COMPND HMDB0010332 HETATM 1 C1 UNL 1 1.618 9.452 -0.774 1.00 0.00 C HETATM 2 C2 UNL 1 0.791 8.644 -1.360 1.00 0.00 C HETATM 3 C3 UNL 1 0.779 7.218 -1.073 1.00 0.00 C HETATM 4 C4 UNL 1 -0.035 6.336 -1.643 1.00 0.00 C HETATM 5 C5 UNL 1 -1.082 6.602 -2.667 1.00 0.00 C HETATM 6 C6 UNL 1 0.215 4.983 -1.122 1.00 0.00 C HETATM 7 C7 UNL 1 -0.359 3.875 -1.497 1.00 0.00 C HETATM 8 C8 UNL 1 -0.055 2.588 -0.907 1.00 0.00 C HETATM 9 N1 UNL 1 -0.516 2.179 0.292 1.00 0.00 N HETATM 10 C9 UNL 1 -0.119 0.947 0.569 1.00 0.00 C HETATM 11 C10 UNL 1 -0.462 0.050 1.651 1.00 0.00 C HETATM 12 C11 UNL 1 -1.780 -0.618 1.684 1.00 0.00 C HETATM 13 N2 UNL 1 -2.237 -1.771 1.153 1.00 0.00 N HETATM 14 C12 UNL 1 -3.478 -2.038 1.503 1.00 0.00 C HETATM 15 C13 UNL 1 -4.504 -3.011 1.171 1.00 0.00 C HETATM 16 C14 UNL 1 -5.044 -3.086 -0.032 1.00 0.00 C HETATM 17 N3 UNL 1 -4.639 -2.214 -1.090 1.00 0.00 N HETATM 18 C15 UNL 1 -5.564 -2.493 -2.164 1.00 0.00 C HETATM 19 O1 UNL 1 -5.531 -1.924 -3.262 1.00 0.00 O HETATM 20 C16 UNL 1 -6.497 -3.524 -1.714 1.00 0.00 C HETATM 21 C17 UNL 1 -7.601 -4.019 -2.582 1.00 0.00 C HETATM 22 C18 UNL 1 -6.194 -3.870 -0.477 1.00 0.00 C HETATM 23 C19 UNL 1 -6.963 -4.839 0.334 1.00 0.00 C HETATM 24 C20 UNL 1 -6.663 -5.174 1.500 1.00 0.00 C HETATM 25 C21 UNL 1 -3.875 -0.963 2.338 1.00 0.00 C HETATM 26 C22 UNL 1 -5.217 -0.842 3.009 1.00 0.00 C HETATM 27 C23 UNL 1 -2.838 -0.082 2.448 1.00 0.00 C HETATM 28 C24 UNL 1 -2.891 1.267 3.077 1.00 0.00 C HETATM 29 C25 UNL 1 -3.899 2.064 2.271 1.00 0.00 C HETATM 30 C26 UNL 1 -3.708 2.119 0.845 1.00 0.00 C HETATM 31 O2 UNL 1 -3.846 3.246 0.259 1.00 0.00 O HETATM 32 O3 UNL 1 -3.385 1.064 0.006 1.00 0.00 O HETATM 33 C27 UNL 1 0.663 0.544 -0.529 1.00 0.00 C HETATM 34 C28 UNL 1 1.436 -0.774 -0.524 1.00 0.00 C HETATM 35 C29 UNL 1 2.680 -0.500 0.340 1.00 0.00 C HETATM 36 C30 UNL 1 3.487 -1.673 0.648 1.00 0.00 C HETATM 37 O4 UNL 1 2.903 -2.611 1.298 1.00 0.00 O HETATM 38 O5 UNL 1 4.828 -1.870 0.315 1.00 0.00 O HETATM 39 C31 UNL 1 5.482 -3.053 0.724 1.00 0.00 C HETATM 40 C32 UNL 1 6.736 -2.779 1.492 1.00 0.00 C HETATM 41 O6 UNL 1 6.811 -3.334 2.733 1.00 0.00 O HETATM 42 C33 UNL 1 7.968 -3.139 0.637 1.00 0.00 C HETATM 43 O7 UNL 1 9.022 -2.408 1.105 1.00 0.00 O HETATM 44 C34 UNL 1 7.611 -2.677 -0.761 1.00 0.00 C HETATM 45 C35 UNL 1 8.765 -2.568 -1.663 1.00 0.00 C HETATM 46 O8 UNL 1 9.774 -1.906 -1.331 1.00 0.00 O HETATM 47 O9 UNL 1 8.781 -3.193 -2.907 1.00 0.00 O HETATM 48 O10 UNL 1 6.646 -3.469 -1.355 1.00 0.00 O HETATM 49 C36 UNL 1 5.701 -3.943 -0.480 1.00 0.00 C HETATM 50 O11 UNL 1 6.000 -5.257 -0.107 1.00 0.00 O HETATM 51 C37 UNL 1 0.694 1.542 -1.418 1.00 0.00 C HETATM 52 C38 UNL 1 1.415 1.577 -2.711 1.00 0.00 C HETATM 53 N4 UNL 1 1.268 5.127 -0.170 1.00 0.00 N HETATM 54 C39 UNL 1 1.621 6.507 -0.135 1.00 0.00 C HETATM 55 O12 UNL 1 2.522 7.030 0.593 1.00 0.00 O HETATM 56 H1 UNL 1 2.357 9.209 -0.042 1.00 0.00 H HETATM 57 H2 UNL 1 1.587 10.522 -1.032 1.00 0.00 H HETATM 58 H3 UNL 1 0.079 9.034 -2.092 1.00 0.00 H HETATM 59 H4 UNL 1 -2.075 6.322 -2.202 1.00 0.00 H HETATM 60 H5 UNL 1 -0.878 5.956 -3.535 1.00 0.00 H HETATM 61 H6 UNL 1 -1.098 7.667 -2.986 1.00 0.00 H HETATM 62 H7 UNL 1 -1.111 3.923 -2.292 1.00 0.00 H HETATM 63 H8 UNL 1 -1.092 2.803 0.905 1.00 0.00 H HETATM 64 H9 UNL 1 -0.281 0.612 2.603 1.00 0.00 H HETATM 65 H10 UNL 1 0.280 -0.810 1.739 1.00 0.00 H HETATM 66 H11 UNL 1 -1.678 -2.412 0.527 1.00 0.00 H HETATM 67 H12 UNL 1 -4.838 -3.687 1.926 1.00 0.00 H HETATM 68 H13 UNL 1 -3.841 -1.539 -1.062 1.00 0.00 H HETATM 69 H14 UNL 1 -7.126 -4.363 -3.542 1.00 0.00 H HETATM 70 H15 UNL 1 -8.307 -3.207 -2.864 1.00 0.00 H HETATM 71 H16 UNL 1 -8.187 -4.822 -2.133 1.00 0.00 H HETATM 72 H17 UNL 1 -7.861 -5.235 -0.190 1.00 0.00 H HETATM 73 H18 UNL 1 -7.736 -6.057 1.664 1.00 0.00 H HETATM 74 H19 UNL 1 -6.427 -5.441 2.424 1.00 0.00 H HETATM 75 H20 UNL 1 -5.982 -0.380 2.374 1.00 0.00 H HETATM 76 H21 UNL 1 -5.057 -0.296 3.956 1.00 0.00 H HETATM 77 H22 UNL 1 -5.512 -1.891 3.304 1.00 0.00 H HETATM 78 H23 UNL 1 -3.264 1.123 4.117 1.00 0.00 H HETATM 79 H24 UNL 1 -1.890 1.758 3.058 1.00 0.00 H HETATM 80 H25 UNL 1 -3.888 3.153 2.657 1.00 0.00 H HETATM 81 H26 UNL 1 -4.915 1.698 2.510 1.00 0.00 H HETATM 82 H27 UNL 1 -3.992 0.835 -0.780 1.00 0.00 H HETATM 83 H28 UNL 1 1.764 -0.958 -1.533 1.00 0.00 H HETATM 84 H29 UNL 1 0.824 -1.597 -0.162 1.00 0.00 H HETATM 85 H30 UNL 1 2.355 0.026 1.244 1.00 0.00 H HETATM 86 H31 UNL 1 3.313 0.268 -0.240 1.00 0.00 H HETATM 87 H32 UNL 1 4.773 -3.634 1.359 1.00 0.00 H HETATM 88 H33 UNL 1 6.827 -1.648 1.611 1.00 0.00 H HETATM 89 H34 UNL 1 6.081 -3.950 2.918 1.00 0.00 H HETATM 90 H35 UNL 1 8.125 -4.228 0.728 1.00 0.00 H HETATM 91 H36 UNL 1 9.891 -2.932 1.183 1.00 0.00 H HETATM 92 H37 UNL 1 7.113 -1.663 -0.621 1.00 0.00 H HETATM 93 H38 UNL 1 8.002 -2.953 -3.513 1.00 0.00 H HETATM 94 H39 UNL 1 4.738 -3.986 -1.018 1.00 0.00 H HETATM 95 H40 UNL 1 5.223 -5.787 0.169 1.00 0.00 H HETATM 96 H41 UNL 1 2.352 0.979 -2.648 1.00 0.00 H HETATM 97 H42 UNL 1 1.643 2.637 -2.913 1.00 0.00 H HETATM 98 H43 UNL 1 0.758 1.224 -3.525 1.00 0.00 H HETATM 99 H44 UNL 1 1.715 4.388 0.408 1.00 0.00 H CONECT 1 2 2 56 57 CONECT 2 3 58 CONECT 3 4 4 54 CONECT 4 5 6 CONECT 5 59 60 61 CONECT 6 7 7 53 CONECT 7 8 62 CONECT 8 9 51 51 CONECT 9 10 63 CONECT 10 11 33 33 CONECT 11 12 64 65 CONECT 12 13 27 27 CONECT 13 14 66 CONECT 14 15 25 25 CONECT 15 16 16 67 CONECT 16 17 22 CONECT 17 18 68 CONECT 18 19 19 20 CONECT 20 21 22 22 CONECT 21 69 70 71 CONECT 22 23 CONECT 23 24 24 72 CONECT 24 73 74 CONECT 25 26 27 CONECT 26 75 76 77 CONECT 27 28 CONECT 28 29 78 79 CONECT 29 30 80 81 CONECT 30 31 31 32 CONECT 32 82 CONECT 33 34 51 CONECT 34 35 83 84 CONECT 35 36 85 86 CONECT 36 37 37 38 CONECT 38 39 CONECT 39 40 49 87 CONECT 40 41 42 88 CONECT 41 89 CONECT 42 43 44 90 CONECT 43 91 CONECT 44 45 48 92 CONECT 45 46 46 47 CONECT 47 93 CONECT 48 49 CONECT 49 50 94 CONECT 50 95 CONECT 51 52 CONECT 52 96 97 98 CONECT 53 54 99 CONECT 54 55 55 END