0006083 HETATM 1 C1 UNL 1 6.892 -2.931 0.076 1.00 0.00 C HETATM 2 C2 UNL 1 7.343 -1.893 1.080 1.00 0.00 C HETATM 3 O1 UNL 1 6.242 -1.324 1.660 1.00 0.00 O HETATM 4 C3 UNL 1 6.164 0.088 1.438 1.00 0.00 C HETATM 5 O2 UNL 1 5.063 0.531 2.026 1.00 0.00 O HETATM 6 C4 UNL 1 4.004 1.114 1.502 1.00 0.00 C HETATM 7 C5 UNL 1 3.132 0.385 0.526 1.00 0.00 C HETATM 8 O3 UNL 1 1.979 1.196 0.220 1.00 0.00 O HETATM 9 C6 UNL 1 0.983 0.272 -0.280 1.00 0.00 C HETATM 10 O4 UNL 1 -0.232 0.690 -0.047 1.00 0.00 O HETATM 11 C7 UNL 1 -1.421 1.067 0.249 1.00 0.00 C HETATM 12 C8 UNL 1 -2.603 0.417 0.022 1.00 0.00 C HETATM 13 C9 UNL 1 -2.744 -0.885 -0.628 1.00 0.00 C HETATM 14 C10 UNL 1 -1.730 -1.768 -0.863 1.00 0.00 C HETATM 15 C11 UNL 1 -1.941 -2.957 -1.572 1.00 0.00 C HETATM 16 C12 UNL 1 -3.165 -3.314 -2.068 1.00 0.00 C HETATM 17 O5 UNL 1 -3.415 -4.422 -2.743 1.00 0.00 O HETATM 18 C13 UNL 1 -2.894 -5.551 -3.227 1.00 0.00 C HETATM 19 C14 UNL 1 -2.331 -6.600 -2.342 1.00 0.00 C HETATM 20 O6 UNL 1 -1.292 -6.185 -1.577 1.00 0.00 O HETATM 21 C15 UNL 1 -4.227 -2.396 -1.821 1.00 0.00 C HETATM 22 O7 UNL 1 -5.436 -2.788 -2.324 1.00 0.00 O HETATM 23 C16 UNL 1 -6.693 -2.222 -2.261 1.00 0.00 C HETATM 24 C17 UNL 1 -7.216 -2.177 -0.866 1.00 0.00 C HETATM 25 O8 UNL 1 -8.486 -1.601 -0.794 1.00 0.00 O HETATM 26 C18 UNL 1 -3.998 -1.241 -1.130 1.00 0.00 C HETATM 27 O9 UNL 1 -3.760 0.956 0.393 1.00 0.00 O HETATM 28 C19 UNL 1 -3.936 2.093 0.983 1.00 0.00 C HETATM 29 C20 UNL 1 -5.163 2.570 1.329 1.00 0.00 C HETATM 30 C21 UNL 1 -5.305 3.808 1.968 1.00 0.00 C HETATM 31 O10 UNL 1 -6.543 4.236 2.294 1.00 0.00 O HETATM 32 C22 UNL 1 -7.151 5.287 2.847 1.00 0.00 C HETATM 33 C23 UNL 1 -7.128 6.626 2.158 1.00 0.00 C HETATM 34 O11 UNL 1 -5.902 7.155 1.949 1.00 0.00 O HETATM 35 C24 UNL 1 -4.148 4.506 2.223 1.00 0.00 C HETATM 36 C25 UNL 1 -2.896 4.041 1.879 1.00 0.00 C HETATM 37 O12 UNL 1 -1.728 4.776 2.150 1.00 0.00 O HETATM 38 C26 UNL 1 -2.776 2.819 1.250 1.00 0.00 C HETATM 39 C27 UNL 1 -1.554 2.340 0.903 1.00 0.00 C HETATM 40 O13 UNL 1 -0.531 3.020 1.158 1.00 0.00 O HETATM 41 C28 UNL 1 1.460 -0.110 -1.631 1.00 0.00 C HETATM 42 O14 UNL 1 1.596 -1.511 -1.691 1.00 0.00 O HETATM 43 C29 UNL 1 2.831 0.431 -1.932 1.00 0.00 C HETATM 44 O15 UNL 1 2.833 1.800 -2.156 1.00 0.00 O HETATM 45 C30 UNL 1 3.835 0.160 -0.803 1.00 0.00 C HETATM 46 O16 UNL 1 4.368 -1.110 -0.932 1.00 0.00 O HETATM 47 C31 UNL 1 7.450 0.605 2.106 1.00 0.00 C HETATM 48 O17 UNL 1 7.332 1.958 2.402 1.00 0.00 O HETATM 49 C32 UNL 1 8.582 0.306 1.155 1.00 0.00 C HETATM 50 O18 UNL 1 8.715 1.354 0.222 1.00 0.00 O HETATM 51 C33 UNL 1 8.259 -0.927 0.364 1.00 0.00 C HETATM 52 O19 UNL 1 9.474 -1.629 0.185 1.00 0.00 O HETATM 53 H1 UNL 1 7.495 -3.871 0.147 1.00 0.00 H HETATM 54 H2 UNL 1 6.973 -2.480 -0.936 1.00 0.00 H HETATM 55 H3 UNL 1 5.813 -3.135 0.234 1.00 0.00 H HETATM 56 H4 UNL 1 7.968 -2.469 1.831 1.00 0.00 H HETATM 57 H5 UNL 1 6.333 0.194 0.375 1.00 0.00 H HETATM 58 H6 UNL 1 4.209 2.138 1.048 1.00 0.00 H HETATM 59 H7 UNL 1 3.295 1.400 2.358 1.00 0.00 H HETATM 60 H8 UNL 1 2.786 -0.596 0.884 1.00 0.00 H HETATM 61 H9 UNL 1 1.204 -0.616 0.420 1.00 0.00 H HETATM 62 H10 UNL 1 -0.754 -1.601 -0.479 1.00 0.00 H HETATM 63 H11 UNL 1 -1.071 -3.604 -1.739 1.00 0.00 H HETATM 64 H12 UNL 1 -3.579 -6.059 -4.000 1.00 0.00 H HETATM 65 H13 UNL 1 -2.020 -5.260 -3.921 1.00 0.00 H HETATM 66 H14 UNL 1 -3.174 -7.034 -1.741 1.00 0.00 H HETATM 67 H15 UNL 1 -2.003 -7.446 -3.028 1.00 0.00 H HETATM 68 H16 UNL 1 -1.128 -6.837 -0.851 1.00 0.00 H HETATM 69 H17 UNL 1 -6.744 -1.192 -2.688 1.00 0.00 H HETATM 70 H18 UNL 1 -7.372 -2.872 -2.879 1.00 0.00 H HETATM 71 H19 UNL 1 -7.405 -3.271 -0.589 1.00 0.00 H HETATM 72 H20 UNL 1 -6.567 -1.749 -0.125 1.00 0.00 H HETATM 73 H21 UNL 1 -8.417 -0.820 -0.193 1.00 0.00 H HETATM 74 H22 UNL 1 -4.850 -0.572 -0.998 1.00 0.00 H HETATM 75 H23 UNL 1 -6.039 1.979 1.104 1.00 0.00 H HETATM 76 H24 UNL 1 -8.278 5.071 2.966 1.00 0.00 H HETATM 77 H25 UNL 1 -6.843 5.507 3.921 1.00 0.00 H HETATM 78 H26 UNL 1 -7.668 7.339 2.863 1.00 0.00 H HETATM 79 H27 UNL 1 -7.759 6.610 1.229 1.00 0.00 H HETATM 80 H28 UNL 1 -5.663 7.312 1.000 1.00 0.00 H HETATM 81 H29 UNL 1 -4.185 5.475 2.753 1.00 0.00 H HETATM 82 H30 UNL 1 -1.791 5.674 2.610 1.00 0.00 H HETATM 83 H31 UNL 1 0.807 0.254 -2.455 1.00 0.00 H HETATM 84 H32 UNL 1 1.244 -1.868 -2.539 1.00 0.00 H HETATM 85 H33 UNL 1 3.281 -0.056 -2.823 1.00 0.00 H HETATM 86 H34 UNL 1 1.915 2.165 -2.007 1.00 0.00 H HETATM 87 H35 UNL 1 4.626 0.900 -0.956 1.00 0.00 H HETATM 88 H36 UNL 1 5.099 -1.087 -1.602 1.00 0.00 H HETATM 89 H37 UNL 1 7.611 -0.002 3.021 1.00 0.00 H HETATM 90 H38 UNL 1 6.506 2.058 2.950 1.00 0.00 H HETATM 91 H39 UNL 1 9.559 0.223 1.675 1.00 0.00 H HETATM 92 H40 UNL 1 8.547 1.070 -0.697 1.00 0.00 H HETATM 93 H41 UNL 1 7.845 -0.733 -0.629 1.00 0.00 H HETATM 94 H42 UNL 1 10.002 -1.203 -0.545 1.00 0.00 H CONECT 1 2 53 54 55 CONECT 2 3 51 56 CONECT 3 4 CONECT 4 5 47 57 CONECT 5 6 CONECT 6 7 58 59 CONECT 7 8 45 60 CONECT 8 9 CONECT 9 10 41 61 CONECT 10 11 CONECT 11 12 12 39 CONECT 12 13 27 CONECT 13 14 14 26 CONECT 14 15 62 CONECT 15 16 16 63 CONECT 16 17 21 CONECT 17 18 CONECT 18 19 64 65 CONECT 19 20 66 67 CONECT 20 68 CONECT 21 22 26 26 CONECT 22 23 CONECT 23 24 69 70 CONECT 24 25 71 72 CONECT 25 73 CONECT 26 74 CONECT 27 28 CONECT 28 29 29 38 CONECT 29 30 75 CONECT 30 31 35 35 CONECT 31 32 CONECT 32 33 76 77 CONECT 33 34 78 79 CONECT 34 80 CONECT 35 36 81 CONECT 36 37 38 38 CONECT 37 82 CONECT 38 39 CONECT 39 40 40 CONECT 41 42 43 83 CONECT 42 84 CONECT 43 44 45 85 CONECT 44 86 CONECT 45 46 87 CONECT 46 88 CONECT 47 48 49 89 CONECT 48 90 CONECT 49 50 51 91 CONECT 50 92 CONECT 51 52 93 CONECT 52 94 END