COMPND HMDB0302169 HETATM 1 C1 UNL 1 -3.070 -0.525 3.494 1.00 0.00 C HETATM 2 C2 UNL 1 -2.646 -0.359 2.097 1.00 0.00 C HETATM 3 C3 UNL 1 -3.337 -0.193 0.893 1.00 0.00 C HETATM 4 C4 UNL 1 -4.639 -0.140 0.652 1.00 0.00 C HETATM 5 C5 UNL 1 -5.600 -0.276 1.726 1.00 0.00 C HETATM 6 C6 UNL 1 -6.893 -0.241 1.618 1.00 0.00 C HETATM 7 C7 UNL 1 -7.611 -0.408 2.974 1.00 0.00 C HETATM 8 C8 UNL 1 -7.683 -0.009 0.493 1.00 0.00 C HETATM 9 C9 UNL 1 -7.427 -0.330 -0.890 1.00 0.00 C HETATM 10 C10 UNL 1 -8.522 -0.899 -1.425 1.00 0.00 C HETATM 11 C11 UNL 1 -8.882 -1.426 -2.772 1.00 0.00 C HETATM 12 C12 UNL 1 -7.828 -1.023 -3.800 1.00 0.00 C HETATM 13 C13 UNL 1 -8.892 -2.932 -2.778 1.00 0.00 C HETATM 14 C14 UNL 1 -10.212 -0.900 -3.170 1.00 0.00 C HETATM 15 C15 UNL 1 -10.697 0.171 -2.227 1.00 0.00 C HETATM 16 O1 UNL 1 -12.015 0.486 -2.619 1.00 0.00 O HETATM 17 C16 UNL 1 -10.769 -0.247 -0.802 1.00 0.00 C HETATM 18 C17 UNL 1 -9.518 -0.998 -0.353 1.00 0.00 C HETATM 19 C18 UNL 1 -9.823 -2.397 0.120 1.00 0.00 C HETATM 20 O2 UNL 1 -9.048 -0.309 0.753 1.00 0.00 O HETATM 21 C19 UNL 1 -1.220 -0.413 1.962 1.00 0.00 C HETATM 22 C20 UNL 1 -0.670 -0.652 3.425 1.00 0.00 C HETATM 23 C21 UNL 1 0.930 -0.682 2.960 1.00 0.00 C HETATM 24 C22 UNL 1 1.137 -0.543 1.622 1.00 0.00 C HETATM 25 C23 UNL 1 2.462 -0.514 1.217 1.00 0.00 C HETATM 26 C24 UNL 1 3.454 -0.650 2.318 1.00 0.00 C HETATM 27 C25 UNL 1 2.745 -0.369 -0.182 1.00 0.00 C HETATM 28 C26 UNL 1 3.902 -0.379 -0.694 1.00 0.00 C HETATM 29 C27 UNL 1 5.105 -0.524 -0.060 1.00 0.00 C HETATM 30 C28 UNL 1 6.229 -0.558 -0.817 1.00 0.00 C HETATM 31 C29 UNL 1 6.064 -0.449 -2.281 1.00 0.00 C HETATM 32 C30 UNL 1 7.484 -0.695 -0.139 1.00 0.00 C HETATM 33 C31 UNL 1 8.359 0.079 -0.695 1.00 0.00 C HETATM 34 C32 UNL 1 9.301 1.034 -0.717 1.00 0.00 C HETATM 35 C33 UNL 1 8.849 2.379 -0.903 1.00 0.00 C HETATM 36 C34 UNL 1 8.291 2.568 -2.301 1.00 0.00 C HETATM 37 C35 UNL 1 7.848 2.871 0.114 1.00 0.00 C HETATM 38 C36 UNL 1 10.090 3.253 -0.763 1.00 0.00 C HETATM 39 C37 UNL 1 10.971 2.835 0.382 1.00 0.00 C HETATM 40 O3 UNL 1 10.504 3.433 1.588 1.00 0.00 O HETATM 41 C38 UNL 1 11.242 1.408 0.571 1.00 0.00 C HETATM 42 C39 UNL 1 10.600 0.503 -0.499 1.00 0.00 C HETATM 43 C40 UNL 1 10.728 -0.944 -0.100 1.00 0.00 C HETATM 44 O4 UNL 1 11.405 0.706 -1.646 1.00 0.00 O HETATM 45 H1 UNL 1 -3.854 0.257 3.746 1.00 0.00 H HETATM 46 H2 UNL 1 -3.460 -1.529 3.736 1.00 0.00 H HETATM 47 H3 UNL 1 -2.272 -0.191 4.242 1.00 0.00 H HETATM 48 H4 UNL 1 -2.753 -0.122 -0.056 1.00 0.00 H HETATM 49 H5 UNL 1 -4.953 -0.001 -0.354 1.00 0.00 H HETATM 50 H6 UNL 1 -5.173 -0.493 2.711 1.00 0.00 H HETATM 51 H7 UNL 1 -8.636 -0.107 2.891 1.00 0.00 H HETATM 52 H8 UNL 1 -7.106 0.326 3.677 1.00 0.00 H HETATM 53 H9 UNL 1 -7.444 -1.409 3.381 1.00 0.00 H HETATM 54 H10 UNL 1 -7.847 1.210 0.370 1.00 0.00 H HETATM 55 H11 UNL 1 -6.528 -0.185 -1.516 1.00 0.00 H HETATM 56 H12 UNL 1 -7.095 -1.878 -3.926 1.00 0.00 H HETATM 57 H13 UNL 1 -7.302 -0.149 -3.355 1.00 0.00 H HETATM 58 H14 UNL 1 -8.334 -0.761 -4.728 1.00 0.00 H HETATM 59 H15 UNL 1 -8.009 -3.329 -2.168 1.00 0.00 H HETATM 60 H16 UNL 1 -9.795 -3.399 -2.400 1.00 0.00 H HETATM 61 H17 UNL 1 -8.680 -3.355 -3.798 1.00 0.00 H HETATM 62 H18 UNL 1 -11.027 -1.666 -3.350 1.00 0.00 H HETATM 63 H19 UNL 1 -10.104 -0.439 -4.208 1.00 0.00 H HETATM 64 H20 UNL 1 -10.073 1.074 -2.389 1.00 0.00 H HETATM 65 H21 UNL 1 -12.353 1.249 -2.069 1.00 0.00 H HETATM 66 H22 UNL 1 -11.658 -0.838 -0.522 1.00 0.00 H HETATM 67 H23 UNL 1 -10.793 0.695 -0.201 1.00 0.00 H HETATM 68 H24 UNL 1 -8.986 -3.067 -0.075 1.00 0.00 H HETATM 69 H25 UNL 1 -10.763 -2.787 -0.348 1.00 0.00 H HETATM 70 H26 UNL 1 -10.034 -2.371 1.201 1.00 0.00 H HETATM 71 H27 UNL 1 -0.922 -0.300 1.079 1.00 0.00 H HETATM 72 H28 UNL 1 -0.397 -0.762 4.086 1.00 0.00 H HETATM 73 H29 UNL 1 1.326 -0.766 3.919 1.00 0.00 H HETATM 74 H30 UNL 1 0.481 -0.547 0.816 1.00 0.00 H HETATM 75 H31 UNL 1 4.076 -1.546 2.253 1.00 0.00 H HETATM 76 H32 UNL 1 2.920 -0.646 3.312 1.00 0.00 H HETATM 77 H33 UNL 1 3.966 0.366 2.309 1.00 0.00 H HETATM 78 H34 UNL 1 1.895 -0.207 -0.844 1.00 0.00 H HETATM 79 H35 UNL 1 3.903 -0.222 -1.830 1.00 0.00 H HETATM 80 H36 UNL 1 5.331 -0.605 0.979 1.00 0.00 H HETATM 81 H37 UNL 1 7.037 -0.573 -2.793 1.00 0.00 H HETATM 82 H38 UNL 1 5.419 -1.267 -2.716 1.00 0.00 H HETATM 83 H39 UNL 1 5.646 0.557 -2.560 1.00 0.00 H HETATM 84 H40 UNL 1 7.741 -1.281 0.687 1.00 0.00 H HETATM 85 H41 UNL 1 7.224 2.223 -2.291 1.00 0.00 H HETATM 86 H42 UNL 1 8.388 3.587 -2.647 1.00 0.00 H HETATM 87 H43 UNL 1 8.812 1.854 -3.039 1.00 0.00 H HETATM 88 H44 UNL 1 7.652 3.974 -0.053 1.00 0.00 H HETATM 89 H45 UNL 1 6.877 2.353 0.025 1.00 0.00 H HETATM 90 H46 UNL 1 8.203 2.784 1.151 1.00 0.00 H HETATM 91 H47 UNL 1 10.602 3.278 -1.713 1.00 0.00 H HETATM 92 H48 UNL 1 9.663 4.287 -0.540 1.00 0.00 H HETATM 93 H49 UNL 1 11.948 3.371 0.232 1.00 0.00 H HETATM 94 H50 UNL 1 10.311 4.412 1.401 1.00 0.00 H HETATM 95 H51 UNL 1 12.310 1.106 0.632 1.00 0.00 H HETATM 96 H52 UNL 1 10.755 1.053 1.533 1.00 0.00 H HETATM 97 H53 UNL 1 10.154 -1.191 0.832 1.00 0.00 H HETATM 98 H54 UNL 1 10.167 -1.527 -0.919 1.00 0.00 H HETATM 99 H55 UNL 1 11.743 -1.306 -0.117 1.00 0.00 H HETATM 100 H56 UNL 1 11.100 0.062 -2.332 1.00 0.00 H CONECT 1 2 45 46 47 CONECT 2 3 21 21 CONECT 3 4 4 48 CONECT 4 5 49 CONECT 5 6 6 50 CONECT 6 7 8 CONECT 7 51 52 53 CONECT 8 9 20 54 CONECT 9 10 10 55 CONECT 10 11 18 CONECT 11 12 13 14 CONECT 12 56 57 58 CONECT 13 59 60 61 CONECT 14 15 62 63 CONECT 15 16 17 64 CONECT 16 65 CONECT 17 18 66 67 CONECT 18 19 20 CONECT 19 68 69 70 CONECT 21 22 71 CONECT 22 23 23 72 CONECT 23 24 73 CONECT 24 25 25 74 CONECT 25 26 27 CONECT 26 75 76 77 CONECT 27 28 28 78 CONECT 28 29 79 CONECT 29 30 30 80 CONECT 30 31 32 CONECT 31 81 82 83 CONECT 32 33 33 84 CONECT 33 34 34 CONECT 34 35 42 CONECT 35 36 37 38 CONECT 36 85 86 87 CONECT 37 88 89 90 CONECT 38 39 91 92 CONECT 39 40 41 93 CONECT 40 94 CONECT 41 42 95 96 CONECT 42 43 44 CONECT 43 97 98 99 CONECT 44 100 END