MODEL 1 REMARK VINA RESULT: -6.9 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 1 113.471 87.194 50.301 0.00 0.00 0.055 C ATOM 2 C UNL d 1 113.032 85.905 50.632 0.00 0.00 0.055 C ATOM 3 C UNL d 1 114.421 87.832 51.120 0.00 0.00 0.018 C ATOM 4 C UNL d 1 113.399 85.352 51.867 0.00 0.00 0.018 C ATOM 5 C UNL d 1 114.830 87.246 52.318 0.00 0.00 0.001 C ATOM 6 C UNL d 1 114.281 86.030 52.715 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 112.858 88.039 49.245 0.00 0.00 0.294 C ATOM 8 O UNL d 1 113.502 88.496 48.316 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 111.615 88.415 49.632 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 111.423 89.763 50.111 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 110.151 89.960 50.930 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 110.352 89.846 52.440 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 111.495 88.923 52.854 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 1 112.193 85.086 49.736 0.00 0.00 0.294 C ATOM 15 O UNL d 1 112.594 84.593 48.696 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 110.914 85.076 50.195 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 110.258 83.796 50.256 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 110.370 83.149 51.636 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 111.042 81.777 51.607 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 112.480 81.865 51.112 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: -6.9 0.848 1.322 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 1 113.752 87.581 50.702 0.00 0.00 0.055 C ATOM 2 C UNL d 1 113.228 86.348 51.113 0.00 0.00 0.055 C ATOM 3 C UNL d 1 114.813 88.157 51.425 0.00 0.00 0.018 C ATOM 4 C UNL d 1 113.637 85.805 52.340 0.00 0.00 0.018 C ATOM 5 C UNL d 1 115.257 87.577 52.613 0.00 0.00 0.001 C ATOM 6 C UNL d 1 114.635 86.429 53.096 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 113.139 88.443 49.660 0.00 0.00 0.294 C ATOM 8 O UNL d 1 113.244 88.206 48.469 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 112.721 89.604 50.222 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 111.352 90.012 50.016 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 110.349 89.320 50.934 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 110.497 89.680 52.411 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 111.510 88.824 53.168 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 1 112.257 85.579 50.312 0.00 0.00 0.294 C ATOM 15 O UNL d 1 111.063 85.820 50.281 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 112.884 84.523 49.731 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 112.176 83.269 49.733 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 112.744 82.281 50.751 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 111.675 81.663 51.652 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 110.520 82.625 51.898 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: -6.9 1.876 3.837 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 1 112.044 87.324 51.806 0.00 0.00 0.055 C ATOM 2 C UNL d 1 111.446 87.479 50.548 0.00 0.00 0.055 C ATOM 3 C UNL d 1 111.755 88.248 52.827 0.00 0.00 0.018 C ATOM 4 C UNL d 1 110.725 88.649 50.271 0.00 0.00 0.018 C ATOM 5 C UNL d 1 110.984 89.380 52.560 0.00 0.00 0.001 C ATOM 6 C UNL d 1 110.512 89.605 51.270 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 113.134 86.358 52.099 0.00 0.00 0.294 C ATOM 8 O UNL d 1 112.946 85.330 52.727 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 114.331 86.926 51.814 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 115.382 86.844 52.799 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 115.510 88.082 53.681 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 115.554 87.785 55.178 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 115.234 86.337 55.541 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 1 111.534 86.460 49.484 0.00 0.00 0.294 C ATOM 15 O UNL d 1 112.240 86.571 48.497 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 110.637 85.469 49.729 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 111.016 84.139 49.331 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 110.527 83.075 50.313 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 111.663 82.291 50.969 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 113.021 82.691 50.407 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: -6.9 1.730 5.276 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 1 111.544 87.216 50.611 0.00 0.00 0.055 C ATOM 2 C UNL d 1 112.026 87.031 51.914 0.00 0.00 0.055 C ATOM 3 C UNL d 1 110.967 88.450 50.257 0.00 0.00 0.018 C ATOM 4 C UNL d 1 111.755 88.002 52.890 0.00 0.00 0.018 C ATOM 5 C UNL d 1 110.756 89.436 51.221 0.00 0.00 0.001 C ATOM 6 C UNL d 1 111.105 89.192 52.546 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 111.411 86.130 49.608 0.00 0.00 0.294 C ATOM 8 O UNL d 1 111.922 86.193 48.503 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 110.456 85.257 50.011 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 110.638 83.856 49.715 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 110.552 82.943 50.935 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 111.748 82.009 51.106 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 113.059 82.557 50.545 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 1 112.817 85.854 52.320 0.00 0.00 0.294 C ATOM 15 O UNL d 1 112.394 84.972 53.047 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 114.088 85.978 51.856 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 115.095 86.342 52.817 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 115.582 87.780 52.636 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 115.794 88.516 53.958 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 115.571 87.601 55.155 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: -6.9 1.878 3.976 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 1 112.232 87.573 51.787 0.00 0.00 0.055 C ATOM 2 C UNL d 1 111.597 87.709 50.545 0.00 0.00 0.055 C ATOM 3 C UNL d 1 111.835 88.394 52.859 0.00 0.00 0.018 C ATOM 4 C UNL d 1 110.716 88.781 50.339 0.00 0.00 0.018 C ATOM 5 C UNL d 1 110.910 89.419 52.662 0.00 0.00 0.001 C ATOM 6 C UNL d 1 110.389 89.643 51.390 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 113.450 86.755 52.017 0.00 0.00 0.294 C ATOM 8 O UNL d 1 114.550 87.091 51.615 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 113.091 85.528 52.468 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 113.885 84.921 53.509 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 113.806 85.638 54.854 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 115.152 86.130 55.382 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 115.469 87.584 55.037 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 1 111.808 86.770 49.427 0.00 0.00 0.294 C ATOM 15 O UNL d 1 112.555 86.990 48.489 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 110.967 85.711 49.559 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 111.354 84.491 48.901 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 112.560 83.827 49.566 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 112.176 82.690 50.513 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 113.403 81.982 51.071 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: -6.8 0.945 5.169 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 1 113.237 86.491 51.290 0.00 0.00 0.055 C ATOM 2 C UNL d 1 113.787 87.732 50.942 0.00 0.00 0.055 C ATOM 3 C UNL d 1 113.694 85.832 52.446 0.00 0.00 0.018 C ATOM 4 C UNL d 1 114.909 88.204 51.639 0.00 0.00 0.018 C ATOM 5 C UNL d 1 114.771 86.341 53.172 0.00 0.00 0.001 C ATOM 6 C UNL d 1 115.410 87.500 52.738 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 112.331 85.704 50.414 0.00 0.00 0.294 C ATOM 8 O UNL d 1 111.130 85.904 50.367 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 112.993 84.623 49.935 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 112.265 83.386 49.781 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 112.693 82.285 50.747 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 111.561 81.731 51.609 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 110.638 82.798 52.194 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 1 113.240 88.582 49.867 0.00 0.00 0.294 C ATOM 15 O UNL d 1 113.294 88.295 48.684 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 112.790 89.750 50.396 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 111.439 90.128 50.074 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 110.406 89.355 50.893 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 110.394 89.744 52.371 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 111.416 88.948 53.172 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: -6.8 1.717 3.875 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 1 112.542 88.002 51.576 0.00 0.00 0.055 C ATOM 2 C UNL d 1 111.806 88.061 50.385 0.00 0.00 0.055 C ATOM 3 C UNL d 1 112.050 88.648 52.725 0.00 0.00 0.018 C ATOM 4 C UNL d 1 110.697 88.916 50.306 0.00 0.00 0.018 C ATOM 5 C UNL d 1 110.909 89.448 52.654 0.00 0.00 0.001 C ATOM 6 C UNL d 1 110.262 89.621 51.433 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 113.924 87.468 51.678 0.00 0.00 0.294 C ATOM 8 O UNL d 1 114.909 88.160 51.490 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 113.882 86.114 51.731 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 114.435 85.455 52.890 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 113.387 84.899 53.851 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 111.973 84.847 53.277 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 111.064 83.814 53.938 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 1 112.139 87.259 49.192 0.00 0.00 0.294 C ATOM 15 O UNL d 1 112.977 87.585 48.369 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 111.300 86.194 49.112 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 111.861 84.962 48.622 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 111.720 83.817 49.625 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 113.054 83.171 49.995 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 112.878 82.065 51.028 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: -6.7 1.813 4.461 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 1 112.062 88.075 50.470 0.00 0.00 0.055 C ATOM 2 C UNL d 1 112.747 88.002 51.691 0.00 0.00 0.055 C ATOM 3 C UNL d 1 110.925 88.898 50.365 0.00 0.00 0.018 C ATOM 4 C UNL d 1 112.183 88.594 52.830 0.00 0.00 0.018 C ATOM 5 C UNL d 1 110.405 89.536 51.491 0.00 0.00 0.001 C ATOM 6 C UNL d 1 111.006 89.342 52.732 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 112.326 87.188 49.309 0.00 0.00 0.294 C ATOM 8 O UNL d 1 112.934 87.564 48.322 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 111.576 86.064 49.420 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 111.929 84.921 48.612 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 112.813 83.901 49.325 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 112.060 82.978 50.281 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 112.956 82.029 51.073 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 1 114.050 87.326 51.842 0.00 0.00 0.294 C ATOM 15 O UNL d 1 115.114 87.915 51.911 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 113.874 85.980 51.776 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 114.346 85.209 52.895 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 113.305 85.101 54.009 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 111.909 84.749 53.497 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 111.094 84.004 54.548 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: -6.6 2.781 4.544 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 1 112.432 87.036 53.125 0.00 0.00 0.055 C ATOM 2 C UNL d 1 113.200 86.212 52.292 0.00 0.00 0.055 C ATOM 3 C UNL d 1 111.984 88.281 52.644 0.00 0.00 0.018 C ATOM 4 C UNL d 1 113.668 86.718 51.070 0.00 0.00 0.018 C ATOM 5 C UNL d 1 112.403 88.751 51.400 0.00 0.00 0.001 C ATOM 6 C UNL d 1 113.285 87.991 50.636 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 112.211 86.787 54.572 0.00 0.00 0.294 C ATOM 8 O UNL d 1 111.405 85.969 54.981 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 112.814 87.762 55.296 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 113.836 87.382 56.241 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 115.170 87.007 55.601 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 115.957 88.193 55.049 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 115.844 88.375 53.538 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 1 113.546 84.820 52.635 0.00 0.00 0.294 C ATOM 15 O UNL d 1 114.609 84.489 53.131 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 112.559 83.988 52.209 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 112.957 82.888 51.371 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 112.860 83.223 49.883 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 111.522 83.850 49.493 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 111.706 85.021 48.536 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