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 -0.618 -0.863 3.140 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -1.773 -2.512 4.390 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -0.914 -0.710 5.435 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -1.478 -2.478 6.803 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -0.955 -2.236 3.224 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -1.412 -1.980 5.609 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -0.005 -0.463 4.350 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -1.274 0.406 6.286 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -3.173 -2.877 4.125 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -4.215 -1.841 4.447 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -5.577 -2.240 5.429 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -6.123 -0.638 5.287 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -7.556 -0.143 6.092 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -5.412 0.178 4.552 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -4.317 -0.514 4.066 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -1.755 -3.783 6.948 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -2.922 -4.180 7.106 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -0.804 -4.577 6.845 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -5.3 2.424 3.029 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 -2.116 -0.908 6.299 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -3.614 -2.260 5.056 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -2.001 -3.224 6.299 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -2.985 -4.585 4.719 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -2.929 -0.984 5.140 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -2.908 -3.422 5.285 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -1.232 -2.011 6.315 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -1.790 -4.176 7.370 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -5.071 -2.225 5.254 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -5.775 -0.952 4.870 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -7.265 -0.512 5.621 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -7.293 0.907 4.689 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -8.568 2.039 4.882 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -6.315 1.088 3.838 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -5.444 0.017 3.940 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -3.707 -4.714 3.595 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -4.950 -4.702 3.624 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -3.081 -4.773 2.524 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -5.2 3.069 4.380 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 -4.445 -1.183 4.390 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -2.641 -2.093 5.627 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -3.944 -3.447 4.384 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -2.631 -4.502 5.959 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -3.639 -1.043 5.547 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -3.014 -3.399 5.396 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -5.007 -2.480 4.371 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -3.898 -4.418 3.310 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -1.245 -1.673 5.427 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -1.015 -0.511 4.500 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -0.999 -0.743 2.790 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -0.728 0.922 2.587 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -0.615 1.590 1.011 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -0.616 1.649 3.669 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -0.777 0.825 4.769 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -1.899 -4.437 7.081 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -0.659 -4.367 7.037 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -2.517 -4.378 8.158 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -5.1 1.994 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 -0.674 -0.362 4.775 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -2.594 -1.734 4.989 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -0.695 -2.287 6.069 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -2.262 -3.969 5.888 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -1.855 -0.819 4.140 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -1.919 -2.744 5.641 0.00 0.00 0.725 C ATOM 7 C UNL d 1 0.093 -1.479 5.181 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -0.162 -2.565 7.386 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -3.875 -1.237 5.515 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -4.638 -0.279 4.641 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -6.306 0.044 4.941 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -6.311 1.125 3.631 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -7.739 1.992 3.237 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -5.198 1.259 2.957 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -4.236 0.449 3.535 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -3.349 -4.473 5.286 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -4.433 -4.567 5.887 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -3.243 -4.774 4.085 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: -4.8 2.245 2.607 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 -1.145 -0.041 4.076 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -2.955 -1.443 4.684 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -0.863 -1.969 5.333 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -2.406 -3.675 5.479 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -2.427 -0.514 3.704 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -2.143 -2.444 5.172 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -0.293 -1.146 4.303 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -0.057 -2.242 6.506 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -4.102 -0.968 5.473 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -5.158 -0.195 4.732 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -4.726 0.871 3.445 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -6.369 1.236 3.221 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -6.850 2.310 1.972 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -7.227 0.668 4.030 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -6.531 -0.152 4.901 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -3.590 -4.195 5.118 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -3.815 -4.527 3.942 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -4.420 -4.394 6.021 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 6 REMARK VINA RESULT: -4.8 2.509 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 -1.446 -1.083 5.862 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -2.912 -2.176 4.354 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -2.112 -3.287 6.144 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -3.026 -4.602 4.485 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -1.892 -1.158 4.519 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -2.723 -3.419 4.920 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -1.018 -2.364 6.278 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -2.527 -4.022 7.321 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -4.271 -1.689 4.069 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -5.308 -1.918 5.134 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -6.471 -0.698 5.504 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -7.155 -1.730 6.666 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -8.534 -1.230 7.556 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -6.591 -2.898 6.840 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -5.527 -3.005 5.962 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -3.417 -4.744 3.210 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -4.621 -4.774 2.905 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -2.525 -4.774 2.345 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 7 REMARK VINA RESULT: -4.3 2.136 3.789 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 -1.351 -1.984 6.067 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -2.792 -0.955 4.491 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -0.664 -1.431 3.922 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -1.752 0.061 2.541 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -2.463 -1.122 5.894 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -1.782 -0.705 3.586 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -0.267 -1.497 5.301 0.00 0.00 0.313 C ATOM 8 C UNL d 1 0.132 -2.155 2.952 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -4.053 -1.568 4.046 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -5.317 -1.040 4.667 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -6.214 -2.003 5.784 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -7.327 -0.732 5.953 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -8.653 -0.887 7.032 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -7.126 0.345 5.238 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -5.972 0.167 4.496 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -2.757 0.927 2.343 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -3.161 1.665 3.258 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -3.215 1.008 1.190 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 8 REMARK VINA RESULT: -3.8 2.291 3.392 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 -5.079 -3.543 4.001 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -3.627 -2.323 5.422 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -2.777 -3.540 3.727 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -1.265 -2.898 5.346 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -4.889 -3.030 5.308 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -2.484 -2.894 4.905 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -3.967 -4.342 3.652 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -1.950 -3.440 2.542 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -3.717 -0.864 5.591 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -4.906 -0.184 4.970 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -4.733 0.737 3.520 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -6.399 1.064 3.553 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -7.118 1.992 2.301 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -7.088 0.583 4.556 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -6.229 -0.132 5.373 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -1.025 -2.462 6.592 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -1.099 -3.228 7.567 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -0.656 -1.281 6.716 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 9 REMARK VINA RESULT: -3.8 1.763 3.734 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 -3.077 -3.964 6.849 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -1.975 -2.344 5.516 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -3.249 -3.924 4.537 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -1.800 -2.805 3.134 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -1.947 -3.115 6.744 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -2.275 -2.976 4.328 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -3.156 -4.773 5.692 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -4.384 -4.102 3.655 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -2.205 -0.899 5.666 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -3.314 -0.302 4.845 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -4.962 -0.499 5.319 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -5.439 0.419 3.973 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -7.100 0.759 3.708 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -4.497 0.845 3.171 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -3.276 0.428 3.670 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -0.707 -2.044 2.974 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -0.579 -1.304 1.984 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 0.133 -2.060 3.889 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL