COMPND HMDB0014505 HETATM 1 C1 UNL 1 5.904 4.476 -3.818 1.00 0.00 C HETATM 2 C2 UNL 1 4.545 3.841 -3.867 1.00 0.00 C HETATM 3 C3 UNL 1 4.368 2.756 -2.863 1.00 0.00 C HETATM 4 C4 UNL 1 4.089 1.519 -3.233 1.00 0.00 C HETATM 5 C5 UNL 1 3.793 0.620 -2.085 1.00 0.00 C HETATM 6 C6 UNL 1 4.981 0.830 -1.173 1.00 0.00 C HETATM 7 N1 UNL 1 4.664 2.067 -0.503 1.00 0.00 N HETATM 8 C7 UNL 1 4.515 3.117 -1.441 1.00 0.00 C HETATM 9 C8 UNL 1 3.464 1.788 0.290 1.00 0.00 C HETATM 10 C9 UNL 1 3.327 0.387 0.665 1.00 0.00 C HETATM 11 C10 UNL 1 2.982 -0.796 0.044 1.00 0.00 C HETATM 12 N2 UNL 1 3.060 -1.750 0.996 1.00 0.00 N HETATM 13 C11 UNL 1 3.434 -1.255 2.185 1.00 0.00 C HETATM 14 C12 UNL 1 3.649 -1.831 3.436 1.00 0.00 C HETATM 15 C13 UNL 1 4.039 -1.097 4.530 1.00 0.00 C HETATM 16 C14 UNL 1 4.216 0.254 4.351 1.00 0.00 C HETATM 17 C15 UNL 1 4.001 0.831 3.102 1.00 0.00 C HETATM 18 C16 UNL 1 3.609 0.099 2.001 1.00 0.00 C HETATM 19 C17 UNL 1 2.572 -1.324 -1.282 1.00 0.00 C HETATM 20 C18 UNL 1 2.759 -2.803 -1.337 1.00 0.00 C HETATM 21 O1 UNL 1 1.809 -3.616 -1.539 1.00 0.00 O HETATM 22 O2 UNL 1 4.011 -3.398 -1.169 1.00 0.00 O HETATM 23 C19 UNL 1 4.182 -4.806 -1.223 1.00 0.00 C HETATM 24 C20 UNL 1 1.122 -1.087 -1.532 1.00 0.00 C HETATM 25 C21 UNL 1 0.363 -0.397 -0.576 1.00 0.00 C HETATM 26 C22 UNL 1 -0.983 -0.124 -0.745 1.00 0.00 C HETATM 27 C23 UNL 1 -1.614 -0.538 -1.886 1.00 0.00 C HETATM 28 C24 UNL 1 -0.880 -1.232 -2.861 1.00 0.00 C HETATM 29 C25 UNL 1 0.463 -1.493 -2.670 1.00 0.00 C HETATM 30 O3 UNL 1 1.180 -2.197 -3.665 1.00 0.00 O HETATM 31 C26 UNL 1 0.564 -2.637 -4.844 1.00 0.00 C HETATM 32 N3 UNL 1 -2.980 -0.143 -1.824 1.00 0.00 N HETATM 33 C27 UNL 1 -3.871 -0.062 -2.955 1.00 0.00 C HETATM 34 C28 UNL 1 -3.268 0.149 -0.427 1.00 0.00 C HETATM 35 C29 UNL 1 -3.740 -1.031 0.361 1.00 0.00 C HETATM 36 O4 UNL 1 -2.792 -2.053 0.413 1.00 0.00 O HETATM 37 C30 UNL 1 -4.990 -1.538 -0.255 1.00 0.00 C HETATM 38 O5 UNL 1 -5.947 -0.742 -0.406 1.00 0.00 O HETATM 39 O6 UNL 1 -5.153 -2.845 -0.670 1.00 0.00 O HETATM 40 C31 UNL 1 -6.388 -3.224 -1.246 1.00 0.00 C HETATM 41 C32 UNL 1 -4.072 -0.530 1.743 1.00 0.00 C HETATM 42 O7 UNL 1 -5.216 0.325 1.636 1.00 0.00 O HETATM 43 C33 UNL 1 -6.448 0.024 2.181 1.00 0.00 C HETATM 44 C34 UNL 1 -7.617 0.943 2.047 1.00 0.00 C HETATM 45 O8 UNL 1 -6.585 -1.062 2.809 1.00 0.00 O HETATM 46 C35 UNL 1 -2.917 0.170 2.415 1.00 0.00 C HETATM 47 C36 UNL 1 -2.566 -0.702 3.634 1.00 0.00 C HETATM 48 C37 UNL 1 -3.758 -0.795 4.552 1.00 0.00 C HETATM 49 C38 UNL 1 -3.450 1.454 2.940 1.00 0.00 C HETATM 50 C39 UNL 1 -2.600 2.399 3.286 1.00 0.00 C HETATM 51 C40 UNL 1 -1.148 2.145 3.135 1.00 0.00 C HETATM 52 N4 UNL 1 -0.836 1.424 1.934 1.00 0.00 N HETATM 53 C41 UNL 1 -0.705 2.373 0.864 1.00 0.00 C HETATM 54 C42 UNL 1 -1.890 2.090 -0.032 1.00 0.00 C HETATM 55 C43 UNL 1 -1.941 0.565 0.111 1.00 0.00 C HETATM 56 C44 UNL 1 -1.722 0.384 1.571 1.00 0.00 C HETATM 57 C45 UNL 1 3.459 -0.776 -2.398 1.00 0.00 C HETATM 58 H1 UNL 1 6.702 3.747 -4.004 1.00 0.00 H HETATM 59 H2 UNL 1 5.917 5.238 -4.648 1.00 0.00 H HETATM 60 H3 UNL 1 6.027 4.984 -2.856 1.00 0.00 H HETATM 61 H4 UNL 1 4.368 3.414 -4.864 1.00 0.00 H HETATM 62 H5 UNL 1 3.799 4.653 -3.735 1.00 0.00 H HETATM 63 H6 UNL 1 4.092 1.260 -4.262 1.00 0.00 H HETATM 64 H7 UNL 1 2.839 1.059 -1.668 1.00 0.00 H HETATM 65 H8 UNL 1 5.922 1.046 -1.762 1.00 0.00 H HETATM 66 H9 UNL 1 5.230 -0.001 -0.529 1.00 0.00 H HETATM 67 H10 UNL 1 5.436 3.773 -1.328 1.00 0.00 H HETATM 68 H11 UNL 1 3.671 3.764 -1.105 1.00 0.00 H HETATM 69 H12 UNL 1 3.620 2.430 1.197 1.00 0.00 H HETATM 70 H13 UNL 1 2.549 2.269 -0.141 1.00 0.00 H HETATM 71 H14 UNL 1 2.863 -2.786 0.880 1.00 0.00 H HETATM 72 H15 UNL 1 3.500 -2.895 3.535 1.00 0.00 H HETATM 73 H16 UNL 1 4.207 -1.554 5.509 1.00 0.00 H HETATM 74 H17 UNL 1 4.518 0.875 5.162 1.00 0.00 H HETATM 75 H18 UNL 1 4.154 1.884 3.019 1.00 0.00 H HETATM 76 H19 UNL 1 4.881 -5.169 -0.448 1.00 0.00 H HETATM 77 H20 UNL 1 4.549 -5.034 -2.247 1.00 0.00 H HETATM 78 H21 UNL 1 3.173 -5.247 -1.135 1.00 0.00 H HETATM 79 H22 UNL 1 0.828 -0.068 0.313 1.00 0.00 H HETATM 80 H23 UNL 1 -1.390 -1.556 -3.762 1.00 0.00 H HETATM 81 H24 UNL 1 -0.416 -3.128 -4.618 1.00 0.00 H HETATM 82 H25 UNL 1 0.365 -1.843 -5.577 1.00 0.00 H HETATM 83 H26 UNL 1 1.187 -3.397 -5.343 1.00 0.00 H HETATM 84 H27 UNL 1 -4.460 -1.002 -2.975 1.00 0.00 H HETATM 85 H28 UNL 1 -4.559 0.790 -2.908 1.00 0.00 H HETATM 86 H29 UNL 1 -3.303 0.001 -3.886 1.00 0.00 H HETATM 87 H30 UNL 1 -4.046 0.929 -0.412 1.00 0.00 H HETATM 88 H31 UNL 1 -2.767 -2.571 -0.425 1.00 0.00 H HETATM 89 H32 UNL 1 -7.100 -3.611 -0.489 1.00 0.00 H HETATM 90 H33 UNL 1 -6.831 -2.400 -1.842 1.00 0.00 H HETATM 91 H34 UNL 1 -6.160 -4.043 -1.980 1.00 0.00 H HETATM 92 H35 UNL 1 -4.432 -1.410 2.319 1.00 0.00 H HETATM 93 H36 UNL 1 -8.328 0.816 2.878 1.00 0.00 H HETATM 94 H37 UNL 1 -8.168 0.680 1.111 1.00 0.00 H HETATM 95 H38 UNL 1 -7.260 1.977 1.914 1.00 0.00 H HETATM 96 H39 UNL 1 -2.397 -1.758 3.265 1.00 0.00 H HETATM 97 H40 UNL 1 -1.631 -0.414 4.112 1.00 0.00 H HETATM 98 H41 UNL 1 -4.315 -1.753 4.453 1.00 0.00 H HETATM 99 H42 UNL 1 -4.490 0.011 4.319 1.00 0.00 H HETATM 100 H43 UNL 1 -3.482 -0.702 5.619 1.00 0.00 H HETATM 101 H44 UNL 1 -4.521 1.638 3.050 1.00 0.00 H HETATM 102 H45 UNL 1 -3.002 3.331 3.669 1.00 0.00 H HETATM 103 H46 UNL 1 -0.685 3.172 3.021 1.00 0.00 H HETATM 104 H47 UNL 1 -0.660 1.753 4.053 1.00 0.00 H HETATM 105 H48 UNL 1 0.199 2.237 0.243 1.00 0.00 H HETATM 106 H49 UNL 1 -0.821 3.422 1.215 1.00 0.00 H HETATM 107 H50 UNL 1 -1.697 2.320 -1.092 1.00 0.00 H HETATM 108 H51 UNL 1 -2.823 2.527 0.367 1.00 0.00 H HETATM 109 H52 UNL 1 -1.113 -0.578 1.660 1.00 0.00 H HETATM 110 H53 UNL 1 2.871 -0.789 -3.330 1.00 0.00 H HETATM 111 H54 UNL 1 4.339 -1.437 -2.562 1.00 0.00 H CONECT 1 2 58 59 60 CONECT 2 3 61 62 CONECT 3 4 4 8 CONECT 4 5 63 CONECT 5 6 57 64 CONECT 6 7 65 66 CONECT 7 8 9 CONECT 8 67 68 CONECT 9 10 69 70 CONECT 10 11 11 18 CONECT 11 12 19 CONECT 12 13 71 CONECT 13 14 14 18 CONECT 14 15 72 CONECT 15 16 16 73 CONECT 16 17 74 CONECT 17 18 18 75 CONECT 19 20 24 57 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 76 77 78 CONECT 24 25 25 29 CONECT 25 26 79 CONECT 26 27 27 55 CONECT 27 28 32 CONECT 28 29 29 80 CONECT 29 30 CONECT 30 31 CONECT 31 81 82 83 CONECT 32 33 34 CONECT 33 84 85 86 CONECT 34 35 55 87 CONECT 35 36 37 41 CONECT 36 88 CONECT 37 38 38 39 CONECT 39 40 CONECT 40 89 90 91 CONECT 41 42 46 92 CONECT 42 43 CONECT 43 44 45 45 CONECT 44 93 94 95 CONECT 46 47 49 56 CONECT 47 48 96 97 CONECT 48 98 99 100 CONECT 49 50 50 101 CONECT 50 51 102 CONECT 51 52 103 104 CONECT 52 53 56 CONECT 53 54 105 106 CONECT 54 55 107 108 CONECT 55 56 CONECT 56 109 CONECT 57 110 111 END