COMPND HMDB0002211 HETATM 1 O1 UNL 1 7.085 1.274 1.997 1.00 0.00 O HETATM 2 C1 UNL 1 7.284 0.876 0.823 1.00 0.00 C HETATM 3 O2 UNL 1 8.506 1.088 0.248 1.00 0.00 O HETATM 4 C2 UNL 1 6.158 0.174 0.089 1.00 0.00 C HETATM 5 C3 UNL 1 4.946 0.080 0.991 1.00 0.00 C HETATM 6 C4 UNL 1 3.787 -0.608 0.307 1.00 0.00 C HETATM 7 C5 UNL 1 2.926 -0.108 -0.662 1.00 0.00 C HETATM 8 N1 UNL 1 2.032 -1.068 -0.996 1.00 0.00 N HETATM 9 C6 UNL 1 2.295 -2.151 -0.263 1.00 0.00 C HETATM 10 C7 UNL 1 3.402 -1.906 0.576 1.00 0.00 C HETATM 11 C8 UNL 1 4.059 -2.822 1.555 1.00 0.00 C HETATM 12 C9 UNL 1 5.264 -3.476 1.074 1.00 0.00 C HETATM 13 O3 UNL 1 5.719 -3.335 -0.087 1.00 0.00 O HETATM 14 O4 UNL 1 6.013 -4.331 1.904 1.00 0.00 O HETATM 15 C10 UNL 1 1.526 -3.468 -0.202 1.00 0.00 C HETATM 16 C11 UNL 1 0.031 -3.286 -0.021 1.00 0.00 C HETATM 17 N2 UNL 1 -0.636 -2.474 0.809 1.00 0.00 N HETATM 18 C12 UNL 1 -1.952 -2.597 0.497 1.00 0.00 C HETATM 19 C13 UNL 1 -2.132 -3.502 -0.537 1.00 0.00 C HETATM 20 C14 UNL 1 -3.406 -3.948 -1.219 1.00 0.00 C HETATM 21 C15 UNL 1 -3.887 -2.961 -2.187 1.00 0.00 C HETATM 22 O5 UNL 1 -3.224 -1.899 -2.338 1.00 0.00 O HETATM 23 O6 UNL 1 -5.049 -3.242 -2.890 1.00 0.00 O HETATM 24 C16 UNL 1 -0.870 -3.949 -0.874 1.00 0.00 C HETATM 25 C17 UNL 1 -0.628 -4.979 -1.922 1.00 0.00 C HETATM 26 C18 UNL 1 -0.544 -6.327 -1.262 1.00 0.00 C HETATM 27 C19 UNL 1 0.515 -6.472 -0.261 1.00 0.00 C HETATM 28 O7 UNL 1 1.707 -6.769 -0.548 1.00 0.00 O HETATM 29 O8 UNL 1 0.218 -6.275 1.088 1.00 0.00 O HETATM 30 C20 UNL 1 -3.107 -1.815 1.102 1.00 0.00 C HETATM 31 C21 UNL 1 -3.116 -0.342 0.700 1.00 0.00 C HETATM 32 N3 UNL 1 -2.088 0.528 0.788 1.00 0.00 N HETATM 33 C22 UNL 1 -2.481 1.676 0.236 1.00 0.00 C HETATM 34 C23 UNL 1 -3.815 1.550 -0.219 1.00 0.00 C HETATM 35 C24 UNL 1 -4.653 2.609 -0.896 1.00 0.00 C HETATM 36 C25 UNL 1 -4.258 2.781 -2.304 1.00 0.00 C HETATM 37 O9 UNL 1 -3.354 2.130 -2.852 1.00 0.00 O HETATM 38 O10 UNL 1 -4.948 3.729 -3.042 1.00 0.00 O HETATM 39 C26 UNL 1 -4.202 0.279 0.081 1.00 0.00 C HETATM 40 C27 UNL 1 -5.585 -0.262 -0.170 1.00 0.00 C HETATM 41 C28 UNL 1 -6.473 -0.161 1.036 1.00 0.00 C HETATM 42 C29 UNL 1 -6.001 -0.860 2.219 1.00 0.00 C HETATM 43 O11 UNL 1 -5.226 -0.281 3.020 1.00 0.00 O HETATM 44 O12 UNL 1 -6.397 -2.162 2.474 1.00 0.00 O HETATM 45 C30 UNL 1 -1.707 2.959 0.007 1.00 0.00 C HETATM 46 C31 UNL 1 -0.222 2.822 -0.193 1.00 0.00 C HETATM 47 N4 UNL 1 0.466 1.875 -0.849 1.00 0.00 N HETATM 48 C32 UNL 1 1.774 2.151 -0.669 1.00 0.00 C HETATM 49 C33 UNL 1 1.918 3.301 0.107 1.00 0.00 C HETATM 50 C34 UNL 1 3.181 4.010 0.527 1.00 0.00 C HETATM 51 C35 UNL 1 3.758 4.803 -0.547 1.00 0.00 C HETATM 52 O13 UNL 1 3.222 4.856 -1.670 1.00 0.00 O HETATM 53 O14 UNL 1 4.915 5.521 -0.353 1.00 0.00 O HETATM 54 C36 UNL 1 0.659 3.745 0.422 1.00 0.00 C HETATM 55 C37 UNL 1 0.304 4.955 1.233 1.00 0.00 C HETATM 56 C38 UNL 1 -0.156 6.087 0.382 1.00 0.00 C HETATM 57 C39 UNL 1 -0.497 7.260 1.230 1.00 0.00 C HETATM 58 O15 UNL 1 -0.366 7.185 2.471 1.00 0.00 O HETATM 59 O16 UNL 1 -0.962 8.452 0.689 1.00 0.00 O HETATM 60 C40 UNL 1 2.958 1.322 -1.138 1.00 0.00 C HETATM 61 H1 UNL 1 9.327 0.938 0.852 1.00 0.00 H HETATM 62 H2 UNL 1 6.597 -0.798 -0.183 1.00 0.00 H HETATM 63 H3 UNL 1 5.986 0.827 -0.791 1.00 0.00 H HETATM 64 H4 UNL 1 4.686 1.071 1.343 1.00 0.00 H HETATM 65 H5 UNL 1 5.293 -0.596 1.819 1.00 0.00 H HETATM 66 H6 UNL 1 1.242 -0.958 -1.784 1.00 0.00 H HETATM 67 H7 UNL 1 3.320 -3.603 1.806 1.00 0.00 H HETATM 68 H8 UNL 1 4.361 -2.250 2.473 1.00 0.00 H HETATM 69 H9 UNL 1 6.043 -5.323 1.674 1.00 0.00 H HETATM 70 H10 UNL 1 1.768 -4.081 -1.123 1.00 0.00 H HETATM 71 H11 UNL 1 1.930 -4.150 0.578 1.00 0.00 H HETATM 72 H12 UNL 1 -0.209 -1.851 1.615 1.00 0.00 H HETATM 73 H13 UNL 1 -3.237 -4.938 -1.682 1.00 0.00 H HETATM 74 H14 UNL 1 -4.120 -4.126 -0.378 1.00 0.00 H HETATM 75 H15 UNL 1 -5.592 -2.462 -3.285 1.00 0.00 H HETATM 76 H16 UNL 1 0.356 -4.800 -2.402 1.00 0.00 H HETATM 77 H17 UNL 1 -1.456 -5.024 -2.648 1.00 0.00 H HETATM 78 H18 UNL 1 -0.404 -7.145 -2.009 1.00 0.00 H HETATM 79 H19 UNL 1 -1.508 -6.598 -0.751 1.00 0.00 H HETATM 80 H20 UNL 1 0.937 -6.094 1.777 1.00 0.00 H HETATM 81 H21 UNL 1 -4.067 -2.268 0.682 1.00 0.00 H HETATM 82 H22 UNL 1 -3.279 -2.010 2.162 1.00 0.00 H HETATM 83 H23 UNL 1 -1.110 0.331 1.291 1.00 0.00 H HETATM 84 H24 UNL 1 -4.477 3.542 -0.333 1.00 0.00 H HETATM 85 H25 UNL 1 -5.722 2.344 -0.783 1.00 0.00 H HETATM 86 H26 UNL 1 -4.389 4.342 -3.647 1.00 0.00 H HETATM 87 H27 UNL 1 -6.066 0.335 -0.979 1.00 0.00 H HETATM 88 H28 UNL 1 -5.456 -1.308 -0.489 1.00 0.00 H HETATM 89 H29 UNL 1 -6.672 0.918 1.306 1.00 0.00 H HETATM 90 H30 UNL 1 -7.484 -0.529 0.690 1.00 0.00 H HETATM 91 H31 UNL 1 -6.410 -2.467 3.444 1.00 0.00 H HETATM 92 H32 UNL 1 -1.951 3.625 0.864 1.00 0.00 H HETATM 93 H33 UNL 1 -2.149 3.562 -0.845 1.00 0.00 H HETATM 94 H34 UNL 1 0.042 1.052 -1.466 1.00 0.00 H HETATM 95 H35 UNL 1 2.943 4.553 1.457 1.00 0.00 H HETATM 96 H36 UNL 1 3.893 3.200 0.863 1.00 0.00 H HETATM 97 H37 UNL 1 5.313 6.158 -1.029 1.00 0.00 H HETATM 98 H38 UNL 1 -0.516 4.613 1.921 1.00 0.00 H HETATM 99 H39 UNL 1 1.138 5.216 1.894 1.00 0.00 H HETATM 100 H40 UNL 1 0.697 6.411 -0.260 1.00 0.00 H HETATM 101 H41 UNL 1 -0.977 5.828 -0.304 1.00 0.00 H HETATM 102 H42 UNL 1 -0.399 8.961 0.017 1.00 0.00 H HETATM 103 H43 UNL 1 3.869 1.814 -0.680 1.00 0.00 H HETATM 104 H44 UNL 1 3.218 1.492 -2.188 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 4 CONECT 3 61 CONECT 4 5 62 63 CONECT 5 6 64 65 CONECT 6 7 7 10 CONECT 7 8 60 CONECT 8 9 66 CONECT 9 10 10 15 CONECT 10 11 CONECT 11 12 67 68 CONECT 12 13 13 14 CONECT 14 69 CONECT 15 16 70 71 CONECT 16 17 24 24 CONECT 17 18 72 CONECT 18 19 19 30 CONECT 19 20 24 CONECT 20 21 73 74 CONECT 21 22 22 23 CONECT 23 75 CONECT 24 25 CONECT 25 26 76 77 CONECT 26 27 78 79 CONECT 27 28 28 29 CONECT 29 80 CONECT 30 31 81 82 CONECT 31 32 39 39 CONECT 32 33 83 CONECT 33 34 34 45 CONECT 34 35 39 CONECT 35 36 84 85 CONECT 36 37 37 38 CONECT 38 86 CONECT 39 40 CONECT 40 41 87 88 CONECT 41 42 89 90 CONECT 42 43 43 44 CONECT 44 91 CONECT 45 46 92 93 CONECT 46 47 54 54 CONECT 47 48 94 CONECT 48 49 49 60 CONECT 49 50 54 CONECT 50 51 95 96 CONECT 51 52 52 53 CONECT 53 97 CONECT 54 55 CONECT 55 56 98 99 CONECT 56 57 100 101 CONECT 57 58 58 59 CONECT 59 102 CONECT 60 103 104 END