MODEL 1 REMARK VINA RESULT: -4.8 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 -1.385 -2.063 8.921 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -0.569 -0.432 10.434 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 0.118 -0.414 8.288 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 1.401 0.821 9.752 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -1.064 -1.786 10.273 0.00 0.00 0.314 C ATOM 6 C UNL d 1 0.380 0.049 9.556 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -0.256 -1.790 8.114 0.00 0.00 0.313 C ATOM 8 C UNL d 1 0.184 0.425 7.109 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -1.451 0.498 11.156 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -2.282 1.430 10.317 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -3.954 1.105 10.038 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -4.057 2.531 9.122 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -5.558 3.011 8.442 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -2.960 3.229 8.968 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -1.939 2.593 9.651 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 1.779 1.090 11.012 0.00 0.00 0.001 N ATOM 17 O UNL d 1 2.494 0.300 11.651 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 1.442 2.190 11.481 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -4.8 2.486 3.049 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 0.546 -0.881 11.037 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -0.210 1.346 11.324 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 1.917 0.957 10.690 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 1.489 3.079 11.485 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -0.348 -0.037 11.740 0.00 0.00 0.314 C ATOM 6 C UNL d 1 1.050 1.893 11.204 0.00 0.00 0.725 C ATOM 7 C UNL d 1 1.863 -0.389 11.190 0.00 0.00 0.313 C ATOM 8 C UNL d 1 2.879 1.256 9.649 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -1.338 1.909 10.567 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -2.297 0.926 9.952 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -3.838 0.635 10.673 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -4.190 -0.465 9.428 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -5.713 -1.253 9.381 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -3.263 -0.673 8.528 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -2.173 0.124 8.832 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 0.704 3.913 12.184 0.00 0.00 0.001 N ATOM 17 O UNL d 1 0.569 3.790 13.414 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 0.178 4.850 11.561 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -4.8 3.353 4.360 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 -4.520 -1.321 10.520 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -2.287 -1.173 9.742 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -3.740 0.493 9.305 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -1.823 0.485 8.024 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -3.387 -2.053 10.087 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -2.530 -0.062 8.962 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -4.864 -0.373 9.529 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -3.938 1.918 9.472 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -1.125 -1.207 10.643 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -0.616 0.119 11.140 0.00 0.00 0.021 A ATOM 11 S UNL d 1 1.012 0.604 10.837 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 0.707 2.063 11.650 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 1.939 3.252 11.774 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -0.485 2.230 12.161 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -1.245 1.110 11.872 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -0.759 -0.176 7.544 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -0.875 -1.313 7.055 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 0.329 0.425 7.544 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -4.7 3.864 5.519 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 -3.087 -1.449 9.025 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -2.926 0.881 8.623 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -4.500 0.092 10.029 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -4.822 2.251 9.288 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -2.725 -0.452 8.086 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -4.102 1.174 9.280 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -4.416 -1.221 9.451 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -4.989 0.205 11.388 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -1.706 1.655 8.902 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -0.679 1.003 9.787 0.00 0.00 0.021 A ATOM 11 S UNL d 1 0.871 0.573 9.162 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 1.306 -0.007 10.698 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 2.879 -0.640 10.965 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 0.403 0.055 11.643 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -0.740 0.632 11.118 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -4.554 3.217 8.395 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -5.021 3.177 7.244 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -3.880 4.183 8.792 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: -4.6 1.801 3.490 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 2.053 1.250 11.420 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 0.150 0.355 10.327 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 2.093 -0.786 10.311 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 0.530 -1.462 8.755 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 0.850 1.558 10.737 0.00 0.00 0.314 C ATOM 6 C UNL d 1 0.856 -0.664 9.723 0.00 0.00 0.725 C ATOM 7 C UNL d 1 2.841 0.404 10.607 0.00 0.00 0.313 C ATOM 8 C UNL d 1 2.679 -2.062 10.665 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -1.112 0.071 11.027 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -2.377 0.516 10.347 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -2.421 1.991 9.451 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -4.048 1.689 9.072 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -4.916 2.781 8.072 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -4.592 0.608 9.569 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -3.632 -0.065 10.306 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -0.577 -1.201 8.044 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -0.606 -0.277 7.213 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -1.544 -1.966 8.202 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 6 REMARK VINA RESULT: -4.5 3.787 4.518 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 -1.683 0.615 12.219 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 0.316 0.302 10.987 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -1.535 1.053 9.947 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 0.125 0.251 8.563 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -0.484 -0.132 12.117 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -0.291 0.498 9.765 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -2.379 0.541 10.991 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -2.038 2.150 9.145 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 1.571 0.997 11.313 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 1.470 2.468 11.612 0.00 0.00 0.021 A ATOM 11 S UNL d 1 2.879 3.464 11.605 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 1.908 4.806 11.981 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 2.612 6.364 12.128 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 0.627 4.595 12.146 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 0.376 3.250 11.938 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 1.234 -0.486 8.399 0.00 0.00 0.001 N ATOM 17 O UNL d 1 1.216 -1.720 8.549 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 2.258 0.109 8.023 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 7 REMARK VINA RESULT: -4.5 2.390 2.741 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 2.042 -2.002 9.527 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 1.190 -0.385 11.036 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 1.381 0.114 8.847 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 1.105 1.918 10.257 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 2.070 -1.525 10.861 0.00 0.00 0.314 C ATOM 6 C UNL d 1 1.214 0.635 10.108 0.00 0.00 0.725 C ATOM 7 C UNL d 1 2.342 -0.935 8.650 0.00 0.00 0.313 C ATOM 8 C UNL d 1 0.618 0.560 7.699 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -0.010 -0.614 11.856 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -1.297 -0.858 11.117 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -2.438 0.418 10.895 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -3.439 -0.654 10.039 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -4.920 -0.100 9.370 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -3.032 -1.891 9.917 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -1.802 -2.010 10.540 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 1.164 2.435 11.494 0.00 0.00 0.001 N ATOM 17 O UNL d 1 2.252 2.606 12.069 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 0.092 2.799 12.006 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 8 REMARK VINA RESULT: -4.5 2.640 3.693 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 -1.297 1.912 11.302 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -0.408 0.618 9.526 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -0.202 -0.103 11.651 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 1.182 -1.125 10.117 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -0.737 1.949 10.000 0.00 0.00 0.314 C ATOM 6 C UNL d 1 0.257 -0.252 10.364 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -0.414 1.223 12.164 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -0.504 -1.222 12.520 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -1.234 0.101 8.425 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -2.687 -0.145 8.728 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -3.205 -1.659 9.375 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -4.799 -1.076 9.409 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -6.063 -2.062 10.021 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -5.008 0.134 8.957 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -3.794 0.668 8.562 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 1.779 -1.116 8.916 0.00 0.00 0.001 N ATOM 17 O UNL d 1 2.601 -0.234 8.612 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 1.527 -2.063 8.151 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 9 REMARK VINA RESULT: -4.5 2.947 4.223 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 -4.324 -0.811 10.503 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -2.106 -0.947 9.678 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -3.371 0.856 9.202 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -1.497 0.581 7.887 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -3.291 -1.683 10.079 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -2.240 0.153 8.859 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -4.580 0.132 9.481 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -3.403 2.300 9.315 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -0.935 -1.080 10.558 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -0.222 0.191 10.929 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -0.961 1.337 11.987 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 0.423 2.314 11.863 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 0.518 3.785 12.741 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 1.388 1.895 11.085 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 1.016 0.677 10.544 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -0.526 -0.215 7.414 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -0.783 -1.345 6.963 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 0.624 0.253 7.381 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL