COMPND HMDB0034104 HETATM 1 C1 UNL 1 -4.576 4.738 -4.284 1.00 0.00 C HETATM 2 O1 UNL 1 -5.644 3.822 -4.201 1.00 0.00 O HETATM 3 C2 UNL 1 -5.766 2.903 -3.159 1.00 0.00 C HETATM 4 C3 UNL 1 -6.851 2.019 -3.139 1.00 0.00 C HETATM 5 C4 UNL 1 -6.997 1.102 -2.125 1.00 0.00 C HETATM 6 C5 UNL 1 -6.083 1.020 -1.095 1.00 0.00 C HETATM 7 C6 UNL 1 -6.267 0.048 -0.041 1.00 0.00 C HETATM 8 C7 UNL 1 -5.666 -1.314 -0.262 1.00 0.00 C HETATM 9 C8 UNL 1 -4.198 -1.329 -0.431 1.00 0.00 C HETATM 10 C9 UNL 1 -3.331 -1.313 0.640 1.00 0.00 C HETATM 11 C10 UNL 1 -1.934 -1.365 0.482 1.00 0.00 C HETATM 12 O2 UNL 1 -1.188 -1.342 1.612 1.00 0.00 O HETATM 13 C11 UNL 1 -0.226 -0.406 1.977 1.00 0.00 C HETATM 14 C12 UNL 1 0.967 -0.884 2.500 1.00 0.00 C HETATM 15 C13 UNL 1 1.974 -0.014 2.882 1.00 0.00 C HETATM 16 C14 UNL 1 3.153 -0.501 3.595 1.00 0.00 C HETATM 17 C15 UNL 1 4.272 -1.106 2.862 1.00 0.00 C HETATM 18 C16 UNL 1 4.986 -0.333 1.850 1.00 0.00 C HETATM 19 C17 UNL 1 4.869 -0.584 0.488 1.00 0.00 C HETATM 20 C18 UNL 1 5.632 0.128 -0.405 1.00 0.00 C HETATM 21 O3 UNL 1 5.529 -0.118 -1.775 1.00 0.00 O HETATM 22 C19 UNL 1 4.620 -1.137 -2.178 1.00 0.00 C HETATM 23 C20 UNL 1 6.510 1.094 0.064 1.00 0.00 C HETATM 24 O4 UNL 1 7.270 1.796 -0.868 1.00 0.00 O HETATM 25 C21 UNL 1 8.180 2.808 -0.596 1.00 0.00 C HETATM 26 C22 UNL 1 6.637 1.357 1.404 1.00 0.00 C HETATM 27 C23 UNL 1 5.864 0.632 2.308 1.00 0.00 C HETATM 28 C24 UNL 1 5.969 0.853 3.759 1.00 0.00 C HETATM 29 C25 UNL 1 5.818 -0.385 4.547 1.00 0.00 C HETATM 30 N1 UNL 1 5.251 -1.525 3.911 1.00 0.00 N HETATM 31 C26 UNL 1 6.259 -2.323 3.242 1.00 0.00 C HETATM 32 C27 UNL 1 1.794 1.359 2.737 1.00 0.00 C HETATM 33 C28 UNL 1 0.603 1.804 2.216 1.00 0.00 C HETATM 34 C29 UNL 1 -0.414 0.935 1.834 1.00 0.00 C HETATM 35 O5 UNL 1 -1.573 1.448 1.326 1.00 0.00 O HETATM 36 C30 UNL 1 -1.383 -1.434 -0.768 1.00 0.00 C HETATM 37 O6 UNL 1 0.002 -1.491 -0.966 1.00 0.00 O HETATM 38 C31 UNL 1 0.430 -1.577 -2.332 1.00 0.00 C HETATM 39 C32 UNL 1 -2.256 -1.448 -1.848 1.00 0.00 C HETATM 40 C33 UNL 1 -3.627 -1.397 -1.684 1.00 0.00 C HETATM 41 C34 UNL 1 -4.560 -1.409 -2.835 1.00 0.00 C HETATM 42 C35 UNL 1 -5.778 -2.191 -2.533 1.00 0.00 C HETATM 43 N2 UNL 1 -6.356 -2.066 -1.271 1.00 0.00 N HETATM 44 C36 UNL 1 -6.933 -3.297 -0.776 1.00 0.00 C HETATM 45 C37 UNL 1 -5.023 1.879 -1.110 1.00 0.00 C HETATM 46 C38 UNL 1 -4.868 2.803 -2.123 1.00 0.00 C HETATM 47 H1 UNL 1 -4.617 5.451 -3.432 1.00 0.00 H HETATM 48 H2 UNL 1 -3.618 4.170 -4.122 1.00 0.00 H HETATM 49 H3 UNL 1 -4.556 5.271 -5.257 1.00 0.00 H HETATM 50 H4 UNL 1 -7.563 2.106 -3.969 1.00 0.00 H HETATM 51 H5 UNL 1 -7.865 0.425 -2.147 1.00 0.00 H HETATM 52 H6 UNL 1 -5.896 0.403 0.960 1.00 0.00 H HETATM 53 H7 UNL 1 -7.364 -0.096 0.098 1.00 0.00 H HETATM 54 H8 UNL 1 -5.859 -1.871 0.708 1.00 0.00 H HETATM 55 H9 UNL 1 -3.763 -1.259 1.636 1.00 0.00 H HETATM 56 H10 UNL 1 1.114 -1.962 2.610 1.00 0.00 H HETATM 57 H11 UNL 1 3.487 0.352 4.264 1.00 0.00 H HETATM 58 H12 UNL 1 2.777 -1.249 4.403 1.00 0.00 H HETATM 59 H13 UNL 1 3.943 -2.092 2.429 1.00 0.00 H HETATM 60 H14 UNL 1 4.157 -1.354 0.183 1.00 0.00 H HETATM 61 H15 UNL 1 4.852 -2.095 -1.644 1.00 0.00 H HETATM 62 H16 UNL 1 3.597 -0.879 -1.902 1.00 0.00 H HETATM 63 H17 UNL 1 4.744 -1.362 -3.246 1.00 0.00 H HETATM 64 H18 UNL 1 7.758 3.824 -0.717 1.00 0.00 H HETATM 65 H19 UNL 1 8.708 2.729 0.377 1.00 0.00 H HETATM 66 H20 UNL 1 8.996 2.729 -1.375 1.00 0.00 H HETATM 67 H21 UNL 1 7.308 2.099 1.800 1.00 0.00 H HETATM 68 H22 UNL 1 5.381 1.734 4.104 1.00 0.00 H HETATM 69 H23 UNL 1 7.043 1.211 3.913 1.00 0.00 H HETATM 70 H24 UNL 1 5.129 -0.143 5.418 1.00 0.00 H HETATM 71 H25 UNL 1 6.789 -0.678 5.013 1.00 0.00 H HETATM 72 H26 UNL 1 6.542 -3.206 3.859 1.00 0.00 H HETATM 73 H27 UNL 1 7.167 -1.680 3.036 1.00 0.00 H HETATM 74 H28 UNL 1 5.919 -2.695 2.276 1.00 0.00 H HETATM 75 H29 UNL 1 2.575 2.041 3.026 1.00 0.00 H HETATM 76 H30 UNL 1 0.453 2.880 2.101 1.00 0.00 H HETATM 77 H31 UNL 1 -1.704 2.459 1.222 1.00 0.00 H HETATM 78 H32 UNL 1 -0.125 -2.490 -2.718 1.00 0.00 H HETATM 79 H33 UNL 1 1.489 -1.797 -2.452 1.00 0.00 H HETATM 80 H34 UNL 1 0.046 -0.724 -2.900 1.00 0.00 H HETATM 81 H35 UNL 1 -1.858 -1.497 -2.858 1.00 0.00 H HETATM 82 H36 UNL 1 -4.004 -1.907 -3.683 1.00 0.00 H HETATM 83 H37 UNL 1 -4.737 -0.375 -3.222 1.00 0.00 H HETATM 84 H38 UNL 1 -6.538 -1.930 -3.330 1.00 0.00 H HETATM 85 H39 UNL 1 -5.550 -3.271 -2.760 1.00 0.00 H HETATM 86 H40 UNL 1 -8.040 -3.294 -0.866 1.00 0.00 H HETATM 87 H41 UNL 1 -6.552 -4.135 -1.413 1.00 0.00 H HETATM 88 H42 UNL 1 -6.592 -3.492 0.255 1.00 0.00 H HETATM 89 H43 UNL 1 -4.250 1.891 -0.338 1.00 0.00 H HETATM 90 H44 UNL 1 -4.016 3.498 -2.138 1.00 0.00 H CONECT 1 2 47 48 49 CONECT 2 3 CONECT 3 4 4 46 CONECT 4 5 50 CONECT 5 6 6 51 CONECT 6 7 45 CONECT 7 8 52 53 CONECT 8 9 43 54 CONECT 9 10 10 40 CONECT 10 11 55 CONECT 11 12 36 36 CONECT 12 13 CONECT 13 14 14 34 CONECT 14 15 56 CONECT 15 16 32 32 CONECT 16 17 57 58 CONECT 17 18 30 59 CONECT 18 19 19 27 CONECT 19 20 60 CONECT 20 21 23 23 CONECT 21 22 CONECT 22 61 62 63 CONECT 23 24 26 CONECT 24 25 CONECT 25 64 65 66 CONECT 26 27 27 67 CONECT 27 28 CONECT 28 29 68 69 CONECT 29 30 70 71 CONECT 30 31 CONECT 31 72 73 74 CONECT 32 33 75 CONECT 33 34 34 76 CONECT 34 35 CONECT 35 77 CONECT 36 37 39 CONECT 37 38 CONECT 38 78 79 80 CONECT 39 40 40 81 CONECT 40 41 CONECT 41 42 82 83 CONECT 42 43 84 85 CONECT 43 44 CONECT 44 86 87 88 CONECT 45 46 46 89 CONECT 46 90 END