MODEL 1 REMARK VINA RESULT: -5.3 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 -5.010 -6.443 -0.560 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -6.315 -5.435 1.141 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -4.148 -4.866 0.905 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -5.118 -4.273 2.911 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -6.104 -6.615 0.325 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -5.234 -4.830 1.747 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -3.866 -6.077 0.186 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -3.275 -3.731 0.690 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -7.535 -4.664 0.858 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -7.419 -3.565 -0.162 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -8.267 -2.076 0.050 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -7.594 -1.510 -1.402 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -7.943 0.079 -1.951 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -6.813 -2.326 -2.063 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -6.715 -3.509 -1.352 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -6.104 -4.432 3.808 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -6.251 -5.504 4.419 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -6.813 -3.441 4.050 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -5.3 3.537 4.835 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 -6.637 -0.615 -1.849 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -6.957 -2.064 -0.001 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -6.327 -2.909 -1.993 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -7.155 -4.440 -0.480 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -7.350 -0.823 -0.642 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -6.852 -3.211 -0.758 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -6.805 -1.744 -2.684 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -5.296 -3.701 -2.631 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -6.203 -1.931 1.255 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -6.991 -1.557 2.480 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -7.169 0.098 2.938 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -8.114 -0.391 4.261 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -8.790 0.782 5.315 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -8.298 -1.675 4.428 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -7.648 -2.346 3.407 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -7.863 -4.698 0.630 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -9.059 -4.372 0.721 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -7.292 -5.338 1.529 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -5.3 1.732 2.087 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 -6.804 -6.160 1.681 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -7.649 -4.045 2.334 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -5.432 -4.328 2.051 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -6.051 -2.444 3.227 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -7.836 -5.483 2.377 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -6.401 -3.518 2.593 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -5.553 -5.752 2.199 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -4.292 -3.817 1.318 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -8.620 -3.291 1.527 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -8.118 -2.711 0.233 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -8.401 -1.054 -0.156 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -7.556 -1.272 -1.612 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -7.327 0.051 -2.681 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -7.098 -2.470 -1.870 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -7.425 -3.299 -0.811 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -6.975 -1.778 3.937 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -7.297 -2.147 5.079 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -7.438 -0.742 3.432 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -5.2 3.552 4.958 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 -5.584 -5.094 1.117 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -5.977 -2.871 0.396 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -7.689 -4.332 0.512 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -8.087 -2.432 -0.732 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -5.027 -3.966 0.466 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -7.273 -3.126 -0.001 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -6.790 -5.452 0.471 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -8.992 -4.530 1.113 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -5.673 -1.697 1.228 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -6.477 -1.536 2.489 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -7.441 -0.127 2.742 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -7.941 -0.762 4.236 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -9.060 0.104 5.207 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -7.442 -1.916 4.597 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -6.597 -2.360 3.595 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -7.611 -1.373 -1.406 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -6.923 -1.519 -2.430 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -7.949 -0.247 -1.003 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: -5.2 3.160 3.872 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 -7.548 -3.827 -0.712 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -6.669 -3.685 1.484 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -5.821 -5.183 0.032 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -5.297 -5.541 2.248 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -7.836 -3.514 0.640 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -5.904 -4.824 1.356 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -7.006 -5.131 -0.778 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -4.586 -5.599 -0.601 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -6.079 -2.452 2.029 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -6.873 -1.732 3.084 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -7.372 -0.097 2.845 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -8.136 -0.130 4.362 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -8.994 1.246 4.922 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -8.039 -1.231 5.061 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -7.309 -2.151 4.328 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -5.557 -5.320 3.546 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -6.579 -5.778 4.084 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -4.699 -4.700 4.197 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 6 REMARK VINA RESULT: -5.2 3.793 5.394 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 -8.502 -3.278 0.332 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -6.177 -3.613 0.021 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -6.915 -1.729 1.012 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -4.738 -1.666 0.257 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -7.511 -3.883 -0.480 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -5.843 -2.329 0.395 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -8.225 -1.896 0.446 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -6.796 -0.945 2.224 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -5.454 -4.762 0.586 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -5.634 -5.015 2.058 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -4.408 -4.557 3.184 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -5.379 -5.141 4.448 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -4.845 -5.012 6.074 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -6.528 -5.679 4.126 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -6.673 -5.610 2.752 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -3.775 -2.168 -0.533 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -3.834 -2.057 -1.769 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -2.794 -2.682 0.030 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 7 REMARK VINA RESULT: -5.1 3.472 4.777 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 -3.558 -2.114 -0.747 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -5.650 -2.384 0.333 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -5.363 -3.156 -1.765 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -7.553 -2.958 -1.070 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -4.455 -1.572 0.207 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -6.291 -2.824 -0.806 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -4.239 -2.286 -1.974 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -5.450 -4.357 -2.569 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -5.805 -3.115 1.600 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -6.474 -2.378 2.728 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -6.917 -0.719 2.552 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -7.552 -0.742 4.127 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -8.297 0.661 4.775 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -7.447 -1.858 4.802 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -6.824 -2.798 3.999 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -8.452 -2.431 -0.225 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -8.788 -1.237 -0.304 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -8.983 -3.205 0.590 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 8 REMARK VINA RESULT: -5.1 3.640 5.078 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 -4.111 -4.164 -1.179 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -5.466 -2.317 -0.576 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -6.424 -4.293 -1.081 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -7.839 -2.472 -1.088 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -4.225 -2.752 -1.187 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -6.645 -2.946 -0.918 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -5.254 -4.724 -1.795 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -7.308 -5.310 -0.551 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -5.342 -1.625 0.717 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -5.817 -2.374 1.932 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -5.125 -3.899 2.350 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -6.142 -3.965 3.708 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -6.045 -5.292 4.792 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -6.981 -2.976 3.881 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -6.797 -2.063 2.858 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -8.008 -1.142 -1.144 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -7.688 -0.495 -2.156 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -8.561 -0.600 -0.172 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 9 REMARK VINA RESULT: -5.1 3.668 5.907 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 -7.930 -0.447 0.755 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -6.351 -2.018 -0.055 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -7.669 -0.902 -1.504 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -6.624 -2.775 -2.350 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -7.223 -1.641 1.041 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -6.836 -1.985 -1.346 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -8.619 -0.600 -0.470 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -7.625 -0.032 -2.661 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -4.907 -1.900 0.198 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -4.199 -3.143 0.661 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -2.553 -3.430 0.226 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -2.593 -4.880 1.108 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -1.186 -5.856 1.224 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -3.724 -5.205 1.682 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -4.648 -4.208 1.421 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -5.995 -3.941 -2.137 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -6.528 -4.849 -1.477 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -4.890 -4.097 -2.686 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL