COMPND HMDB0294587 HETATM 1 C1 UNL 1 12.774 0.391 2.417 1.00 0.00 C HETATM 2 C2 UNL 1 12.972 1.684 1.663 1.00 0.00 C HETATM 3 C3 UNL 1 11.778 2.005 0.871 1.00 0.00 C HETATM 4 C4 UNL 1 10.729 1.202 0.888 1.00 0.00 C HETATM 5 C5 UNL 1 9.524 1.538 0.080 1.00 0.00 C HETATM 6 C6 UNL 1 9.306 0.396 -0.893 1.00 0.00 C HETATM 7 O1 UNL 1 10.415 0.259 -1.706 1.00 0.00 O HETATM 8 C7 UNL 1 8.057 0.579 -1.668 1.00 0.00 C HETATM 9 C8 UNL 1 7.226 -0.354 -2.038 1.00 0.00 C HETATM 10 C9 UNL 1 6.007 -0.029 -2.814 1.00 0.00 C HETATM 11 C10 UNL 1 5.138 -0.929 -3.212 1.00 0.00 C HETATM 12 C11 UNL 1 3.914 -0.688 -3.974 1.00 0.00 C HETATM 13 C12 UNL 1 3.622 0.752 -4.145 1.00 0.00 C HETATM 14 C13 UNL 1 3.064 1.559 -3.076 1.00 0.00 C HETATM 15 C14 UNL 1 3.504 1.729 -1.716 1.00 0.00 C HETATM 16 C15 UNL 1 3.494 0.695 -0.672 1.00 0.00 C HETATM 17 C16 UNL 1 2.211 0.111 -0.220 1.00 0.00 C HETATM 18 C17 UNL 1 1.352 -0.625 -1.166 1.00 0.00 C HETATM 19 C18 UNL 1 0.137 -1.102 -0.382 1.00 0.00 C HETATM 20 O2 UNL 1 0.330 -1.885 0.575 1.00 0.00 O HETATM 21 O3 UNL 1 -1.087 -0.645 -0.769 1.00 0.00 O HETATM 22 C19 UNL 1 -2.314 -0.989 -0.121 1.00 0.00 C HETATM 23 C20 UNL 1 -2.343 -0.472 1.245 1.00 0.00 C HETATM 24 O4 UNL 1 -1.338 -0.921 2.111 1.00 0.00 O HETATM 25 C21 UNL 1 -3.677 -0.519 1.923 1.00 0.00 C HETATM 26 O5 UNL 1 -4.732 -0.153 1.134 1.00 0.00 O HETATM 27 C22 UNL 1 -5.358 -0.871 0.168 1.00 0.00 C HETATM 28 O6 UNL 1 -5.018 -2.041 -0.093 1.00 0.00 O HETATM 29 C23 UNL 1 -6.489 -0.203 -0.582 1.00 0.00 C HETATM 30 C24 UNL 1 -7.772 -0.422 0.169 1.00 0.00 C HETATM 31 C25 UNL 1 -7.715 0.148 1.566 1.00 0.00 C HETATM 32 C26 UNL 1 -8.978 -0.038 2.356 1.00 0.00 C HETATM 33 C27 UNL 1 -10.177 0.652 1.694 1.00 0.00 C HETATM 34 C28 UNL 1 -11.423 0.447 2.482 1.00 0.00 C HETATM 35 C29 UNL 1 -11.935 -0.910 2.701 1.00 0.00 C HETATM 36 C30 UNL 1 -12.375 -1.640 1.502 1.00 0.00 C HETATM 37 C31 UNL 1 -11.385 -1.965 0.441 1.00 0.00 C HETATM 38 H1 UNL 1 13.669 0.204 3.063 1.00 0.00 H HETATM 39 H2 UNL 1 11.925 0.472 3.149 1.00 0.00 H HETATM 40 H3 UNL 1 12.654 -0.429 1.701 1.00 0.00 H HETATM 41 H4 UNL 1 13.841 1.519 0.983 1.00 0.00 H HETATM 42 H5 UNL 1 13.170 2.533 2.356 1.00 0.00 H HETATM 43 H6 UNL 1 11.725 2.910 0.250 1.00 0.00 H HETATM 44 H7 UNL 1 10.773 0.310 1.495 1.00 0.00 H HETATM 45 H8 UNL 1 8.639 1.646 0.735 1.00 0.00 H HETATM 46 H9 UNL 1 9.714 2.457 -0.510 1.00 0.00 H HETATM 47 H10 UNL 1 9.192 -0.519 -0.283 1.00 0.00 H HETATM 48 H11 UNL 1 10.763 1.178 -1.880 1.00 0.00 H HETATM 49 H12 UNL 1 7.796 1.595 -1.967 1.00 0.00 H HETATM 50 H13 UNL 1 7.439 -1.374 -1.770 1.00 0.00 H HETATM 51 H14 UNL 1 5.839 0.995 -3.091 1.00 0.00 H HETATM 52 H15 UNL 1 5.414 -1.965 -2.911 1.00 0.00 H HETATM 53 H16 UNL 1 3.073 -1.225 -3.474 1.00 0.00 H HETATM 54 H17 UNL 1 3.953 -1.187 -4.994 1.00 0.00 H HETATM 55 H18 UNL 1 2.859 0.785 -5.018 1.00 0.00 H HETATM 56 H19 UNL 1 4.535 1.250 -4.635 1.00 0.00 H HETATM 57 H20 UNL 1 1.918 1.491 -3.172 1.00 0.00 H HETATM 58 H21 UNL 1 3.142 2.675 -3.541 1.00 0.00 H HETATM 59 H22 UNL 1 4.515 2.290 -1.693 1.00 0.00 H HETATM 60 H23 UNL 1 2.834 2.583 -1.250 1.00 0.00 H HETATM 61 H24 UNL 1 4.215 -0.144 -0.757 1.00 0.00 H HETATM 62 H25 UNL 1 3.891 1.250 0.289 1.00 0.00 H HETATM 63 H26 UNL 1 1.576 0.959 0.209 1.00 0.00 H HETATM 64 H27 UNL 1 2.347 -0.551 0.685 1.00 0.00 H HETATM 65 H28 UNL 1 0.955 -0.120 -2.025 1.00 0.00 H HETATM 66 H29 UNL 1 1.807 -1.581 -1.527 1.00 0.00 H HETATM 67 H30 UNL 1 -3.102 -0.489 -0.760 1.00 0.00 H HETATM 68 H31 UNL 1 -2.376 -2.091 -0.206 1.00 0.00 H HETATM 69 H32 UNL 1 -2.055 0.660 1.143 1.00 0.00 H HETATM 70 H33 UNL 1 -1.788 -1.584 2.708 1.00 0.00 H HETATM 71 H34 UNL 1 -3.836 -1.533 2.407 1.00 0.00 H HETATM 72 H35 UNL 1 -3.608 0.248 2.760 1.00 0.00 H HETATM 73 H36 UNL 1 -6.595 -0.718 -1.562 1.00 0.00 H HETATM 74 H37 UNL 1 -6.209 0.837 -0.725 1.00 0.00 H HETATM 75 H38 UNL 1 -8.586 0.015 -0.425 1.00 0.00 H HETATM 76 H39 UNL 1 -7.949 -1.499 0.237 1.00 0.00 H HETATM 77 H40 UNL 1 -7.618 1.265 1.416 1.00 0.00 H HETATM 78 H41 UNL 1 -6.826 -0.167 2.120 1.00 0.00 H HETATM 79 H42 UNL 1 -8.784 0.455 3.349 1.00 0.00 H HETATM 80 H43 UNL 1 -9.262 -1.060 2.578 1.00 0.00 H HETATM 81 H44 UNL 1 -10.260 0.309 0.682 1.00 0.00 H HETATM 82 H45 UNL 1 -9.873 1.750 1.717 1.00 0.00 H HETATM 83 H46 UNL 1 -12.200 1.122 2.026 1.00 0.00 H HETATM 84 H47 UNL 1 -11.184 0.870 3.523 1.00 0.00 H HETATM 85 H48 UNL 1 -11.182 -1.578 3.223 1.00 0.00 H HETATM 86 H49 UNL 1 -12.783 -0.905 3.468 1.00 0.00 H HETATM 87 H50 UNL 1 -13.258 -1.135 0.994 1.00 0.00 H HETATM 88 H51 UNL 1 -12.839 -2.624 1.830 1.00 0.00 H HETATM 89 H52 UNL 1 -11.592 -3.025 0.026 1.00 0.00 H HETATM 90 H53 UNL 1 -11.512 -1.255 -0.414 1.00 0.00 H HETATM 91 H54 UNL 1 -10.340 -1.997 0.729 1.00 0.00 H CONECT 1 2 38 39 40 CONECT 2 3 41 42 CONECT 3 4 4 43 CONECT 4 5 44 CONECT 5 6 45 46 CONECT 6 7 8 47 CONECT 7 48 CONECT 8 9 9 49 CONECT 9 10 50 CONECT 10 11 11 51 CONECT 11 12 52 CONECT 12 13 53 54 CONECT 13 14 55 56 CONECT 14 15 57 58 CONECT 15 16 59 60 CONECT 16 17 61 62 CONECT 17 18 63 64 CONECT 18 19 65 66 CONECT 19 20 20 21 CONECT 21 22 CONECT 22 23 67 68 CONECT 23 24 25 69 CONECT 24 70 CONECT 25 26 71 72 CONECT 26 27 CONECT 27 28 28 29 CONECT 29 30 73 74 CONECT 30 31 75 76 CONECT 31 32 77 78 CONECT 32 33 79 80 CONECT 33 34 81 82 CONECT 34 35 83 84 CONECT 35 36 85 86 CONECT 36 37 87 88 CONECT 37 89 90 91 END