COMPND HMDB0134464 HETATM 1 O1 UNL 1 10.867 -2.989 -1.378 1.00 0.00 O HETATM 2 C1 UNL 1 9.895 -2.113 -0.865 1.00 0.00 C HETATM 3 C2 UNL 1 9.819 -0.803 -1.278 1.00 0.00 C HETATM 4 C3 UNL 1 8.834 0.045 -0.743 1.00 0.00 C HETATM 5 C4 UNL 1 7.940 -0.408 0.189 1.00 0.00 C HETATM 6 C5 UNL 1 6.920 0.507 0.741 1.00 0.00 C HETATM 7 O2 UNL 1 6.744 0.172 2.101 1.00 0.00 O HETATM 8 C6 UNL 1 5.390 -0.037 2.292 1.00 0.00 C HETATM 9 C7 UNL 1 4.768 -0.327 3.517 1.00 0.00 C HETATM 10 C8 UNL 1 3.405 -0.497 3.482 1.00 0.00 C HETATM 11 O3 UNL 1 2.730 -0.791 4.685 1.00 0.00 O HETATM 12 C9 UNL 1 2.675 -0.392 2.316 1.00 0.00 C HETATM 13 C10 UNL 1 3.258 -0.107 1.109 1.00 0.00 C HETATM 14 C11 UNL 1 2.574 0.116 -0.153 1.00 0.00 C HETATM 15 C12 UNL 1 1.431 0.682 -0.330 1.00 0.00 C HETATM 16 C13 UNL 1 0.540 1.269 0.643 1.00 0.00 C HETATM 17 C14 UNL 1 0.933 1.892 1.795 1.00 0.00 C HETATM 18 C15 UNL 1 -0.004 2.350 2.701 1.00 0.00 C HETATM 19 C16 UNL 1 -1.336 2.191 2.460 1.00 0.00 C HETATM 20 C17 UNL 1 -1.788 1.558 1.290 1.00 0.00 C HETATM 21 C18 UNL 1 -0.853 1.133 0.447 1.00 0.00 C HETATM 22 C19 UNL 1 -3.241 1.580 1.408 1.00 0.00 C HETATM 23 C20 UNL 1 -3.902 0.423 1.987 1.00 0.00 C HETATM 24 C21 UNL 1 -4.300 0.453 3.303 1.00 0.00 C HETATM 25 C22 UNL 1 -4.939 -0.617 3.936 1.00 0.00 C HETATM 26 O4 UNL 1 -5.306 -0.505 5.266 1.00 0.00 O HETATM 27 C23 UNL 1 -5.169 -1.740 3.189 1.00 0.00 C HETATM 28 C24 UNL 1 -4.783 -1.795 1.881 1.00 0.00 C HETATM 29 C25 UNL 1 -4.143 -0.722 1.249 1.00 0.00 C HETATM 30 C26 UNL 1 -3.823 -1.049 -0.136 1.00 0.00 C HETATM 31 C27 UNL 1 -4.724 -0.527 -1.161 1.00 0.00 C HETATM 32 C28 UNL 1 -6.061 -0.361 -0.828 1.00 0.00 C HETATM 33 C29 UNL 1 -7.009 0.108 -1.708 1.00 0.00 C HETATM 34 O5 UNL 1 -8.342 0.258 -1.328 1.00 0.00 O HETATM 35 C30 UNL 1 -6.598 0.428 -2.988 1.00 0.00 C HETATM 36 C31 UNL 1 -5.274 0.267 -3.325 1.00 0.00 C HETATM 37 O6 UNL 1 -4.864 0.594 -4.621 1.00 0.00 O HETATM 38 C32 UNL 1 -4.350 -0.201 -2.433 1.00 0.00 C HETATM 39 C33 UNL 1 -3.974 -2.570 -0.092 1.00 0.00 C HETATM 40 C34 UNL 1 -4.321 -3.211 -1.343 1.00 0.00 C HETATM 41 C35 UNL 1 -5.604 -3.408 -1.796 1.00 0.00 C HETATM 42 C36 UNL 1 -5.798 -4.008 -3.014 1.00 0.00 C HETATM 43 C37 UNL 1 -4.756 -4.428 -3.817 1.00 0.00 C HETATM 44 O7 UNL 1 -4.927 -5.036 -5.053 1.00 0.00 O HETATM 45 C38 UNL 1 -3.460 -4.241 -3.381 1.00 0.00 C HETATM 46 C39 UNL 1 -3.264 -3.645 -2.169 1.00 0.00 C HETATM 47 O8 UNL 1 -4.902 -2.810 0.925 1.00 0.00 O HETATM 48 C40 UNL 1 -3.518 2.799 2.303 1.00 0.00 C HETATM 49 C41 UNL 1 -3.312 4.082 1.595 1.00 0.00 C HETATM 50 C42 UNL 1 -2.813 5.128 2.383 1.00 0.00 C HETATM 51 C43 UNL 1 -2.567 6.386 1.879 1.00 0.00 C HETATM 52 C44 UNL 1 -2.821 6.630 0.541 1.00 0.00 C HETATM 53 O9 UNL 1 -2.572 7.893 0.039 1.00 0.00 O HETATM 54 C45 UNL 1 -3.312 5.617 -0.253 1.00 0.00 C HETATM 55 O10 UNL 1 -3.554 5.898 -1.587 1.00 0.00 O HETATM 56 C46 UNL 1 -3.553 4.347 0.287 1.00 0.00 C HETATM 57 O11 UNL 1 -2.438 2.583 3.237 1.00 0.00 O HETATM 58 C47 UNL 1 4.655 0.064 1.150 1.00 0.00 C HETATM 59 C48 UNL 1 5.581 0.375 0.056 1.00 0.00 C HETATM 60 C49 UNL 1 5.690 -0.639 -0.997 1.00 0.00 C HETATM 61 C50 UNL 1 6.028 -0.175 -2.279 1.00 0.00 C HETATM 62 C51 UNL 1 6.158 -1.024 -3.352 1.00 0.00 C HETATM 63 C52 UNL 1 5.955 -2.381 -3.194 1.00 0.00 C HETATM 64 C53 UNL 1 5.620 -2.838 -1.923 1.00 0.00 C HETATM 65 O12 UNL 1 5.402 -4.192 -1.695 1.00 0.00 O HETATM 66 C54 UNL 1 5.489 -1.990 -0.847 1.00 0.00 C HETATM 67 C55 UNL 1 8.040 -1.722 0.585 1.00 0.00 C HETATM 68 C56 UNL 1 9.000 -2.566 0.070 1.00 0.00 C HETATM 69 H1 UNL 1 11.772 -3.111 -0.969 1.00 0.00 H HETATM 70 H2 UNL 1 10.523 -0.435 -2.017 1.00 0.00 H HETATM 71 H3 UNL 1 8.792 1.070 -1.082 1.00 0.00 H HETATM 72 H4 UNL 1 7.296 1.565 0.640 1.00 0.00 H HETATM 73 H5 UNL 1 5.336 -0.412 4.431 1.00 0.00 H HETATM 74 H6 UNL 1 3.230 -0.873 5.537 1.00 0.00 H HETATM 75 H7 UNL 1 1.621 -0.591 2.386 1.00 0.00 H HETATM 76 H8 UNL 1 3.130 -0.258 -1.070 1.00 0.00 H HETATM 77 H9 UNL 1 1.068 0.730 -1.401 1.00 0.00 H HETATM 78 H10 UNL 1 1.999 2.078 1.972 1.00 0.00 H HETATM 79 H11 UNL 1 0.373 2.842 3.613 1.00 0.00 H HETATM 80 H12 UNL 1 -1.116 0.657 -0.484 1.00 0.00 H HETATM 81 H13 UNL 1 -3.766 1.796 0.449 1.00 0.00 H HETATM 82 H14 UNL 1 -4.131 1.316 3.951 1.00 0.00 H HETATM 83 H15 UNL 1 -5.109 0.347 5.762 1.00 0.00 H HETATM 84 H16 UNL 1 -5.670 -2.578 3.688 1.00 0.00 H HETATM 85 H17 UNL 1 -2.749 -0.908 -0.390 1.00 0.00 H HETATM 86 H18 UNL 1 -6.423 -0.607 0.182 1.00 0.00 H HETATM 87 H19 UNL 1 -8.718 1.106 -0.929 1.00 0.00 H HETATM 88 H20 UNL 1 -7.337 0.802 -3.703 1.00 0.00 H HETATM 89 H21 UNL 1 -5.539 0.937 -5.281 1.00 0.00 H HETATM 90 H22 UNL 1 -3.327 -0.311 -2.740 1.00 0.00 H HETATM 91 H23 UNL 1 -3.010 -3.029 0.275 1.00 0.00 H HETATM 92 H24 UNL 1 -6.459 -3.125 -1.234 1.00 0.00 H HETATM 93 H25 UNL 1 -6.826 -4.161 -3.366 1.00 0.00 H HETATM 94 H26 UNL 1 -5.000 -6.040 -5.059 1.00 0.00 H HETATM 95 H27 UNL 1 -2.616 -4.563 -3.998 1.00 0.00 H HETATM 96 H28 UNL 1 -2.230 -3.492 -1.816 1.00 0.00 H HETATM 97 H29 UNL 1 -4.445 2.800 2.828 1.00 0.00 H HETATM 98 H30 UNL 1 -2.594 4.988 3.447 1.00 0.00 H HETATM 99 H31 UNL 1 -2.175 7.186 2.528 1.00 0.00 H HETATM 100 H32 UNL 1 -2.213 8.642 0.613 1.00 0.00 H HETATM 101 H33 UNL 1 -3.915 5.222 -2.243 1.00 0.00 H HETATM 102 H34 UNL 1 -3.937 3.582 -0.363 1.00 0.00 H HETATM 103 H35 UNL 1 5.274 1.352 -0.408 1.00 0.00 H HETATM 104 H36 UNL 1 6.194 0.878 -2.439 1.00 0.00 H HETATM 105 H37 UNL 1 6.420 -0.609 -4.305 1.00 0.00 H HETATM 106 H38 UNL 1 6.060 -3.058 -4.046 1.00 0.00 H HETATM 107 H39 UNL 1 4.495 -4.643 -1.779 1.00 0.00 H HETATM 108 H40 UNL 1 5.230 -2.351 0.135 1.00 0.00 H HETATM 109 H41 UNL 1 7.367 -2.123 1.319 1.00 0.00 H HETATM 110 H42 UNL 1 9.053 -3.582 0.398 1.00 0.00 H CONECT 1 2 69 CONECT 2 3 3 68 CONECT 3 4 70 CONECT 4 5 5 71 CONECT 5 6 67 CONECT 6 7 59 72 CONECT 7 8 CONECT 8 9 9 58 CONECT 9 10 73 CONECT 10 11 12 12 CONECT 11 74 CONECT 12 13 75 CONECT 13 14 58 58 CONECT 14 15 15 76 CONECT 15 16 77 CONECT 16 17 17 21 CONECT 17 18 78 CONECT 18 19 19 79 CONECT 19 20 57 CONECT 20 21 21 22 CONECT 21 80 CONECT 22 23 48 81 CONECT 23 24 24 29 CONECT 24 25 82 CONECT 25 26 27 27 CONECT 26 83 CONECT 27 28 84 CONECT 28 29 29 47 CONECT 29 30 CONECT 30 31 39 85 CONECT 31 32 32 38 CONECT 32 33 86 CONECT 33 34 35 35 CONECT 34 87 CONECT 35 36 88 CONECT 36 37 38 38 CONECT 37 89 CONECT 38 90 CONECT 39 40 47 91 CONECT 40 41 41 46 CONECT 41 42 92 CONECT 42 43 43 93 CONECT 43 44 45 CONECT 44 94 CONECT 45 46 46 95 CONECT 46 96 CONECT 48 49 57 97 CONECT 49 50 50 56 CONECT 50 51 98 CONECT 51 52 52 99 CONECT 52 53 54 CONECT 53 100 CONECT 54 55 56 56 CONECT 55 101 CONECT 56 102 CONECT 58 59 CONECT 59 60 103 CONECT 60 61 61 66 CONECT 61 62 104 CONECT 62 63 63 105 CONECT 63 64 106 CONECT 64 65 66 66 CONECT 65 107 CONECT 66 108 CONECT 67 68 68 109 CONECT 68 110 END