MODEL 1 REMARK VINA RESULT: -4.2 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 -2.844 -17.251 2.998 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -3.336 -15.966 4.928 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -4.985 -16.511 3.492 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -5.474 -14.810 4.970 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -2.341 -16.307 3.928 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -4.624 -15.682 4.529 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -4.041 -16.753 2.436 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -6.272 -17.171 3.417 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -3.070 -16.445 6.293 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -3.038 -17.935 6.493 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -1.534 -18.778 6.578 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -2.383 -20.229 6.811 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -1.528 -21.699 7.046 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -3.691 -20.170 6.805 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -4.067 -18.851 6.618 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -5.051 -13.864 5.823 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -4.315 -12.938 5.443 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -5.483 -13.918 6.987 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -3.9 0.995 1.088 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 -2.876 -17.260 2.924 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -3.380 -15.932 4.821 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -5.036 -16.591 3.442 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -5.564 -14.862 4.873 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -2.394 -16.266 3.811 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -4.688 -15.714 4.442 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -4.105 -16.830 2.373 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -6.295 -17.306 3.417 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -3.066 -16.352 6.195 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -2.788 -17.815 6.407 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -4.065 -18.900 6.820 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -2.947 -20.179 6.832 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -3.475 -21.780 7.154 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -1.696 -19.887 6.588 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -1.603 -18.527 6.347 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -5.161 -13.872 5.685 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -4.379 -12.992 5.287 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -5.659 -13.836 6.823 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -3.6 1.423 1.720 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 -3.188 -17.360 2.761 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -2.270 -15.950 4.428 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -4.431 -15.722 3.832 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -3.531 -13.951 5.003 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -2.012 -16.725 3.230 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -3.372 -15.123 4.474 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -4.198 -16.387 2.581 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -5.777 -15.732 4.366 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -1.678 -16.466 5.672 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -2.142 -17.822 6.129 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -1.049 -19.156 6.174 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -2.301 -20.137 6.769 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -1.998 -21.781 7.153 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -3.479 -19.586 6.916 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -3.389 -18.256 6.545 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -2.450 -13.281 5.431 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -2.186 -13.191 6.642 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -1.691 -12.817 4.562 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -3.5 3.624 5.265 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 -1.514 -14.079 5.260 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -2.154 -16.359 5.163 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -3.265 -14.939 6.514 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -3.592 -17.180 6.943 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -1.067 -15.406 5.041 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -3.020 -16.261 6.231 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -2.166 -14.013 6.513 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -4.588 -14.421 6.799 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -2.581 -17.014 3.917 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -3.667 -16.331 3.132 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -5.313 -16.428 3.643 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -5.759 -15.457 2.323 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -7.399 -15.004 2.103 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -4.809 -15.079 1.506 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -3.607 -15.585 1.969 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -3.186 -18.452 6.810 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -2.044 -18.802 7.155 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -4.022 -19.273 6.396 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: -3.3 1.764 1.994 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 -3.575 -17.254 2.902 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -2.445 -15.879 4.466 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -4.623 -15.513 4.019 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -3.522 -13.787 5.080 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -2.327 -16.693 3.271 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -3.482 -14.977 4.569 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -4.527 -16.217 2.770 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -5.925 -15.419 4.647 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -1.801 -16.411 5.676 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -2.108 -17.840 6.032 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -3.696 -18.300 6.528 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -3.162 -19.904 6.680 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -4.262 -21.137 7.146 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -1.901 -20.146 6.428 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -1.294 -18.958 6.059 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -2.370 -13.185 5.414 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -1.579 -12.782 4.545 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -2.166 -12.986 6.624 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 6 REMARK VINA RESULT: -3.2 3.488 4.577 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 -1.751 -19.177 5.907 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -2.365 -16.929 6.335 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -1.198 -17.438 4.476 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -1.218 -15.207 5.057 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -2.025 -18.216 6.911 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -1.591 -16.421 5.313 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -0.745 -18.675 5.050 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -1.235 -17.334 3.032 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -3.763 -16.500 6.491 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -4.610 -16.492 5.247 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -5.436 -15.058 4.758 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -6.038 -15.890 3.406 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -7.028 -15.076 2.264 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -5.715 -17.152 3.283 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -4.897 -17.499 4.344 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -1.414 -14.258 5.985 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -0.692 -14.185 6.994 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -2.300 -13.417 5.756 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 7 REMARK VINA RESULT: -3.0 1.956 2.864 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 -1.713 -14.625 6.048 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -3.745 -15.759 5.597 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -1.994 -15.994 4.197 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -4.037 -16.655 3.354 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -3.122 -14.592 6.193 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -3.351 -16.166 4.340 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -1.394 -14.782 4.679 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -1.129 -16.988 3.596 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -4.346 -16.720 6.534 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -3.709 -18.080 6.609 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -2.024 -18.244 6.947 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -2.192 -19.931 6.866 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -0.838 -20.945 7.155 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -3.378 -20.406 6.581 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -4.249 -19.341 6.429 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -5.377 -16.616 3.414 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -5.999 -15.558 3.221 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -5.966 -17.695 3.600 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 8 REMARK VINA RESULT: -2.9 2.172 2.803 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 -4.421 -17.209 3.658 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -2.540 -15.879 4.213 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -4.264 -16.039 5.654 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -2.805 -14.296 6.040 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -3.371 -16.407 3.147 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -3.139 -15.322 5.323 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -5.154 -16.459 4.607 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -4.594 -16.412 7.015 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -1.177 -16.424 4.299 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -1.054 -17.911 4.491 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -1.359 -18.625 6.032 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -1.038 -20.153 5.364 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -1.174 -21.562 6.334 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -0.693 -20.199 4.103 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -0.698 -18.909 3.602 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -1.843 -13.476 5.591 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -2.011 -12.785 4.571 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -0.811 -13.385 6.277 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 9 REMARK VINA RESULT: -2.9 2.147 3.552 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 -4.149 -13.230 7.133 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -4.913 -15.140 5.957 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -3.203 -13.926 5.133 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -4.207 -15.369 3.641 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -5.267 -14.052 6.849 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -4.152 -14.876 4.838 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -3.583 -12.783 5.916 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -1.822 -14.027 4.707 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -4.922 -16.488 6.547 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -3.586 -17.152 6.736 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -3.422 -18.861 6.555 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -1.764 -18.717 6.888 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -0.757 -20.106 6.865 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -1.305 -17.520 7.155 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -2.353 -16.621 7.071 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -5.262 -16.124 3.298 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -6.296 -15.612 2.836 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -5.131 -17.356 3.396 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL