MODEL 1 REMARK VINA RESULT: 1.6 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 21.385 1.685 -13.317 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 20.183 2.119 -15.309 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 20.833 5.624 -11.952 0.00 0.00 0.103 C ATOM 4 C UNL d 1 20.429 3.863 -13.650 0.00 0.00 0.042 C ATOM 5 C UNL d 1 20.190 5.168 -13.112 0.00 0.00 0.057 C ATOM 6 C UNL d 1 21.794 4.770 -11.395 0.00 0.00 0.103 C ATOM 7 C UNL d 1 21.214 2.958 -12.940 0.00 0.00 0.075 C ATOM 8 C UNL d 1 21.907 3.440 -11.849 0.00 0.00 0.072 C ATOM 9 C UNL d 1 20.020 3.396 -14.913 0.00 0.00 0.142 C ATOM 10 C UNL d 1 20.821 1.309 -14.472 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 20.592 6.881 -11.420 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 21.222 7.973 -12.117 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 21.205 9.327 -11.381 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 21.140 9.445 -9.843 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 22.148 8.762 -9.002 0.00 0.00 0.092 N ATOM 16 C UNL d 1 22.110 9.185 -7.585 0.00 0.00 0.298 C ATOM 17 C UNL d 1 22.463 10.666 -7.382 0.00 0.00 0.198 C ATOM 18 O UNL d 1 23.768 10.972 -7.889 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 23.913 10.578 -9.261 0.00 0.00 0.198 C ATOM 20 C UNL d 1 23.532 9.098 -9.471 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 22.708 5.046 -10.412 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 23.617 6.107 -10.648 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 19.583 4.332 -15.870 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 18.590 4.487 -15.846 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 20.256 4.728 -17.035 0.00 0.00 0.035 A ATOM 26 C UNL d 1 19.831 5.827 -17.801 0.00 0.00 0.056 A ATOM 27 C UNL d 1 20.503 6.190 -18.970 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 19.960 7.553 -19.869 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 21.592 5.443 -19.394 0.00 0.00 0.138 A ATOM 30 F UNL d 1 22.262 5.778 -20.507 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 22.006 4.327 -18.674 0.00 0.00 0.046 A ATOM 32 C UNL d 1 21.335 3.965 -17.504 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: 2.0 1.702 2.077 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 21.801 2.538 -12.188 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 20.628 2.687 -14.238 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 21.250 6.633 -11.407 0.00 0.00 0.103 C ATOM 4 C UNL d 1 20.861 4.649 -12.842 0.00 0.00 0.042 C ATOM 5 C UNL d 1 20.621 6.018 -12.499 0.00 0.00 0.057 C ATOM 6 C UNL d 1 22.199 5.865 -10.720 0.00 0.00 0.103 C ATOM 7 C UNL d 1 21.631 3.853 -11.998 0.00 0.00 0.075 C ATOM 8 C UNL d 1 22.311 4.483 -10.978 0.00 0.00 0.072 C ATOM 9 C UNL d 1 20.467 4.008 -14.031 0.00 0.00 0.142 C ATOM 10 C UNL d 1 21.251 2.003 -13.285 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 21.008 7.954 -11.064 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 22.120 8.851 -11.254 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 22.610 9.577 -9.986 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 23.734 10.635 -10.007 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 24.799 10.609 -8.978 0.00 0.00 0.092 N ATOM 16 C UNL d 1 24.821 11.820 -8.131 0.00 0.00 0.298 C ATOM 17 C UNL d 1 25.150 13.103 -8.910 0.00 0.00 0.198 C ATOM 18 O UNL d 1 26.421 13.010 -9.566 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 26.507 11.848 -10.402 0.00 0.00 0.198 C ATOM 20 C UNL d 1 26.150 10.563 -9.628 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 23.100 6.275 -9.774 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 24.418 5.761 -9.865 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 20.047 4.798 -15.118 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 19.320 5.449 -14.876 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 20.219 4.521 -16.482 0.00 0.00 0.035 A ATOM 26 C UNL d 1 20.482 5.534 -17.419 0.00 0.00 0.056 A ATOM 27 C UNL d 1 20.627 5.237 -18.776 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 20.966 6.507 -19.888 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 20.487 3.928 -19.210 0.00 0.00 0.138 A ATOM 30 F UNL d 1 20.633 3.615 -20.505 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 20.186 2.914 -18.306 0.00 0.00 0.046 A ATOM 32 C UNL d 1 20.043 3.210 -16.949 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: 4.1 4.476 8.581 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 21.904 2.965 -11.689 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 22.145 5.103 -10.704 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 20.435 4.615 -15.267 0.00 0.00 0.103 C ATOM 4 C UNL d 1 21.352 4.912 -12.982 0.00 0.00 0.042 C ATOM 5 C UNL d 1 20.930 5.438 -14.245 0.00 0.00 0.057 C ATOM 6 C UNL d 1 20.287 3.256 -14.957 0.00 0.00 0.103 C ATOM 7 C UNL d 1 21.409 3.532 -12.795 0.00 0.00 0.075 C ATOM 8 C UNL d 1 20.843 2.737 -13.770 0.00 0.00 0.072 C ATOM 9 C UNL d 1 21.644 5.657 -11.826 0.00 0.00 0.142 C ATOM 10 C UNL d 1 22.293 3.783 -10.703 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 20.040 5.120 -16.496 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 19.631 4.132 -17.462 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 20.670 3.805 -18.554 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 21.713 4.828 -19.053 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 21.498 5.547 -20.329 0.00 0.00 0.092 N ATOM 16 C UNL d 1 22.192 6.851 -20.388 0.00 0.00 0.298 C ATOM 17 C UNL d 1 21.679 7.862 -19.352 0.00 0.00 0.198 C ATOM 18 O UNL d 1 20.276 8.111 -19.508 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 19.512 6.898 -19.484 0.00 0.00 0.198 C ATOM 20 C UNL d 1 20.044 5.871 -20.505 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 19.638 2.287 -15.674 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 18.226 2.235 -15.570 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 21.238 7.004 -11.770 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 20.872 7.343 -12.643 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 21.636 7.970 -10.834 0.00 0.00 0.035 A ATOM 26 C UNL d 1 20.759 8.454 -9.848 0.00 0.00 0.056 A ATOM 27 C UNL d 1 21.171 9.433 -8.941 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 20.071 9.986 -7.737 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 22.454 9.951 -9.026 0.00 0.00 0.138 A ATOM 30 F UNL d 1 22.877 10.883 -8.159 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 23.326 9.516 -10.019 0.00 0.00 0.046 A ATOM 32 C UNL d 1 22.915 8.536 -10.925 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: 4.3 4.562 9.280 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 26.269 12.567 -7.429 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 28.258 12.067 -8.608 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 24.104 9.651 -9.550 0.00 0.00 0.103 C ATOM 4 C UNL d 1 26.243 10.808 -9.064 0.00 0.00 0.042 C ATOM 5 C UNL d 1 25.493 9.768 -9.702 0.00 0.00 0.057 C ATOM 6 C UNL d 1 23.470 10.660 -8.812 0.00 0.00 0.103 C ATOM 7 C UNL d 1 25.612 11.652 -8.153 0.00 0.00 0.075 C ATOM 8 C UNL d 1 24.237 11.584 -8.073 0.00 0.00 0.072 C ATOM 9 C UNL d 1 27.582 11.150 -9.327 0.00 0.00 0.142 C ATOM 10 C UNL d 1 27.580 12.704 -7.660 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 23.378 8.637 -10.154 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 22.413 9.072 -11.131 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 20.987 8.516 -10.947 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 20.583 7.087 -11.369 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 21.257 6.432 -12.513 0.00 0.00 0.092 N ATOM 16 C UNL d 1 20.533 5.243 -13.013 0.00 0.00 0.298 C ATOM 17 C UNL d 1 20.449 4.104 -11.986 0.00 0.00 0.198 C ATOM 18 O UNL d 1 21.750 3.673 -11.567 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 22.543 4.765 -11.080 0.00 0.00 0.198 C ATOM 20 C UNL d 1 22.606 5.921 -12.100 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 22.129 10.909 -8.692 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 21.383 10.055 -7.841 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 28.191 10.648 -10.493 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 28.941 10.006 -10.302 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 28.152 11.210 -11.777 0.00 0.00 0.035 A ATOM 26 C UNL d 1 28.254 10.421 -12.936 0.00 0.00 0.056 A ATOM 27 C UNL d 1 28.236 11.005 -14.204 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 28.346 10.002 -15.599 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 28.138 12.383 -14.324 0.00 0.00 0.138 A ATOM 30 F UNL d 1 28.106 12.967 -15.531 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 28.076 13.187 -13.190 0.00 0.00 0.046 A ATOM 32 C UNL d 1 28.093 12.603 -11.921 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: 4.4 4.420 8.599 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 21.940 3.102 -11.678 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 22.197 5.275 -10.776 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 20.388 4.621 -15.279 0.00 0.00 0.103 C ATOM 4 C UNL d 1 21.354 5.001 -13.027 0.00 0.00 0.042 C ATOM 5 C UNL d 1 20.904 5.481 -14.298 0.00 0.00 0.057 C ATOM 6 C UNL d 1 20.250 3.275 -14.917 0.00 0.00 0.103 C ATOM 7 C UNL d 1 21.419 3.629 -12.792 0.00 0.00 0.075 C ATOM 8 C UNL d 1 20.834 2.799 -13.725 0.00 0.00 0.072 C ATOM 9 C UNL d 1 21.671 5.788 -11.905 0.00 0.00 0.142 C ATOM 10 C UNL d 1 22.348 3.956 -10.731 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 19.964 5.082 -16.515 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 19.717 4.059 -17.499 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 20.897 3.747 -18.441 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 21.827 4.840 -19.011 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 21.529 5.459 -20.322 0.00 0.00 0.092 N ATOM 16 C UNL d 1 22.176 6.777 -20.505 0.00 0.00 0.298 C ATOM 17 C UNL d 1 21.676 7.843 -19.518 0.00 0.00 0.198 C ATOM 18 O UNL d 1 20.259 8.037 -19.624 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 19.539 6.805 -19.479 0.00 0.00 0.198 C ATOM 20 C UNL d 1 20.059 5.725 -20.451 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 19.588 2.279 -15.585 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 18.172 2.344 -15.614 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 21.263 7.135 -11.888 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 20.958 7.468 -12.786 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 21.595 8.108 -10.934 0.00 0.00 0.035 A ATOM 26 C UNL d 1 22.899 8.619 -10.818 0.00 0.00 0.056 A ATOM 27 C UNL d 1 23.213 9.571 -9.845 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 24.819 10.184 -9.749 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 22.231 10.003 -8.966 0.00 0.00 0.138 A ATOM 30 F UNL d 1 22.504 10.925 -8.032 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 20.943 9.480 -9.036 0.00 0.00 0.046 A ATOM 32 C UNL d 1 20.629 8.530 -10.010 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: 4.4 2.987 4.664 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 20.220 2.081 -19.339 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 20.457 4.145 -20.471 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 19.717 4.003 -15.632 0.00 0.00 0.103 C ATOM 4 C UNL d 1 20.033 4.123 -18.089 0.00 0.00 0.042 C ATOM 5 C UNL d 1 19.773 4.741 -16.824 0.00 0.00 0.057 C ATOM 6 C UNL d 1 20.021 2.638 -15.729 0.00 0.00 0.103 C ATOM 7 C UNL d 1 20.099 2.735 -18.177 0.00 0.00 0.075 C ATOM 8 C UNL d 1 20.127 2.025 -16.994 0.00 0.00 0.072 C ATOM 9 C UNL d 1 20.333 4.787 -19.292 0.00 0.00 0.142 C ATOM 10 C UNL d 1 20.350 2.822 -20.446 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 19.450 4.596 -14.408 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 20.611 4.977 -13.646 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 20.385 5.134 -12.129 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 21.158 6.156 -11.267 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 21.696 7.391 -11.882 0.00 0.00 0.092 N ATOM 16 C UNL d 1 23.153 7.553 -11.686 0.00 0.00 0.298 C ATOM 17 C UNL d 1 23.555 7.718 -10.213 0.00 0.00 0.198 C ATOM 18 O UNL d 1 22.909 8.849 -9.614 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 21.485 8.795 -9.769 0.00 0.00 0.198 C ATOM 20 C UNL d 1 21.081 8.601 -11.246 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 20.250 1.745 -14.717 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 21.579 1.634 -14.235 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 20.692 6.147 -19.243 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 21.586 6.305 -18.809 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 19.835 7.253 -19.343 0.00 0.00 0.035 A ATOM 26 C UNL d 1 19.811 8.265 -18.369 0.00 0.00 0.056 A ATOM 27 C UNL d 1 18.933 9.345 -18.478 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 18.947 10.573 -17.271 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 18.056 9.411 -19.550 0.00 0.00 0.138 A ATOM 30 F UNL d 1 17.211 10.443 -19.684 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 18.034 8.399 -20.506 0.00 0.00 0.046 A ATOM 32 C UNL d 1 18.913 7.320 -20.397 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: 4.5 2.500 3.658 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 22.271 4.317 -10.512 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 21.381 3.856 -12.655 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 21.401 8.415 -10.871 0.00 0.00 0.103 C ATOM 4 C UNL d 1 21.317 6.114 -11.788 0.00 0.00 0.042 C ATOM 5 C UNL d 1 20.960 7.499 -11.836 0.00 0.00 0.057 C ATOM 6 C UNL d 1 22.288 7.924 -9.903 0.00 0.00 0.103 C ATOM 7 C UNL d 1 22.007 5.618 -10.684 0.00 0.00 0.075 C ATOM 8 C UNL d 1 22.507 6.536 -9.785 0.00 0.00 0.072 C ATOM 9 C UNL d 1 21.122 5.168 -12.812 0.00 0.00 0.142 C ATOM 10 C UNL d 1 21.904 3.483 -11.492 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 21.045 9.755 -10.906 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 22.119 10.667 -11.204 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 23.134 10.889 -10.065 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 24.431 11.707 -10.245 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 25.368 11.875 -9.111 0.00 0.00 0.092 N ATOM 16 C UNL d 1 26.153 13.126 -9.183 0.00 0.00 0.298 C ATOM 17 C UNL d 1 27.093 13.188 -10.397 0.00 0.00 0.198 C ATOM 18 O UNL d 1 28.020 12.094 -10.401 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 27.353 10.828 -10.314 0.00 0.00 0.198 C ATOM 20 C UNL d 1 26.388 10.775 -9.111 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 23.029 8.630 -8.994 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 22.340 9.201 -7.895 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 20.812 5.628 -14.106 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 20.461 6.570 -14.117 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 20.564 4.848 -15.245 0.00 0.00 0.035 A ATOM 26 C UNL d 1 21.065 5.199 -16.510 0.00 0.00 0.056 A ATOM 27 C UNL d 1 20.785 4.419 -17.634 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 21.433 4.875 -19.162 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 19.984 3.294 -17.506 0.00 0.00 0.138 A ATOM 30 F UNL d 1 19.711 2.522 -18.568 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 19.444 2.950 -16.271 0.00 0.00 0.046 A ATOM 32 C UNL d 1 19.725 3.729 -15.147 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL