MODEL 1 REMARK VINA RESULT: -7.6 0.000 0.000 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 -0.414 -4.503 -1.772 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 0.932 -4.866 0.140 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -2.368 -1.250 0.040 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -0.644 -3.031 0.112 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -1.272 -1.866 0.660 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -2.879 -1.885 -1.100 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -1.033 -3.496 -1.143 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -2.161 -2.937 -1.704 0.00 0.00 0.072 C ATOM 9 C UNL d 1 0.299 -3.850 0.758 0.00 0.00 0.142 C ATOM 10 C UNL d 1 0.576 -5.119 -1.115 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -2.968 -0.114 0.560 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -3.057 -0.071 1.997 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -4.487 -0.086 2.573 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -5.007 -1.206 3.499 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -5.984 -2.196 2.992 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -6.401 -3.181 4.014 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -5.252 -4.075 4.503 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -4.652 -4.801 3.422 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -4.230 -3.931 2.363 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -5.376 -3.012 1.891 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 -4.050 -1.629 -1.762 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -5.071 -2.609 -1.682 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 0.464 -3.722 2.151 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 1.375 -3.388 2.411 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -0.290 -4.349 3.153 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -0.585 -5.722 3.112 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -1.357 -6.320 4.110 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -1.680 -8.010 4.031 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -1.859 -5.546 5.145 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -2.593 -6.099 6.122 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -1.615 -4.177 5.185 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -0.842 -3.579 4.188 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: -7.6 1.768 2.172 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 -0.575 -5.420 -2.640 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 1.190 -5.290 -1.070 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -2.466 -2.034 -1.016 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -0.565 -3.625 -1.045 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -1.194 -2.428 -0.576 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -3.133 -2.921 -1.872 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -1.158 -4.360 -2.069 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -2.442 -4.013 -2.435 0.00 0.00 0.072 C ATOM 9 C UNL d 1 0.589 -4.224 -0.507 0.00 0.00 0.142 C ATOM 10 C UNL d 1 0.602 -5.814 -2.140 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -3.071 -0.867 -0.576 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -2.415 -0.216 0.529 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -3.056 -0.451 1.912 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -4.177 -1.485 2.152 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -5.279 -1.182 3.092 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -5.864 -2.389 3.715 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -6.543 -3.328 2.706 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -7.589 -2.661 1.987 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -7.124 -1.458 1.359 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -6.417 -0.528 2.367 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 -4.442 -2.893 -2.271 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -5.410 -3.392 -1.364 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 1.037 -3.809 0.761 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 1.987 -3.479 0.756 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 0.498 -4.161 2.007 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -0.365 -3.304 2.711 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -0.872 -3.666 3.961 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -1.940 -2.595 4.783 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -0.504 -4.878 4.526 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -0.987 -5.254 5.719 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 0.381 -5.724 3.865 0.00 0.00 0.046 A ATOM 32 C UNL d 1 0.887 -5.363 2.615 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: -7.3 3.274 5.847 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 -6.767 -5.497 0.339 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -5.900 -5.162 -1.837 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -5.758 -1.584 1.504 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -5.863 -3.348 -0.236 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -5.614 -1.998 0.172 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -6.071 -2.582 2.436 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -6.397 -4.255 0.675 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -6.456 -3.865 1.997 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -5.534 -3.915 -1.481 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -6.540 -5.882 -0.923 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -5.532 -0.275 1.899 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -4.282 -0.046 2.576 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -3.017 -0.417 1.776 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -2.083 -1.579 2.175 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -2.621 -2.747 2.908 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -1.777 -3.159 4.051 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -0.382 -3.649 3.632 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -0.462 -4.760 2.730 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -1.282 -4.466 1.591 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -2.673 -3.947 2.010 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 -6.057 -2.502 3.803 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -5.791 -3.694 4.523 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -4.640 -3.226 -2.323 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -5.094 -2.783 -3.103 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -3.254 -3.416 -2.422 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -2.347 -2.703 -1.620 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -0.970 -2.892 -1.752 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 0.107 -2.012 -0.737 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -0.488 -3.779 -2.703 0.00 0.00 0.138 A ATOM 30 F UNL d 1 0.830 -3.987 -2.842 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -1.366 -4.465 -3.537 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -2.743 -4.277 -3.403 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: -7.3 2.227 2.924 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 -2.103 -3.455 -2.146 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -0.772 -2.412 -0.490 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -5.659 -2.344 -0.196 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -3.184 -2.303 -0.336 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -4.416 -1.871 0.250 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -5.631 -3.333 -1.187 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -3.207 -3.109 -1.472 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -4.424 -3.635 -1.851 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -1.893 -2.073 0.174 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -0.929 -3.051 -1.644 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -6.854 -1.916 0.361 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -6.882 -1.879 1.800 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -6.990 -3.251 2.496 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -5.763 -4.141 2.789 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -5.767 -5.567 2.390 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -5.444 -6.485 3.504 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -4.020 -6.301 4.050 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -3.033 -6.496 3.028 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -3.273 -5.659 1.888 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -4.712 -5.822 1.356 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 -6.663 -4.111 -1.641 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -6.584 -5.505 -1.396 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -1.762 -1.631 1.505 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -1.483 -0.668 1.576 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -1.584 -2.426 2.646 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -0.590 -3.417 2.714 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -0.446 -4.212 3.853 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 0.797 -5.402 3.902 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -1.310 -4.038 4.924 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -1.185 -4.781 6.034 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -2.328 -3.091 4.863 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -2.470 -2.295 3.725 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: -7.1 3.553 6.063 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 -6.926 -3.647 -1.386 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -5.305 -1.942 -1.638 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -4.668 -5.558 1.602 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -4.977 -3.676 0.017 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -4.281 -4.309 1.096 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -5.719 -6.202 0.937 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -6.158 -4.239 -0.464 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -6.484 -5.503 -0.020 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -4.544 -2.552 -0.708 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -6.483 -2.494 -1.904 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -4.004 -6.165 2.656 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -4.646 -6.038 3.939 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -3.928 -5.124 4.953 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -3.618 -3.638 4.669 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -2.292 -3.077 5.013 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -1.999 -1.804 4.320 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -1.908 -1.949 2.793 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -0.897 -2.891 2.412 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -1.082 -4.161 3.053 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -1.202 -4.014 4.584 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 -6.149 -7.494 1.077 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -7.216 -7.731 1.980 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -3.200 -2.147 -0.589 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -3.094 -1.261 -0.127 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -2.110 -2.600 -1.346 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -2.240 -3.630 -2.293 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -1.136 -4.080 -3.020 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -1.342 -5.332 -4.184 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 0.112 -3.520 -2.789 0.00 0.00 0.138 A ATOM 30 F UNL d 1 1.185 -3.926 -3.482 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 0.272 -2.527 -1.827 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -0.833 -2.076 -1.102 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: -7.0 2.179 5.249 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 -5.990 -0.711 1.313 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -5.927 -1.242 3.618 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -5.770 -4.767 0.223 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -5.907 -3.018 1.976 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -5.921 -4.390 1.565 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -5.514 -3.735 -0.690 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -5.884 -2.012 1.013 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -5.653 -2.389 -0.293 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -5.821 -2.546 3.298 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -6.051 -0.386 2.610 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -5.798 -6.093 -0.179 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -4.682 -6.890 0.262 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -3.405 -6.774 -0.594 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -2.249 -5.810 -0.250 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -2.091 -5.303 1.132 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -2.259 -3.838 1.239 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -1.188 -3.044 0.475 0.00 0.00 0.198 C ATOM 18 O UNL d 1 0.132 -3.364 0.933 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 0.387 -4.774 0.887 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -0.703 -5.574 1.631 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 -5.119 -3.836 -1.997 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -3.908 -3.196 -2.363 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -5.435 -3.444 4.312 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -6.091 -3.487 5.072 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -4.144 -3.933 4.563 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -3.869 -5.309 4.614 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -2.581 -5.774 4.888 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -2.282 -7.469 4.925 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -1.563 -4.865 5.135 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -0.315 -5.285 5.389 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -1.821 -3.498 5.130 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -3.108 -3.034 4.854 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: -7.0 3.128 6.249 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 -5.903 -1.243 3.478 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -4.882 0.187 1.893 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -2.220 -3.012 4.472 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -3.521 -1.337 3.188 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -2.278 -1.903 3.616 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -3.445 -3.598 4.818 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -4.714 -1.801 3.737 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -4.655 -2.941 4.511 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -3.694 -0.385 2.167 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -5.928 -0.238 2.594 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -1.018 -3.553 4.900 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -0.271 -4.262 3.892 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -0.708 -5.720 3.647 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -1.647 -6.132 2.493 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -1.955 -5.173 1.407 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -3.381 -4.786 1.358 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -4.321 -5.958 1.037 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -3.994 -6.566 -0.219 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -2.616 -6.962 -0.279 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -1.673 -5.792 0.071 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 -3.668 -4.793 5.448 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -4.548 -5.708 4.816 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -2.628 -0.147 1.278 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -2.384 0.826 1.206 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -2.178 -0.989 0.250 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -3.069 -1.711 -0.561 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -2.598 -2.561 -1.564 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -3.724 -3.415 -2.548 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -1.232 -2.714 -1.748 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -0.754 -3.515 -2.711 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -0.331 -2.040 -0.929 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -0.802 -1.189 0.072 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 8 REMARK VINA RESULT: -7.0 2.862 5.270 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 -4.811 -1.658 -2.326 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -6.721 -2.774 -1.488 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -2.297 -4.862 -1.278 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -4.564 -3.868 -1.418 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -3.690 -4.971 -1.156 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -1.795 -3.590 -1.584 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -4.045 -2.687 -1.944 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -2.672 -2.561 -1.982 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -5.935 -3.801 -1.110 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -6.129 -1.767 -2.119 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -1.449 -5.932 -1.039 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -1.306 -6.303 0.345 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -0.243 -5.514 1.136 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -0.602 -4.377 2.117 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -2.010 -4.157 2.517 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -2.530 -2.832 2.114 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -1.808 -1.661 2.796 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -1.900 -1.745 4.224 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -1.434 -3.010 4.716 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -2.139 -4.188 4.010 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 -0.495 -3.159 -1.550 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -0.217 -1.989 -0.800 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -6.476 -4.753 -0.224 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -7.339 -5.151 -0.551 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -6.191 -4.895 1.142 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -6.136 -3.790 2.008 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -5.828 -3.954 3.360 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -5.788 -2.576 4.392 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -5.550 -5.220 3.852 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -5.263 -5.405 5.149 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -5.558 -6.323 3.004 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -5.868 -6.160 1.653 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 9 REMARK VINA RESULT: -7.0 2.934 5.280 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 -1.994 -0.525 -0.152 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -2.447 -0.744 2.160 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 0.319 -4.036 -0.183 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -1.124 -2.426 1.030 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -0.402 -3.660 0.959 0.00 0.00 0.057 C ATOM 6 C UNL d 1 0.374 -3.099 -1.223 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -1.239 -1.629 -0.107 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -0.461 -1.962 -1.196 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -1.683 -1.853 2.187 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -2.604 -0.153 0.980 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 1.007 -5.237 -0.259 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 0.223 -6.411 0.024 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -0.206 -7.235 -1.206 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -1.148 -6.683 -2.298 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -2.498 -6.195 -1.937 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -3.587 -7.012 -2.516 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -3.625 -6.978 -4.051 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -3.779 -5.640 -4.545 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -2.775 -4.760 -4.022 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -2.717 -4.815 -2.481 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 1.168 -3.113 -2.339 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 0.619 -3.668 -3.522 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -1.289 -2.350 3.444 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -0.395 -2.003 3.744 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -1.767 -3.502 4.086 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -3.135 -3.821 4.118 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -3.591 -4.961 4.783 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -5.274 -5.325 4.783 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -2.685 -5.779 5.441 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -3.096 -6.886 6.077 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -1.331 -5.461 5.458 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -0.875 -4.322 4.791 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL