MODEL 1 REMARK VINA RESULT: -4.6 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 -3.587 14.444 -12.666 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -3.959 13.173 -14.632 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -2.711 15.047 -14.727 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -3.467 14.252 -16.755 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -4.482 13.577 -13.340 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -3.413 14.125 -15.467 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -3.285 15.540 -13.506 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -1.403 15.539 -15.109 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -3.563 11.762 -14.755 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -2.207 11.391 -14.221 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -1.495 9.869 -14.614 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -0.130 10.294 -13.699 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 1.206 9.221 -13.596 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -0.148 11.454 -13.093 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -1.344 12.083 -13.390 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -4.325 13.487 -17.447 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -5.438 13.186 -16.983 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -3.987 13.155 -18.596 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -4.5 3.056 3.865 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 -5.108 14.545 -14.313 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -3.252 13.083 -14.131 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -4.273 13.357 -16.121 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -2.898 11.514 -15.955 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -4.392 13.674 -13.456 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -3.413 12.564 -15.399 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -5.467 13.845 -15.488 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -4.027 13.745 -17.495 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -1.927 13.530 -13.675 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -1.035 14.164 -14.707 0.00 0.00 0.021 A ATOM 11 S UNL d 1 0.607 13.660 -14.876 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 0.797 14.774 -16.143 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 2.296 14.889 -16.971 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -0.234 15.520 -16.449 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -1.286 15.172 -15.620 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -2.241 10.630 -15.189 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -2.851 9.773 -14.527 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -0.999 10.661 -15.228 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -4.5 2.330 3.537 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 -0.223 14.735 -16.460 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -1.412 14.180 -14.487 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -2.506 14.324 -16.451 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -3.836 14.360 -14.568 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -0.283 14.892 -15.053 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -2.649 14.291 -15.084 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -1.460 15.128 -17.021 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -3.350 13.570 -17.355 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -1.088 13.004 -13.665 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -1.680 11.692 -14.100 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -0.715 10.262 -14.137 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -2.070 9.384 -14.664 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -1.950 7.693 -14.930 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -3.182 10.049 -14.850 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -2.957 11.376 -14.530 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -3.959 14.548 -13.246 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -3.462 15.542 -12.688 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -4.648 13.726 -12.618 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -4.1 1.285 1.384 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 -3.417 13.889 -12.848 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -3.924 13.482 -15.127 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -2.456 15.101 -14.577 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -3.286 15.200 -16.726 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -4.406 13.442 -13.759 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -3.259 14.603 -15.576 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -2.976 15.174 -13.240 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -1.095 15.542 -14.800 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -3.703 12.179 -15.772 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -2.635 11.303 -15.177 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -1.120 11.971 -14.691 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -0.627 10.429 -14.178 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 0.915 10.215 -13.457 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -1.465 9.440 -14.354 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -2.618 9.941 -14.932 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -4.225 14.848 -17.617 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -5.412 15.186 -17.469 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -3.844 14.235 -18.629 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: -4.0 2.884 4.715 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 -2.174 11.491 -16.063 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -3.003 13.492 -15.101 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -1.793 12.063 -13.848 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -3.004 13.635 -12.674 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -3.210 12.458 -16.097 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -2.655 13.133 -13.816 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -2.064 10.978 -14.750 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -0.604 11.980 -13.025 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -2.660 14.826 -15.618 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -1.306 14.977 -16.255 0.00 0.00 0.021 A ATOM 11 S UNL d 1 0.127 14.932 -15.294 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 1.054 15.134 -16.702 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 2.767 15.159 -16.609 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 0.410 15.264 -17.834 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -0.947 15.178 -17.576 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -4.006 14.526 -12.635 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -5.085 14.307 -13.212 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -3.833 15.542 -11.940 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 6 REMARK VINA RESULT: -3.7 3.155 4.711 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 -4.415 15.319 -14.546 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -2.180 14.666 -14.106 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -3.471 13.406 -15.455 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -1.566 12.379 -14.658 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -3.357 15.350 -13.604 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -2.320 13.432 -14.704 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -4.670 13.976 -14.908 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -3.534 12.844 -16.789 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -1.023 15.518 -14.423 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -0.409 15.344 -15.785 0.00 0.00 0.021 A ATOM 11 S UNL d 1 1.233 14.837 -15.949 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 1.058 14.888 -17.638 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 2.368 14.439 -18.652 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -0.098 15.275 -18.112 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -0.941 15.541 -17.047 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -0.571 12.331 -13.760 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -0.744 12.703 -12.587 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 0.505 11.834 -14.134 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 7 REMARK VINA RESULT: -3.5 1.667 2.020 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 -5.466 13.659 -14.200 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -3.927 13.614 -16.001 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -3.653 15.099 -14.329 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -2.466 15.542 -16.256 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -5.293 13.376 -15.577 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -3.293 14.777 -15.616 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -5.031 14.979 -13.942 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -2.704 15.542 -13.328 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -3.140 12.420 -16.348 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -2.006 12.067 -15.426 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -1.522 10.423 -15.220 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -0.307 10.936 -14.150 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 0.763 9.791 -13.450 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -0.231 12.217 -13.895 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -1.210 12.867 -14.625 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -2.289 15.350 -17.572 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -1.194 14.979 -18.026 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -3.284 15.490 -18.303 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 8 REMARK VINA RESULT: -3.3 3.653 5.382 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 -2.575 12.492 -13.233 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -1.228 14.201 -14.171 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -0.723 12.038 -14.553 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 0.957 13.548 -15.016 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -2.092 13.814 -13.071 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -0.251 13.329 -14.601 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -1.478 11.617 -13.405 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -0.513 11.078 -15.616 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -1.761 15.226 -15.081 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -3.015 14.876 -15.833 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -2.958 13.804 -17.185 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -4.640 13.964 -17.357 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -5.466 13.093 -18.582 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -5.257 14.764 -16.525 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -4.322 15.292 -15.652 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 1.487 14.770 -14.855 0.00 0.00 0.001 N ATOM 17 O UNL d 1 2.065 15.088 -13.802 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 1.435 15.542 -15.828 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 9 REMARK VINA RESULT: -2.8 1.867 2.228 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 -0.837 14.439 -14.420 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -2.623 13.771 -15.827 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -1.022 15.143 -16.621 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -2.958 15.049 -17.869 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -2.199 14.048 -14.468 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -2.289 14.654 -16.832 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -0.640 15.533 -15.293 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -0.036 15.271 -17.675 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -2.907 12.362 -16.141 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -2.111 11.329 -15.392 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -0.459 11.620 -14.985 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -0.400 10.102 -14.225 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 1.039 9.585 -13.446 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -1.483 9.368 -14.262 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -2.465 10.072 -14.937 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -4.263 14.745 -17.955 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -4.656 13.788 -18.642 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -5.046 15.416 -17.262 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL