COMPND HMDB0039187 HETATM 1 C1 UNL 1 4.558 1.472 0.008 1.00 0.00 C HETATM 2 O1 UNL 1 3.695 1.841 1.068 1.00 0.00 O HETATM 3 C2 UNL 1 2.559 0.993 1.101 1.00 0.00 C HETATM 4 O2 UNL 1 2.584 0.387 2.326 1.00 0.00 O HETATM 5 C3 UNL 1 1.524 -0.552 2.475 1.00 0.00 C HETATM 6 C4 UNL 1 2.199 -1.877 2.625 1.00 0.00 C HETATM 7 O3 UNL 1 3.041 -2.327 1.646 1.00 0.00 O HETATM 8 C5 UNL 1 2.885 -2.770 0.377 1.00 0.00 C HETATM 9 O4 UNL 1 1.721 -2.832 -0.081 1.00 0.00 O HETATM 10 C6 UNL 1 4.009 -3.176 -0.482 1.00 0.00 C HETATM 11 C7 UNL 1 3.719 -3.612 -1.751 1.00 0.00 C HETATM 12 C8 UNL 1 4.720 -4.001 -2.618 1.00 0.00 C HETATM 13 O5 UNL 1 4.417 -4.439 -3.895 1.00 0.00 O HETATM 14 C9 UNL 1 6.043 -3.936 -2.165 1.00 0.00 C HETATM 15 O6 UNL 1 7.056 -4.326 -3.028 1.00 0.00 O HETATM 16 C10 UNL 1 6.308 -3.491 -0.876 1.00 0.00 C HETATM 17 O7 UNL 1 7.640 -3.444 -0.467 1.00 0.00 O HETATM 18 C11 UNL 1 5.298 -3.104 -0.014 1.00 0.00 C HETATM 19 C12 UNL 1 0.528 -0.339 1.458 1.00 0.00 C HETATM 20 O8 UNL 1 -0.718 -0.931 1.577 1.00 0.00 O HETATM 21 C13 UNL 1 -1.497 -1.545 0.659 1.00 0.00 C HETATM 22 O9 UNL 1 -1.051 -1.604 -0.512 1.00 0.00 O HETATM 23 C14 UNL 1 -2.784 -2.097 1.047 1.00 0.00 C HETATM 24 C15 UNL 1 -3.631 -2.725 0.167 1.00 0.00 C HETATM 25 C16 UNL 1 -4.863 -3.241 0.581 1.00 0.00 C HETATM 26 O10 UNL 1 -5.722 -3.875 -0.308 1.00 0.00 O HETATM 27 C17 UNL 1 -5.253 -3.127 1.908 1.00 0.00 C HETATM 28 O11 UNL 1 -6.479 -3.643 2.323 1.00 0.00 O HETATM 29 C18 UNL 1 -4.407 -2.499 2.790 1.00 0.00 C HETATM 30 O12 UNL 1 -4.776 -2.375 4.119 1.00 0.00 O HETATM 31 C19 UNL 1 -3.199 -1.998 2.358 1.00 0.00 C HETATM 32 C20 UNL 1 0.166 1.195 1.533 1.00 0.00 C HETATM 33 O13 UNL 1 -1.010 1.416 0.841 1.00 0.00 O HETATM 34 C21 UNL 1 -2.209 1.881 1.307 1.00 0.00 C HETATM 35 O14 UNL 1 -2.346 2.173 2.501 1.00 0.00 O HETATM 36 C22 UNL 1 -3.320 2.025 0.381 1.00 0.00 C HETATM 37 C23 UNL 1 -4.560 2.521 0.778 1.00 0.00 C HETATM 38 C24 UNL 1 -5.608 2.646 -0.110 1.00 0.00 C HETATM 39 O15 UNL 1 -6.811 3.148 0.363 1.00 0.00 O HETATM 40 C25 UNL 1 -5.413 2.268 -1.410 1.00 0.00 C HETATM 41 O16 UNL 1 -6.442 2.381 -2.324 1.00 0.00 O HETATM 42 C26 UNL 1 -4.206 1.765 -1.878 1.00 0.00 C HETATM 43 O17 UNL 1 -4.072 1.404 -3.196 1.00 0.00 O HETATM 44 C27 UNL 1 -3.195 1.663 -0.955 1.00 0.00 C HETATM 45 C28 UNL 1 1.359 1.899 0.928 1.00 0.00 C HETATM 46 O18 UNL 1 1.145 2.230 -0.423 1.00 0.00 O HETATM 47 C29 UNL 1 1.166 3.556 -0.803 1.00 0.00 C HETATM 48 O19 UNL 1 1.378 4.472 0.058 1.00 0.00 O HETATM 49 C30 UNL 1 0.954 4.004 -2.168 1.00 0.00 C HETATM 50 C31 UNL 1 0.989 5.326 -2.558 1.00 0.00 C HETATM 51 C32 UNL 1 0.779 5.685 -3.896 1.00 0.00 C HETATM 52 O20 UNL 1 0.821 7.016 -4.253 1.00 0.00 O HETATM 53 C33 UNL 1 0.531 4.729 -4.856 1.00 0.00 C HETATM 54 O21 UNL 1 0.322 5.086 -6.198 1.00 0.00 O HETATM 55 C34 UNL 1 0.496 3.415 -4.465 1.00 0.00 C HETATM 56 O22 UNL 1 0.248 2.427 -5.412 1.00 0.00 O HETATM 57 C35 UNL 1 0.704 3.071 -3.144 1.00 0.00 C HETATM 58 H1 UNL 1 5.411 2.166 0.037 1.00 0.00 H HETATM 59 H2 UNL 1 4.985 0.462 0.204 1.00 0.00 H HETATM 60 H3 UNL 1 4.074 1.565 -0.970 1.00 0.00 H HETATM 61 H4 UNL 1 2.719 0.300 0.249 1.00 0.00 H HETATM 62 H5 UNL 1 1.143 -0.225 3.527 1.00 0.00 H HETATM 63 H6 UNL 1 2.831 -1.829 3.585 1.00 0.00 H HETATM 64 H7 UNL 1 1.428 -2.698 2.788 1.00 0.00 H HETATM 65 H8 UNL 1 2.694 -3.670 -2.124 1.00 0.00 H HETATM 66 H9 UNL 1 5.116 -4.733 -4.560 1.00 0.00 H HETATM 67 H10 UNL 1 8.019 -4.281 -2.714 1.00 0.00 H HETATM 68 H11 UNL 1 7.862 -3.118 0.474 1.00 0.00 H HETATM 69 H12 UNL 1 5.527 -2.762 0.992 1.00 0.00 H HETATM 70 H13 UNL 1 0.902 -0.469 0.436 1.00 0.00 H HETATM 71 H14 UNL 1 -3.331 -2.816 -0.859 1.00 0.00 H HETATM 72 H15 UNL 1 -5.418 -3.949 -1.270 1.00 0.00 H HETATM 73 H16 UNL 1 -7.138 -4.102 1.752 1.00 0.00 H HETATM 74 H17 UNL 1 -5.626 -2.710 4.517 1.00 0.00 H HETATM 75 H18 UNL 1 -2.528 -1.499 3.052 1.00 0.00 H HETATM 76 H19 UNL 1 0.128 1.406 2.609 1.00 0.00 H HETATM 77 H20 UNL 1 -4.624 2.793 1.826 1.00 0.00 H HETATM 78 H21 UNL 1 -6.904 3.406 1.311 1.00 0.00 H HETATM 79 H22 UNL 1 -7.370 2.735 -2.098 1.00 0.00 H HETATM 80 H23 UNL 1 -4.765 1.462 -3.892 1.00 0.00 H HETATM 81 H24 UNL 1 -2.236 1.269 -1.294 1.00 0.00 H HETATM 82 H25 UNL 1 1.515 2.826 1.508 1.00 0.00 H HETATM 83 H26 UNL 1 1.175 6.063 -1.818 1.00 0.00 H HETATM 84 H27 UNL 1 0.697 7.405 -5.163 1.00 0.00 H HETATM 85 H28 UNL 1 0.340 6.024 -6.555 1.00 0.00 H HETATM 86 H29 UNL 1 0.219 1.439 -5.132 1.00 0.00 H HETATM 87 H30 UNL 1 0.672 2.025 -2.848 1.00 0.00 H CONECT 1 2 58 59 60 CONECT 2 3 CONECT 3 4 45 61 CONECT 4 5 CONECT 5 6 19 62 CONECT 6 7 63 64 CONECT 7 8 CONECT 8 9 9 10 CONECT 10 11 11 18 CONECT 11 12 65 CONECT 12 13 14 14 CONECT 13 66 CONECT 14 15 16 CONECT 15 67 CONECT 16 17 18 18 CONECT 17 68 CONECT 18 69 CONECT 19 20 32 70 CONECT 20 21 CONECT 21 22 22 23 CONECT 23 24 24 31 CONECT 24 25 71 CONECT 25 26 27 27 CONECT 26 72 CONECT 27 28 29 CONECT 28 73 CONECT 29 30 31 31 CONECT 30 74 CONECT 31 75 CONECT 32 33 45 76 CONECT 33 34 CONECT 34 35 35 36 CONECT 36 37 37 44 CONECT 37 38 77 CONECT 38 39 40 40 CONECT 39 78 CONECT 40 41 42 CONECT 41 79 CONECT 42 43 44 44 CONECT 43 80 CONECT 44 81 CONECT 45 46 82 CONECT 46 47 CONECT 47 48 48 49 CONECT 49 50 50 57 CONECT 50 51 83 CONECT 51 52 53 53 CONECT 52 84 CONECT 53 54 55 CONECT 54 85 CONECT 55 56 57 57 CONECT 56 86 CONECT 57 87 END