MODEL 1 REMARK VINA RESULT: -5.9 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 12.570 41.360 26.448 0.00 0.00 0.055 A ATOM 2 C UNL d 1 12.821 40.666 25.255 0.00 0.00 0.055 A ATOM 3 C UNL d 1 12.026 40.687 27.551 0.00 0.00 0.018 A ATOM 4 C UNL d 1 12.456 39.315 25.163 0.00 0.00 0.018 A ATOM 5 C UNL d 1 11.684 39.337 27.452 0.00 0.00 0.001 A ATOM 6 C UNL d 1 11.885 38.655 26.255 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 13.431 41.289 24.056 0.00 0.00 0.294 C ATOM 8 O UNL d 1 12.766 41.787 23.160 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 14.777 41.157 24.089 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 15.533 42.294 23.643 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 15.907 43.101 24.855 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 15.619 44.471 24.903 0.00 0.00 0.009 A ATOM 13 C UNL d 1 16.162 45.268 25.909 0.00 0.00 0.001 A ATOM 14 C UNL d 1 16.986 44.699 26.878 0.00 0.00 0.000 A ATOM 15 C UNL d 1 17.226 43.327 26.875 0.00 0.00 0.001 A ATOM 16 C UNL d 1 16.682 42.527 25.871 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 12.753 42.825 26.588 0.00 0.00 0.294 C ATOM 18 O UNL d 1 12.294 43.643 25.814 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 13.620 43.038 27.601 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 13.528 44.280 28.312 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 12.547 44.082 29.463 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 12.416 45.359 30.296 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 12.882 45.173 31.728 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: -5.9 2.540 5.460 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 14.652 44.122 27.361 0.00 0.00 0.055 A ATOM 2 C UNL d 1 14.586 45.186 26.448 0.00 0.00 0.055 A ATOM 3 C UNL d 1 15.884 43.514 27.642 0.00 0.00 0.018 A ATOM 4 C UNL d 1 15.752 45.580 25.775 0.00 0.00 0.018 A ATOM 5 C UNL d 1 17.040 43.928 26.980 0.00 0.00 0.001 A ATOM 6 C UNL d 1 16.973 44.950 26.036 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 13.335 45.911 26.123 0.00 0.00 0.294 C ATOM 8 O UNL d 1 12.854 46.762 26.856 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 12.806 45.443 24.968 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 12.367 46.437 24.029 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 13.564 46.880 23.235 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 14.268 45.957 22.452 0.00 0.00 0.009 A ATOM 13 C UNL d 1 15.502 46.298 21.902 0.00 0.00 0.001 A ATOM 14 C UNL d 1 16.034 47.567 22.122 0.00 0.00 0.000 A ATOM 15 C UNL d 1 15.311 48.514 22.847 0.00 0.00 0.001 A ATOM 16 C UNL d 1 14.076 48.175 23.396 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 13.453 43.516 27.987 0.00 0.00 0.294 C ATOM 18 O UNL d 1 12.795 44.053 28.857 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 13.348 42.248 27.533 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 12.823 42.051 26.213 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 13.507 40.823 25.621 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 14.895 41.176 25.081 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 14.855 42.301 24.063 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: -5.9 1.981 3.786 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 15.093 43.076 26.768 0.00 0.00 0.055 A ATOM 2 C UNL d 1 15.440 42.735 25.452 0.00 0.00 0.055 A ATOM 3 C UNL d 1 15.891 43.970 27.496 0.00 0.00 0.018 A ATOM 4 C UNL d 1 16.627 43.245 24.906 0.00 0.00 0.018 A ATOM 5 C UNL d 1 17.060 44.486 26.934 0.00 0.00 0.001 A ATOM 6 C UNL d 1 17.437 44.113 25.646 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 14.633 41.831 24.599 0.00 0.00 0.294 C ATOM 8 O UNL d 1 14.478 40.646 24.854 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 14.179 42.492 23.509 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 13.046 43.349 23.720 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 13.551 44.762 23.816 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 14.501 45.232 22.900 0.00 0.00 0.009 A ATOM 13 C UNL d 1 15.142 46.450 23.117 0.00 0.00 0.001 A ATOM 14 C UNL d 1 14.830 47.210 24.242 0.00 0.00 0.000 A ATOM 15 C UNL d 1 13.841 46.781 25.125 0.00 0.00 0.001 A ATOM 16 C UNL d 1 13.196 45.564 24.909 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 13.960 42.453 27.495 0.00 0.00 0.294 C ATOM 18 O UNL d 1 14.024 41.378 28.058 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 12.863 43.209 27.274 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 12.099 43.628 28.413 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 12.457 45.082 28.701 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 12.522 45.341 30.208 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 11.871 44.236 31.019 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: -5.7 1.945 5.970 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 14.764 45.195 25.996 0.00 0.00 0.055 A ATOM 2 C UNL d 1 14.619 44.401 27.144 0.00 0.00 0.055 A ATOM 3 C UNL d 1 16.005 45.272 25.347 0.00 0.00 0.018 A ATOM 4 C UNL d 1 15.744 43.748 27.668 0.00 0.00 0.018 A ATOM 5 C UNL d 1 17.113 44.601 25.868 0.00 0.00 0.001 A ATOM 6 C UNL d 1 16.987 43.851 27.035 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 13.336 44.233 27.868 0.00 0.00 0.294 C ATOM 8 O UNL d 1 13.002 44.952 28.798 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 12.666 43.157 27.393 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 12.523 42.053 28.300 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 12.520 40.788 27.487 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 13.248 40.720 26.293 0.00 0.00 0.009 A ATOM 13 C UNL d 1 13.070 39.647 25.422 0.00 0.00 0.001 A ATOM 14 C UNL d 1 12.172 38.631 25.745 0.00 0.00 0.000 A ATOM 15 C UNL d 1 11.491 38.659 26.960 0.00 0.00 0.001 A ATOM 16 C UNL d 1 11.670 39.730 27.834 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 13.684 46.064 25.470 0.00 0.00 0.294 C ATOM 18 O UNL d 1 13.162 46.959 26.106 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 13.312 45.576 24.267 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 12.103 44.808 24.201 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 12.491 43.359 23.923 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 13.658 43.285 22.935 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 14.789 42.404 23.434 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: -5.7 2.169 5.200 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 15.902 43.027 24.710 0.00 0.00 0.055 A ATOM 2 C UNL d 1 15.624 44.397 24.579 0.00 0.00 0.055 A ATOM 3 C UNL d 1 16.588 42.555 25.839 0.00 0.00 0.018 A ATOM 4 C UNL d 1 16.101 45.285 25.553 0.00 0.00 0.018 A ATOM 5 C UNL d 1 17.042 43.449 26.811 0.00 0.00 0.001 A ATOM 6 C UNL d 1 16.812 44.814 26.662 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 14.870 44.974 23.441 0.00 0.00 0.294 C ATOM 8 O UNL d 1 15.415 45.559 22.517 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 13.539 44.814 23.627 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 12.783 46.018 23.831 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 12.464 46.116 25.297 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 12.414 47.369 25.922 0.00 0.00 0.009 A ATOM 13 C UNL d 1 12.350 47.458 27.311 0.00 0.00 0.001 A ATOM 14 C UNL d 1 12.323 46.298 28.082 0.00 0.00 0.000 A ATOM 15 C UNL d 1 12.307 45.048 27.466 0.00 0.00 0.001 A ATOM 16 C UNL d 1 12.369 44.956 26.077 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 15.600 42.033 23.653 0.00 0.00 0.294 C ATOM 18 O UNL d 1 15.979 42.130 22.502 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 14.730 41.137 24.167 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 13.335 41.321 23.887 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 12.604 41.413 25.222 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 13.378 40.681 26.321 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 13.514 41.506 27.588 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: -5.6 1.672 4.263 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 12.711 41.017 25.034 0.00 0.00 0.055 A ATOM 2 C UNL d 1 12.719 40.831 26.425 0.00 0.00 0.055 A ATOM 3 C UNL d 1 12.075 40.082 24.204 0.00 0.00 0.018 A ATOM 4 C UNL d 1 12.145 39.668 26.960 0.00 0.00 0.018 A ATOM 5 C UNL d 1 11.491 38.938 24.751 0.00 0.00 0.001 A ATOM 6 C UNL d 1 11.538 38.723 26.126 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 13.332 41.787 27.377 0.00 0.00 0.294 C ATOM 8 O UNL d 1 14.386 41.562 27.953 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 12.531 42.865 27.543 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 13.023 43.884 28.428 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 13.038 45.183 27.671 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 12.180 46.224 28.047 0.00 0.00 0.009 A ATOM 13 C UNL d 1 12.020 47.335 27.220 0.00 0.00 0.001 A ATOM 14 C UNL d 1 12.724 47.416 26.020 0.00 0.00 0.000 A ATOM 15 C UNL d 1 13.627 46.415 25.669 0.00 0.00 0.001 A ATOM 16 C UNL d 1 13.791 45.304 26.496 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 13.442 42.115 24.359 0.00 0.00 0.294 C ATOM 18 O UNL d 1 12.918 43.139 23.965 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 14.707 41.695 24.139 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 15.745 42.684 24.105 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 16.515 42.590 25.419 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 17.150 43.935 25.778 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 17.134 44.208 27.271 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: -5.6 1.850 5.294 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 15.909 43.121 24.888 0.00 0.00 0.055 A ATOM 2 C UNL d 1 15.181 42.725 26.021 0.00 0.00 0.055 A ATOM 3 C UNL d 1 16.977 44.020 25.018 0.00 0.00 0.018 A ATOM 4 C UNL d 1 15.495 43.293 27.264 0.00 0.00 0.018 A ATOM 5 C UNL d 1 17.291 44.563 26.265 0.00 0.00 0.001 A ATOM 6 C UNL d 1 16.542 44.212 27.385 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 14.065 41.750 25.979 0.00 0.00 0.294 C ATOM 8 O UNL d 1 14.213 40.565 26.234 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 12.928 42.355 25.564 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 11.800 42.248 26.446 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 11.890 43.370 27.444 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 11.990 44.695 27.003 0.00 0.00 0.009 A ATOM 13 C UNL d 1 12.304 45.712 27.902 0.00 0.00 0.001 A ATOM 14 C UNL d 1 12.509 45.413 29.247 0.00 0.00 0.000 A ATOM 15 C UNL d 1 12.349 44.107 29.706 0.00 0.00 0.001 A ATOM 16 C UNL d 1 12.032 43.088 28.809 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 15.543 42.719 23.508 0.00 0.00 0.294 C ATOM 18 O UNL d 1 15.647 41.585 23.081 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 15.244 43.840 22.818 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 13.872 44.061 22.462 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 13.303 45.090 23.434 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 14.257 46.277 23.596 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 14.466 46.663 25.048 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: -5.6 1.948 5.554 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 15.604 43.830 24.491 0.00 0.00 0.055 A ATOM 2 C UNL d 1 15.637 45.073 25.143 0.00 0.00 0.055 A ATOM 3 C UNL d 1 16.279 42.731 25.042 0.00 0.00 0.018 A ATOM 4 C UNL d 1 16.408 45.212 26.306 0.00 0.00 0.018 A ATOM 5 C UNL d 1 17.027 42.879 26.212 0.00 0.00 0.001 A ATOM 6 C UNL d 1 17.104 44.121 26.836 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 14.921 46.275 24.652 0.00 0.00 0.294 C ATOM 8 O UNL d 1 15.216 46.840 23.610 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 13.980 46.660 25.546 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 12.760 45.902 25.540 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 12.573 45.321 26.913 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 12.179 46.144 27.976 0.00 0.00 0.009 A ATOM 13 C UNL d 1 12.227 45.670 29.286 0.00 0.00 0.001 A ATOM 14 C UNL d 1 12.657 44.369 29.540 0.00 0.00 0.000 A ATOM 15 C UNL d 1 12.990 43.523 28.484 0.00 0.00 0.001 A ATOM 16 C UNL d 1 12.941 43.994 27.173 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 14.970 43.625 23.167 0.00 0.00 0.294 C ATOM 18 O UNL d 1 15.523 43.849 22.107 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 13.673 43.314 23.375 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 13.264 41.959 23.143 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 12.480 41.496 24.367 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 13.112 40.245 24.981 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 13.651 40.489 26.378 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: -5.6 2.135 4.676 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 15.832 44.509 24.706 0.00 0.00 0.055 A ATOM 2 C UNL d 1 16.019 43.118 24.727 0.00 0.00 0.055 A ATOM 3 C UNL d 1 16.316 45.298 25.759 0.00 0.00 0.018 A ATOM 4 C UNL d 1 16.630 42.530 25.844 0.00 0.00 0.018 A ATOM 5 C UNL d 1 16.940 44.702 26.856 0.00 0.00 0.001 A ATOM 6 C UNL d 1 17.084 43.317 26.906 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 15.576 42.215 23.638 0.00 0.00 0.294 C ATOM 8 O UNL d 1 15.870 42.398 22.467 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 14.772 41.243 24.130 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 13.376 41.569 24.226 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 13.081 41.906 25.662 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 12.529 43.150 25.992 0.00 0.00 0.009 A ATOM 13 C UNL d 1 12.468 43.560 27.322 0.00 0.00 0.001 A ATOM 14 C UNL d 1 12.945 42.725 28.330 0.00 0.00 0.000 A ATOM 15 C UNL d 1 13.437 41.459 28.016 0.00 0.00 0.001 A ATOM 16 C UNL d 1 13.498 41.046 26.686 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 15.042 45.205 23.662 0.00 0.00 0.294 C ATOM 18 O UNL d 1 15.529 45.730 22.679 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 13.763 45.274 24.090 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 13.038 46.486 23.841 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 13.377 47.466 24.959 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 12.165 47.708 25.861 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 12.399 47.249 27.289 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