COMPND HMDB0302317 HETATM 1 C1 UNL 1 -8.080 0.650 -1.058 1.00 0.00 C HETATM 2 O1 UNL 1 -7.779 -0.297 -2.064 1.00 0.00 O HETATM 3 C2 UNL 1 -6.848 -1.300 -1.772 1.00 0.00 C HETATM 4 C3 UNL 1 -6.231 -1.379 -0.544 1.00 0.00 C HETATM 5 C4 UNL 1 -5.300 -2.356 -0.206 1.00 0.00 C HETATM 6 C5 UNL 1 -4.705 -2.339 1.140 1.00 0.00 C HETATM 7 O2 UNL 1 -3.349 -2.577 1.072 1.00 0.00 O HETATM 8 C6 UNL 1 -4.928 -1.038 1.876 1.00 0.00 C HETATM 9 C7 UNL 1 -4.223 -1.226 3.227 1.00 0.00 C HETATM 10 O3 UNL 1 -4.333 -0.122 4.016 1.00 0.00 O HETATM 11 C8 UNL 1 -4.470 0.163 1.164 1.00 0.00 C HETATM 12 C9 UNL 1 -3.637 0.079 0.074 1.00 0.00 C HETATM 13 C10 UNL 1 -3.210 1.226 -0.583 1.00 0.00 C HETATM 14 C11 UNL 1 -2.299 1.124 -1.753 1.00 0.00 C HETATM 15 C12 UNL 1 -0.834 1.181 -1.345 1.00 0.00 C HETATM 16 C13 UNL 1 -0.510 2.479 -0.648 1.00 0.00 C HETATM 17 O4 UNL 1 0.884 2.610 -0.928 1.00 0.00 O HETATM 18 C14 UNL 1 1.052 2.230 -2.277 1.00 0.00 C HETATM 19 O5 UNL 1 1.940 2.745 -2.997 1.00 0.00 O HETATM 20 C15 UNL 1 0.030 1.200 -2.565 1.00 0.00 C HETATM 21 C16 UNL 1 0.669 -0.138 -2.884 1.00 0.00 C HETATM 22 C17 UNL 1 1.536 -0.667 -1.843 1.00 0.00 C HETATM 23 C18 UNL 1 1.070 -1.549 -0.898 1.00 0.00 C HETATM 24 C19 UNL 1 1.890 -2.034 0.109 1.00 0.00 C HETATM 25 O6 UNL 1 1.357 -2.916 1.025 1.00 0.00 O HETATM 26 C20 UNL 1 0.018 -3.319 0.956 1.00 0.00 C HETATM 27 C21 UNL 1 3.215 -1.621 0.165 1.00 0.00 C HETATM 28 O7 UNL 1 3.962 -2.157 1.204 1.00 0.00 O HETATM 29 C22 UNL 1 3.717 -0.743 -0.759 1.00 0.00 C HETATM 30 C23 UNL 1 5.110 -0.301 -0.669 1.00 0.00 C HETATM 31 C24 UNL 1 5.530 0.454 -1.922 1.00 0.00 C HETATM 32 O8 UNL 1 5.429 -0.292 -3.068 1.00 0.00 O HETATM 33 C25 UNL 1 5.317 0.694 0.473 1.00 0.00 C HETATM 34 O9 UNL 1 4.991 0.161 1.713 1.00 0.00 O HETATM 35 C26 UNL 1 6.780 0.997 0.506 1.00 0.00 C HETATM 36 C27 UNL 1 7.284 2.191 0.041 1.00 0.00 C HETATM 37 C28 UNL 1 8.642 2.443 0.085 1.00 0.00 C HETATM 38 C29 UNL 1 9.515 1.504 0.594 1.00 0.00 C HETATM 39 O10 UNL 1 10.867 1.737 0.646 1.00 0.00 O HETATM 40 C30 UNL 1 9.037 0.289 1.071 1.00 0.00 C HETATM 41 O11 UNL 1 9.918 -0.663 1.587 1.00 0.00 O HETATM 42 C31 UNL 1 9.343 -1.890 2.058 1.00 0.00 C HETATM 43 C32 UNL 1 7.679 0.080 1.008 1.00 0.00 C HETATM 44 C33 UNL 1 2.861 -0.285 -1.747 1.00 0.00 C HETATM 45 C34 UNL 1 -3.625 2.456 -0.143 1.00 0.00 C HETATM 46 C35 UNL 1 -4.461 2.568 0.947 1.00 0.00 C HETATM 47 O12 UNL 1 -4.866 3.846 1.373 1.00 0.00 O HETATM 48 C36 UNL 1 -4.410 4.985 0.675 1.00 0.00 C HETATM 49 C37 UNL 1 -4.882 1.434 1.597 1.00 0.00 C HETATM 50 O13 UNL 1 -5.726 1.563 2.693 1.00 0.00 O HETATM 51 C38 UNL 1 -5.001 -3.279 -1.173 1.00 0.00 C HETATM 52 C39 UNL 1 -5.597 -3.249 -2.440 1.00 0.00 C HETATM 53 C40 UNL 1 -6.515 -2.259 -2.726 1.00 0.00 C HETATM 54 O14 UNL 1 -7.133 -2.181 -3.959 1.00 0.00 O HETATM 55 H1 UNL 1 -7.146 1.242 -0.830 1.00 0.00 H HETATM 56 H2 UNL 1 -8.860 1.368 -1.383 1.00 0.00 H HETATM 57 H3 UNL 1 -8.365 0.152 -0.121 1.00 0.00 H HETATM 58 H4 UNL 1 -6.516 -0.621 0.189 1.00 0.00 H HETATM 59 H5 UNL 1 -5.169 -3.182 1.735 1.00 0.00 H HETATM 60 H6 UNL 1 -3.108 -3.164 0.339 1.00 0.00 H HETATM 61 H7 UNL 1 -5.998 -0.883 2.144 1.00 0.00 H HETATM 62 H8 UNL 1 -4.768 -2.081 3.708 1.00 0.00 H HETATM 63 H9 UNL 1 -3.193 -1.587 3.045 1.00 0.00 H HETATM 64 H10 UNL 1 -4.901 -0.297 4.806 1.00 0.00 H HETATM 65 H11 UNL 1 -3.276 -0.869 -0.334 1.00 0.00 H HETATM 66 H12 UNL 1 -2.443 0.157 -2.278 1.00 0.00 H HETATM 67 H13 UNL 1 -2.465 1.935 -2.462 1.00 0.00 H HETATM 68 H14 UNL 1 -0.575 0.337 -0.670 1.00 0.00 H HETATM 69 H15 UNL 1 -0.757 2.512 0.407 1.00 0.00 H HETATM 70 H16 UNL 1 -1.028 3.297 -1.201 1.00 0.00 H HETATM 71 H17 UNL 1 -0.555 1.564 -3.450 1.00 0.00 H HETATM 72 H18 UNL 1 1.188 -0.002 -3.865 1.00 0.00 H HETATM 73 H19 UNL 1 -0.192 -0.821 -3.133 1.00 0.00 H HETATM 74 H20 UNL 1 0.048 -1.907 -0.907 1.00 0.00 H HETATM 75 H21 UNL 1 -0.232 -3.974 1.828 1.00 0.00 H HETATM 76 H22 UNL 1 -0.631 -2.406 0.963 1.00 0.00 H HETATM 77 H23 UNL 1 -0.203 -3.852 0.018 1.00 0.00 H HETATM 78 H24 UNL 1 3.606 -2.802 1.888 1.00 0.00 H HETATM 79 H25 UNL 1 5.775 -1.152 -0.542 1.00 0.00 H HETATM 80 H26 UNL 1 4.940 1.367 -2.003 1.00 0.00 H HETATM 81 H27 UNL 1 6.600 0.776 -1.847 1.00 0.00 H HETATM 82 H28 UNL 1 5.238 0.209 -3.876 1.00 0.00 H HETATM 83 H29 UNL 1 4.763 1.631 0.252 1.00 0.00 H HETATM 84 H30 UNL 1 5.100 0.895 2.367 1.00 0.00 H HETATM 85 H31 UNL 1 6.594 2.936 -0.363 1.00 0.00 H HETATM 86 H32 UNL 1 9.037 3.401 -0.288 1.00 0.00 H HETATM 87 H33 UNL 1 11.518 1.060 1.016 1.00 0.00 H HETATM 88 H34 UNL 1 10.107 -2.569 2.453 1.00 0.00 H HETATM 89 H35 UNL 1 8.582 -1.627 2.835 1.00 0.00 H HETATM 90 H36 UNL 1 8.782 -2.314 1.197 1.00 0.00 H HETATM 91 H37 UNL 1 7.268 -0.862 1.372 1.00 0.00 H HETATM 92 H38 UNL 1 3.226 0.394 -2.480 1.00 0.00 H HETATM 93 H39 UNL 1 -3.307 3.383 -0.651 1.00 0.00 H HETATM 94 H40 UNL 1 -4.877 5.906 1.028 1.00 0.00 H HETATM 95 H41 UNL 1 -4.637 4.911 -0.427 1.00 0.00 H HETATM 96 H42 UNL 1 -3.290 5.083 0.720 1.00 0.00 H HETATM 97 H43 UNL 1 -6.025 2.474 3.010 1.00 0.00 H HETATM 98 H44 UNL 1 -4.282 -4.077 -0.967 1.00 0.00 H HETATM 99 H45 UNL 1 -5.324 -4.010 -3.178 1.00 0.00 H HETATM 100 H46 UNL 1 -6.933 -2.843 -4.685 1.00 0.00 H CONECT 1 2 55 56 57 CONECT 2 3 CONECT 3 4 4 53 CONECT 4 5 58 CONECT 5 6 51 51 CONECT 6 7 8 59 CONECT 7 60 CONECT 8 9 11 61 CONECT 9 10 62 63 CONECT 10 64 CONECT 11 12 12 49 CONECT 12 13 65 CONECT 13 14 45 45 CONECT 14 15 66 67 CONECT 15 16 20 68 CONECT 16 17 69 70 CONECT 17 18 CONECT 18 19 19 20 CONECT 20 21 71 CONECT 21 22 72 73 CONECT 22 23 23 44 CONECT 23 24 74 CONECT 24 25 27 27 CONECT 25 26 CONECT 26 75 76 77 CONECT 27 28 29 CONECT 28 78 CONECT 29 30 44 44 CONECT 30 31 33 79 CONECT 31 32 80 81 CONECT 32 82 CONECT 33 34 35 83 CONECT 34 84 CONECT 35 36 36 43 CONECT 36 37 85 CONECT 37 38 38 86 CONECT 38 39 40 CONECT 39 87 CONECT 40 41 43 43 CONECT 41 42 CONECT 42 88 89 90 CONECT 43 91 CONECT 44 92 CONECT 45 46 93 CONECT 46 47 49 49 CONECT 47 48 CONECT 48 94 95 96 CONECT 49 50 CONECT 50 97 CONECT 51 52 98 CONECT 52 53 53 99 CONECT 53 54 CONECT 54 100 END