COMPND HMDB0034388 HETATM 1 C1 UNL 1 17.120 -2.382 -4.888 1.00 0.00 C HETATM 2 O1 UNL 1 16.587 -2.197 -3.569 1.00 0.00 O HETATM 3 C2 UNL 1 17.404 -2.320 -2.453 1.00 0.00 C HETATM 4 O2 UNL 1 18.631 -2.601 -2.656 1.00 0.00 O HETATM 5 C3 UNL 1 16.894 -2.137 -1.100 1.00 0.00 C HETATM 6 C4 UNL 1 15.599 -1.837 -0.893 1.00 0.00 C HETATM 7 C5 UNL 1 15.081 -1.654 0.423 1.00 0.00 C HETATM 8 C6 UNL 1 15.972 -1.805 1.645 1.00 0.00 C HETATM 9 C7 UNL 1 13.807 -1.349 0.658 1.00 0.00 C HETATM 10 C8 UNL 1 12.873 -1.185 -0.419 1.00 0.00 C HETATM 11 C9 UNL 1 11.623 -0.916 -0.228 1.00 0.00 C HETATM 12 C10 UNL 1 10.924 -0.754 1.011 1.00 0.00 C HETATM 13 C11 UNL 1 11.372 -1.168 2.343 1.00 0.00 C HETATM 14 C12 UNL 1 9.636 -0.339 0.945 1.00 0.00 C HETATM 15 C13 UNL 1 8.875 -0.142 2.135 1.00 0.00 C HETATM 16 C14 UNL 1 7.607 0.281 2.087 1.00 0.00 C HETATM 17 C15 UNL 1 6.832 0.489 3.295 1.00 0.00 C HETATM 18 C16 UNL 1 5.606 0.926 3.234 1.00 0.00 C HETATM 19 C17 UNL 1 4.884 1.118 4.547 1.00 0.00 C HETATM 20 C18 UNL 1 4.938 1.156 1.974 1.00 0.00 C HETATM 21 C19 UNL 1 3.679 1.671 1.971 1.00 0.00 C HETATM 22 C20 UNL 1 2.980 1.905 0.742 1.00 0.00 C HETATM 23 C21 UNL 1 1.745 2.472 0.658 1.00 0.00 C HETATM 24 C22 UNL 1 1.175 2.622 -0.693 1.00 0.00 C HETATM 25 C23 UNL 1 1.247 2.957 1.898 1.00 0.00 C HETATM 26 C24 UNL 1 0.102 3.516 2.064 1.00 0.00 C HETATM 27 C25 UNL 1 -0.963 3.810 1.196 1.00 0.00 C HETATM 28 O3 UNL 1 -1.927 4.517 1.793 1.00 0.00 O HETATM 29 O4 UNL 1 -1.286 3.568 -0.080 1.00 0.00 O HETATM 30 C26 UNL 1 -2.483 4.032 -0.683 1.00 0.00 C HETATM 31 C27 UNL 1 -3.723 3.637 0.003 1.00 0.00 C HETATM 32 C28 UNL 1 -4.737 2.913 -0.481 1.00 0.00 C HETATM 33 C29 UNL 1 -4.670 2.416 -1.865 1.00 0.00 C HETATM 34 C30 UNL 1 -5.870 2.679 0.434 1.00 0.00 C HETATM 35 C31 UNL 1 -6.197 1.272 0.768 1.00 0.00 C HETATM 36 C32 UNL 1 -6.703 0.403 -0.284 1.00 0.00 C HETATM 37 C33 UNL 1 -7.876 -0.272 -0.126 1.00 0.00 C HETATM 38 C34 UNL 1 -8.566 -0.054 1.182 1.00 0.00 C HETATM 39 C35 UNL 1 -8.443 -1.184 -1.126 1.00 0.00 C HETATM 40 C36 UNL 1 -9.764 -0.832 -1.708 1.00 0.00 C HETATM 41 C37 UNL 1 -10.826 -0.689 -0.723 1.00 0.00 C HETATM 42 C38 UNL 1 -11.834 -1.571 -0.610 1.00 0.00 C HETATM 43 C39 UNL 1 -11.946 -2.758 -1.477 1.00 0.00 C HETATM 44 C40 UNL 1 -12.835 -1.337 0.445 1.00 0.00 C HETATM 45 C41 UNL 1 -14.243 -1.151 -0.013 1.00 0.00 C HETATM 46 C42 UNL 1 -14.793 -2.315 -0.745 1.00 0.00 C HETATM 47 C43 UNL 1 -15.311 -2.214 -1.970 1.00 0.00 C HETATM 48 C44 UNL 1 -15.862 -3.375 -2.710 1.00 0.00 C HETATM 49 C45 UNL 1 -15.347 -0.858 -2.614 1.00 0.00 C HETATM 50 H1 UNL 1 16.802 -1.509 -5.485 1.00 0.00 H HETATM 51 H2 UNL 1 16.774 -3.350 -5.328 1.00 0.00 H HETATM 52 H3 UNL 1 18.244 -2.339 -4.881 1.00 0.00 H HETATM 53 H4 UNL 1 17.502 -2.224 -0.210 1.00 0.00 H HETATM 54 H5 UNL 1 15.011 -1.758 -1.775 1.00 0.00 H HETATM 55 H6 UNL 1 16.526 -2.753 1.573 1.00 0.00 H HETATM 56 H7 UNL 1 15.372 -1.854 2.569 1.00 0.00 H HETATM 57 H8 UNL 1 16.611 -0.914 1.648 1.00 0.00 H HETATM 58 H9 UNL 1 13.555 -1.168 1.683 1.00 0.00 H HETATM 59 H10 UNL 1 13.238 -1.292 -1.479 1.00 0.00 H HETATM 60 H11 UNL 1 11.050 -0.812 -1.201 1.00 0.00 H HETATM 61 H12 UNL 1 11.859 -0.409 2.938 1.00 0.00 H HETATM 62 H13 UNL 1 10.436 -1.537 2.915 1.00 0.00 H HETATM 63 H14 UNL 1 12.011 -2.107 2.334 1.00 0.00 H HETATM 64 H15 UNL 1 9.219 -0.166 -0.036 1.00 0.00 H HETATM 65 H16 UNL 1 9.249 -0.280 3.128 1.00 0.00 H HETATM 66 H17 UNL 1 7.213 0.450 1.108 1.00 0.00 H HETATM 67 H18 UNL 1 7.305 0.267 4.278 1.00 0.00 H HETATM 68 H19 UNL 1 5.578 0.989 5.375 1.00 0.00 H HETATM 69 H20 UNL 1 4.072 0.361 4.626 1.00 0.00 H HETATM 70 H21 UNL 1 4.503 2.161 4.575 1.00 0.00 H HETATM 71 H22 UNL 1 5.313 0.969 0.988 1.00 0.00 H HETATM 72 H23 UNL 1 3.296 1.854 2.959 1.00 0.00 H HETATM 73 H24 UNL 1 3.411 1.635 -0.192 1.00 0.00 H HETATM 74 H25 UNL 1 0.379 1.893 -0.860 1.00 0.00 H HETATM 75 H26 UNL 1 0.937 3.624 -1.013 1.00 0.00 H HETATM 76 H27 UNL 1 1.959 2.299 -1.478 1.00 0.00 H HETATM 77 H28 UNL 1 1.899 2.870 2.829 1.00 0.00 H HETATM 78 H29 UNL 1 -0.049 3.822 3.168 1.00 0.00 H HETATM 79 H30 UNL 1 -2.541 3.775 -1.737 1.00 0.00 H HETATM 80 H31 UNL 1 -2.409 5.156 -0.600 1.00 0.00 H HETATM 81 H32 UNL 1 -3.888 3.972 1.056 1.00 0.00 H HETATM 82 H33 UNL 1 -4.241 1.397 -1.816 1.00 0.00 H HETATM 83 H34 UNL 1 -5.748 2.328 -2.215 1.00 0.00 H HETATM 84 H35 UNL 1 -4.117 3.041 -2.579 1.00 0.00 H HETATM 85 H36 UNL 1 -5.730 3.225 1.385 1.00 0.00 H HETATM 86 H37 UNL 1 -6.771 3.209 -0.027 1.00 0.00 H HETATM 87 H38 UNL 1 -5.248 0.825 1.212 1.00 0.00 H HETATM 88 H39 UNL 1 -6.872 1.320 1.671 1.00 0.00 H HETATM 89 H40 UNL 1 -6.204 0.238 -1.219 1.00 0.00 H HETATM 90 H41 UNL 1 -7.891 -0.255 2.052 1.00 0.00 H HETATM 91 H42 UNL 1 -9.023 0.934 1.172 1.00 0.00 H HETATM 92 H43 UNL 1 -9.376 -0.827 1.297 1.00 0.00 H HETATM 93 H44 UNL 1 -7.743 -1.387 -1.972 1.00 0.00 H HETATM 94 H45 UNL 1 -8.514 -2.191 -0.608 1.00 0.00 H HETATM 95 H46 UNL 1 -9.648 0.140 -2.272 1.00 0.00 H HETATM 96 H47 UNL 1 -10.026 -1.560 -2.529 1.00 0.00 H HETATM 97 H48 UNL 1 -10.861 0.164 -0.061 1.00 0.00 H HETATM 98 H49 UNL 1 -10.920 -3.171 -1.690 1.00 0.00 H HETATM 99 H50 UNL 1 -12.497 -2.597 -2.418 1.00 0.00 H HETATM 100 H51 UNL 1 -12.457 -3.564 -0.911 1.00 0.00 H HETATM 101 H52 UNL 1 -12.508 -0.503 1.125 1.00 0.00 H HETATM 102 H53 UNL 1 -12.842 -2.252 1.120 1.00 0.00 H HETATM 103 H54 UNL 1 -14.938 -0.997 0.862 1.00 0.00 H HETATM 104 H55 UNL 1 -14.375 -0.240 -0.647 1.00 0.00 H HETATM 105 H56 UNL 1 -14.785 -3.316 -0.276 1.00 0.00 H HETATM 106 H57 UNL 1 -16.181 -4.104 -1.959 1.00 0.00 H HETATM 107 H58 UNL 1 -16.693 -2.999 -3.347 1.00 0.00 H HETATM 108 H59 UNL 1 -15.099 -3.864 -3.362 1.00 0.00 H HETATM 109 H60 UNL 1 -14.307 -0.507 -2.754 1.00 0.00 H HETATM 110 H61 UNL 1 -15.869 -0.906 -3.583 1.00 0.00 H HETATM 111 H62 UNL 1 -15.941 -0.171 -1.963 1.00 0.00 H CONECT 1 2 50 51 52 CONECT 2 3 CONECT 3 4 4 5 CONECT 5 6 6 53 CONECT 6 7 54 CONECT 7 8 9 9 CONECT 8 55 56 57 CONECT 9 10 58 CONECT 10 11 11 59 CONECT 11 12 60 CONECT 12 13 14 14 CONECT 13 61 62 63 CONECT 14 15 64 CONECT 15 16 16 65 CONECT 16 17 66 CONECT 17 18 18 67 CONECT 18 19 20 CONECT 19 68 69 70 CONECT 20 21 21 71 CONECT 21 22 72 CONECT 22 23 23 73 CONECT 23 24 25 CONECT 24 74 75 76 CONECT 25 26 26 77 CONECT 26 27 78 CONECT 27 28 28 29 CONECT 29 30 CONECT 30 31 79 80 CONECT 31 32 32 81 CONECT 32 33 34 CONECT 33 82 83 84 CONECT 34 35 85 86 CONECT 35 36 87 88 CONECT 36 37 37 89 CONECT 37 38 39 CONECT 38 90 91 92 CONECT 39 40 93 94 CONECT 40 41 95 96 CONECT 41 42 42 97 CONECT 42 43 44 CONECT 43 98 99 100 CONECT 44 45 101 102 CONECT 45 46 103 104 CONECT 46 47 47 105 CONECT 47 48 49 CONECT 48 106 107 108 CONECT 49 109 110 111 END