MODEL 1 REMARK VINA RESULT: -6.0 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 12.774 1.235 -8.108 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 12.099 2.249 -10.141 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 10.941 2.649 -8.250 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 9.864 3.204 -10.212 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 12.737 1.104 -9.518 0.00 0.00 0.314 C ATOM 6 C UNL d 1 10.914 2.726 -9.622 0.00 0.00 0.725 C ATOM 7 C UNL d 1 11.462 1.462 -7.631 0.00 0.00 0.313 C ATOM 8 C UNL d 1 10.483 3.718 -7.387 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 12.978 3.134 -10.921 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 13.287 4.478 -10.322 0.00 0.00 0.021 A ATOM 11 S UNL d 1 14.353 4.614 -8.971 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 14.143 6.299 -9.000 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 14.983 7.290 -7.880 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 13.329 6.789 -9.900 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 12.833 5.742 -10.657 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 9.751 3.076 -11.542 0.00 0.00 0.001 N ATOM 17 O UNL d 1 9.854 1.966 -12.093 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 9.470 4.100 -12.188 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -6.0 3.202 4.419 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 11.202 4.749 -8.250 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 12.218 2.700 -8.871 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 10.367 2.689 -7.587 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 11.561 0.717 -7.624 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 12.421 4.107 -8.582 0.00 0.00 0.314 C ATOM 6 C UNL d 1 11.435 1.943 -8.025 0.00 0.00 0.725 C ATOM 7 C UNL d 1 10.589 4.051 -7.185 0.00 0.00 0.313 C ATOM 8 C UNL d 1 9.014 2.176 -7.525 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 12.403 2.294 -10.272 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 11.504 2.943 -11.288 0.00 0.00 0.021 A ATOM 11 S UNL d 1 12.101 4.191 -12.320 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 10.573 4.287 -13.055 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 10.308 5.382 -14.350 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 9.633 3.501 -12.595 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 10.167 2.731 -11.577 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 12.708 0.068 -7.874 0.00 0.00 0.001 N ATOM 17 O UNL d 1 13.708 0.228 -7.154 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 12.703 -0.750 -8.809 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -5.9 3.008 4.392 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 13.097 5.537 -9.461 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 11.558 3.842 -10.075 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 13.337 4.273 -11.390 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 11.649 3.047 -12.372 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 11.749 5.106 -9.389 0.00 0.00 0.314 C ATOM 6 C UNL d 1 12.105 3.665 -11.329 0.00 0.00 0.725 C ATOM 7 C UNL d 1 13.496 5.580 -10.816 0.00 0.00 0.313 C ATOM 8 C UNL d 1 14.498 3.651 -11.993 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 11.269 2.681 -9.221 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 12.449 1.995 -8.589 0.00 0.00 0.021 A ATOM 11 S UNL d 1 12.357 0.335 -8.127 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 13.966 0.415 -7.593 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 14.732 -0.983 -6.957 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 14.577 1.568 -7.691 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 13.703 2.478 -8.260 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 10.367 2.649 -12.381 0.00 0.00 0.001 N ATOM 17 O UNL d 1 9.446 3.440 -12.117 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 10.141 1.479 -12.735 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -5.8 3.352 5.087 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 9.322 3.959 -11.853 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 11.499 3.791 -10.933 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 11.014 5.458 -12.370 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 13.260 5.070 -12.019 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 10.308 3.075 -11.347 0.00 0.00 0.314 C ATOM 6 C UNL d 1 12.029 4.758 -11.762 0.00 0.00 0.725 C ATOM 7 C UNL d 1 9.887 4.735 -12.891 0.00 0.00 0.313 C ATOM 8 C UNL d 1 11.014 6.900 -12.500 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 11.758 3.832 -9.485 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 11.969 2.510 -8.799 0.00 0.00 0.021 A ATOM 11 S UNL d 1 13.079 1.355 -9.441 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 12.714 0.316 -8.149 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 13.509 -1.198 -8.011 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 11.818 0.721 -7.285 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 11.387 1.981 -7.661 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 14.238 4.253 -11.601 0.00 0.00 0.001 N ATOM 17 O UNL d 1 14.530 3.222 -12.231 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 14.883 4.608 -10.599 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: -5.7 2.869 4.505 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 12.439 6.977 -9.873 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 12.055 4.860 -10.864 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 11.293 6.725 -11.873 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 10.367 4.747 -12.612 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 12.245 5.595 -9.628 0.00 0.00 0.314 C ATOM 6 C UNL d 1 11.192 5.355 -11.819 0.00 0.00 0.725 C ATOM 7 C UNL d 1 11.359 7.466 -10.643 0.00 0.00 0.313 C ATOM 8 C UNL d 1 11.354 7.467 -13.115 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 13.145 3.951 -11.250 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 13.267 2.672 -10.467 0.00 0.00 0.021 A ATOM 11 S UNL d 1 14.696 2.331 -9.560 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 14.000 0.867 -9.054 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 14.853 -0.164 -7.979 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 12.810 0.575 -9.513 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 12.390 1.611 -10.328 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 10.111 3.446 -12.408 0.00 0.00 0.001 N ATOM 17 O UNL d 1 9.417 3.069 -11.448 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 10.537 2.645 -13.258 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 6 REMARK VINA RESULT: -5.6 2.996 4.362 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 12.896 4.889 -8.763 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 11.546 3.344 -9.949 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 13.215 4.422 -11.012 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 11.649 3.423 -12.378 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 11.611 4.300 -8.860 0.00 0.00 0.314 C ATOM 6 C UNL d 1 12.066 3.686 -11.180 0.00 0.00 0.725 C ATOM 7 C UNL d 1 13.240 5.454 -10.013 0.00 0.00 0.313 C ATOM 8 C UNL d 1 14.419 4.197 -11.786 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 11.424 1.931 -9.562 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 12.657 1.274 -9.003 0.00 0.00 0.021 A ATOM 11 S UNL d 1 12.525 -0.024 -7.873 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 14.219 -0.129 -7.827 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 14.981 -1.326 -6.862 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 14.896 0.728 -8.549 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 13.997 1.537 -9.222 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 10.423 2.901 -12.538 0.00 0.00 0.001 N ATOM 17 O UNL d 1 10.268 1.710 -12.858 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 9.456 3.639 -12.284 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 7 REMARK VINA RESULT: -5.6 2.987 4.865 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 13.554 6.561 -10.695 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 12.409 4.517 -11.051 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 12.905 5.845 -12.803 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 11.316 4.223 -13.204 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 12.658 5.615 -10.137 0.00 0.00 0.314 C ATOM 6 C UNL d 1 12.136 4.789 -12.375 0.00 0.00 0.725 C ATOM 7 C UNL d 1 13.054 6.988 -11.946 0.00 0.00 0.313 C ATOM 8 C UNL d 1 13.595 5.857 -14.077 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 12.966 3.213 -10.661 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 12.322 2.526 -9.489 0.00 0.00 0.021 A ATOM 11 S UNL d 1 10.690 2.880 -9.052 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 10.806 1.754 -7.786 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 9.449 1.446 -6.781 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 11.954 1.147 -7.623 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 12.827 1.594 -8.599 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 10.416 3.347 -12.731 0.00 0.00 0.001 N ATOM 17 O UNL d 1 9.381 3.732 -12.162 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 10.630 2.142 -12.950 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 8 REMARK VINA RESULT: -5.2 3.329 5.146 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 9.335 6.218 -12.938 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 11.206 4.771 -13.091 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 11.303 6.592 -11.768 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 13.332 5.622 -12.274 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 10.043 5.313 -13.768 0.00 0.00 0.314 C ATOM 6 C UNL d 1 12.043 5.621 -12.400 0.00 0.00 0.725 C ATOM 7 C UNL d 1 10.224 7.218 -12.482 0.00 0.00 0.313 C ATOM 8 C UNL d 1 11.544 7.009 -10.402 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 11.141 3.344 -12.739 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 11.006 3.014 -11.277 0.00 0.00 0.021 A ATOM 11 S UNL d 1 12.244 2.134 -10.458 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 11.344 2.242 -9.023 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 11.961 1.576 -7.567 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 10.185 2.847 -9.083 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 9.989 3.287 -10.380 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 14.062 4.816 -13.060 0.00 0.00 0.001 N ATOM 17 O UNL d 1 14.509 3.736 -12.637 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 14.209 5.163 -14.244 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 9 REMARK VINA RESULT: -5.1 2.985 3.966 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 14.845 3.266 -10.279 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 12.583 2.620 -9.998 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 13.266 4.647 -9.291 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 11.242 3.931 -8.449 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 13.961 2.176 -10.085 0.00 0.00 0.314 C ATOM 6 C UNL d 1 12.271 3.703 -9.204 0.00 0.00 0.725 C ATOM 7 C UNL d 1 14.637 4.218 -9.254 0.00 0.00 0.313 C ATOM 8 C UNL d 1 13.003 6.064 -9.436 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 11.713 2.252 -11.126 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 11.094 3.383 -11.899 0.00 0.00 0.021 A ATOM 11 S UNL d 1 12.081 4.483 -12.791 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 10.681 5.301 -13.293 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 10.805 6.646 -14.353 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 9.533 4.864 -12.844 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 9.770 3.763 -12.039 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 10.388 2.928 -8.195 0.00 0.00 0.001 N ATOM 17 O UNL d 1 10.696 2.000 -7.428 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 9.257 3.005 -8.703 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL