MODEL 1 REMARK VINA RESULT: -5.1 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 -5.066 -2.985 -0.203 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -5.020 -2.216 2.038 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -3.144 -2.152 0.792 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -2.833 -1.935 3.066 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -5.629 -3.128 1.089 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -3.647 -2.092 2.070 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -3.663 -3.138 -0.114 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -2.120 -1.252 0.300 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -5.875 -1.121 2.523 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -7.188 -1.514 3.143 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -7.230 -2.351 4.652 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -8.927 -2.350 4.582 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -9.842 -3.033 5.863 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -9.486 -1.812 3.528 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -8.485 -1.334 2.699 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -3.298 -2.097 4.315 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -3.980 -3.089 4.624 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -2.957 -1.252 5.159 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -5.0 2.468 3.692 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 -2.324 -2.137 1.548 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -4.682 -1.905 1.479 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -3.511 -2.037 -0.442 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -5.666 -1.241 -0.643 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -3.463 -1.618 2.212 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -4.718 -1.689 0.118 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -2.299 -1.646 0.223 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -3.397 -2.799 -1.668 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -5.596 -2.875 2.102 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -5.822 -2.737 3.582 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -7.314 -2.118 4.189 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -6.733 -2.324 5.771 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -7.732 -1.937 7.112 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -5.516 -2.784 5.911 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -4.991 -3.018 4.652 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -6.754 -0.700 -0.074 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -6.745 0.468 0.351 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -7.786 -1.392 -0.056 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -4.8 2.441 3.455 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 -2.393 -2.150 4.251 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -4.690 -2.043 3.676 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -3.121 -1.839 2.071 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -5.239 -1.144 1.484 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -3.690 -1.793 4.697 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -4.446 -1.641 2.379 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -2.121 -1.478 3.038 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -2.676 -2.415 0.818 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -5.632 -3.140 3.948 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -6.537 -2.973 5.138 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -8.251 -2.948 4.940 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -8.421 -2.767 6.620 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -9.985 -2.692 7.323 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -7.326 -2.691 7.332 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -6.242 -2.806 6.479 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -6.468 -0.750 1.852 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -6.679 0.407 2.253 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -7.392 -1.568 1.706 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -4.8 3.897 5.727 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 -10.287 -2.893 4.327 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -8.019 -2.596 4.949 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -9.263 -4.176 5.965 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -7.306 -3.606 7.043 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -9.222 -1.965 4.439 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -8.108 -3.435 6.040 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -10.483 -3.523 5.577 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -9.313 -5.596 6.244 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -6.907 -2.731 3.997 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -6.726 -1.613 3.006 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -7.065 -1.860 1.332 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -6.647 -0.243 1.029 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -6.761 0.393 -0.561 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -6.245 0.476 2.047 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -6.286 -0.313 3.183 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -6.301 -2.736 7.227 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -5.116 -3.112 7.224 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -6.604 -1.535 7.329 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: -4.6 3.411 5.345 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 -8.739 -1.782 2.374 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -6.410 -2.033 2.730 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -7.842 -2.304 4.448 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -5.633 -1.999 5.035 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -7.447 -1.376 1.958 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -6.528 -2.097 4.103 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -8.866 -1.562 3.765 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -8.255 -3.253 5.462 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -5.595 -3.023 2.009 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -4.755 -2.507 0.873 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -3.119 -2.028 1.138 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -2.981 -1.657 -0.513 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -1.489 -1.091 -1.147 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -4.043 -1.823 -1.259 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -5.065 -2.308 -0.461 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -4.400 -1.581 4.710 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -3.435 -2.364 4.709 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -4.282 -0.399 4.343 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 6 REMARK VINA RESULT: -4.6 2.909 3.628 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 -7.101 -2.365 0.825 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -4.743 -2.226 1.017 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -5.796 -1.153 -0.661 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -3.521 -1.417 -0.924 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -5.927 -3.029 1.258 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -4.582 -1.610 -0.206 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -6.950 -2.000 -0.533 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -5.979 0.157 -1.253 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -4.071 -1.691 2.211 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -4.688 -2.026 3.541 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -6.221 -1.371 3.989 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -6.131 -2.217 5.458 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -7.421 -2.124 6.586 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -5.054 -2.928 5.679 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -4.223 -2.815 4.579 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -2.386 -2.050 -0.588 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -2.219 -3.253 -0.850 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -1.488 -1.364 -0.071 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 7 REMARK VINA RESULT: -4.4 2.955 4.340 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 -6.905 -0.369 1.546 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -5.273 -2.041 1.150 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -5.990 -0.750 -0.551 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -4.875 -2.672 -1.165 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -6.412 -1.635 1.951 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -5.330 -1.909 -0.221 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -7.190 -0.407 0.162 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -5.527 0.162 -1.577 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -3.974 -2.067 1.840 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -4.008 -2.119 3.343 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -5.381 -2.761 4.168 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -4.602 -2.470 5.649 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -5.364 -2.908 7.123 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -3.420 -1.910 5.607 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -3.080 -1.705 4.282 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -4.430 -3.899 -0.850 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -5.220 -4.818 -0.574 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -3.204 -4.090 -0.918 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 8 REMARK VINA RESULT: -4.3 3.669 4.966 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 -5.402 -4.567 -0.321 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -5.859 -2.387 0.487 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -7.048 -3.215 -1.238 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -7.183 -0.932 -0.943 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -4.855 -3.418 0.302 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -6.704 -2.072 -0.555 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -6.028 -4.183 -1.530 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -8.401 -3.504 -1.668 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -6.262 -2.120 1.877 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -5.178 -2.178 2.918 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -3.563 -1.707 2.532 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -3.105 -2.042 4.132 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -1.487 -1.771 4.638 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -4.026 -2.504 4.939 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -5.217 -2.586 4.240 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -6.678 0.196 -0.419 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -6.848 0.481 0.779 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -5.977 0.901 -1.164 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 9 REMARK VINA RESULT: -4.2 3.310 4.265 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 -2.233 -3.958 -0.698 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -3.382 -1.955 -0.166 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -4.544 -3.788 -0.772 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -5.710 -1.800 -0.854 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -2.165 -2.542 -0.692 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -4.602 -2.425 -0.604 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -3.389 -4.361 -1.405 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -5.589 -4.687 -0.325 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -3.268 -1.294 1.142 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -4.087 -1.869 2.264 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -3.415 -2.043 3.844 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -4.896 -2.674 4.384 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -5.095 -3.112 6.031 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -5.852 -2.804 3.501 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -5.387 -2.345 2.281 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -5.702 -0.459 -0.902 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -4.934 0.153 -1.663 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -6.543 0.136 -0.207 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL