MODEL 1 REMARK VINA RESULT: -6.8 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 30.269 76.319 104.534 0.00 0.00 0.055 A ATOM 2 C UNL d 1 30.357 74.920 104.463 0.00 0.00 0.055 A ATOM 3 C UNL d 1 29.014 76.940 104.617 0.00 0.00 0.018 A ATOM 4 C UNL d 1 29.177 74.165 104.406 0.00 0.00 0.018 A ATOM 5 C UNL d 1 27.847 76.175 104.579 0.00 0.00 0.001 A ATOM 6 C UNL d 1 27.927 74.789 104.458 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 31.641 74.181 104.413 0.00 0.00 0.294 C ATOM 8 O UNL d 1 32.049 73.632 103.400 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 32.220 74.160 105.636 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 33.636 73.918 105.657 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 34.276 75.008 106.471 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 33.625 75.514 107.603 0.00 0.00 0.009 A ATOM 13 C UNL d 1 34.093 76.671 108.224 0.00 0.00 0.001 A ATOM 14 C UNL d 1 35.220 77.320 107.725 0.00 0.00 0.000 A ATOM 15 C UNL d 1 35.912 76.788 106.638 0.00 0.00 0.001 A ATOM 16 C UNL d 1 35.447 75.630 106.017 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 31.446 77.213 104.419 0.00 0.00 0.294 C ATOM 18 O UNL d 1 32.150 77.532 105.357 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 31.473 77.699 103.160 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 32.289 77.018 102.196 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 33.637 76.736 102.850 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 34.714 77.682 102.314 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 35.444 78.422 103.420 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: -6.7 1.313 3.362 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 29.600 75.608 104.456 0.00 0.00 0.055 A ATOM 2 C UNL d 1 30.146 76.796 103.946 0.00 0.00 0.055 A ATOM 3 C UNL d 1 28.380 75.636 105.148 0.00 0.00 0.018 A ATOM 4 C UNL d 1 29.491 78.010 104.199 0.00 0.00 0.018 A ATOM 5 C UNL d 1 27.729 76.849 105.376 0.00 0.00 0.001 A ATOM 6 C UNL d 1 28.290 78.038 104.916 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 31.407 76.852 103.169 0.00 0.00 0.294 C ATOM 8 O UNL d 1 31.525 76.345 102.064 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 32.375 77.467 103.888 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 33.702 76.938 103.737 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 34.285 76.761 105.112 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 33.452 76.803 106.238 0.00 0.00 0.009 A ATOM 13 C UNL d 1 34.003 76.872 107.516 0.00 0.00 0.001 A ATOM 14 C UNL d 1 35.387 76.886 107.677 0.00 0.00 0.000 A ATOM 15 C UNL d 1 36.222 76.780 106.567 0.00 0.00 0.001 A ATOM 16 C UNL d 1 35.674 76.709 105.287 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 30.301 74.303 104.398 0.00 0.00 0.294 C ATOM 18 O UNL d 1 29.794 73.277 103.988 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 31.495 74.450 105.013 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 32.587 73.639 104.556 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 33.109 72.851 105.753 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 34.538 73.272 106.104 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 34.845 73.119 107.582 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: -6.6 1.781 2.730 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 30.279 78.102 101.989 0.00 0.00 0.055 A ATOM 2 C UNL d 1 30.217 77.414 103.211 0.00 0.00 0.055 A ATOM 3 C UNL d 1 29.196 78.890 101.572 0.00 0.00 0.018 A ATOM 4 C UNL d 1 29.037 77.471 103.966 0.00 0.00 0.018 A ATOM 5 C UNL d 1 28.034 78.953 102.343 0.00 0.00 0.001 A ATOM 6 C UNL d 1 27.948 78.233 103.532 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 31.329 76.592 103.746 0.00 0.00 0.294 C ATOM 8 O UNL d 1 31.647 75.516 103.263 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 31.859 77.176 104.846 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 31.634 76.493 106.090 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 32.975 76.114 106.654 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 33.655 76.998 107.502 0.00 0.00 0.009 A ATOM 13 C UNL d 1 34.986 76.761 107.841 0.00 0.00 0.001 A ATOM 14 C UNL d 1 35.640 75.635 107.346 0.00 0.00 0.000 A ATOM 15 C UNL d 1 34.952 74.717 106.555 0.00 0.00 0.001 A ATOM 16 C UNL d 1 33.620 74.951 106.215 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 31.406 77.963 101.036 0.00 0.00 0.294 C ATOM 18 O UNL d 1 31.434 77.150 100.132 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 32.404 78.768 101.457 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 33.733 78.483 100.998 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 34.390 77.564 102.023 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 35.234 78.367 103.015 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 35.556 77.582 104.274 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: -6.6 1.332 4.747 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 33.721 75.600 106.032 0.00 0.00 0.055 A ATOM 2 C UNL d 1 33.283 74.377 105.501 0.00 0.00 0.055 A ATOM 3 C UNL d 1 34.747 75.623 106.987 0.00 0.00 0.018 A ATOM 4 C UNL d 1 33.836 73.185 105.991 0.00 0.00 0.018 A ATOM 5 C UNL d 1 35.302 74.430 107.452 0.00 0.00 0.001 A ATOM 6 C UNL d 1 34.838 73.211 106.966 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 32.233 74.264 104.460 0.00 0.00 0.294 C ATOM 8 O UNL d 1 32.489 74.210 103.267 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 31.004 74.299 105.026 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 29.914 74.610 104.143 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 29.632 76.082 104.262 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 28.787 76.555 105.274 0.00 0.00 0.009 A ATOM 13 C UNL d 1 28.337 77.873 105.254 0.00 0.00 0.001 A ATOM 14 C UNL d 1 28.737 78.729 104.230 0.00 0.00 0.000 A ATOM 15 C UNL d 1 29.628 78.285 103.254 0.00 0.00 0.001 A ATOM 16 C UNL d 1 30.081 76.967 103.273 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 33.079 76.898 105.714 0.00 0.00 0.294 C ATOM 18 O UNL d 1 32.295 77.466 106.449 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 33.403 77.218 104.443 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 34.784 77.468 104.146 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 34.887 77.784 102.657 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 33.565 77.493 101.943 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 33.203 78.561 100.928 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: -6.5 1.346 2.104 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 31.346 76.343 104.080 0.00 0.00 0.055 A ATOM 2 C UNL d 1 30.990 74.994 104.227 0.00 0.00 0.055 A ATOM 3 C UNL d 1 30.419 77.351 104.385 0.00 0.00 0.018 A ATOM 4 C UNL d 1 29.680 74.673 104.614 0.00 0.00 0.018 A ATOM 5 C UNL d 1 29.125 77.018 104.787 0.00 0.00 0.001 A ATOM 6 C UNL d 1 28.750 75.681 104.888 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 31.918 73.868 103.966 0.00 0.00 0.294 C ATOM 8 O UNL d 1 31.572 72.847 103.391 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 33.132 74.123 104.507 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 33.344 73.626 105.838 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 33.926 74.744 106.658 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 33.081 75.606 107.369 0.00 0.00 0.009 A ATOM 13 C UNL d 1 33.587 76.773 107.938 0.00 0.00 0.001 A ATOM 14 C UNL d 1 34.940 77.080 107.810 0.00 0.00 0.000 A ATOM 15 C UNL d 1 35.799 76.197 107.159 0.00 0.00 0.001 A ATOM 16 C UNL d 1 35.296 75.028 106.590 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 32.641 76.782 103.507 0.00 0.00 0.294 C ATOM 18 O UNL d 1 33.552 77.247 104.165 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 32.541 76.714 102.162 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 32.923 77.870 101.403 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 31.649 78.503 100.852 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 30.610 77.432 100.510 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 29.214 77.804 100.974 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: -6.5 1.474 4.392 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 32.896 77.694 101.938 0.00 0.00 0.055 A ATOM 2 C UNL d 1 33.269 76.881 103.019 0.00 0.00 0.055 A ATOM 3 C UNL d 1 33.790 78.652 101.438 0.00 0.00 0.018 A ATOM 4 C UNL d 1 34.514 77.089 103.630 0.00 0.00 0.018 A ATOM 5 C UNL d 1 35.034 78.837 102.044 0.00 0.00 0.001 A ATOM 6 C UNL d 1 35.391 78.067 103.148 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 32.404 75.818 103.583 0.00 0.00 0.294 C ATOM 8 O UNL d 1 32.354 74.690 103.118 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 31.663 76.307 104.605 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 31.588 75.482 105.779 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 32.904 75.589 106.500 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 33.267 76.789 107.123 0.00 0.00 0.009 A ATOM 13 C UNL d 1 34.567 76.972 107.590 0.00 0.00 0.001 A ATOM 14 C UNL d 1 35.508 75.954 107.446 0.00 0.00 0.000 A ATOM 15 C UNL d 1 35.138 74.733 106.885 0.00 0.00 0.001 A ATOM 16 C UNL d 1 33.837 74.547 106.420 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 31.540 77.675 101.339 0.00 0.00 0.294 C ATOM 18 O UNL d 1 31.236 77.013 100.366 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 30.800 78.616 101.965 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 29.440 78.294 102.286 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 29.209 78.664 103.748 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 28.371 77.597 104.457 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 28.264 76.312 103.657 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: -6.5 1.652 3.025 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 30.975 77.044 103.292 0.00 0.00 0.055 A ATOM 2 C UNL d 1 30.615 77.274 104.629 0.00 0.00 0.055 A ATOM 3 C UNL d 1 30.006 77.122 102.281 0.00 0.00 0.018 A ATOM 4 C UNL d 1 29.268 77.512 104.941 0.00 0.00 0.018 A ATOM 5 C UNL d 1 28.672 77.379 102.603 0.00 0.00 0.001 A ATOM 6 C UNL d 1 28.300 77.559 103.933 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 31.581 77.251 105.753 0.00 0.00 0.294 C ATOM 8 O UNL d 1 32.259 78.219 106.062 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 31.631 76.016 106.305 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 32.593 75.835 107.357 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 33.512 74.717 106.950 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 33.214 73.936 105.826 0.00 0.00 0.009 A ATOM 13 C UNL d 1 33.924 72.764 105.577 0.00 0.00 0.001 A ATOM 14 C UNL d 1 34.943 72.371 106.442 0.00 0.00 0.000 A ATOM 15 C UNL d 1 35.289 73.174 107.527 0.00 0.00 0.001 A ATOM 16 C UNL d 1 34.581 74.349 107.777 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 32.331 76.609 102.880 0.00 0.00 0.294 C ATOM 18 O UNL d 1 32.678 75.446 102.805 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 33.102 77.712 102.773 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 34.504 77.528 102.528 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 35.253 77.952 103.787 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 35.270 76.823 104.820 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 36.244 77.084 105.954 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: -6.4 1.524 5.785 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 33.242 74.655 105.452 0.00 0.00 0.055 A ATOM 2 C UNL d 1 33.801 75.928 105.644 0.00 0.00 0.055 A ATOM 3 C UNL d 1 33.781 73.544 106.116 0.00 0.00 0.018 A ATOM 4 C UNL d 1 34.942 76.057 106.450 0.00 0.00 0.018 A ATOM 5 C UNL d 1 34.906 73.689 106.931 0.00 0.00 0.001 A ATOM 6 C UNL d 1 35.495 74.941 107.086 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 33.271 77.160 105.013 0.00 0.00 0.294 C ATOM 8 O UNL d 1 32.194 77.648 105.320 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 34.108 77.590 104.041 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 34.059 76.864 102.802 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 33.183 77.635 101.853 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 33.716 78.695 101.109 0.00 0.00 0.009 A ATOM 13 C UNL d 1 32.873 79.555 100.409 0.00 0.00 0.001 A ATOM 14 C UNL d 1 31.495 79.355 100.439 0.00 0.00 0.000 A ATOM 15 C UNL d 1 30.960 78.266 101.124 0.00 0.00 0.001 A ATOM 16 C UNL d 1 31.802 77.402 101.823 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 32.152 74.386 104.483 0.00 0.00 0.294 C ATOM 18 O UNL d 1 32.336 74.089 103.319 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 30.982 74.683 105.088 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 29.892 75.114 104.260 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 29.221 76.294 104.956 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 28.622 77.264 103.935 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 28.939 78.714 104.252 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: -6.3 1.315 3.706 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 30.548 74.705 104.188 0.00 0.00 0.055 A ATOM 2 C UNL d 1 30.168 76.056 104.211 0.00 0.00 0.055 A ATOM 3 C UNL d 1 29.582 73.701 104.352 0.00 0.00 0.018 A ATOM 4 C UNL d 1 28.829 76.383 104.467 0.00 0.00 0.018 A ATOM 5 C UNL d 1 28.249 74.040 104.588 0.00 0.00 0.001 A ATOM 6 C UNL d 1 27.874 75.380 104.660 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 31.116 77.177 104.007 0.00 0.00 0.294 C ATOM 8 O UNL d 1 31.594 77.448 102.915 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 31.401 77.774 105.187 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 31.842 76.904 106.242 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 33.338 77.023 106.340 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 34.126 76.933 105.185 0.00 0.00 0.009 A ATOM 13 C UNL d 1 35.510 76.809 105.288 0.00 0.00 0.001 A ATOM 14 C UNL d 1 36.115 76.787 106.543 0.00 0.00 0.000 A ATOM 15 C UNL d 1 35.345 76.941 107.694 0.00 0.00 0.001 A ATOM 16 C UNL d 1 33.960 77.066 107.594 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 31.960 74.261 104.103 0.00 0.00 0.294 C ATOM 18 O UNL d 1 32.609 74.252 103.075 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 32.302 73.744 105.303 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 33.323 72.737 105.332 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 34.534 73.327 106.048 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 34.277 73.444 107.552 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 34.926 72.323 108.344 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