MODEL 1 REMARK VINA RESULT: 10.4 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 21.953 -6.024 2.040 0.00 0.00 0.055 C ATOM 2 C UNL d 1 21.165 -7.094 2.486 0.00 0.00 0.055 C ATOM 3 C UNL d 1 23.298 -5.940 2.448 0.00 0.00 0.018 C ATOM 4 C UNL d 1 21.668 -7.951 3.475 0.00 0.00 0.018 C ATOM 5 C UNL d 1 23.810 -6.836 3.386 0.00 0.00 0.001 C ATOM 6 C UNL d 1 22.981 -7.810 3.936 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 21.423 -4.841 1.317 0.00 0.00 0.294 C ATOM 8 O UNL d 1 20.330 -4.360 1.560 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 22.195 -4.592 0.231 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 23.517 -4.052 0.437 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 24.143 -3.435 -0.811 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 25.665 -3.543 -0.869 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 26.273 -3.121 -2.205 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 19.814 -7.371 1.961 0.00 0.00 0.294 C ATOM 15 O UNL d 1 19.189 -6.597 1.257 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 19.359 -8.543 2.476 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 18.027 -8.941 2.100 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 18.026 -10.048 1.045 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 18.243 -11.441 1.633 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 18.439 -11.392 3.143 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: 10.5 0.459 6.917 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 21.227 -7.050 2.605 0.00 0.00 0.055 C ATOM 2 C UNL d 1 22.017 -5.953 2.235 0.00 0.00 0.055 C ATOM 3 C UNL d 1 21.758 -8.023 3.472 0.00 0.00 0.018 C ATOM 4 C UNL d 1 23.377 -5.941 2.578 0.00 0.00 0.018 C ATOM 5 C UNL d 1 23.097 -7.971 3.860 0.00 0.00 0.001 C ATOM 6 C UNL d 1 23.918 -6.958 3.373 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 19.917 -7.380 1.990 0.00 0.00 0.294 C ATOM 8 O UNL d 1 19.381 -6.662 1.163 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 19.339 -8.398 2.675 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 18.023 -8.834 2.275 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 18.023 -9.923 1.206 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 18.034 -11.346 1.760 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 18.387 -11.441 3.242 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 21.487 -4.793 1.495 0.00 0.00 0.294 C ATOM 15 O UNL d 1 20.320 -4.678 1.161 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 22.508 -3.961 1.161 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 23.398 -4.413 0.124 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 24.213 -3.271 -0.482 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 24.838 -3.626 -1.831 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 26.164 -2.906 -2.045 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: 10.7 1.803 3.323 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 22.108 -4.699 0.452 0.00 0.00 0.055 C ATOM 2 C UNL d 1 21.315 -5.318 1.429 0.00 0.00 0.055 C ATOM 3 C UNL d 1 21.533 -4.348 -0.783 0.00 0.00 0.018 C ATOM 4 C UNL d 1 20.023 -5.748 1.091 0.00 0.00 0.018 C ATOM 5 C UNL d 1 20.225 -4.723 -1.088 0.00 0.00 0.001 C ATOM 6 C UNL d 1 19.488 -5.467 -0.170 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 23.583 -4.557 0.541 0.00 0.00 0.294 C ATOM 8 O UNL d 1 24.255 -5.188 1.339 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 23.977 -3.474 -0.173 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 24.490 -3.680 -1.506 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 25.746 -2.874 -1.824 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 27.051 -3.644 -1.634 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 28.007 -3.021 -0.619 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 21.774 -5.544 2.812 0.00 0.00 0.294 C ATOM 15 O UNL d 1 21.972 -4.649 3.615 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 22.040 -6.865 2.993 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 21.261 -7.794 2.217 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 20.308 -8.620 3.081 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 18.936 -8.826 2.439 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 18.547 -10.298 2.402 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: 11.0 1.833 7.380 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 21.370 -5.310 1.241 0.00 0.00 0.055 C ATOM 2 C UNL d 1 22.183 -4.720 0.264 0.00 0.00 0.055 C ATOM 3 C UNL d 1 20.077 -5.742 0.895 0.00 0.00 0.018 C ATOM 4 C UNL d 1 21.631 -4.398 -0.984 0.00 0.00 0.018 C ATOM 5 C UNL d 1 19.556 -5.475 -0.371 0.00 0.00 0.001 C ATOM 6 C UNL d 1 20.315 -4.759 -1.292 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 21.694 -5.339 2.690 0.00 0.00 0.294 C ATOM 8 O UNL d 1 21.950 -4.330 3.325 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 21.916 -6.619 3.078 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 21.302 -7.682 2.319 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 20.337 -8.548 3.124 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 19.019 -8.847 2.413 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 18.620 -10.320 2.421 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 23.610 -4.416 0.481 0.00 0.00 0.294 C ATOM 15 O UNL d 1 24.313 -5.002 1.286 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 23.961 -3.332 -0.259 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 24.577 -3.590 -1.534 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 25.913 -2.864 -1.694 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 27.122 -3.761 -1.427 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 28.147 -3.074 -0.533 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: 12.1 2.676 3.793 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 22.267 -5.390 1.404 0.00 0.00 0.055 C ATOM 2 C UNL d 1 20.893 -5.571 1.200 0.00 0.00 0.055 C ATOM 3 C UNL d 1 22.979 -6.321 2.183 0.00 0.00 0.018 C ATOM 4 C UNL d 1 20.217 -6.564 1.925 0.00 0.00 0.018 C ATOM 5 C UNL d 1 22.308 -7.345 2.852 0.00 0.00 0.001 C ATOM 6 C UNL d 1 20.922 -7.435 2.762 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 23.014 -4.164 1.024 0.00 0.00 0.294 C ATOM 8 O UNL d 1 22.890 -3.109 1.622 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 23.591 -4.344 -0.190 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 24.502 -3.335 -0.673 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 24.758 -3.393 -2.177 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 26.196 -3.740 -2.556 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 27.239 -3.306 -1.529 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 20.108 -4.764 0.248 0.00 0.00 0.294 C ATOM 15 O UNL d 1 19.765 -3.613 0.457 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 19.747 -5.534 -0.812 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 19.420 -4.845 -2.032 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 18.023 -5.196 -2.544 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 18.027 -5.776 -3.957 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 18.706 -7.139 -4.005 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: 12.2 2.592 6.404 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 21.121 -5.428 1.467 0.00 0.00 0.055 C ATOM 2 C UNL d 1 22.497 -5.233 1.647 0.00 0.00 0.055 C ATOM 3 C UNL d 1 20.485 -6.502 2.117 0.00 0.00 0.018 C ATOM 4 C UNL d 1 23.247 -6.213 2.313 0.00 0.00 0.018 C ATOM 5 C UNL d 1 21.230 -7.440 2.831 0.00 0.00 0.001 C ATOM 6 C UNL d 1 22.616 -7.322 2.886 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 20.297 -4.698 0.470 0.00 0.00 0.294 C ATOM 8 O UNL d 1 19.656 -3.701 0.754 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 20.172 -5.450 -0.651 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 19.703 -4.811 -1.857 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 18.240 -5.096 -2.186 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 18.025 -5.817 -3.515 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 19.237 -6.605 -4.007 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 23.208 -4.032 1.169 0.00 0.00 0.294 C ATOM 15 O UNL d 1 23.018 -2.912 1.609 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 23.997 -4.362 0.113 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 24.624 -3.275 -0.592 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 24.793 -3.567 -2.083 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 26.254 -3.589 -2.531 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 27.197 -3.199 -1.400 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