MODEL 1 REMARK VINA RESULT: -4.1 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 -3.789 -14.336 5.790 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -4.246 -15.531 6.362 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -4.437 -13.127 6.105 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -5.448 -15.529 7.084 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -5.599 -13.126 6.877 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -6.131 -14.333 7.323 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -2.782 -14.262 4.701 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.671 -13.787 4.868 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -3.377 -14.535 3.515 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -2.986 -15.732 2.810 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.154 -16.626 2.403 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -5.501 -16.206 2.986 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -6.452 -17.365 3.271 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 -3.517 -16.808 6.246 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -4.012 -17.833 5.810 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -2.282 -16.678 6.799 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -1.344 -17.740 6.545 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -0.538 -17.512 5.266 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -0.542 -18.719 4.328 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -0.427 -18.298 2.868 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: -4.1 0.158 4.166 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 -4.339 -15.528 6.296 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -3.883 -14.339 5.711 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -5.477 -15.500 7.122 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -4.450 -13.119 6.107 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -6.075 -14.286 7.462 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -5.531 -13.093 6.995 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -3.589 -16.810 6.274 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -4.077 -17.847 5.859 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -2.457 -16.684 7.009 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -1.355 -17.572 6.728 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.722 -17.367 5.355 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -0.609 -18.640 4.519 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -0.486 -18.397 3.017 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 -2.825 -14.301 4.683 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -1.669 -13.993 4.913 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -3.369 -14.546 3.463 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -3.031 -15.801 2.844 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -4.251 -16.504 2.247 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -5.562 -16.120 2.932 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -6.386 -17.348 3.301 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: -4.0 1.672 4.806 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 -3.174 -16.451 3.557 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -4.211 -16.696 4.468 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -3.469 -15.844 2.322 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -5.540 -16.507 4.061 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -4.791 -15.601 1.950 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -5.828 -15.979 2.799 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -1.791 -16.969 3.707 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -0.935 -16.377 4.342 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -1.594 -17.992 2.839 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -0.376 -18.758 2.946 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.504 -20.204 2.474 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -0.403 -21.241 3.591 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -0.588 -20.672 4.995 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 -3.975 -17.145 5.853 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -4.000 -18.313 6.200 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -3.846 -16.063 6.666 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -4.908 -15.832 7.609 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -5.730 -14.589 7.268 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -5.008 -13.629 6.324 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -5.767 -12.318 6.164 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: -3.9 1.674 4.154 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 -4.291 -16.799 4.363 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -3.279 -16.530 3.431 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -5.630 -16.530 4.024 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -3.594 -15.826 2.260 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -5.943 -15.885 2.827 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -4.920 -15.489 1.970 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -4.046 -17.168 5.780 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -3.795 -18.309 6.125 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -4.408 -16.138 6.584 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -3.464 -15.067 6.795 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.866 -13.744 6.150 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -5.374 -13.514 6.076 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -6.048 -13.322 7.433 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 -1.879 -16.956 3.619 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -1.069 -16.342 4.291 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -1.629 -18.046 2.848 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -0.359 -18.696 3.038 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -0.333 -20.108 2.452 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -0.557 -21.199 3.498 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -0.485 -20.645 4.915 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: -3.9 1.887 4.359 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 -3.159 -16.463 3.558 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -4.202 -16.673 4.471 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -3.438 -15.865 2.315 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -5.526 -16.461 4.059 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -4.754 -15.598 1.938 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -5.800 -15.942 2.789 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -1.788 -17.011 3.717 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -0.921 -16.433 4.350 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -1.611 -18.043 2.857 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -0.356 -18.756 2.889 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.464 -20.229 2.507 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -0.486 -21.186 3.697 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -0.504 -20.496 5.059 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 -3.978 -17.110 5.861 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -3.867 -18.277 6.195 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -4.033 -16.035 6.690 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -2.779 -15.541 7.194 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -2.672 -14.019 7.102 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -3.286 -13.447 5.824 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -2.220 -13.108 4.790 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: -3.9 1.582 4.043 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 -4.470 -16.206 4.840 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -3.226 -16.351 4.211 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -5.627 -16.043 4.056 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -3.130 -16.142 2.827 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -5.529 -15.898 2.672 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -4.276 -15.897 2.064 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -4.649 -16.009 6.301 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -4.227 -16.803 7.125 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -5.544 -15.015 6.517 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -5.081 -13.799 7.142 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.458 -12.797 6.174 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -2.931 -12.774 6.191 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -2.289 -12.701 4.808 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 -1.996 -16.720 4.936 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -1.227 -15.908 5.421 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -1.815 -18.065 4.869 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -0.537 -18.523 4.390 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -0.529 -18.750 2.878 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -0.340 -20.215 2.489 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -0.435 -21.137 3.698 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: -3.7 1.610 4.251 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 -4.234 -15.397 6.702 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -3.966 -14.268 5.916 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -5.414 -15.443 7.467 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -4.777 -13.131 6.053 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -6.249 -14.329 7.548 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -5.904 -13.157 6.880 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -3.260 -16.490 6.952 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -2.183 -16.297 7.491 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -3.637 -17.597 6.268 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -3.818 -18.828 7.000 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.594 -19.739 7.003 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -2.919 -21.227 6.890 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -4.410 -21.551 6.948 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 -2.863 -14.210 4.939 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -1.740 -13.819 5.207 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -3.329 -14.544 3.708 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -2.971 -15.847 3.211 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -4.115 -16.515 2.447 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -5.497 -16.124 2.969 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -6.327 -17.348 3.336 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: -3.6 1.741 2.282 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 -3.676 -14.388 5.818 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -3.934 -15.510 6.617 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -4.554 -13.289 5.865 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -5.155 -15.597 7.301 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -5.738 -13.360 6.599 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -6.062 -14.533 7.276 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -2.639 -14.339 4.756 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.558 -13.799 4.920 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -3.183 -14.722 3.575 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -2.943 -16.067 3.112 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.164 -16.744 2.496 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -5.418 -16.687 3.364 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -6.484 -15.713 2.867 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 -2.975 -16.618 6.781 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -1.836 -16.473 7.192 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -3.521 -17.766 6.302 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -3.181 -18.982 6.992 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -4.343 -19.976 7.029 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -3.907 -21.401 7.367 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -2.820 -21.897 6.423 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: -3.6 1.546 4.719 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 -3.375 -16.226 4.635 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -4.665 -15.858 5.040 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -3.095 -16.368 3.263 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -5.698 -15.825 4.091 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -4.117 -16.272 2.318 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -5.426 -16.050 2.738 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -2.306 -16.679 5.561 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.468 -15.919 6.016 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -2.265 -18.033 5.577 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -1.048 -18.678 6.008 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.438 -19.617 4.972 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -0.357 -19.032 3.564 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -0.414 -20.072 2.447 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 -5.000 -15.497 6.430 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -4.762 -16.209 7.391 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -5.698 -14.332 6.441 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -5.073 -13.209 7.090 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -4.331 -12.306 6.105 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -2.811 -12.450 6.182 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -2.202 -12.728 4.814 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