COMPND HMDB0252742 HETATM 1 C1 UNL 1 -2.536 -1.321 2.874 1.00 0.00 C HETATM 2 C2 UNL 1 -1.713 -2.489 2.389 1.00 0.00 C HETATM 3 C3 UNL 1 -0.804 -2.966 3.523 1.00 0.00 C HETATM 4 C4 UNL 1 -2.646 -3.646 2.141 1.00 0.00 C HETATM 5 C5 UNL 1 -0.892 -2.083 1.166 1.00 0.00 C HETATM 6 N1 UNL 1 -1.656 -1.636 0.053 1.00 0.00 N HETATM 7 C6 UNL 1 -2.064 -2.239 -1.151 1.00 0.00 C HETATM 8 O1 UNL 1 -1.509 -1.772 -2.258 1.00 0.00 O HETATM 9 O2 UNL 1 -2.974 -3.252 -1.285 1.00 0.00 O HETATM 10 C7 UNL 1 -4.300 -3.350 -0.972 1.00 0.00 C HETATM 11 C8 UNL 1 -4.900 -4.621 -1.546 1.00 0.00 C HETATM 12 C9 UNL 1 -6.377 -4.338 -1.644 1.00 0.00 C HETATM 13 C10 UNL 1 -6.553 -2.871 -1.233 1.00 0.00 C HETATM 14 C11 UNL 1 -5.207 -2.259 -1.569 1.00 0.00 C HETATM 15 O3 UNL 1 -4.923 -1.103 -0.894 1.00 0.00 O HETATM 16 C12 UNL 1 -5.979 -0.365 -0.439 1.00 0.00 C HETATM 17 C13 UNL 1 -6.172 0.931 -1.180 1.00 0.00 C HETATM 18 C14 UNL 1 -5.182 1.693 -1.582 1.00 0.00 C HETATM 19 C15 UNL 1 -3.820 1.760 -0.947 1.00 0.00 C HETATM 20 F1 UNL 1 -3.014 0.989 -1.769 1.00 0.00 F HETATM 21 F2 UNL 1 -3.901 1.301 0.337 1.00 0.00 F HETATM 22 C16 UNL 1 -3.335 3.172 -0.928 1.00 0.00 C HETATM 23 N2 UNL 1 -4.338 4.090 -1.147 1.00 0.00 N HETATM 24 C17 UNL 1 -4.079 5.385 -1.194 1.00 0.00 C HETATM 25 C18 UNL 1 -5.128 6.256 -1.412 1.00 0.00 C HETATM 26 C19 UNL 1 -4.902 7.625 -1.463 1.00 0.00 C HETATM 27 C20 UNL 1 -3.591 8.066 -1.288 1.00 0.00 C HETATM 28 C21 UNL 1 -2.568 7.173 -1.073 1.00 0.00 C HETATM 29 C22 UNL 1 -2.804 5.812 -1.023 1.00 0.00 C HETATM 30 N3 UNL 1 -1.849 4.929 -0.811 1.00 0.00 N HETATM 31 C23 UNL 1 -2.021 3.558 -0.743 1.00 0.00 C HETATM 32 O4 UNL 1 -1.033 2.687 -0.515 1.00 0.00 O HETATM 33 C24 UNL 1 -0.127 2.180 0.309 1.00 0.00 C HETATM 34 C25 UNL 1 1.087 1.511 -0.357 1.00 0.00 C HETATM 35 C26 UNL 1 1.679 0.952 0.966 1.00 0.00 C HETATM 36 C27 UNL 1 3.031 0.524 0.897 1.00 0.00 C HETATM 37 O5 UNL 1 3.969 1.446 1.082 1.00 0.00 O HETATM 38 N4 UNL 1 3.528 -0.738 0.662 1.00 0.00 N HETATM 39 C28 UNL 1 4.878 -1.278 0.573 1.00 0.00 C HETATM 40 C29 UNL 1 5.815 -0.800 -0.462 1.00 0.00 C HETATM 41 O6 UNL 1 6.270 -1.707 -1.291 1.00 0.00 O HETATM 42 N5 UNL 1 6.308 0.482 -0.707 1.00 0.00 N HETATM 43 S1 UNL 1 7.400 0.912 -1.978 1.00 0.00 S HETATM 44 O7 UNL 1 7.057 2.334 -2.404 1.00 0.00 O HETATM 45 O8 UNL 1 7.268 0.055 -3.180 1.00 0.00 O HETATM 46 C30 UNL 1 9.079 0.821 -1.434 1.00 0.00 C HETATM 47 C31 UNL 1 9.561 -0.548 -0.988 1.00 0.00 C HETATM 48 C32 UNL 1 9.623 2.018 -0.627 1.00 0.00 C HETATM 49 C33 UNL 1 10.129 1.726 -1.997 1.00 0.00 C HETATM 50 C34 UNL 1 5.560 -1.403 1.960 1.00 0.00 C HETATM 51 C35 UNL 1 5.199 -2.607 1.198 1.00 0.00 C HETATM 52 C36 UNL 1 4.083 -3.453 1.804 1.00 0.00 C HETATM 53 F3 UNL 1 3.156 -3.764 0.850 1.00 0.00 F HETATM 54 F4 UNL 1 4.650 -4.598 2.347 1.00 0.00 F HETATM 55 N6 UNL 1 0.548 0.121 1.310 1.00 0.00 N HETATM 56 C37 UNL 1 -0.483 1.218 1.387 1.00 0.00 C HETATM 57 C38 UNL 1 0.216 -1.187 1.591 1.00 0.00 C HETATM 58 O9 UNL 1 1.069 -1.758 2.428 1.00 0.00 O HETATM 59 H1 UNL 1 -3.119 -0.828 2.098 1.00 0.00 H HETATM 60 H2 UNL 1 -3.246 -1.620 3.680 1.00 0.00 H HETATM 61 H3 UNL 1 -1.874 -0.536 3.340 1.00 0.00 H HETATM 62 H4 UNL 1 -1.411 -3.581 4.247 1.00 0.00 H HETATM 63 H5 UNL 1 -0.452 -2.113 4.102 1.00 0.00 H HETATM 64 H6 UNL 1 -0.043 -3.618 3.102 1.00 0.00 H HETATM 65 H7 UNL 1 -3.724 -3.333 2.291 1.00 0.00 H HETATM 66 H8 UNL 1 -2.521 -4.438 2.931 1.00 0.00 H HETATM 67 H9 UNL 1 -2.489 -4.082 1.158 1.00 0.00 H HETATM 68 H10 UNL 1 -0.407 -3.070 0.874 1.00 0.00 H HETATM 69 H11 UNL 1 -2.017 -0.607 0.105 1.00 0.00 H HETATM 70 H12 UNL 1 -4.576 -3.354 0.103 1.00 0.00 H HETATM 71 H13 UNL 1 -4.423 -4.898 -2.499 1.00 0.00 H HETATM 72 H14 UNL 1 -4.688 -5.426 -0.799 1.00 0.00 H HETATM 73 H15 UNL 1 -6.931 -5.001 -0.921 1.00 0.00 H HETATM 74 H16 UNL 1 -6.706 -4.543 -2.666 1.00 0.00 H HETATM 75 H17 UNL 1 -7.390 -2.471 -1.790 1.00 0.00 H HETATM 76 H18 UNL 1 -6.646 -2.894 -0.135 1.00 0.00 H HETATM 77 H19 UNL 1 -5.062 -2.159 -2.647 1.00 0.00 H HETATM 78 H20 UNL 1 -6.910 -0.972 -0.498 1.00 0.00 H HETATM 79 H21 UNL 1 -5.875 -0.143 0.666 1.00 0.00 H HETATM 80 H22 UNL 1 -7.218 1.205 -1.368 1.00 0.00 H HETATM 81 H23 UNL 1 -5.329 2.340 -2.436 1.00 0.00 H HETATM 82 H24 UNL 1 -6.146 5.905 -1.550 1.00 0.00 H HETATM 83 H25 UNL 1 -5.731 8.290 -1.631 1.00 0.00 H HETATM 84 H26 UNL 1 -3.439 9.143 -1.331 1.00 0.00 H HETATM 85 H27 UNL 1 -1.564 7.523 -0.944 1.00 0.00 H HETATM 86 H28 UNL 1 0.418 3.024 0.877 1.00 0.00 H HETATM 87 H29 UNL 1 0.786 0.624 -0.943 1.00 0.00 H HETATM 88 H30 UNL 1 1.757 2.210 -0.843 1.00 0.00 H HETATM 89 H31 UNL 1 1.626 1.899 1.635 1.00 0.00 H HETATM 90 H32 UNL 1 2.805 -1.546 0.490 1.00 0.00 H HETATM 91 H33 UNL 1 6.059 1.266 -0.079 1.00 0.00 H HETATM 92 H34 UNL 1 10.660 -0.611 -1.127 1.00 0.00 H HETATM 93 H35 UNL 1 9.101 -1.290 -1.688 1.00 0.00 H HETATM 94 H36 UNL 1 9.279 -0.683 0.064 1.00 0.00 H HETATM 95 H37 UNL 1 8.938 2.857 -0.414 1.00 0.00 H HETATM 96 H38 UNL 1 10.242 1.724 0.256 1.00 0.00 H HETATM 97 H39 UNL 1 9.873 2.461 -2.773 1.00 0.00 H HETATM 98 H40 UNL 1 11.194 1.362 -2.021 1.00 0.00 H HETATM 99 H41 UNL 1 4.924 -1.156 2.842 1.00 0.00 H HETATM 100 H42 UNL 1 6.557 -0.946 2.015 1.00 0.00 H HETATM 101 H43 UNL 1 6.031 -3.227 0.822 1.00 0.00 H HETATM 102 H44 UNL 1 3.670 -2.878 2.668 1.00 0.00 H HETATM 103 H45 UNL 1 -1.480 0.919 1.414 1.00 0.00 H HETATM 104 H46 UNL 1 -0.284 1.696 2.423 1.00 0.00 H CONECT 1 2 59 60 61 CONECT 2 3 4 5 CONECT 3 62 63 64 CONECT 4 65 66 67 CONECT 5 6 57 68 CONECT 6 7 69 CONECT 7 8 8 9 CONECT 9 10 CONECT 10 11 14 70 CONECT 11 12 71 72 CONECT 12 13 73 74 CONECT 13 14 75 76 CONECT 14 15 77 CONECT 15 16 CONECT 16 17 78 79 CONECT 17 18 18 80 CONECT 18 19 81 CONECT 19 20 21 22 CONECT 22 23 23 31 CONECT 23 24 CONECT 24 25 25 29 CONECT 25 26 82 CONECT 26 27 27 83 CONECT 27 28 84 CONECT 28 29 29 85 CONECT 29 30 CONECT 30 31 31 CONECT 31 32 CONECT 32 33 CONECT 33 34 56 86 CONECT 34 35 87 88 CONECT 35 36 55 89 CONECT 36 37 37 38 CONECT 38 39 90 CONECT 39 40 50 51 CONECT 40 41 41 42 CONECT 42 43 91 CONECT 43 44 44 45 45 CONECT 43 46 CONECT 46 47 48 49 CONECT 47 92 93 94 CONECT 48 49 95 96 CONECT 49 97 98 CONECT 50 51 99 100 CONECT 51 52 101 CONECT 52 53 54 102 CONECT 55 56 57 CONECT 56 103 104 CONECT 57 58 58 END