MODEL 1 REMARK VINA RESULT: -8.5 0.000 0.000 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 112.028 87.323 51.882 0.00 0.00 0.055 A ATOM 2 C UNL d 1 111.510 87.537 50.595 0.00 0.00 0.055 A ATOM 3 C UNL d 1 111.747 88.233 52.912 0.00 0.00 0.018 A ATOM 4 C UNL d 1 110.770 88.702 50.344 0.00 0.00 0.018 A ATOM 5 C UNL d 1 110.993 89.378 52.652 0.00 0.00 0.001 A ATOM 6 C UNL d 1 110.517 89.621 51.366 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 111.725 86.608 49.460 0.00 0.00 0.294 C ATOM 8 O UNL d 1 112.570 86.801 48.600 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 110.823 85.599 49.501 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 111.216 84.378 48.853 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 111.653 83.413 49.920 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 113.011 83.101 50.070 0.00 0.00 0.009 A ATOM 13 C UNL d 1 113.402 82.045 50.891 0.00 0.00 0.001 A ATOM 14 C UNL d 1 112.441 81.303 51.574 0.00 0.00 0.000 A ATOM 15 C UNL d 1 111.093 81.646 51.481 0.00 0.00 0.001 A ATOM 16 C UNL d 1 110.700 82.704 50.662 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 112.967 86.222 52.206 0.00 0.00 0.294 C ATOM 18 O UNL d 1 112.651 85.218 52.815 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 114.207 86.619 51.847 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 115.255 86.498 52.819 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 115.471 87.875 53.439 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 115.540 87.782 54.966 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 115.219 86.391 55.481 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 2 REMARK VINA RESULT: -8.4 1.348 2.212 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 112.619 87.985 51.689 0.00 0.00 0.055 A ATOM 2 C UNL d 1 111.885 88.054 50.495 0.00 0.00 0.055 A ATOM 3 C UNL d 1 112.167 88.663 52.831 0.00 0.00 0.018 A ATOM 4 C UNL d 1 110.739 88.862 50.445 0.00 0.00 0.018 A ATOM 5 C UNL d 1 111.015 89.449 52.773 0.00 0.00 0.001 A ATOM 6 C UNL d 1 110.309 89.561 51.577 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 112.268 87.338 49.255 0.00 0.00 0.294 C ATOM 8 O UNL d 1 113.025 87.816 48.423 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 111.613 86.156 49.172 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 112.348 85.070 48.587 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 112.112 83.848 49.431 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 110.811 83.501 49.815 0.00 0.00 0.009 A ATOM 13 C UNL d 1 110.602 82.516 50.779 0.00 0.00 0.001 A ATOM 14 C UNL d 1 111.691 81.866 51.356 0.00 0.00 0.000 A ATOM 15 C UNL d 1 112.987 82.160 50.934 0.00 0.00 0.001 A ATOM 16 C UNL d 1 113.197 83.143 49.968 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 113.933 87.308 51.795 0.00 0.00 0.294 C ATOM 18 O UNL d 1 115.002 87.881 51.713 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 113.708 85.976 51.835 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 114.338 85.223 52.881 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 113.336 85.089 54.023 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 111.937 84.772 53.489 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 111.123 83.927 54.451 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 3 REMARK VINA RESULT: -8.3 1.466 3.577 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 113.847 87.837 50.798 0.00 0.00 0.055 A ATOM 2 C UNL d 1 113.212 86.596 50.964 0.00 0.00 0.055 A ATOM 3 C UNL d 1 114.893 88.211 51.654 0.00 0.00 0.018 A ATOM 4 C UNL d 1 113.593 85.775 52.035 0.00 0.00 0.018 A ATOM 5 C UNL d 1 115.275 87.375 52.705 0.00 0.00 0.001 A ATOM 6 C UNL d 1 114.616 86.165 52.905 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 112.127 86.106 50.082 0.00 0.00 0.294 C ATOM 8 O UNL d 1 110.944 86.291 50.324 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 112.643 85.393 49.053 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 111.936 84.193 48.703 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 112.057 83.236 49.856 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 113.313 82.744 50.232 0.00 0.00 0.009 A ATOM 13 C UNL d 1 113.413 81.690 51.138 0.00 0.00 0.001 A ATOM 14 C UNL d 1 112.259 81.130 51.682 0.00 0.00 0.000 A ATOM 15 C UNL d 1 111.008 81.655 51.364 0.00 0.00 0.001 A ATOM 16 C UNL d 1 110.906 82.710 50.459 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 113.399 88.851 49.813 0.00 0.00 0.294 C ATOM 18 O UNL d 1 113.701 88.833 48.635 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 112.762 89.830 50.490 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 111.442 90.191 50.060 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 110.448 89.378 50.883 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 110.546 89.737 52.368 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 111.415 88.766 53.147 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 4 REMARK VINA RESULT: -7.9 0.782 5.456 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 111.552 87.103 50.650 0.00 0.00 0.055 A ATOM 2 C UNL d 1 111.962 86.873 51.972 0.00 0.00 0.055 A ATOM 3 C UNL d 1 111.036 88.355 50.284 0.00 0.00 0.018 A ATOM 4 C UNL d 1 111.784 87.884 52.928 0.00 0.00 0.018 A ATOM 5 C UNL d 1 110.882 89.360 51.240 0.00 0.00 0.001 A ATOM 6 C UNL d 1 111.242 89.121 52.564 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 112.554 85.595 52.436 0.00 0.00 0.294 C ATOM 8 O UNL d 1 111.967 84.827 53.183 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 113.818 85.465 51.971 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 114.807 85.073 52.936 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 115.064 86.250 53.835 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 115.443 87.482 53.287 0.00 0.00 0.009 A ATOM 13 C UNL d 1 115.904 88.505 54.113 0.00 0.00 0.001 A ATOM 14 C UNL d 1 115.978 88.308 55.490 0.00 0.00 0.000 A ATOM 15 C UNL d 1 115.543 87.108 56.050 0.00 0.00 0.001 A ATOM 16 C UNL d 1 115.079 86.084 55.226 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 111.531 86.046 49.612 0.00 0.00 0.294 C ATOM 18 O UNL d 1 112.229 86.058 48.616 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 110.519 85.201 49.903 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 110.643 83.836 49.480 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 110.421 82.951 50.702 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 111.681 82.146 51.030 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 112.910 82.664 50.306 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 5 REMARK VINA RESULT: -7.6 2.007 4.689 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 113.258 88.066 53.210 0.00 0.00 0.055 A ATOM 2 C UNL d 1 113.401 87.297 54.375 0.00 0.00 0.055 A ATOM 3 C UNL d 1 114.380 88.676 52.630 0.00 0.00 0.018 A ATOM 4 C UNL d 1 114.662 87.207 54.983 0.00 0.00 0.018 A ATOM 5 C UNL d 1 115.633 88.563 53.235 0.00 0.00 0.001 A ATOM 6 C UNL d 1 115.772 87.842 54.418 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 112.277 86.586 55.031 0.00 0.00 0.294 C ATOM 8 O UNL d 1 111.446 87.158 55.720 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 112.367 85.254 54.806 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 111.195 84.629 54.257 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 111.596 83.943 52.981 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 110.758 82.977 52.410 0.00 0.00 0.009 A ATOM 13 C UNL d 1 111.218 82.177 51.366 0.00 0.00 0.001 A ATOM 14 C UNL d 1 112.513 82.344 50.880 0.00 0.00 0.000 A ATOM 15 C UNL d 1 113.331 83.346 51.399 0.00 0.00 0.001 A ATOM 16 C UNL d 1 112.872 84.149 52.441 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 111.944 88.369 52.595 0.00 0.00 0.294 C ATOM 18 O UNL d 1 111.246 89.313 52.913 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 111.629 87.346 51.771 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 111.639 87.597 50.359 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 112.801 86.812 49.758 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 112.301 85.797 48.727 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 110.978 85.168 49.122 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 6 REMARK VINA RESULT: -7.6 1.763 4.488 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 111.956 88.073 50.462 0.00 0.00 0.055 A ATOM 2 C UNL d 1 112.704 88.036 51.649 0.00 0.00 0.055 A ATOM 3 C UNL d 1 110.774 88.825 50.400 0.00 0.00 0.018 A ATOM 4 C UNL d 1 112.216 88.702 52.783 0.00 0.00 0.018 A ATOM 5 C UNL d 1 110.309 89.499 51.530 0.00 0.00 0.001 A ATOM 6 C UNL d 1 111.021 89.426 52.725 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 113.983 87.300 51.790 0.00 0.00 0.294 C ATOM 8 O UNL d 1 115.064 87.864 51.862 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 113.764 85.965 51.755 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 114.268 85.216 52.872 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 113.149 85.065 53.865 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 113.347 85.418 55.206 0.00 0.00 0.009 A ATOM 13 C UNL d 1 112.404 85.069 56.171 0.00 0.00 0.001 A ATOM 14 C UNL d 1 111.254 84.376 55.801 0.00 0.00 0.000 A ATOM 15 C UNL d 1 111.018 84.076 54.460 0.00 0.00 0.001 A ATOM 16 C UNL d 1 111.958 84.426 53.493 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 112.290 87.261 49.268 0.00 0.00 0.294 C ATOM 18 O UNL d 1 113.105 87.592 48.427 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 111.434 86.218 49.225 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 111.890 85.001 48.617 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 111.711 83.880 49.635 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 113.045 83.188 49.926 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 112.916 82.086 50.961 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 7 REMARK VINA RESULT: -7.6 2.116 4.269 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 113.176 87.587 54.081 0.00 0.00 0.055 A ATOM 2 C UNL d 1 113.033 88.431 52.970 0.00 0.00 0.055 A ATOM 3 C UNL d 1 114.453 87.298 54.584 0.00 0.00 0.018 A ATOM 4 C UNL d 1 114.184 88.922 52.334 0.00 0.00 0.018 A ATOM 5 C UNL d 1 115.589 87.808 53.953 0.00 0.00 0.001 A ATOM 6 C UNL d 1 115.456 88.607 52.820 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 111.722 88.820 52.398 0.00 0.00 0.294 C ATOM 8 O UNL d 1 111.122 89.826 52.744 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 111.292 87.880 51.524 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 111.946 87.864 50.245 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 112.299 86.438 49.928 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 111.779 85.824 48.781 0.00 0.00 0.009 A ATOM 13 C UNL d 1 111.909 84.449 48.600 0.00 0.00 0.001 A ATOM 14 C UNL d 1 112.569 83.681 49.557 0.00 0.00 0.000 A ATOM 15 C UNL d 1 113.146 84.292 50.669 0.00 0.00 0.001 A ATOM 16 C UNL d 1 113.019 85.668 50.851 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 112.038 86.876 54.711 0.00 0.00 0.294 C ATOM 18 O UNL d 1 111.494 87.240 55.736 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 111.850 85.721 54.039 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 112.005 84.492 54.762 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 110.786 83.624 54.468 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 110.907 82.958 53.095 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 109.841 83.428 52.123 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 8 REMARK VINA RESULT: -7.5 1.927 5.799 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 113.114 86.565 50.774 0.00 0.00 0.055 A ATOM 2 C UNL d 1 113.747 86.449 52.022 0.00 0.00 0.055 A ATOM 3 C UNL d 1 113.348 87.690 49.971 0.00 0.00 0.018 A ATOM 4 C UNL d 1 114.554 87.501 52.477 0.00 0.00 0.018 A ATOM 5 C UNL d 1 114.170 88.722 50.427 0.00 0.00 0.001 A ATOM 6 C UNL d 1 114.761 88.636 51.685 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 113.587 85.277 52.916 0.00 0.00 0.294 C ATOM 8 O UNL d 1 114.265 84.267 52.808 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 112.568 85.482 53.783 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 112.814 85.099 55.145 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 113.684 86.154 55.769 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 115.058 85.928 55.927 0.00 0.00 0.009 A ATOM 13 C UNL d 1 115.826 86.792 56.704 0.00 0.00 0.001 A ATOM 14 C UNL d 1 115.231 87.892 57.318 0.00 0.00 0.000 A ATOM 15 C UNL d 1 113.878 88.160 57.114 0.00 0.00 0.001 A ATOM 16 C UNL d 1 113.108 87.299 56.335 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 112.106 85.596 50.283 0.00 0.00 0.294 C ATOM 18 O UNL d 1 110.908 85.714 50.459 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 112.768 84.535 49.774 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 112.066 83.287 49.686 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 112.689 82.333 50.701 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 111.613 81.677 51.568 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 110.804 82.688 52.359 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 9 REMARK VINA RESULT: -7.5 1.509 2.177 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 113.024 87.068 51.919 0.00 0.00 0.055 A ATOM 2 C UNL d 1 112.759 87.404 50.583 0.00 0.00 0.055 A ATOM 3 C UNL d 1 113.855 87.888 52.698 0.00 0.00 0.018 A ATOM 4 C UNL d 1 113.390 88.526 50.024 0.00 0.00 0.018 A ATOM 5 C UNL d 1 114.461 89.012 52.134 0.00 0.00 0.001 A ATOM 6 C UNL d 1 114.241 89.323 50.795 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 111.863 86.618 49.702 0.00 0.00 0.294 C ATOM 8 O UNL d 1 110.649 86.752 49.706 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 112.578 85.723 48.981 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 111.840 84.611 48.449 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 111.889 83.500 49.461 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 110.703 83.004 50.017 0.00 0.00 0.009 A ATOM 13 C UNL d 1 110.747 82.147 51.114 0.00 0.00 0.001 A ATOM 14 C UNL d 1 111.975 81.770 51.655 0.00 0.00 0.000 A ATOM 15 C UNL d 1 113.161 82.208 51.068 0.00 0.00 0.001 A ATOM 16 C UNL d 1 113.120 83.064 49.969 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 112.553 85.812 52.549 0.00 0.00 0.294 C ATOM 18 O UNL d 1 111.444 85.342 52.380 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 113.498 85.409 53.425 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 113.067 84.972 54.721 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 113.720 85.882 55.757 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 115.228 85.990 55.517 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 115.772 87.369 55.842 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL