COMPND HMDB0006819 HETATM 1 C1 UNL 1 -11.779 0.673 -3.138 1.00 0.00 C HETATM 2 O1 UNL 1 -11.967 -0.225 -2.067 1.00 0.00 O HETATM 3 C2 UNL 1 -11.543 0.149 -0.803 1.00 0.00 C HETATM 4 C3 UNL 1 -12.185 1.141 -0.160 1.00 0.00 C HETATM 5 C4 UNL 1 -11.774 1.567 1.169 1.00 0.00 C HETATM 6 O2 UNL 1 -12.374 2.499 1.776 1.00 0.00 O HETATM 7 C5 UNL 1 -10.627 0.886 1.814 1.00 0.00 C HETATM 8 C6 UNL 1 -10.209 1.312 3.171 1.00 0.00 C HETATM 9 C7 UNL 1 -9.982 -0.083 1.215 1.00 0.00 C HETATM 10 C8 UNL 1 -8.854 -0.781 1.802 1.00 0.00 C HETATM 11 C9 UNL 1 -7.587 -0.711 1.023 1.00 0.00 C HETATM 12 C10 UNL 1 -6.429 -0.280 1.487 1.00 0.00 C HETATM 13 C11 UNL 1 -6.389 0.176 2.924 1.00 0.00 C HETATM 14 C12 UNL 1 -5.171 -0.190 0.694 1.00 0.00 C HETATM 15 C13 UNL 1 -4.153 -1.108 1.362 1.00 0.00 C HETATM 16 C14 UNL 1 -2.852 -1.077 0.689 1.00 0.00 C HETATM 17 C15 UNL 1 -1.756 -0.745 1.348 1.00 0.00 C HETATM 18 C16 UNL 1 -1.798 -0.389 2.808 1.00 0.00 C HETATM 19 C17 UNL 1 -0.420 -0.685 0.702 1.00 0.00 C HETATM 20 C18 UNL 1 -0.518 -1.043 -0.765 1.00 0.00 C HETATM 21 C19 UNL 1 0.794 -0.973 -1.432 1.00 0.00 C HETATM 22 C20 UNL 1 1.336 -2.013 -2.033 1.00 0.00 C HETATM 23 C21 UNL 1 0.604 -3.336 -2.055 1.00 0.00 C HETATM 24 C22 UNL 1 2.649 -2.007 -2.689 1.00 0.00 C HETATM 25 C23 UNL 1 3.477 -0.781 -2.661 1.00 0.00 C HETATM 26 C24 UNL 1 3.916 -0.288 -1.362 1.00 0.00 C HETATM 27 C25 UNL 1 3.836 0.922 -0.854 1.00 0.00 C HETATM 28 C26 UNL 1 3.224 2.015 -1.649 1.00 0.00 C HETATM 29 C27 UNL 1 4.362 1.212 0.541 1.00 0.00 C HETATM 30 C28 UNL 1 5.443 2.266 0.437 1.00 0.00 C HETATM 31 C29 UNL 1 6.569 1.818 -0.423 1.00 0.00 C HETATM 32 C30 UNL 1 7.808 1.710 0.070 1.00 0.00 C HETATM 33 C31 UNL 1 8.110 2.027 1.478 1.00 0.00 C HETATM 34 C32 UNL 1 8.896 1.253 -0.869 1.00 0.00 C HETATM 35 C33 UNL 1 9.446 -0.049 -0.259 1.00 0.00 C HETATM 36 C34 UNL 1 10.516 -0.524 -1.157 1.00 0.00 C HETATM 37 C35 UNL 1 11.761 -0.725 -0.783 1.00 0.00 C HETATM 38 C36 UNL 1 12.281 -0.515 0.566 1.00 0.00 C HETATM 39 C37 UNL 1 12.731 -1.208 -1.838 1.00 0.00 C HETATM 40 C38 UNL 1 -10.420 -0.494 -0.136 1.00 0.00 C HETATM 41 O3 UNL 1 -9.843 -1.417 -0.765 1.00 0.00 O HETATM 42 H1 UNL 1 -10.701 0.888 -3.260 1.00 0.00 H HETATM 43 H2 UNL 1 -12.212 0.281 -4.088 1.00 0.00 H HETATM 44 H3 UNL 1 -12.266 1.653 -2.860 1.00 0.00 H HETATM 45 H4 UNL 1 -13.020 1.619 -0.656 1.00 0.00 H HETATM 46 H5 UNL 1 -9.263 1.904 3.152 1.00 0.00 H HETATM 47 H6 UNL 1 -10.968 2.030 3.572 1.00 0.00 H HETATM 48 H7 UNL 1 -10.113 0.453 3.872 1.00 0.00 H HETATM 49 H8 UNL 1 -9.089 -1.873 1.939 1.00 0.00 H HETATM 50 H9 UNL 1 -8.637 -0.416 2.832 1.00 0.00 H HETATM 51 H10 UNL 1 -7.582 -1.036 -0.024 1.00 0.00 H HETATM 52 H11 UNL 1 -5.367 0.431 3.234 1.00 0.00 H HETATM 53 H12 UNL 1 -6.762 -0.620 3.589 1.00 0.00 H HETATM 54 H13 UNL 1 -7.046 1.065 3.004 1.00 0.00 H HETATM 55 H14 UNL 1 -4.792 0.852 0.641 1.00 0.00 H HETATM 56 H15 UNL 1 -5.369 -0.510 -0.330 1.00 0.00 H HETATM 57 H16 UNL 1 -4.096 -0.924 2.445 1.00 0.00 H HETATM 58 H17 UNL 1 -4.615 -2.138 1.253 1.00 0.00 H HETATM 59 H18 UNL 1 -2.774 -1.323 -0.354 1.00 0.00 H HETATM 60 H19 UNL 1 -2.228 -1.233 3.391 1.00 0.00 H HETATM 61 H20 UNL 1 -2.447 0.485 3.000 1.00 0.00 H HETATM 62 H21 UNL 1 -0.798 -0.189 3.221 1.00 0.00 H HETATM 63 H22 UNL 1 0.290 -1.333 1.248 1.00 0.00 H HETATM 64 H23 UNL 1 0.002 0.344 0.745 1.00 0.00 H HETATM 65 H24 UNL 1 -0.966 -2.017 -0.952 1.00 0.00 H HETATM 66 H25 UNL 1 -1.216 -0.267 -1.198 1.00 0.00 H HETATM 67 H26 UNL 1 1.301 -0.036 -1.430 1.00 0.00 H HETATM 68 H27 UNL 1 1.136 -4.000 -2.757 1.00 0.00 H HETATM 69 H28 UNL 1 0.694 -3.765 -1.059 1.00 0.00 H HETATM 70 H29 UNL 1 -0.423 -3.240 -2.454 1.00 0.00 H HETATM 71 H30 UNL 1 2.428 -2.273 -3.780 1.00 0.00 H HETATM 72 H31 UNL 1 3.256 -2.905 -2.367 1.00 0.00 H HETATM 73 H32 UNL 1 3.004 -0.022 -3.322 1.00 0.00 H HETATM 74 H33 UNL 1 4.438 -1.029 -3.236 1.00 0.00 H HETATM 75 H34 UNL 1 4.398 -1.028 -0.670 1.00 0.00 H HETATM 76 H35 UNL 1 2.617 1.696 -2.483 1.00 0.00 H HETATM 77 H36 UNL 1 4.052 2.712 -1.918 1.00 0.00 H HETATM 78 H37 UNL 1 2.618 2.620 -0.900 1.00 0.00 H HETATM 79 H38 UNL 1 3.506 1.661 1.087 1.00 0.00 H HETATM 80 H39 UNL 1 4.754 0.304 0.999 1.00 0.00 H HETATM 81 H40 UNL 1 5.829 2.411 1.470 1.00 0.00 H HETATM 82 H41 UNL 1 5.022 3.234 0.053 1.00 0.00 H HETATM 83 H42 UNL 1 6.420 1.564 -1.483 1.00 0.00 H HETATM 84 H43 UNL 1 7.893 3.099 1.711 1.00 0.00 H HETATM 85 H44 UNL 1 9.207 1.924 1.638 1.00 0.00 H HETATM 86 H45 UNL 1 7.626 1.342 2.208 1.00 0.00 H HETATM 87 H46 UNL 1 9.688 2.013 -0.826 1.00 0.00 H HETATM 88 H47 UNL 1 8.495 1.077 -1.867 1.00 0.00 H HETATM 89 H48 UNL 1 9.752 0.096 0.762 1.00 0.00 H HETATM 90 H49 UNL 1 8.610 -0.807 -0.244 1.00 0.00 H HETATM 91 H50 UNL 1 10.234 -0.720 -2.220 1.00 0.00 H HETATM 92 H51 UNL 1 12.956 0.371 0.601 1.00 0.00 H HETATM 93 H52 UNL 1 12.911 -1.395 0.863 1.00 0.00 H HETATM 94 H53 UNL 1 11.522 -0.400 1.329 1.00 0.00 H HETATM 95 H54 UNL 1 13.460 -1.908 -1.391 1.00 0.00 H HETATM 96 H55 UNL 1 13.314 -0.322 -2.212 1.00 0.00 H HETATM 97 H56 UNL 1 12.193 -1.655 -2.692 1.00 0.00 H CONECT 1 2 42 43 44 CONECT 2 3 CONECT 3 4 4 40 CONECT 4 5 45 CONECT 5 6 6 7 CONECT 7 8 9 9 CONECT 8 46 47 48 CONECT 9 10 40 CONECT 10 11 49 50 CONECT 11 12 12 51 CONECT 12 13 14 CONECT 13 52 53 54 CONECT 14 15 55 56 CONECT 15 16 57 58 CONECT 16 17 17 59 CONECT 17 18 19 CONECT 18 60 61 62 CONECT 19 20 63 64 CONECT 20 21 65 66 CONECT 21 22 22 67 CONECT 22 23 24 CONECT 23 68 69 70 CONECT 24 25 71 72 CONECT 25 26 73 74 CONECT 26 27 27 75 CONECT 27 28 29 CONECT 28 76 77 78 CONECT 29 30 79 80 CONECT 30 31 81 82 CONECT 31 32 32 83 CONECT 32 33 34 CONECT 33 84 85 86 CONECT 34 35 87 88 CONECT 35 36 89 90 CONECT 36 37 37 91 CONECT 37 38 39 CONECT 38 92 93 94 CONECT 39 95 96 97 CONECT 40 41 41 END