COMPND HMDB0032941 HETATM 1 C1 UNL 1 4.940 -1.996 -0.868 1.00 0.00 C HETATM 2 C2 UNL 1 4.676 -0.501 -0.480 1.00 0.00 C HETATM 3 C3 UNL 1 6.091 0.050 -0.335 1.00 0.00 C HETATM 4 O1 UNL 1 6.746 -0.221 -1.613 1.00 0.00 O HETATM 5 C4 UNL 1 6.121 1.554 -0.328 1.00 0.00 C HETATM 6 O2 UNL 1 5.459 1.915 -1.538 1.00 0.00 O HETATM 7 C5 UNL 1 7.477 2.175 -0.205 1.00 0.00 C HETATM 8 O3 UNL 1 7.225 3.603 -0.287 1.00 0.00 O HETATM 9 C6 UNL 1 8.489 1.913 -1.240 1.00 0.00 C HETATM 10 C7 UNL 1 9.579 3.068 -1.100 1.00 0.00 C HETATM 11 C8 UNL 1 9.288 0.671 -1.056 1.00 0.00 C HETATM 12 O4 UNL 1 8.090 2.076 -2.538 1.00 0.00 O HETATM 13 C9 UNL 1 3.848 -0.500 0.749 1.00 0.00 C HETATM 14 C10 UNL 1 3.523 0.836 1.366 1.00 0.00 C HETATM 15 C11 UNL 1 2.287 0.463 2.237 1.00 0.00 C HETATM 16 C12 UNL 1 1.551 -0.287 1.195 1.00 0.00 C HETATM 17 C13 UNL 1 1.334 0.678 0.042 1.00 0.00 C HETATM 18 C14 UNL 1 0.248 -0.872 1.650 1.00 0.00 C HETATM 19 C15 UNL 1 -0.625 0.304 1.995 1.00 0.00 C HETATM 20 C16 UNL 1 -2.052 -0.024 2.011 1.00 0.00 C HETATM 21 C17 UNL 1 -2.531 -0.934 1.229 1.00 0.00 C HETATM 22 C18 UNL 1 -1.733 -1.707 0.285 1.00 0.00 C HETATM 23 C19 UNL 1 -2.134 -1.269 -1.077 1.00 0.00 C HETATM 24 C20 UNL 1 -3.643 -1.611 -1.172 1.00 0.00 C HETATM 25 C21 UNL 1 -4.423 -0.829 -0.174 1.00 0.00 C HETATM 26 O5 UNL 1 -5.758 -0.812 -0.336 1.00 0.00 O HETATM 27 C22 UNL 1 -6.365 0.366 -0.614 1.00 0.00 C HETATM 28 O6 UNL 1 -7.320 0.712 0.296 1.00 0.00 O HETATM 29 C23 UNL 1 -8.013 1.871 -0.001 1.00 0.00 C HETATM 30 C24 UNL 1 -8.989 2.278 1.050 1.00 0.00 C HETATM 31 O7 UNL 1 -8.352 2.506 2.262 1.00 0.00 O HETATM 32 C25 UNL 1 -8.655 1.822 -1.378 1.00 0.00 C HETATM 33 O8 UNL 1 -9.359 2.966 -1.664 1.00 0.00 O HETATM 34 C26 UNL 1 -7.504 1.610 -2.370 1.00 0.00 C HETATM 35 O9 UNL 1 -7.969 1.578 -3.685 1.00 0.00 O HETATM 36 C27 UNL 1 -6.941 0.241 -2.034 1.00 0.00 C HETATM 37 O10 UNL 1 -8.027 -0.635 -2.018 1.00 0.00 O HETATM 38 C28 UNL 1 -4.003 -1.191 1.261 1.00 0.00 C HETATM 39 C29 UNL 1 -4.297 -2.611 1.596 1.00 0.00 C HETATM 40 C30 UNL 1 -4.710 -0.303 2.239 1.00 0.00 C HETATM 41 C31 UNL 1 -0.325 -1.854 0.681 1.00 0.00 C HETATM 42 C32 UNL 1 -0.279 -3.209 1.445 1.00 0.00 C HETATM 43 C33 UNL 1 0.550 -2.071 -0.526 1.00 0.00 C HETATM 44 C34 UNL 1 2.020 -1.912 -0.421 1.00 0.00 C HETATM 45 C35 UNL 1 2.595 -1.302 0.780 1.00 0.00 C HETATM 46 C36 UNL 1 2.777 -2.422 1.805 1.00 0.00 C HETATM 47 H1 UNL 1 4.373 -2.294 -1.751 1.00 0.00 H HETATM 48 H2 UNL 1 6.014 -2.121 -1.172 1.00 0.00 H HETATM 49 H3 UNL 1 4.686 -2.609 -0.009 1.00 0.00 H HETATM 50 H4 UNL 1 4.266 -0.092 -1.390 1.00 0.00 H HETATM 51 H5 UNL 1 6.708 -0.456 0.385 1.00 0.00 H HETATM 52 H6 UNL 1 6.144 0.092 -2.332 1.00 0.00 H HETATM 53 H7 UNL 1 5.486 2.034 0.443 1.00 0.00 H HETATM 54 H8 UNL 1 4.496 2.059 -1.400 1.00 0.00 H HETATM 55 H9 UNL 1 7.854 2.019 0.813 1.00 0.00 H HETATM 56 H10 UNL 1 6.566 3.848 0.414 1.00 0.00 H HETATM 57 H11 UNL 1 9.053 4.022 -1.296 1.00 0.00 H HETATM 58 H12 UNL 1 10.025 3.020 -0.110 1.00 0.00 H HETATM 59 H13 UNL 1 10.266 2.885 -1.942 1.00 0.00 H HETATM 60 H14 UNL 1 10.374 0.903 -0.833 1.00 0.00 H HETATM 61 H15 UNL 1 9.357 0.031 -1.963 1.00 0.00 H HETATM 62 H16 UNL 1 8.943 0.142 -0.145 1.00 0.00 H HETATM 63 H17 UNL 1 8.677 1.579 -3.145 1.00 0.00 H HETATM 64 H18 UNL 1 4.554 -0.950 1.522 1.00 0.00 H HETATM 65 H19 UNL 1 4.312 1.193 2.076 1.00 0.00 H HETATM 66 H20 UNL 1 3.240 1.633 0.718 1.00 0.00 H HETATM 67 H21 UNL 1 2.701 -0.167 3.062 1.00 0.00 H HETATM 68 H22 UNL 1 1.786 1.356 2.607 1.00 0.00 H HETATM 69 H23 UNL 1 1.308 1.745 0.437 1.00 0.00 H HETATM 70 H24 UNL 1 2.059 0.592 -0.766 1.00 0.00 H HETATM 71 H25 UNL 1 0.320 0.589 -0.415 1.00 0.00 H HETATM 72 H26 UNL 1 0.465 -1.329 2.667 1.00 0.00 H HETATM 73 H27 UNL 1 -0.396 1.217 1.375 1.00 0.00 H HETATM 74 H28 UNL 1 -0.367 0.672 3.031 1.00 0.00 H HETATM 75 H29 UNL 1 -2.726 0.528 2.710 1.00 0.00 H HETATM 76 H30 UNL 1 -2.189 -2.775 0.325 1.00 0.00 H HETATM 77 H31 UNL 1 -1.750 -1.844 -1.928 1.00 0.00 H HETATM 78 H32 UNL 1 -2.075 -0.213 -1.309 1.00 0.00 H HETATM 79 H33 UNL 1 -3.705 -2.697 -1.057 1.00 0.00 H HETATM 80 H34 UNL 1 -3.932 -1.254 -2.182 1.00 0.00 H HETATM 81 H35 UNL 1 -4.053 0.237 -0.294 1.00 0.00 H HETATM 82 H36 UNL 1 -5.651 1.239 -0.684 1.00 0.00 H HETATM 83 H37 UNL 1 -7.242 2.684 -0.065 1.00 0.00 H HETATM 84 H38 UNL 1 -9.866 1.622 1.137 1.00 0.00 H HETATM 85 H39 UNL 1 -9.403 3.281 0.733 1.00 0.00 H HETATM 86 H40 UNL 1 -7.609 3.155 2.071 1.00 0.00 H HETATM 87 H41 UNL 1 -9.289 0.909 -1.452 1.00 0.00 H HETATM 88 H42 UNL 1 -10.318 2.716 -1.745 1.00 0.00 H HETATM 89 H43 UNL 1 -6.786 2.413 -2.198 1.00 0.00 H HETATM 90 H44 UNL 1 -8.716 0.934 -3.793 1.00 0.00 H HETATM 91 H45 UNL 1 -6.193 -0.114 -2.740 1.00 0.00 H HETATM 92 H46 UNL 1 -7.853 -1.495 -2.435 1.00 0.00 H HETATM 93 H47 UNL 1 -5.176 -2.693 2.296 1.00 0.00 H HETATM 94 H48 UNL 1 -3.443 -3.046 2.159 1.00 0.00 H HETATM 95 H49 UNL 1 -4.578 -3.227 0.717 1.00 0.00 H HETATM 96 H50 UNL 1 -4.626 0.781 1.999 1.00 0.00 H HETATM 97 H51 UNL 1 -5.789 -0.557 2.194 1.00 0.00 H HETATM 98 H52 UNL 1 -4.375 -0.532 3.261 1.00 0.00 H HETATM 99 H53 UNL 1 -1.247 -3.750 1.386 1.00 0.00 H HETATM 100 H54 UNL 1 -0.071 -3.088 2.503 1.00 0.00 H HETATM 101 H55 UNL 1 0.448 -3.907 0.994 1.00 0.00 H HETATM 102 H56 UNL 1 0.103 -1.511 -1.370 1.00 0.00 H HETATM 103 H57 UNL 1 0.343 -3.139 -0.860 1.00 0.00 H HETATM 104 H58 UNL 1 2.503 -2.928 -0.538 1.00 0.00 H HETATM 105 H59 UNL 1 2.308 -1.382 -1.376 1.00 0.00 H HETATM 106 H60 UNL 1 2.761 -3.430 1.310 1.00 0.00 H HETATM 107 H61 UNL 1 3.842 -2.385 2.201 1.00 0.00 H HETATM 108 H62 UNL 1 2.178 -2.330 2.698 1.00 0.00 H CONECT 1 2 47 48 49 CONECT 2 3 13 50 CONECT 3 4 5 51 CONECT 4 52 CONECT 5 6 7 53 CONECT 6 54 CONECT 7 8 9 55 CONECT 8 56 CONECT 9 10 11 12 CONECT 10 57 58 59 CONECT 11 60 61 62 CONECT 12 63 CONECT 13 14 45 64 CONECT 14 15 65 66 CONECT 15 16 67 68 CONECT 16 17 18 45 CONECT 17 69 70 71 CONECT 18 19 41 72 CONECT 19 20 73 74 CONECT 20 21 21 75 CONECT 21 22 38 CONECT 22 23 41 76 CONECT 23 24 77 78 CONECT 24 25 79 80 CONECT 25 26 38 81 CONECT 26 27 CONECT 27 28 36 82 CONECT 28 29 CONECT 29 30 32 83 CONECT 30 31 84 85 CONECT 31 86 CONECT 32 33 34 87 CONECT 33 88 CONECT 34 35 36 89 CONECT 35 90 CONECT 36 37 91 CONECT 37 92 CONECT 38 39 40 CONECT 39 93 94 95 CONECT 40 96 97 98 CONECT 41 42 43 CONECT 42 99 100 101 CONECT 43 44 102 103 CONECT 44 45 104 105 CONECT 45 46 CONECT 46 106 107 108 END