MODEL 1 REMARK VINA RESULT: -7.0 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 -16.060 22.410 -23.771 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -16.723 21.948 -25.999 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -15.378 20.507 -24.908 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -15.464 20.247 -27.197 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -16.435 22.975 -25.015 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -15.855 20.886 -26.140 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -14.978 21.523 -23.975 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -15.274 19.124 -24.490 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -18.132 21.814 -26.400 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -18.889 20.648 -25.828 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -19.819 20.827 -24.385 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -20.278 19.197 -24.502 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -21.348 18.519 -23.344 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -19.788 18.503 -25.497 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -18.986 19.336 -26.257 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -15.754 20.752 -28.406 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -15.174 21.763 -28.836 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -16.573 20.125 -29.099 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -6.6 1.755 2.987 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 -15.333 21.809 -28.717 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -16.497 20.887 -26.871 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -14.388 21.636 -26.606 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -15.173 20.262 -24.929 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -16.324 20.881 -28.311 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -15.384 20.864 -26.057 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -14.134 21.540 -28.017 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -13.586 22.561 -25.834 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -17.768 21.436 -26.375 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -18.819 20.442 -25.963 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -19.945 20.822 -24.711 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -20.669 19.301 -24.928 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -22.037 18.858 -23.992 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -20.144 18.507 -25.826 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -19.078 19.161 -26.418 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -16.055 19.342 -24.509 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -16.815 19.570 -23.552 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -16.126 18.286 -25.160 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -6.6 1.553 2.027 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 -14.734 22.521 -25.028 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -16.178 21.067 -26.219 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -14.321 21.867 -27.214 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -15.900 20.967 -28.633 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -16.072 22.081 -25.187 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -15.537 21.261 -27.424 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -14.239 22.955 -26.279 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -13.103 21.451 -27.878 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -16.497 19.707 -25.759 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -17.953 19.385 -25.562 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -18.809 19.990 -24.190 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -20.216 19.226 -24.757 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -21.689 19.386 -23.891 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -20.120 18.530 -25.860 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -18.818 18.618 -26.321 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -17.166 20.582 -28.855 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -18.118 21.354 -28.651 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -17.336 19.450 -29.339 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -6.5 1.244 1.328 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 -15.342 22.245 -24.050 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -16.895 22.021 -25.825 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -15.637 20.257 -25.207 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -16.650 20.080 -27.271 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -16.011 22.916 -25.103 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -16.438 20.774 -26.197 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -14.674 21.114 -24.573 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -15.727 18.884 -24.752 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -18.337 22.263 -25.659 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -19.113 21.226 -24.895 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -20.633 20.657 -25.484 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -20.739 19.618 -24.144 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -22.082 18.563 -23.979 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -19.768 19.663 -23.269 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -18.835 20.590 -23.698 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -17.244 20.670 -28.319 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -16.650 21.525 -28.998 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -18.383 20.275 -28.620 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: -6.1 3.176 4.560 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 -14.647 19.960 -24.746 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -16.978 19.571 -24.911 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -16.218 21.637 -24.431 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -18.451 21.273 -23.990 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -15.683 19.008 -24.581 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -17.319 20.814 -24.421 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -14.955 21.113 -23.988 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -16.260 23.011 -24.885 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -17.616 19.054 -26.131 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -17.596 19.953 -27.337 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -19.070 20.485 -28.060 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -18.170 21.366 -29.199 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -18.973 22.312 -30.385 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -16.866 21.290 -29.125 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -16.536 20.474 -28.057 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -19.460 20.415 -23.776 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -19.382 19.535 -22.902 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -20.498 20.585 -24.439 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 6 REMARK VINA RESULT: -6.1 3.573 5.464 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 -19.757 18.188 -26.012 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -17.922 19.547 -25.377 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -19.858 19.669 -24.230 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -18.392 21.417 -23.895 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -18.599 18.869 -26.466 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -18.660 20.294 -24.484 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -20.591 19.102 -25.328 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -20.417 19.536 -22.901 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -16.618 18.992 -24.982 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -15.402 19.604 -25.620 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -15.487 20.277 -27.207 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -13.846 20.700 -27.094 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -13.082 21.534 -28.384 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -13.213 20.368 -25.998 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -14.106 19.734 -25.152 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -17.331 22.129 -24.306 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -16.299 22.201 -23.618 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -17.402 22.650 -25.432 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 7 REMARK VINA RESULT: -6.0 3.472 5.108 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 -19.072 20.031 -22.868 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -18.552 20.578 -25.114 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -20.679 20.111 -24.538 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -20.224 20.048 -26.798 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -18.078 19.988 -23.876 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -19.801 20.240 -25.588 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -20.250 19.418 -23.355 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -22.021 20.656 -24.555 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -17.931 21.855 -25.500 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -16.470 21.817 -25.855 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -15.965 21.418 -27.456 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -14.350 21.625 -26.977 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -13.082 21.429 -28.117 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -14.128 21.936 -25.725 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -15.347 22.042 -25.079 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -19.328 19.958 -27.792 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -18.484 19.046 -27.818 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -19.426 20.782 -28.718 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 8 REMARK VINA RESULT: -6.0 3.273 4.795 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 -18.396 18.975 -25.259 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -17.789 20.314 -27.118 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -19.963 19.897 -26.699 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -19.492 20.694 -28.811 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -17.402 19.229 -26.236 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -19.064 20.337 -27.642 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -19.632 18.745 -25.907 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -21.232 20.550 -26.449 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -17.019 21.561 -26.984 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -16.240 21.741 -25.710 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -14.590 21.242 -25.612 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -14.540 21.794 -24.007 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -13.084 21.688 -23.106 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -15.642 22.294 -23.507 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -16.620 22.259 -24.485 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -18.601 20.910 -29.791 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -17.984 19.970 -30.319 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -18.475 22.080 -30.192 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 9 REMARK VINA RESULT: -5.9 3.321 4.543 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 -14.342 19.686 -25.828 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -16.687 20.016 -25.750 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -15.307 21.794 -25.847 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -17.471 22.251 -25.197 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -15.577 19.164 -25.369 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -16.587 21.379 -25.566 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -14.202 21.014 -25.364 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -15.012 22.979 -26.627 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -17.603 19.469 -26.763 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -17.595 20.135 -28.111 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -19.046 20.795 -28.773 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -18.171 21.297 -30.139 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -18.959 22.160 -31.396 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -16.898 21.000 -30.181 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -16.567 20.328 -29.017 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -18.647 21.819 -24.715 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -19.680 21.861 -25.405 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -18.642 21.311 -23.581 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL