MODEL 1 REMARK VINA RESULT: -5.9 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 -5.181 -2.630 4.621 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -4.872 -1.637 2.492 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -3.365 -3.122 3.265 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -2.662 -1.824 1.494 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -5.416 -1.480 3.827 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -3.596 -2.136 2.336 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -3.796 -2.916 4.620 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -2.719 -4.378 2.943 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -5.855 -1.761 1.404 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -6.126 -3.149 0.893 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -5.903 -3.530 -0.775 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -6.370 -5.130 -0.451 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -6.381 -6.295 -1.711 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -6.712 -5.421 0.778 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -6.575 -4.281 1.551 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -2.807 -0.723 0.741 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -2.762 0.412 1.245 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -2.917 -0.887 -0.486 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -5.8 3.088 4.552 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 -3.193 -3.478 -0.718 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -4.513 -1.938 0.508 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -5.399 -3.905 -0.145 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -6.918 -2.296 0.504 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -3.420 -2.109 -0.431 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -5.684 -2.641 0.317 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -4.399 -4.062 -1.165 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -6.047 -5.097 0.360 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -4.143 -1.463 1.850 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -4.315 -2.437 2.983 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -3.452 -3.932 2.995 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -4.172 -4.313 4.484 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -3.771 -5.778 5.284 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -5.025 -3.453 4.978 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -5.111 -2.376 4.114 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -7.204 -1.007 0.741 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -7.212 -0.551 1.897 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -7.388 -0.277 -0.248 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -5.7 3.638 4.899 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 -1.194 -1.765 0.108 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -3.520 -1.744 -0.346 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -2.125 -2.897 -1.689 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -4.222 -2.482 -2.554 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -2.395 -1.021 0.215 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -3.384 -2.356 -1.574 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -0.996 -2.129 -1.244 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -1.877 -4.220 -2.225 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -4.524 -2.225 0.616 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -4.033 -2.546 2.001 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -3.103 -3.970 2.295 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -2.993 -3.536 3.933 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -2.102 -4.515 5.025 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -3.607 -2.442 4.308 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -4.208 -1.875 3.199 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -5.360 -1.772 -2.530 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -5.382 -0.579 -2.877 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -6.399 -2.379 -2.216 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -5.7 2.718 3.350 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 -4.476 -5.997 4.542 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -3.733 -3.761 4.292 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -3.455 -5.230 2.607 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -2.194 -3.304 2.466 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -3.980 -4.853 5.215 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -3.066 -4.011 3.112 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -3.582 -6.345 3.503 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -3.762 -5.445 1.208 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -4.635 -2.604 4.404 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -5.648 -2.429 3.306 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -5.614 -1.031 2.294 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -6.950 -1.640 1.441 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -7.585 -0.773 0.104 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -7.455 -2.778 1.846 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -6.709 -3.229 2.921 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -1.657 -2.230 3.064 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -0.874 -2.351 4.022 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -1.921 -1.119 2.575 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: -5.7 2.520 4.450 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 -4.956 0.769 2.241 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -4.628 -1.496 2.854 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -6.535 -0.877 1.824 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -6.591 -2.933 2.868 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -4.335 -0.110 3.162 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -5.925 -1.863 2.563 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -6.342 0.495 2.204 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -7.354 -1.151 0.662 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -3.501 -2.301 2.359 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -3.263 -2.291 0.874 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -3.751 -3.628 -0.103 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -3.170 -2.812 -1.474 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -3.326 -3.523 -3.028 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -2.614 -1.642 -1.289 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -2.664 -1.344 0.062 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -6.074 -3.785 3.766 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -5.577 -4.868 3.412 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -6.050 -3.413 4.951 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 6 REMARK VINA RESULT: -5.6 2.522 2.731 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 -4.027 -3.217 5.105 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -4.154 -2.354 2.902 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -2.143 -2.702 3.855 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -2.138 -1.345 1.991 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -4.795 -2.443 4.200 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -2.807 -2.069 2.831 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -2.718 -2.687 5.171 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -0.890 -3.406 3.671 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -4.820 -3.069 1.802 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -5.748 -2.263 0.935 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -6.664 -0.962 1.602 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -7.321 -0.662 0.065 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -8.417 0.638 -0.164 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -6.954 -1.454 -0.910 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -6.053 -2.377 -0.410 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -2.807 -0.559 1.134 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -3.428 0.443 1.530 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -2.720 -0.835 -0.074 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 7 REMARK VINA RESULT: -5.6 2.972 3.956 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 -5.153 -6.069 3.477 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -4.011 -4.127 4.209 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -3.589 -4.971 2.163 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -2.028 -3.473 2.961 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -4.647 -5.370 4.601 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -3.134 -4.123 3.145 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -4.109 -6.256 2.542 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -3.587 -4.628 0.756 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -4.708 -2.892 4.601 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -5.230 -2.028 3.486 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -6.496 -2.591 2.458 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -6.444 -1.115 1.620 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -7.535 -0.820 0.328 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -5.554 -0.236 2.002 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -4.852 -0.762 3.073 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -1.478 -2.822 3.997 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -1.627 -1.597 4.140 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -0.876 -3.508 4.841 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 8 REMARK VINA RESULT: -5.6 3.749 5.051 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 -3.932 -1.440 0.473 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -5.406 -3.289 0.319 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -3.543 -3.231 -0.948 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -5.145 -4.753 -1.606 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -5.277 -1.869 0.588 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -4.770 -3.828 -0.779 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -3.438 -1.806 -0.800 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -2.336 -3.972 -1.252 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -5.743 -4.138 1.472 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -4.947 -3.918 2.729 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -3.253 -4.246 2.764 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -3.210 -3.742 4.385 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -1.723 -3.726 5.241 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -4.340 -3.375 4.932 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -5.340 -3.479 3.981 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -6.419 -5.175 -1.573 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -7.331 -4.509 -2.091 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -6.633 -6.290 -1.067 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 9 REMARK VINA RESULT: -5.6 3.173 3.676 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 -4.301 -0.285 3.012 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -5.825 -1.523 1.685 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -3.624 -1.570 1.204 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -5.023 -2.316 -0.470 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -5.627 -0.351 2.517 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -4.885 -1.837 0.726 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -3.399 -0.348 1.926 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -2.504 -2.472 1.032 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -6.697 -2.569 2.239 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -6.018 -3.780 2.817 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -4.921 -3.625 4.140 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -4.697 -5.308 4.126 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -3.669 -6.049 5.283 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -5.334 -5.993 3.211 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -6.091 -5.114 2.456 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -6.250 -2.368 -1.011 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -6.801 -1.347 -1.454 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -6.776 -3.489 -1.111 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL