MODEL 1 REMARK VINA RESULT: -5.6 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 34.118 8.245 32.981 0.00 0.00 0.055 A ATOM 2 C UNL d 1 34.522 8.607 31.687 0.00 0.00 0.055 A ATOM 3 C UNL d 1 35.011 7.585 33.837 0.00 0.00 0.018 A ATOM 4 C UNL d 1 35.801 8.238 31.245 0.00 0.00 0.018 A ATOM 5 C UNL d 1 36.288 7.240 33.391 0.00 0.00 0.001 A ATOM 6 C UNL d 1 36.678 7.552 32.091 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 33.658 9.341 30.732 0.00 0.00 0.294 C ATOM 8 O UNL d 1 33.745 10.547 30.554 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 32.755 8.502 30.174 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 32.925 8.237 28.772 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 33.186 6.765 28.612 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 32.118 5.858 28.619 0.00 0.00 0.009 A ATOM 13 C UNL d 1 32.361 4.488 28.704 0.00 0.00 0.001 A ATOM 14 C UNL d 1 33.671 4.017 28.770 0.00 0.00 0.000 A ATOM 15 C UNL d 1 34.740 4.908 28.698 0.00 0.00 0.001 A ATOM 16 C UNL d 1 34.500 6.278 28.611 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 32.733 8.429 33.478 0.00 0.00 0.294 C ATOM 18 O UNL d 1 32.411 9.272 34.293 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 31.982 7.419 32.990 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 32.225 6.099 33.497 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 32.585 5.208 32.313 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 33.745 4.273 32.663 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 33.406 3.322 33.796 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: -5.5 1.399 4.114 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 32.722 6.749 30.193 0.00 0.00 0.055 A ATOM 2 C UNL d 1 33.625 7.748 29.800 0.00 0.00 0.055 A ATOM 3 C UNL d 1 32.971 5.408 29.865 0.00 0.00 0.018 A ATOM 4 C UNL d 1 34.735 7.395 29.019 0.00 0.00 0.018 A ATOM 5 C UNL d 1 34.090 5.068 29.103 0.00 0.00 0.001 A ATOM 6 C UNL d 1 34.964 6.061 28.667 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 33.460 9.182 30.139 0.00 0.00 0.294 C ATOM 8 O UNL d 1 32.655 9.906 29.573 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 34.356 9.549 31.085 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 34.150 8.996 32.394 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 35.455 8.408 32.855 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 36.548 8.355 31.981 0.00 0.00 0.009 A ATOM 13 C UNL d 1 37.679 7.612 32.315 0.00 0.00 0.001 A ATOM 14 C UNL d 1 37.728 6.928 33.528 0.00 0.00 0.000 A ATOM 15 C UNL d 1 36.672 7.027 34.431 0.00 0.00 0.001 A ATOM 16 C UNL d 1 35.541 7.772 34.100 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 31.432 7.039 30.864 0.00 0.00 0.294 C ATOM 18 O UNL d 1 30.642 7.881 30.481 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 31.395 6.331 32.013 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 32.170 6.811 33.120 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 32.573 5.603 33.961 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 33.756 4.866 33.328 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 33.651 3.359 33.477 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: -5.2 2.082 5.309 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 33.754 7.541 29.751 0.00 0.00 0.055 A ATOM 2 C UNL d 1 32.859 6.470 29.895 0.00 0.00 0.055 A ATOM 3 C UNL d 1 33.267 8.848 29.605 0.00 0.00 0.018 A ATOM 4 C UNL d 1 31.481 6.718 29.822 0.00 0.00 0.018 A ATOM 5 C UNL d 1 31.892 9.084 29.552 0.00 0.00 0.001 A ATOM 6 C UNL d 1 30.999 8.019 29.646 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 33.288 5.064 30.094 0.00 0.00 0.294 C ATOM 8 O UNL d 1 33.071 4.185 29.274 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 33.868 4.916 31.308 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 32.973 4.872 32.431 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 32.978 6.230 33.076 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 31.787 6.958 33.188 0.00 0.00 0.009 A ATOM 13 C UNL d 1 31.816 8.298 33.568 0.00 0.00 0.001 A ATOM 14 C UNL d 1 33.033 8.915 33.849 0.00 0.00 0.000 A ATOM 15 C UNL d 1 34.217 8.182 33.802 0.00 0.00 0.001 A ATOM 16 C UNL d 1 34.190 6.840 33.424 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 35.221 7.362 29.635 0.00 0.00 0.294 C ATOM 18 O UNL d 1 35.766 6.803 28.703 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 35.780 7.779 30.792 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 37.186 7.561 30.973 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 37.545 8.011 32.385 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 37.725 6.809 33.315 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 37.606 7.182 34.781 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: -5.1 1.838 4.689 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 32.410 6.239 32.230 0.00 0.00 0.055 A ATOM 2 C UNL d 1 33.003 5.305 31.367 0.00 0.00 0.055 A ATOM 3 C UNL d 1 32.492 6.063 33.619 0.00 0.00 0.018 A ATOM 4 C UNL d 1 33.612 4.165 31.912 0.00 0.00 0.018 A ATOM 5 C UNL d 1 33.117 4.933 34.149 0.00 0.00 0.001 A ATOM 6 C UNL d 1 33.664 3.977 33.297 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 32.999 5.434 29.891 0.00 0.00 0.294 C ATOM 8 O UNL d 1 32.511 4.590 29.155 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 33.657 6.556 29.515 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 35.068 6.412 29.289 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 35.784 7.255 30.307 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 37.126 6.997 30.613 0.00 0.00 0.009 A ATOM 13 C UNL d 1 37.728 7.614 31.709 0.00 0.00 0.001 A ATOM 14 C UNL d 1 36.995 8.499 32.497 0.00 0.00 0.000 A ATOM 15 C UNL d 1 35.679 8.811 32.162 0.00 0.00 0.001 A ATOM 16 C UNL d 1 35.076 8.197 31.065 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 31.591 7.379 31.752 0.00 0.00 0.294 C ATOM 18 O UNL d 1 31.802 8.539 32.050 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 30.528 6.873 31.090 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 29.802 7.752 30.220 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 30.596 7.880 28.924 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 30.901 9.346 28.611 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 32.346 9.715 28.893 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: -4.9 1.828 4.608 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 32.493 5.816 32.201 0.00 0.00 0.055 A ATOM 2 C UNL d 1 33.189 4.882 31.416 0.00 0.00 0.055 A ATOM 3 C UNL d 1 32.470 5.681 33.597 0.00 0.00 0.018 A ATOM 4 C UNL d 1 33.794 3.783 32.042 0.00 0.00 0.018 A ATOM 5 C UNL d 1 33.093 4.592 34.209 0.00 0.00 0.001 A ATOM 6 C UNL d 1 33.743 3.636 33.432 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 33.298 4.971 29.941 0.00 0.00 0.294 C ATOM 8 O UNL d 1 32.407 4.606 29.189 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 34.519 5.436 29.587 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 34.596 6.838 29.286 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 35.548 7.467 30.265 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 36.895 7.085 30.277 0.00 0.00 0.009 A ATOM 13 C UNL d 1 37.728 7.484 31.321 0.00 0.00 0.001 A ATOM 14 C UNL d 1 37.223 8.274 32.351 0.00 0.00 0.000 A ATOM 15 C UNL d 1 35.900 8.711 32.314 0.00 0.00 0.001 A ATOM 16 C UNL d 1 35.066 8.316 31.270 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 31.673 6.908 31.625 0.00 0.00 0.294 C ATOM 18 O UNL d 1 30.625 6.731 31.033 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 32.373 8.056 31.745 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 31.795 9.113 32.524 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 32.464 9.095 33.895 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 31.440 8.820 34.999 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 30.647 10.057 35.380 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: -4.8 1.904 3.431 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 35.045 6.453 33.125 0.00 0.00 0.055 A ATOM 2 C UNL d 1 35.637 6.877 31.926 0.00 0.00 0.055 A ATOM 3 C UNL d 1 35.668 6.727 34.351 0.00 0.00 0.018 A ATOM 4 C UNL d 1 36.886 7.513 31.970 0.00 0.00 0.018 A ATOM 5 C UNL d 1 36.903 7.379 34.382 0.00 0.00 0.001 A ATOM 6 C UNL d 1 37.519 7.759 33.193 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 35.028 6.664 30.591 0.00 0.00 0.294 C ATOM 8 O UNL d 1 34.814 5.552 30.132 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 34.826 7.850 29.971 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 34.373 7.779 28.610 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 32.879 7.945 28.614 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 32.314 9.216 28.780 0.00 0.00 0.009 A ATOM 13 C UNL d 1 30.947 9.351 29.016 0.00 0.00 0.001 A ATOM 14 C UNL d 1 30.136 8.220 29.075 0.00 0.00 0.000 A ATOM 15 C UNL d 1 30.679 6.956 28.848 0.00 0.00 0.001 A ATOM 16 C UNL d 1 32.046 6.819 28.610 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 33.821 5.618 33.175 0.00 0.00 0.294 C ATOM 18 O UNL d 1 33.788 4.441 32.869 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 32.779 6.431 33.455 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 32.048 6.986 32.353 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 32.143 8.505 32.454 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 32.540 8.936 33.868 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 31.343 9.316 34.720 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: -4.7 1.616 4.518 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 32.476 8.405 30.250 0.00 0.00 0.055 A ATOM 2 C UNL d 1 32.981 7.355 29.468 0.00 0.00 0.055 A ATOM 3 C UNL d 1 31.098 8.668 30.267 0.00 0.00 0.018 A ATOM 4 C UNL d 1 32.100 6.625 28.657 0.00 0.00 0.018 A ATOM 5 C UNL d 1 30.230 7.921 29.469 0.00 0.00 0.001 A ATOM 6 C UNL d 1 30.731 6.910 28.654 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 34.415 6.983 29.422 0.00 0.00 0.294 C ATOM 8 O UNL d 1 35.196 7.459 28.612 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 34.682 6.023 30.338 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 33.797 4.891 30.340 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 33.341 4.667 31.755 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 32.696 5.695 32.455 0.00 0.00 0.009 A ATOM 13 C UNL d 1 32.478 5.580 33.827 0.00 0.00 0.001 A ATOM 14 C UNL d 1 32.893 4.435 34.503 0.00 0.00 0.000 A ATOM 15 C UNL d 1 33.478 3.381 33.804 0.00 0.00 0.001 A ATOM 16 C UNL d 1 33.695 3.493 32.431 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 33.342 9.346 31.000 0.00 0.00 0.294 C ATOM 18 O UNL d 1 33.751 10.399 30.549 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 33.694 8.749 32.158 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 34.965 9.092 32.729 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 35.825 7.832 32.734 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 35.756 7.128 34.091 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 37.112 7.022 34.763 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: -4.6 1.686 5.144 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 32.865 7.389 29.403 0.00 0.00 0.055 A ATOM 2 C UNL d 1 32.457 8.656 29.850 0.00 0.00 0.055 A ATOM 3 C UNL d 1 31.949 6.542 28.762 0.00 0.00 0.018 A ATOM 4 C UNL d 1 31.112 9.027 29.708 0.00 0.00 0.018 A ATOM 5 C UNL d 1 30.618 6.932 28.610 0.00 0.00 0.001 A ATOM 6 C UNL d 1 30.195 8.167 29.095 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 33.366 9.628 30.500 0.00 0.00 0.294 C ATOM 8 O UNL d 1 33.529 10.764 30.080 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 34.006 9.050 31.544 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 33.271 8.989 32.776 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 33.340 7.575 33.283 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 34.570 7.028 33.670 0.00 0.00 0.009 A ATOM 13 C UNL d 1 34.684 5.662 33.918 0.00 0.00 0.001 A ATOM 14 C UNL d 1 33.568 4.837 33.793 0.00 0.00 0.000 A ATOM 15 C UNL d 1 32.326 5.383 33.471 0.00 0.00 0.001 A ATOM 16 C UNL d 1 32.210 6.750 33.224 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 34.214 6.833 29.666 0.00 0.00 0.294 C ATOM 18 O UNL d 1 34.441 5.958 30.479 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 35.106 7.572 28.972 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 36.387 6.988 28.695 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 37.435 7.783 29.468 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 37.645 7.197 30.866 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 37.562 8.249 31.957 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: -4.6 1.738 3.695 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 34.347 6.864 33.111 0.00 0.00 0.055 A ATOM 2 C UNL d 1 32.969 7.104 33.221 0.00 0.00 0.055 A ATOM 3 C UNL d 1 34.841 5.554 33.191 0.00 0.00 0.018 A ATOM 4 C UNL d 1 32.109 6.027 33.480 0.00 0.00 0.018 A ATOM 5 C UNL d 1 33.971 4.488 33.431 0.00 0.00 0.001 A ATOM 6 C UNL d 1 32.608 4.726 33.590 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 32.360 8.451 33.108 0.00 0.00 0.294 C ATOM 8 O UNL d 1 32.498 9.312 33.963 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 31.605 8.534 31.988 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 32.291 8.953 30.797 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 32.687 7.718 30.036 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 31.750 6.700 29.813 0.00 0.00 0.009 A ATOM 13 C UNL d 1 32.161 5.464 29.319 0.00 0.00 0.001 A ATOM 14 C UNL d 1 33.506 5.241 29.033 0.00 0.00 0.000 A ATOM 15 C UNL d 1 34.435 6.268 29.192 0.00 0.00 0.001 A ATOM 16 C UNL d 1 34.026 7.506 29.684 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 35.354 7.948 33.016 0.00 0.00 0.294 C ATOM 18 O UNL d 1 35.178 8.988 32.410 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 36.499 7.497 33.572 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 37.728 7.757 32.879 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 37.719 6.932 31.596 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 37.685 7.838 30.363 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 37.728 7.056 29.063 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