MODEL 1 REMARK VINA RESULT: -6.9 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 -6.559 -3.806 3.804 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -7.606 -3.869 2.872 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -6.416 -2.678 4.625 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -8.457 -2.764 2.728 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -7.283 -1.593 4.485 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -8.294 -1.629 3.528 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -7.853 -5.038 1.994 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -7.788 -6.190 2.395 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -8.080 -4.633 0.723 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -7.150 -5.105 -0.264 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.933 -3.998 -1.258 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -6.053 -4.181 -2.332 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -5.670 -3.096 -3.118 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -6.172 -1.826 -2.843 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -7.097 -1.646 -1.817 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -7.484 -2.730 -1.030 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 -5.502 -4.841 3.908 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -5.494 -5.723 4.744 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -4.523 -4.518 3.035 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -4.159 -5.493 2.047 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -3.652 -4.741 0.821 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -4.143 -3.291 0.825 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -3.472 -2.444 -0.240 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: -6.8 1.780 5.280 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 -6.611 -3.237 -1.417 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -7.392 -2.267 -0.770 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -5.996 -2.941 -2.642 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -7.602 -1.031 -1.399 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -6.198 -1.700 -3.248 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -7.012 -0.750 -2.636 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -8.044 -2.482 0.544 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -9.190 -2.891 0.653 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -7.219 -2.099 1.546 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -7.801 -2.062 2.859 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.104 -3.096 3.700 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -6.336 -2.703 4.803 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -5.507 -3.621 5.444 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -5.449 -4.938 4.994 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -6.257 -5.354 3.938 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -7.089 -4.438 3.296 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 -6.476 -4.629 -0.925 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -7.415 -5.328 -0.598 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -5.159 -4.885 -0.769 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -4.681 -5.152 0.557 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -4.137 -3.844 1.124 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -3.268 -3.120 0.094 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -3.702 -1.683 -0.128 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: -6.8 1.815 5.352 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 -5.906 -2.935 -2.010 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -7.009 -2.931 -1.141 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -5.602 -1.792 -2.763 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -7.834 -1.799 -1.093 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -6.421 -0.664 -2.691 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -7.545 -0.672 -1.869 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -7.378 -4.080 -0.281 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -7.545 -5.208 -0.720 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -7.558 -3.673 0.997 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -7.886 -4.701 1.946 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.131 -4.413 3.214 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -6.957 -3.092 3.643 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -6.072 -2.801 4.679 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -5.364 -3.829 5.299 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -5.578 -5.153 4.921 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -6.465 -5.447 3.886 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 -5.080 -4.139 -2.266 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -5.204 -4.852 -3.243 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -4.319 -4.358 -1.173 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -4.158 -5.712 -0.728 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -4.339 -5.726 0.786 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -3.876 -4.405 1.405 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -2.820 -4.602 2.478 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: -6.7 1.170 2.150 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 -6.439 -4.688 3.581 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -7.041 -3.422 3.546 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -5.567 -5.023 4.629 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -6.706 -2.480 4.530 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -5.256 -4.082 5.612 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -5.813 -2.807 5.555 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -8.003 -3.000 2.500 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -9.208 -3.182 2.598 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -7.346 -2.471 1.442 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -8.157 -2.118 0.310 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.442 -2.580 -0.929 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -7.048 -3.918 -1.055 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -6.189 -4.304 -2.082 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -5.729 -3.358 -2.996 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -6.167 -2.037 -2.917 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -7.028 -1.650 -1.891 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 -6.587 -5.687 2.496 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -7.658 -6.057 2.055 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -5.363 -6.192 2.230 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -4.792 -5.917 0.943 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -3.617 -4.967 1.151 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -4.036 -3.516 0.897 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -3.241 -2.868 -0.221 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: -6.7 1.621 2.882 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 -6.551 -4.759 3.646 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -6.860 -3.398 3.798 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -5.710 -5.395 4.571 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -6.262 -2.675 4.841 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -5.136 -4.668 5.616 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -5.400 -3.306 5.743 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -7.770 -2.658 2.891 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -8.987 -2.699 2.999 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -7.062 -2.019 1.931 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -7.799 -1.623 0.764 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.839 -1.576 -0.392 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -5.459 -1.661 -0.162 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -4.558 -1.388 -1.190 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -5.030 -1.041 -2.454 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -6.400 -1.017 -2.708 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -7.303 -1.292 -1.683 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 -6.986 -5.564 2.480 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -8.111 -6.004 2.340 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -5.894 -5.829 1.732 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -6.096 -6.388 0.426 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -6.298 -5.230 -0.546 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -5.101 -5.094 -1.491 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -5.502 -4.614 -2.874 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: -6.7 2.190 5.850 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 -6.498 -2.276 -2.151 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -7.186 -2.720 -1.011 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -5.862 -3.201 -2.992 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -7.167 -4.086 -0.693 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -5.867 -4.560 -2.674 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -6.505 -5.001 -1.518 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -7.918 -1.817 -0.091 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -8.950 -1.245 -0.409 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -7.244 -1.686 1.075 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -7.951 -2.090 2.259 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.100 -3.097 2.981 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -7.248 -4.463 2.712 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -6.638 -5.411 3.531 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -5.867 -4.998 4.616 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -5.661 -3.641 4.853 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -6.269 -2.691 4.034 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 -6.307 -0.842 -2.475 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -7.013 -0.220 -3.246 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -5.156 -0.438 -1.896 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -4.093 -1.394 -1.781 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -3.789 -1.571 -0.297 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -3.153 -2.937 -0.028 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -3.974 -3.785 0.927 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: -6.7 1.919 2.380 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 -6.430 -3.718 4.193 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -7.212 -3.820 3.032 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -6.523 -2.577 5.003 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -8.028 -2.740 2.662 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -7.354 -1.517 4.634 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -8.095 -1.592 3.457 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -7.206 -5.005 2.141 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -7.798 -6.038 2.412 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -6.415 -4.781 1.066 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -6.905 -5.277 -0.190 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.815 -4.160 -1.192 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -5.996 -4.293 -2.320 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -5.725 -3.189 -3.126 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -6.281 -1.949 -2.816 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -7.148 -1.821 -1.732 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -7.421 -2.925 -0.926 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 -5.408 -4.721 4.573 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -5.650 -5.735 5.199 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -4.197 -4.223 4.240 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -3.041 -4.800 4.862 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -2.703 -3.954 6.085 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -1.207 -3.633 6.132 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -0.932 -2.141 6.175 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: -6.7 1.819 3.670 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 -6.822 -3.325 3.696 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -6.509 -4.663 3.409 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -6.268 -2.701 4.824 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -5.698 -5.379 4.301 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -5.446 -3.420 5.693 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -5.172 -4.762 5.441 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -7.017 -5.386 2.219 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -7.954 -6.169 2.272 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -6.260 -5.099 1.135 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -6.767 -5.562 -0.127 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.767 -4.396 -1.077 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -5.952 -4.418 -2.216 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -5.770 -3.262 -2.971 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -6.410 -2.081 -2.600 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -7.272 -2.066 -1.506 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -7.458 -3.222 -0.750 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 -7.808 -2.538 2.918 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -8.989 -2.819 2.836 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -7.132 -1.594 2.229 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -7.712 -0.286 2.140 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -7.195 0.531 3.320 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -8.237 0.596 4.439 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -7.968 1.721 5.421 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: -6.6 2.283 4.543 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 -6.501 -2.842 3.968 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -6.875 -4.008 3.282 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -5.680 -2.926 5.102 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -6.474 -5.253 3.787 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -5.273 -4.172 5.583 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -5.681 -5.335 4.936 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -7.705 -4.006 2.054 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -8.922 -4.107 2.080 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -6.919 -3.948 0.954 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -7.601 -3.986 -0.310 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.348 -2.679 -1.008 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -8.055 -1.531 -0.627 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -8.000 -0.380 -1.410 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -7.229 -0.366 -2.571 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -6.472 -1.481 -2.923 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -6.524 -2.633 -2.140 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 -7.018 -1.496 3.621 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -6.696 -0.881 2.623 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -7.751 -1.055 4.665 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -8.307 0.265 4.583 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -9.502 0.324 5.529 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -9.492 1.620 6.343 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -8.463 2.616 5.842 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