MODEL 1 REMARK VINA RESULT: -1.6 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 21.975 6.745 -11.282 0.00 0.00 0.055 C ATOM 2 C UNL d 1 21.493 5.456 -11.545 0.00 0.00 0.055 C ATOM 3 C UNL d 1 23.237 6.902 -10.679 0.00 0.00 0.018 C ATOM 4 C UNL d 1 22.186 4.348 -11.035 0.00 0.00 0.018 C ATOM 5 C UNL d 1 23.950 5.790 -10.231 0.00 0.00 0.001 C ATOM 6 C UNL d 1 23.401 4.518 -10.364 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 21.163 7.982 -11.408 0.00 0.00 0.294 C ATOM 8 O UNL d 1 21.192 8.687 -12.402 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 20.646 8.309 -10.198 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 21.034 9.565 -9.603 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 22.378 9.526 -8.882 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 23.533 10.135 -9.672 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 24.375 11.137 -8.884 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 20.280 5.198 -12.344 0.00 0.00 0.294 C ATOM 15 O UNL d 1 19.198 4.915 -11.859 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 20.594 5.214 -13.665 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 20.463 3.970 -14.377 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 19.612 4.107 -15.639 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 20.378 3.785 -16.922 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 20.317 4.935 -17.918 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: -1.4 0.170 6.614 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 21.324 5.393 -11.473 0.00 0.00 0.055 C ATOM 2 C UNL d 1 21.885 6.644 -11.183 0.00 0.00 0.055 C ATOM 3 C UNL d 1 21.987 4.224 -11.054 0.00 0.00 0.018 C ATOM 4 C UNL d 1 23.181 6.707 -10.651 0.00 0.00 0.018 C ATOM 5 C UNL d 1 23.251 4.299 -10.468 0.00 0.00 0.001 C ATOM 6 C UNL d 1 23.868 5.537 -10.313 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 20.165 5.187 -12.378 0.00 0.00 0.294 C ATOM 8 O UNL d 1 19.065 4.855 -11.968 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 20.593 5.158 -13.663 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 20.445 3.930 -14.408 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 19.685 4.085 -15.722 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 20.504 3.747 -16.965 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 20.439 4.803 -18.067 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 21.173 7.916 -11.407 0.00 0.00 0.294 C ATOM 15 O UNL d 1 21.217 8.541 -12.452 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 20.578 8.314 -10.252 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 21.007 9.574 -9.703 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 22.297 9.448 -8.893 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 23.531 9.952 -9.641 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 24.231 11.072 -8.882 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: -1.1 1.876 7.189 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 21.716 8.056 -10.960 0.00 0.00 0.055 C ATOM 2 C UNL d 1 22.663 8.454 -10.007 0.00 0.00 0.055 C ATOM 3 C UNL d 1 20.431 8.631 -10.939 0.00 0.00 0.018 C ATOM 4 C UNL d 1 22.261 9.270 -8.940 0.00 0.00 0.018 C ATOM 5 C UNL d 1 20.058 9.492 -9.908 0.00 0.00 0.001 C ATOM 6 C UNL d 1 20.956 9.771 -8.882 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 21.895 6.911 -11.888 0.00 0.00 0.294 C ATOM 8 O UNL d 1 22.847 6.823 -12.644 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 20.750 6.187 -11.939 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 20.809 4.846 -12.469 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 19.992 4.642 -13.742 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 20.560 3.589 -14.691 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 19.961 3.619 -16.095 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 24.082 8.056 -10.069 0.00 0.00 0.294 C ATOM 15 O UNL d 1 24.457 6.905 -10.213 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 24.868 9.138 -9.828 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 24.279 10.431 -10.061 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 24.768 11.482 -9.065 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 26.285 11.665 -9.077 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 26.848 11.609 -10.492 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: 0.5 2.120 3.730 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 22.513 8.894 -10.592 0.00 0.00 0.055 C ATOM 2 C UNL d 1 21.974 7.733 -11.162 0.00 0.00 0.055 C ATOM 3 C UNL d 1 21.819 10.112 -10.719 0.00 0.00 0.018 C ATOM 4 C UNL d 1 20.859 7.838 -12.007 0.00 0.00 0.018 C ATOM 5 C UNL d 1 20.674 10.195 -11.510 0.00 0.00 0.001 C ATOM 6 C UNL d 1 20.224 9.069 -12.194 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 23.881 8.987 -10.022 0.00 0.00 0.294 C ATOM 8 O UNL d 1 24.762 8.191 -10.298 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 23.885 9.878 -8.999 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 24.189 11.258 -9.293 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 25.594 11.688 -8.883 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 26.709 10.808 -9.443 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 26.848 10.860 -10.962 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 22.525 6.386 -10.917 0.00 0.00 0.294 C ATOM 15 O UNL d 1 23.709 6.112 -11.009 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 21.507 5.513 -10.695 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 21.302 4.493 -11.689 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 20.037 4.731 -12.515 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 20.282 4.672 -14.023 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 20.506 3.243 -14.502 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: 0.8 0.857 1.163 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 22.121 7.068 -11.044 0.00 0.00 0.055 C ATOM 2 C UNL d 1 21.747 5.737 -11.272 0.00 0.00 0.055 C ATOM 3 C UNL d 1 23.394 7.347 -10.512 0.00 0.00 0.018 C ATOM 4 C UNL d 1 22.566 4.703 -10.793 0.00 0.00 0.018 C ATOM 5 C UNL d 1 24.230 6.311 -10.096 0.00 0.00 0.001 C ATOM 6 C UNL d 1 23.794 4.992 -10.190 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 21.192 8.223 -11.134 0.00 0.00 0.294 C ATOM 8 O UNL d 1 20.992 8.823 -12.177 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 20.858 8.634 -9.886 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 21.891 9.195 -9.049 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 22.631 10.373 -9.675 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 23.849 10.843 -8.882 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 25.177 10.687 -9.619 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 20.522 5.359 -12.001 0.00 0.00 0.294 C ATOM 15 O UNL d 1 19.397 5.501 -11.554 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 20.857 4.740 -13.163 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 19.796 4.520 -14.110 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 20.301 4.476 -15.552 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 20.413 3.057 -16.108 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 21.308 2.181 -15.241 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