COMPND HMDB0035453 HETATM 1 C1 UNL 1 8.107 -6.371 -0.474 1.00 0.00 C HETATM 2 O1 UNL 1 9.047 -6.019 0.524 1.00 0.00 O HETATM 3 C2 UNL 1 8.716 -5.174 1.579 1.00 0.00 C HETATM 4 C3 UNL 1 7.427 -4.640 1.669 1.00 0.00 C HETATM 5 C4 UNL 1 7.037 -3.802 2.687 1.00 0.00 C HETATM 6 C5 UNL 1 5.712 -3.200 2.761 1.00 0.00 C HETATM 7 C6 UNL 1 4.771 -3.302 1.862 1.00 0.00 C HETATM 8 C7 UNL 1 3.470 -2.710 1.933 1.00 0.00 C HETATM 9 O2 UNL 1 2.671 -2.890 0.944 1.00 0.00 O HETATM 10 O3 UNL 1 2.959 -1.942 2.972 1.00 0.00 O HETATM 11 C8 UNL 1 1.642 -1.392 2.869 1.00 0.00 C HETATM 12 C9 UNL 1 1.677 -0.361 1.754 1.00 0.00 C HETATM 13 O4 UNL 1 0.465 0.210 1.513 1.00 0.00 O HETATM 14 C10 UNL 1 0.500 1.573 1.129 1.00 0.00 C HETATM 15 O5 UNL 1 -0.643 1.871 0.543 1.00 0.00 O HETATM 16 C11 UNL 1 -1.765 2.166 -0.031 1.00 0.00 C HETATM 17 C12 UNL 1 -2.371 1.094 -0.792 1.00 0.00 C HETATM 18 C13 UNL 1 -3.529 1.330 -1.441 1.00 0.00 C HETATM 19 C14 UNL 1 -4.124 0.315 -2.170 1.00 0.00 C HETATM 20 O6 UNL 1 -3.551 -0.934 -2.221 1.00 0.00 O HETATM 21 C15 UNL 1 -4.132 -1.991 -2.996 1.00 0.00 C HETATM 22 O7 UNL 1 -5.321 -2.293 -2.361 1.00 0.00 O HETATM 23 C16 UNL 1 -5.265 -3.088 -1.247 1.00 0.00 C HETATM 24 C17 UNL 1 -6.668 -3.484 -0.812 1.00 0.00 C HETATM 25 O8 UNL 1 -6.590 -4.290 0.341 1.00 0.00 O HETATM 26 C18 UNL 1 -7.754 -4.816 0.906 1.00 0.00 C HETATM 27 O9 UNL 1 -8.851 -4.548 0.358 1.00 0.00 O HETATM 28 C19 UNL 1 -7.697 -5.660 2.111 1.00 0.00 C HETATM 29 C20 UNL 1 -9.079 -6.149 2.481 1.00 0.00 C HETATM 30 O10 UNL 1 -9.178 -6.852 3.522 1.00 0.00 O HETATM 31 O11 UNL 1 -10.194 -5.858 1.746 1.00 0.00 O HETATM 32 C21 UNL 1 -4.440 -4.321 -1.420 1.00 0.00 C HETATM 33 O12 UNL 1 -4.982 -5.200 -2.349 1.00 0.00 O HETATM 34 C22 UNL 1 -3.037 -3.899 -1.836 1.00 0.00 C HETATM 35 O13 UNL 1 -2.463 -3.172 -0.812 1.00 0.00 O HETATM 36 C23 UNL 1 -3.159 -3.101 -3.105 1.00 0.00 C HETATM 37 O14 UNL 1 -3.693 -3.998 -4.074 1.00 0.00 O HETATM 38 C24 UNL 1 -5.298 0.586 -2.827 1.00 0.00 C HETATM 39 C25 UNL 1 -5.883 1.836 -2.767 1.00 0.00 C HETATM 40 O15 UNL 1 -7.063 2.088 -3.438 1.00 0.00 O HETATM 41 C26 UNL 1 -5.301 2.844 -2.040 1.00 0.00 C HETATM 42 C27 UNL 1 -4.117 2.593 -1.371 1.00 0.00 C HETATM 43 O16 UNL 1 -3.534 3.510 -0.674 1.00 0.00 O1+ HETATM 44 C28 UNL 1 -2.396 3.376 0.003 1.00 0.00 C HETATM 45 C29 UNL 1 -1.942 4.562 0.717 1.00 0.00 C HETATM 46 C30 UNL 1 -2.375 5.825 0.270 1.00 0.00 C HETATM 47 C31 UNL 1 -2.048 6.976 0.926 1.00 0.00 C HETATM 48 C32 UNL 1 -1.276 6.926 2.057 1.00 0.00 C HETATM 49 O17 UNL 1 -0.915 8.099 2.762 1.00 0.00 O HETATM 50 C33 UNL 1 -0.829 5.718 2.534 1.00 0.00 C HETATM 51 C34 UNL 1 -1.182 4.541 1.837 1.00 0.00 C HETATM 52 C35 UNL 1 1.716 1.755 0.224 1.00 0.00 C HETATM 53 O18 UNL 1 1.811 2.941 -0.412 1.00 0.00 O HETATM 54 C36 UNL 1 2.029 3.029 -1.746 1.00 0.00 C HETATM 55 O19 UNL 1 3.244 3.802 -1.840 1.00 0.00 O HETATM 56 C37 UNL 1 3.075 4.994 -1.164 1.00 0.00 C HETATM 57 C38 UNL 1 4.386 5.675 -0.948 1.00 0.00 C HETATM 58 O20 UNL 1 4.273 6.879 -0.252 1.00 0.00 O HETATM 59 C39 UNL 1 2.058 5.887 -1.840 1.00 0.00 C HETATM 60 O21 UNL 1 2.451 6.350 -3.076 1.00 0.00 O HETATM 61 C40 UNL 1 0.731 5.189 -1.964 1.00 0.00 C HETATM 62 O22 UNL 1 0.010 5.872 -2.985 1.00 0.00 O HETATM 63 C41 UNL 1 0.925 3.788 -2.436 1.00 0.00 C HETATM 64 O23 UNL 1 1.188 3.882 -3.826 1.00 0.00 O HETATM 65 C42 UNL 1 2.985 1.534 1.088 1.00 0.00 C HETATM 66 O24 UNL 1 3.657 2.706 1.342 1.00 0.00 O HETATM 67 C43 UNL 1 2.663 0.711 2.303 1.00 0.00 C HETATM 68 O25 UNL 1 3.844 0.086 2.722 1.00 0.00 O HETATM 69 C44 UNL 1 8.010 -3.501 3.650 1.00 0.00 C HETATM 70 C45 UNL 1 9.277 -4.035 3.548 1.00 0.00 C HETATM 71 C46 UNL 1 9.667 -4.880 2.520 1.00 0.00 C HETATM 72 O26 UNL 1 10.964 -5.392 2.462 1.00 0.00 O HETATM 73 H1 UNL 1 8.652 -6.887 -1.296 1.00 0.00 H HETATM 74 H2 UNL 1 7.601 -5.490 -0.929 1.00 0.00 H HETATM 75 H3 UNL 1 7.309 -7.045 -0.100 1.00 0.00 H HETATM 76 H4 UNL 1 6.720 -4.926 0.903 1.00 0.00 H HETATM 77 H5 UNL 1 5.492 -2.619 3.643 1.00 0.00 H HETATM 78 H6 UNL 1 5.023 -3.897 0.977 1.00 0.00 H HETATM 79 H7 UNL 1 0.868 -2.117 2.648 1.00 0.00 H HETATM 80 H8 UNL 1 1.452 -0.847 3.815 1.00 0.00 H HETATM 81 H9 UNL 1 2.109 -0.701 0.823 1.00 0.00 H HETATM 82 H10 UNL 1 0.721 2.096 2.103 1.00 0.00 H HETATM 83 H11 UNL 1 -1.883 0.135 -0.817 1.00 0.00 H HETATM 84 H12 UNL 1 -4.457 -1.541 -3.972 1.00 0.00 H HETATM 85 H13 UNL 1 -4.844 -2.497 -0.422 1.00 0.00 H HETATM 86 H14 UNL 1 -7.201 -2.543 -0.462 1.00 0.00 H HETATM 87 H15 UNL 1 -7.284 -3.879 -1.625 1.00 0.00 H HETATM 88 H16 UNL 1 -7.118 -6.609 1.950 1.00 0.00 H HETATM 89 H17 UNL 1 -7.233 -5.169 2.984 1.00 0.00 H HETATM 90 H18 UNL 1 -10.782 -6.603 1.334 1.00 0.00 H HETATM 91 H19 UNL 1 -4.406 -4.861 -0.431 1.00 0.00 H HETATM 92 H20 UNL 1 -4.331 -5.911 -2.582 1.00 0.00 H HETATM 93 H21 UNL 1 -2.457 -4.837 -2.013 1.00 0.00 H HETATM 94 H22 UNL 1 -3.010 -3.234 0.037 1.00 0.00 H HETATM 95 H23 UNL 1 -2.148 -2.805 -3.400 1.00 0.00 H HETATM 96 H24 UNL 1 -3.038 -4.227 -4.748 1.00 0.00 H HETATM 97 H25 UNL 1 -5.762 -0.221 -3.400 1.00 0.00 H HETATM 98 H26 UNL 1 -7.983 1.957 -3.056 1.00 0.00 H HETATM 99 H27 UNL 1 -5.725 3.840 -1.966 1.00 0.00 H HETATM 100 H28 UNL 1 -2.985 5.837 -0.622 1.00 0.00 H HETATM 101 H29 UNL 1 -2.377 7.952 0.581 1.00 0.00 H HETATM 102 H30 UNL 1 -1.610 8.328 3.492 1.00 0.00 H HETATM 103 H31 UNL 1 -0.221 5.672 3.430 1.00 0.00 H HETATM 104 H32 UNL 1 -0.845 3.620 2.286 1.00 0.00 H HETATM 105 H33 UNL 1 1.734 0.925 -0.481 1.00 0.00 H HETATM 106 H34 UNL 1 2.140 2.082 -2.281 1.00 0.00 H HETATM 107 H35 UNL 1 2.640 4.743 -0.177 1.00 0.00 H HETATM 108 H36 UNL 1 4.863 5.959 -1.935 1.00 0.00 H HETATM 109 H37 UNL 1 5.133 5.056 -0.424 1.00 0.00 H HETATM 110 H38 UNL 1 3.421 6.979 0.222 1.00 0.00 H HETATM 111 H39 UNL 1 1.843 6.796 -1.192 1.00 0.00 H HETATM 112 H40 UNL 1 3.124 7.099 -3.001 1.00 0.00 H HETATM 113 H41 UNL 1 0.135 5.264 -1.028 1.00 0.00 H HETATM 114 H42 UNL 1 0.416 6.744 -3.182 1.00 0.00 H HETATM 115 H43 UNL 1 -0.049 3.259 -2.382 1.00 0.00 H HETATM 116 H44 UNL 1 1.815 3.160 -4.101 1.00 0.00 H HETATM 117 H45 UNL 1 3.716 0.891 0.496 1.00 0.00 H HETATM 118 H46 UNL 1 4.663 2.583 1.335 1.00 0.00 H HETATM 119 H47 UNL 1 2.238 1.248 3.142 1.00 0.00 H HETATM 120 H48 UNL 1 4.465 0.008 1.971 1.00 0.00 H HETATM 121 H49 UNL 1 7.709 -2.834 4.448 1.00 0.00 H HETATM 122 H50 UNL 1 10.022 -3.796 4.299 1.00 0.00 H HETATM 123 H51 UNL 1 11.206 -5.992 1.683 1.00 0.00 H CONECT 1 2 73 74 75 CONECT 2 3 CONECT 3 4 4 71 CONECT 4 5 76 CONECT 5 6 69 69 CONECT 6 7 7 77 CONECT 7 8 78 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 79 80 CONECT 12 13 67 81 CONECT 13 14 CONECT 14 15 52 82 CONECT 15 16 CONECT 16 17 17 44 CONECT 17 18 83 CONECT 18 19 19 42 CONECT 19 20 38 CONECT 20 21 CONECT 21 22 36 84 CONECT 22 23 CONECT 23 24 32 85 CONECT 24 25 86 87 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 88 89 CONECT 29 30 30 31 CONECT 31 90 CONECT 32 33 34 91 CONECT 33 92 CONECT 34 35 36 93 CONECT 35 94 CONECT 36 37 95 CONECT 37 96 CONECT 38 39 39 97 CONECT 39 40 41 CONECT 40 98 CONECT 41 42 42 99 CONECT 42 43 CONECT 43 44 44 CONECT 44 45 CONECT 45 46 46 51 CONECT 46 47 100 CONECT 47 48 48 101 CONECT 48 49 50 CONECT 49 102 CONECT 50 51 51 103 CONECT 51 104 CONECT 52 53 65 105 CONECT 53 54 CONECT 54 55 63 106 CONECT 55 56 CONECT 56 57 59 107 CONECT 57 58 108 109 CONECT 58 110 CONECT 59 60 61 111 CONECT 60 112 CONECT 61 62 63 113 CONECT 62 114 CONECT 63 64 115 CONECT 64 116 CONECT 65 66 67 117 CONECT 66 118 CONECT 67 68 119 CONECT 68 120 CONECT 69 70 121 CONECT 70 71 71 122 CONECT 71 72 CONECT 72 123 END