MODEL 1 REMARK VINA RESULT: -6.4 0.000 0.000 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 8.076 4.434 2.274 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 6.081 3.778 3.372 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 7.972 2.592 3.679 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 6.022 1.537 4.313 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 6.661 4.417 2.206 0.00 0.00 0.314 C ATOM 6 C UNL d 1 6.604 2.583 3.817 0.00 0.00 0.725 C ATOM 7 C UNL d 1 8.544 3.115 2.470 0.00 0.00 0.313 C ATOM 8 C UNL d 1 8.875 2.115 4.706 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 5.353 4.661 4.297 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 3.907 4.927 3.980 0.00 0.00 0.021 A ATOM 11 S UNL d 1 2.863 5.628 5.163 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 1.592 5.582 4.038 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 0.047 6.198 4.461 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 1.846 5.067 2.863 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 3.176 4.687 2.830 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 4.686 1.443 4.244 0.00 0.00 0.001 N ATOM 17 O UNL d 1 4.118 1.112 3.188 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 4.050 1.630 5.295 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -5.7 1.767 3.295 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 5.589 1.671 6.435 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 6.492 2.866 4.599 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 5.029 1.192 4.236 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 6.250 1.860 2.398 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 6.707 2.397 5.955 0.00 0.00 0.314 C ATOM 6 C UNL d 1 5.979 1.999 3.658 0.00 0.00 0.725 C ATOM 7 C UNL d 1 5.293 0.626 5.530 0.00 0.00 0.313 C ATOM 8 C UNL d 1 3.757 0.892 3.612 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 6.331 4.319 4.436 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 4.972 4.805 4.013 0.00 0.00 0.021 A ATOM 11 S UNL d 1 3.659 4.824 5.132 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 2.661 5.471 3.920 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 1.026 5.859 4.267 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 3.192 5.655 2.738 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 4.520 5.268 2.790 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 7.320 2.490 1.891 0.00 0.00 0.001 N ATOM 17 O UNL d 1 7.235 3.647 1.446 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 8.409 1.894 1.952 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -5.5 2.181 3.168 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 6.939 4.025 5.303 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 6.920 3.257 3.061 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 8.414 2.414 4.522 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 8.874 2.029 2.296 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 6.656 4.367 3.958 0.00 0.00 0.314 C ATOM 6 C UNL d 1 8.095 2.548 3.192 0.00 0.00 0.725 C ATOM 7 C UNL d 1 8.268 3.551 5.389 0.00 0.00 0.313 C ATOM 8 C UNL d 1 8.876 1.171 5.105 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 5.740 2.632 2.443 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 4.400 3.204 2.814 0.00 0.00 0.021 A ATOM 11 S UNL d 1 4.131 4.908 2.776 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 2.526 4.646 3.264 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 1.453 5.974 3.444 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 2.159 3.410 3.488 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 3.237 2.581 3.233 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 8.683 2.346 1.006 0.00 0.00 0.001 N ATOM 17 O UNL d 1 8.874 3.503 0.593 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 8.377 1.421 0.236 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -5.1 1.453 1.739 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 8.887 2.841 2.777 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 6.522 2.865 2.624 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 7.515 2.209 4.537 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 5.291 1.639 4.325 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 7.775 2.707 1.909 0.00 0.00 0.314 C ATOM 6 C UNL d 1 6.341 2.208 3.822 0.00 0.00 0.725 C ATOM 7 C UNL d 1 8.746 1.932 3.851 0.00 0.00 0.313 C ATOM 8 C UNL d 1 7.578 2.495 5.956 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 5.755 4.084 2.322 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 4.796 4.558 3.379 0.00 0.00 0.021 A ATOM 11 S UNL d 1 3.190 5.032 2.958 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 2.878 5.352 4.597 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 1.323 5.886 5.087 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 3.859 5.173 5.443 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 4.964 4.720 4.742 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 4.218 1.447 3.542 0.00 0.00 0.001 N ATOM 17 O UNL d 1 4.342 1.108 2.352 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 3.101 1.554 4.076 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: -4.9 1.822 3.110 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 3.663 1.749 3.651 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 5.223 3.147 4.758 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 5.744 2.248 2.759 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 7.522 3.080 3.968 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 4.132 2.202 4.909 0.00 0.00 0.314 C ATOM 6 C UNL d 1 6.248 2.861 3.882 0.00 0.00 0.725 C ATOM 7 C UNL d 1 4.749 1.224 2.914 0.00 0.00 0.313 C ATOM 8 C UNL d 1 6.155 2.596 1.414 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 4.926 4.540 5.124 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 3.577 5.071 4.725 0.00 0.00 0.021 A ATOM 11 S UNL d 1 2.500 5.713 5.911 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 1.378 6.048 4.681 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -0.112 6.810 5.060 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 1.702 5.705 3.460 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 2.965 5.139 3.486 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 8.035 3.473 5.145 0.00 0.00 0.001 N ATOM 17 O UNL d 1 8.446 2.645 5.976 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 8.144 4.696 5.334 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 6 REMARK VINA RESULT: -4.5 3.442 5.003 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 3.025 4.756 3.423 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 4.760 3.928 4.808 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 3.726 2.546 3.360 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 4.950 1.513 5.018 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 3.685 4.893 4.669 0.00 0.00 0.314 C ATOM 6 C UNL d 1 4.533 2.611 4.471 0.00 0.00 0.725 C ATOM 7 C UNL d 1 2.588 3.419 3.277 0.00 0.00 0.313 C ATOM 8 C UNL d 1 3.974 1.648 2.252 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 6.125 4.475 4.788 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 7.092 3.843 3.824 0.00 0.00 0.021 A ATOM 11 S UNL d 1 6.905 4.062 2.123 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 8.296 3.122 1.869 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 8.878 2.858 0.276 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 8.887 2.623 2.925 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 8.192 3.035 4.049 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 5.549 1.572 6.218 0.00 0.00 0.001 N ATOM 17 O UNL d 1 6.788 1.572 6.320 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 4.813 1.698 7.212 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 7 REMARK VINA RESULT: -4.3 2.020 2.825 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 5.554 2.847 1.518 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 6.441 2.870 3.715 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 7.721 3.529 1.981 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 8.857 3.048 3.929 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 5.508 2.243 2.798 0.00 0.00 0.314 C ATOM 6 C UNL d 1 7.730 3.126 3.296 0.00 0.00 0.725 C ATOM 7 C UNL d 1 6.886 2.828 1.045 0.00 0.00 0.313 C ATOM 8 C UNL d 1 8.504 4.643 1.489 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 5.846 3.655 4.807 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 4.626 4.467 4.468 0.00 0.00 0.021 A ATOM 11 S UNL d 1 3.255 4.472 5.517 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 2.477 5.551 4.462 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 0.912 6.145 4.839 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 3.119 5.899 3.376 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 4.352 5.273 3.377 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 8.887 2.450 5.130 0.00 0.00 0.001 N ATOM 17 O UNL d 1 8.882 3.115 6.180 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 8.847 1.208 5.145 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 8 REMARK VINA RESULT: -4.1 3.390 5.120 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 3.421 5.746 5.960 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 3.878 3.496 5.371 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 3.232 4.962 3.786 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 3.076 2.736 3.204 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 3.418 4.401 6.407 0.00 0.00 0.314 C ATOM 6 C UNL d 1 3.385 3.630 4.090 0.00 0.00 0.725 C ATOM 7 C UNL d 1 2.662 5.838 4.771 0.00 0.00 0.313 C ATOM 8 C UNL d 1 3.636 5.536 2.519 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 5.185 2.862 5.601 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 6.288 3.220 4.643 0.00 0.00 0.021 A ATOM 11 S UNL d 1 6.759 2.123 3.396 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 7.911 3.252 2.866 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 8.884 2.910 1.495 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 8.014 4.369 3.540 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 7.084 4.349 4.564 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 3.017 1.448 3.575 0.00 0.00 0.001 N ATOM 17 O UNL d 1 3.966 0.674 3.367 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 2.004 1.084 4.197 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 9 REMARK VINA RESULT: -3.7 3.407 4.774 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 4.818 0.219 4.886 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 4.193 2.320 3.985 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 5.675 2.223 5.679 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 4.731 4.292 5.302 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 3.786 0.953 4.251 0.00 0.00 0.314 C ATOM 6 C UNL d 1 4.824 3.042 4.976 0.00 0.00 0.725 C ATOM 7 C UNL d 1 5.227 0.909 6.050 0.00 0.00 0.313 C ATOM 8 C UNL d 1 7.019 2.612 6.055 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 4.391 2.671 2.570 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 5.772 3.112 2.170 0.00 0.00 0.021 A ATOM 11 S UNL d 1 6.130 4.785 1.948 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 7.734 4.372 1.576 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 8.882 5.601 1.232 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 8.042 3.100 1.566 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 6.913 2.375 1.904 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 3.749 5.032 4.765 0.00 0.00 0.001 N ATOM 17 O UNL d 1 3.886 5.578 3.657 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 2.676 5.087 5.390 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL