COMPND HMDB0036293 HETATM 1 C1 UNL 1 13.222 0.352 1.734 1.00 0.00 C HETATM 2 O1 UNL 1 13.239 0.490 0.331 1.00 0.00 O HETATM 3 C2 UNL 1 12.077 0.491 -0.436 1.00 0.00 C HETATM 4 C3 UNL 1 10.889 0.351 0.217 1.00 0.00 C HETATM 5 C4 UNL 1 9.698 0.347 -0.519 1.00 0.00 C HETATM 6 C5 UNL 1 8.435 0.194 0.182 1.00 0.00 C HETATM 7 C6 UNL 1 7.282 0.192 -0.447 1.00 0.00 C HETATM 8 C7 UNL 1 6.033 0.034 0.311 1.00 0.00 C HETATM 9 O2 UNL 1 6.095 -0.100 1.552 1.00 0.00 O HETATM 10 O3 UNL 1 4.804 0.027 -0.284 1.00 0.00 O HETATM 11 C8 UNL 1 3.565 -0.127 0.432 1.00 0.00 C HETATM 12 C9 UNL 1 2.915 -1.343 -0.124 1.00 0.00 C HETATM 13 C10 UNL 1 1.465 -1.512 0.118 1.00 0.00 C HETATM 14 C11 UNL 1 0.882 -0.374 0.884 1.00 0.00 C HETATM 15 C12 UNL 1 1.378 -0.463 2.316 1.00 0.00 C HETATM 16 C13 UNL 1 1.339 0.894 0.239 1.00 0.00 C HETATM 17 C14 UNL 1 0.553 1.777 -0.356 1.00 0.00 C HETATM 18 C15 UNL 1 -0.948 1.609 -0.462 1.00 0.00 C HETATM 19 C16 UNL 1 -1.133 0.132 -0.402 1.00 0.00 C HETATM 20 C17 UNL 1 -0.611 -0.335 0.938 1.00 0.00 C HETATM 21 C18 UNL 1 -1.290 -1.625 1.235 1.00 0.00 C HETATM 22 C19 UNL 1 -2.753 -1.416 1.485 1.00 0.00 C HETATM 23 C20 UNL 1 -3.459 -0.599 0.385 1.00 0.00 C HETATM 24 C21 UNL 1 -3.869 0.724 0.865 1.00 0.00 C HETATM 25 C22 UNL 1 -4.442 -1.430 -0.369 1.00 0.00 C HETATM 26 C23 UNL 1 -5.844 -1.531 -0.024 1.00 0.00 C HETATM 27 C24 UNL 1 -6.186 -2.013 1.362 1.00 0.00 C HETATM 28 C25 UNL 1 -6.897 -0.660 -0.564 1.00 0.00 C HETATM 29 C26 UNL 1 -6.895 0.787 -0.384 1.00 0.00 C HETATM 30 C27 UNL 1 -8.142 1.363 -1.069 1.00 0.00 C HETATM 31 C28 UNL 1 -9.423 0.821 -0.501 1.00 0.00 C HETATM 32 C29 UNL 1 -9.567 1.116 0.975 1.00 0.00 C HETATM 33 C30 UNL 1 -10.546 1.610 -1.206 1.00 0.00 C HETATM 34 C31 UNL 1 -4.248 -1.127 -1.857 1.00 0.00 C HETATM 35 C32 UNL 1 -3.165 -0.035 -1.909 1.00 0.00 C HETATM 36 C33 UNL 1 -2.397 -0.478 -0.699 1.00 0.00 C HETATM 37 C34 UNL 1 2.813 1.146 0.288 1.00 0.00 C HETATM 38 C35 UNL 1 9.810 0.486 -1.881 1.00 0.00 C HETATM 39 C36 UNL 1 11.023 0.629 -2.547 1.00 0.00 C HETATM 40 C37 UNL 1 12.169 0.629 -1.795 1.00 0.00 C HETATM 41 O4 UNL 1 13.423 0.768 -2.393 1.00 0.00 O HETATM 42 H1 UNL 1 12.506 1.117 2.128 1.00 0.00 H HETATM 43 H2 UNL 1 14.243 0.535 2.115 1.00 0.00 H HETATM 44 H3 UNL 1 12.850 -0.666 2.042 1.00 0.00 H HETATM 45 H4 UNL 1 10.836 0.243 1.291 1.00 0.00 H HETATM 46 H5 UNL 1 8.468 0.078 1.287 1.00 0.00 H HETATM 47 H6 UNL 1 7.226 0.303 -1.508 1.00 0.00 H HETATM 48 H7 UNL 1 3.884 -0.236 1.503 1.00 0.00 H HETATM 49 H8 UNL 1 3.086 -1.410 -1.241 1.00 0.00 H HETATM 50 H9 UNL 1 3.503 -2.228 0.268 1.00 0.00 H HETATM 51 H10 UNL 1 0.916 -1.776 -0.811 1.00 0.00 H HETATM 52 H11 UNL 1 1.329 -2.426 0.776 1.00 0.00 H HETATM 53 H12 UNL 1 1.901 0.449 2.652 1.00 0.00 H HETATM 54 H13 UNL 1 0.516 -0.579 3.038 1.00 0.00 H HETATM 55 H14 UNL 1 2.016 -1.339 2.502 1.00 0.00 H HETATM 56 H15 UNL 1 0.977 2.679 -0.800 1.00 0.00 H HETATM 57 H16 UNL 1 -1.354 2.180 0.384 1.00 0.00 H HETATM 58 H17 UNL 1 -1.231 1.976 -1.450 1.00 0.00 H HETATM 59 H18 UNL 1 -0.388 -0.269 -1.165 1.00 0.00 H HETATM 60 H19 UNL 1 -0.833 0.372 1.766 1.00 0.00 H HETATM 61 H20 UNL 1 -0.867 -1.982 2.221 1.00 0.00 H HETATM 62 H21 UNL 1 -1.055 -2.436 0.524 1.00 0.00 H HETATM 63 H22 UNL 1 -2.836 -0.892 2.467 1.00 0.00 H HETATM 64 H23 UNL 1 -3.198 -2.454 1.531 1.00 0.00 H HETATM 65 H24 UNL 1 -3.079 1.063 1.608 1.00 0.00 H HETATM 66 H25 UNL 1 -3.930 1.526 0.136 1.00 0.00 H HETATM 67 H26 UNL 1 -4.768 0.751 1.505 1.00 0.00 H HETATM 68 H27 UNL 1 -3.973 -2.468 -0.276 1.00 0.00 H HETATM 69 H28 UNL 1 -6.153 -2.520 -0.617 1.00 0.00 H HETATM 70 H29 UNL 1 -7.238 -2.377 1.434 1.00 0.00 H HETATM 71 H30 UNL 1 -6.119 -1.203 2.121 1.00 0.00 H HETATM 72 H31 UNL 1 -5.561 -2.839 1.713 1.00 0.00 H HETATM 73 H32 UNL 1 -7.854 -1.013 -0.045 1.00 0.00 H HETATM 74 H33 UNL 1 -7.185 -0.903 -1.645 1.00 0.00 H HETATM 75 H34 UNL 1 -6.966 1.123 0.654 1.00 0.00 H HETATM 76 H35 UNL 1 -6.062 1.345 -0.859 1.00 0.00 H HETATM 77 H36 UNL 1 -8.176 2.469 -0.931 1.00 0.00 H HETATM 78 H37 UNL 1 -8.132 1.173 -2.153 1.00 0.00 H HETATM 79 H38 UNL 1 -9.550 -0.232 -0.731 1.00 0.00 H HETATM 80 H39 UNL 1 -9.041 2.011 1.307 1.00 0.00 H HETATM 81 H40 UNL 1 -9.249 0.198 1.543 1.00 0.00 H HETATM 82 H41 UNL 1 -10.649 1.252 1.188 1.00 0.00 H HETATM 83 H42 UNL 1 -10.303 2.685 -1.116 1.00 0.00 H HETATM 84 H43 UNL 1 -11.510 1.450 -0.685 1.00 0.00 H HETATM 85 H44 UNL 1 -10.587 1.353 -2.269 1.00 0.00 H HETATM 86 H45 UNL 1 -5.124 -0.735 -2.340 1.00 0.00 H HETATM 87 H46 UNL 1 -3.863 -1.975 -2.436 1.00 0.00 H HETATM 88 H47 UNL 1 -3.584 0.962 -1.856 1.00 0.00 H HETATM 89 H48 UNL 1 -2.532 -0.139 -2.810 1.00 0.00 H HETATM 90 H49 UNL 1 -2.189 -1.577 -0.929 1.00 0.00 H HETATM 91 H50 UNL 1 3.168 1.695 -0.596 1.00 0.00 H HETATM 92 H51 UNL 1 2.994 1.791 1.171 1.00 0.00 H HETATM 93 H52 UNL 1 8.914 0.488 -2.486 1.00 0.00 H HETATM 94 H53 UNL 1 11.053 0.736 -3.630 1.00 0.00 H HETATM 95 H54 UNL 1 13.466 0.866 -3.384 1.00 0.00 H CONECT 1 2 42 43 44 CONECT 2 3 CONECT 3 4 4 40 CONECT 4 5 45 CONECT 5 6 38 38 CONECT 6 7 7 46 CONECT 7 8 47 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 37 48 CONECT 12 13 49 50 CONECT 13 14 51 52 CONECT 14 15 16 20 CONECT 15 53 54 55 CONECT 16 17 17 37 CONECT 17 18 56 CONECT 18 19 57 58 CONECT 19 20 36 59 CONECT 20 21 60 CONECT 21 22 61 62 CONECT 22 23 63 64 CONECT 23 24 25 36 CONECT 24 65 66 67 CONECT 25 26 34 68 CONECT 26 27 28 69 CONECT 27 70 71 72 CONECT 28 29 73 74 CONECT 29 30 75 76 CONECT 30 31 77 78 CONECT 31 32 33 79 CONECT 32 80 81 82 CONECT 33 83 84 85 CONECT 34 35 86 87 CONECT 35 36 88 89 CONECT 36 90 CONECT 37 91 92 CONECT 38 39 93 CONECT 39 40 40 94 CONECT 40 41 CONECT 41 95 END