MODEL 1 REMARK VINA RESULT: -6.6 0.000 0.000 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 -0.660 -1.372 4.157 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -1.791 -1.592 4.954 0.00 0.00 0.055 C ATOM 3 C UNL d 1 0.308 -0.438 4.573 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -2.034 -0.748 6.047 0.00 0.00 0.018 C ATOM 5 C UNL d 1 0.088 0.355 5.699 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -1.105 0.234 6.406 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -0.488 -1.909 2.783 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -0.795 -3.050 2.483 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 0.276 -1.058 2.057 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -0.297 -0.459 0.875 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.831 0.955 1.088 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -2.353 1.046 1.170 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -2.912 0.944 2.587 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 -2.753 -2.681 4.702 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -2.527 -3.855 4.943 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -3.848 -2.183 4.069 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -5.117 -2.768 4.413 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -6.089 -1.746 5.002 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -5.645 -0.300 4.790 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -6.801 0.585 4.343 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 2 REMARK VINA RESULT: -6.4 0.174 4.337 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 -1.845 -1.453 4.933 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -0.724 -1.218 4.125 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -2.072 -0.635 6.056 0.00 0.00 0.018 C ATOM 4 C UNL d 1 0.249 -0.303 4.554 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -1.128 0.317 6.440 0.00 0.00 0.001 C ATOM 6 C UNL d 1 0.055 0.448 5.717 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -2.727 -2.642 4.812 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -2.394 -3.746 5.206 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -3.765 -2.353 3.990 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -5.097 -2.715 4.414 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -5.786 -1.661 5.275 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -5.591 -0.226 4.789 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -6.873 0.459 4.323 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 -0.510 -1.890 2.830 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -0.884 -3.024 2.585 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 0.250 -1.099 2.028 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -0.392 -0.554 0.860 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -0.799 0.908 1.048 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -2.311 1.124 0.997 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -2.951 0.958 2.369 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 3 REMARK VINA RESULT: -6.3 1.433 3.379 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 -1.585 -0.656 3.227 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -2.857 -0.230 3.636 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -0.950 -0.003 2.155 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -3.550 0.705 2.855 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -1.623 0.973 1.421 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -2.941 1.290 1.740 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -0.922 -1.892 3.714 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.445 -2.991 3.635 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 0.159 -1.561 4.462 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 0.026 -1.565 5.899 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 0.692 -0.379 6.591 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -0.093 0.927 6.492 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 0.479 1.929 5.491 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 -3.513 -0.720 4.863 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -3.173 -0.396 5.988 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -4.448 -1.650 4.537 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -5.702 -1.581 5.241 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -6.777 -0.840 4.446 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -7.088 0.549 5.001 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -7.377 1.549 3.888 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 4 REMARK VINA RESULT: -6.3 1.711 5.211 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 -3.979 -2.778 5.179 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -3.480 -1.675 4.473 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -5.328 -2.790 5.579 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -4.276 -0.527 4.345 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -6.132 -1.666 5.391 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -5.591 -0.518 4.820 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -3.135 -3.872 5.723 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -3.237 -5.027 5.346 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -2.486 -3.435 6.830 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -1.178 -3.973 7.115 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.113 -2.914 7.388 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -0.458 -1.525 6.856 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 0.465 -0.414 7.352 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 -2.145 -1.657 3.847 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -1.520 -2.662 3.555 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -1.699 -0.376 3.765 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -0.571 -0.138 2.902 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -0.796 1.048 1.964 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -1.504 0.663 0.665 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -2.902 1.263 0.585 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 5 REMARK VINA RESULT: -6.2 1.609 4.562 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 -2.739 -3.444 5.367 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -1.693 -2.521 5.225 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -2.861 -4.170 6.566 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -0.683 -2.475 6.196 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -1.884 -4.071 7.557 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -0.770 -3.262 7.349 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -3.631 -3.872 4.260 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -3.449 -4.902 3.633 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -4.447 -2.846 3.914 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -5.438 -2.407 4.867 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -5.504 -0.893 5.047 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -6.911 -0.310 4.949 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -7.010 0.953 4.097 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 -1.599 -1.581 4.092 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -1.012 -1.829 3.053 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -2.157 -0.392 4.441 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -1.938 0.713 3.545 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -3.087 0.897 2.554 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -2.615 1.122 1.118 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -1.097 1.067 1.009 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 6 REMARK VINA RESULT: -6.2 1.766 2.449 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 -1.572 -1.565 5.858 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -1.801 -2.908 6.188 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -0.447 -0.906 6.389 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -1.021 -3.512 7.184 0.00 0.00 0.018 C ATOM 5 C UNL d 1 0.363 -1.536 7.333 0.00 0.00 0.001 C ATOM 6 C UNL d 1 0.046 -2.821 7.767 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -2.543 -0.704 5.137 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -3.408 -0.067 5.714 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -2.478 -0.963 3.808 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -1.361 -0.439 3.061 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -1.578 0.971 2.519 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -1.651 1.055 0.996 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -3.055 1.301 0.448 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 -2.834 -3.732 5.532 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -2.757 -4.126 4.381 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -3.900 -3.870 6.363 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -5.205 -3.804 5.759 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -5.839 -2.419 5.889 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -6.153 -1.770 4.542 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -6.875 -0.440 4.711 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 7 REMARK VINA RESULT: -6.2 1.719 3.970 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 -3.351 -1.597 4.532 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -3.891 -2.633 5.307 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -4.141 -0.470 4.238 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -5.259 -2.618 5.613 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -5.488 -0.435 4.602 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -6.058 -1.530 5.245 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -2.053 -1.679 3.815 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.504 -2.740 3.575 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -1.499 -0.444 3.740 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -0.300 -0.277 2.955 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.543 -0.217 1.449 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -1.045 1.134 0.947 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -2.549 1.190 0.688 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 -3.084 -3.753 5.826 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -3.150 -4.891 5.396 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -2.368 -3.336 6.903 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -1.103 -3.984 7.130 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -0.011 -3.000 7.549 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 0.218 -1.884 6.531 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 0.140 -0.507 7.177 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 8 REMARK VINA RESULT: -6.1 1.479 2.450 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 -0.868 -1.625 4.371 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -2.006 -0.959 4.847 0.00 0.00 0.055 C ATOM 3 C UNL d 1 0.305 -1.629 5.148 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -1.900 -0.152 5.989 0.00 0.00 0.018 C ATOM 5 C UNL d 1 0.383 -0.873 6.318 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -0.703 -0.096 6.711 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -0.735 -2.173 2.998 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.229 -3.237 2.666 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 0.204 -1.468 2.319 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -0.053 -1.134 0.939 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.264 0.356 0.686 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -1.422 0.969 1.471 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -1.008 1.650 2.774 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 -3.328 -1.063 4.201 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -3.931 -0.113 3.734 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -3.792 -2.335 4.320 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -4.704 -2.593 5.403 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -4.381 -3.893 6.139 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -2.953 -4.384 5.900 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -2.049 -4.090 7.090 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 9 REMARK VINA RESULT: -6.1 1.760 4.856 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 -2.770 -3.489 5.279 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -1.685 -2.619 5.108 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -2.945 -4.142 6.513 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -0.692 -2.561 6.097 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -1.983 -4.029 7.516 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -0.833 -3.279 7.288 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -3.659 -3.940 4.178 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -3.439 -4.949 3.530 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -4.531 -2.950 3.866 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -5.402 -2.451 4.902 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -5.358 -0.936 5.079 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -6.694 -0.236 4.838 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -7.531 -0.028 6.097 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 -1.530 -1.747 3.928 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -1.022 -2.109 2.881 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -1.930 -0.486 4.239 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -1.319 0.587 3.501 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -0.593 1.580 4.409 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 0.341 0.906 5.414 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -0.220 0.962 6.829 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL