MODEL 1 REMARK VINA RESULT: -6.9 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 34.965 0.704 -41.181 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 34.611 -0.692 -43.058 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 31.696 3.146 -42.194 0.00 0.00 0.103 C ATOM 4 C UNL d 1 33.110 1.159 -42.637 0.00 0.00 0.042 C ATOM 5 C UNL d 1 31.955 1.962 -42.899 0.00 0.00 0.057 C ATOM 6 C UNL d 1 32.675 3.554 -41.278 0.00 0.00 0.103 C ATOM 7 C UNL d 1 33.938 1.473 -41.561 0.00 0.00 0.075 C ATOM 8 C UNL d 1 33.724 2.680 -40.929 0.00 0.00 0.072 C ATOM 9 C UNL d 1 33.579 0.093 -43.426 0.00 0.00 0.142 C ATOM 10 C UNL d 1 35.230 -0.376 -41.927 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 30.570 3.919 -42.435 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 30.832 5.247 -42.928 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 30.036 6.376 -42.243 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 30.014 7.826 -42.773 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 28.901 8.286 -43.634 0.00 0.00 0.092 N ATOM 16 C UNL d 1 29.304 9.330 -44.600 0.00 0.00 0.298 C ATOM 17 C UNL d 1 29.762 10.635 -43.931 0.00 0.00 0.198 C ATOM 18 O UNL d 1 28.735 11.189 -43.099 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 28.259 10.240 -42.134 0.00 0.00 0.198 C ATOM 20 C UNL d 1 27.826 8.919 -42.803 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 32.782 4.754 -40.627 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 34.074 5.146 -40.193 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 33.072 -0.056 -44.731 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 32.099 -0.308 -44.750 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 33.806 -0.282 -45.904 0.00 0.00 0.035 A ATOM 26 C UNL d 1 34.863 0.558 -46.292 0.00 0.00 0.056 A ATOM 27 C UNL d 1 35.566 0.327 -47.477 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 36.866 1.370 -47.907 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 35.203 -0.733 -48.294 0.00 0.00 0.138 A ATOM 30 F UNL d 1 35.869 -0.984 -49.430 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 34.133 -1.554 -47.950 0.00 0.00 0.046 A ATOM 32 C UNL d 1 33.432 -1.323 -46.765 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: -6.3 0.901 1.227 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 34.919 0.675 -41.082 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 34.655 -0.766 -42.940 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 31.687 3.075 -42.296 0.00 0.00 0.103 C ATOM 4 C UNL d 1 33.129 1.085 -42.629 0.00 0.00 0.042 C ATOM 5 C UNL d 1 31.982 1.876 -42.961 0.00 0.00 0.057 C ATOM 6 C UNL d 1 32.622 3.509 -41.348 0.00 0.00 0.103 C ATOM 7 C UNL d 1 33.906 1.429 -41.525 0.00 0.00 0.075 C ATOM 8 C UNL d 1 33.659 2.649 -40.931 0.00 0.00 0.072 C ATOM 9 C UNL d 1 33.638 0.005 -43.372 0.00 0.00 0.142 C ATOM 10 C UNL d 1 35.222 -0.420 -41.790 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 30.569 3.835 -42.605 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 30.844 5.184 -43.028 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 30.175 6.290 -42.187 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 30.072 7.756 -42.661 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 29.028 8.151 -43.633 0.00 0.00 0.092 N ATOM 16 C UNL d 1 29.442 9.265 -44.514 0.00 0.00 0.298 C ATOM 17 C UNL d 1 29.698 10.577 -43.756 0.00 0.00 0.198 C ATOM 18 O UNL d 1 28.535 11.004 -43.035 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 28.041 9.979 -42.162 0.00 0.00 0.198 C ATOM 20 C UNL d 1 27.810 8.653 -42.916 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 32.695 4.725 -40.721 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 33.980 5.182 -40.335 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 33.189 -0.177 -44.694 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 32.315 -0.670 -44.750 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 33.960 -0.123 -45.864 0.00 0.00 0.035 A ATOM 26 C UNL d 1 33.574 -0.789 -47.040 0.00 0.00 0.056 A ATOM 27 C UNL d 1 34.369 -0.739 -48.186 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 33.851 -1.554 -49.612 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 35.568 -0.043 -48.160 0.00 0.00 0.138 A ATOM 30 F UNL d 1 36.344 0.030 -49.251 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 35.991 0.590 -46.995 0.00 0.00 0.046 A ATOM 32 C UNL d 1 35.195 0.542 -45.849 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: -6.2 4.306 8.751 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 34.063 3.382 -40.697 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 32.353 5.016 -40.757 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 32.060 0.968 -43.497 0.00 0.00 0.103 C ATOM 4 C UNL d 1 32.195 3.059 -42.172 0.00 0.00 0.042 C ATOM 5 C UNL d 1 31.588 2.251 -43.186 0.00 0.00 0.057 C ATOM 6 C UNL d 1 33.103 0.477 -42.701 0.00 0.00 0.103 C ATOM 7 C UNL d 1 33.373 2.631 -41.564 0.00 0.00 0.075 C ATOM 8 C UNL d 1 33.782 1.338 -41.815 0.00 0.00 0.072 C ATOM 9 C UNL d 1 31.672 4.247 -41.629 0.00 0.00 0.142 C ATOM 10 C UNL d 1 33.540 4.568 -40.363 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 31.483 0.190 -44.488 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 32.030 -1.135 -44.624 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 32.796 -1.405 -45.934 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 34.295 -1.080 -46.111 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 34.783 0.304 -45.918 0.00 0.00 0.092 N ATOM 16 C UNL d 1 35.178 0.966 -47.180 0.00 0.00 0.298 C ATOM 17 C UNL d 1 36.371 0.292 -47.874 0.00 0.00 0.198 C ATOM 18 O UNL d 1 37.525 0.258 -47.024 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 37.238 -0.352 -45.758 0.00 0.00 0.198 C ATOM 20 C UNL d 1 36.022 0.306 -45.073 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 33.600 -0.798 -42.644 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 34.732 -1.019 -41.820 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 30.319 4.559 -41.865 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 29.728 3.746 -41.907 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 29.807 5.742 -42.417 0.00 0.00 0.035 A ATOM 26 C UNL d 1 30.602 6.890 -42.580 0.00 0.00 0.056 A ATOM 27 C UNL d 1 30.064 8.064 -43.110 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 31.077 9.443 -43.310 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 28.723 8.108 -43.461 0.00 0.00 0.138 A ATOM 30 F UNL d 1 28.186 9.220 -43.984 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 27.908 6.997 -43.270 0.00 0.00 0.046 A ATOM 32 C UNL d 1 28.446 5.822 -42.741 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: -6.1 3.715 5.748 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 34.553 -1.554 -45.336 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 36.056 -0.334 -43.975 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 31.291 0.788 -44.091 0.00 0.00 0.103 C ATOM 4 C UNL d 1 33.720 0.293 -44.047 0.00 0.00 0.042 C ATOM 5 C UNL d 1 32.601 1.120 -43.715 0.00 0.00 0.057 C ATOM 6 C UNL d 1 31.120 -0.446 -44.732 0.00 0.00 0.103 C ATOM 7 C UNL d 1 33.540 -0.805 -44.885 0.00 0.00 0.075 C ATOM 8 C UNL d 1 32.243 -1.171 -45.181 0.00 0.00 0.072 C ATOM 9 C UNL d 1 35.024 0.410 -43.532 0.00 0.00 0.142 C ATOM 10 C UNL d 1 35.780 -1.256 -44.892 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 30.207 1.596 -43.783 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 30.527 2.806 -43.071 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 29.781 4.070 -43.544 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 30.338 5.496 -43.348 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 29.795 6.366 -42.281 0.00 0.00 0.092 N ATOM 16 C UNL d 1 28.358 6.670 -42.451 0.00 0.00 0.298 C ATOM 17 C UNL d 1 28.052 7.480 -43.720 0.00 0.00 0.198 C ATOM 18 O UNL d 1 28.763 8.725 -43.735 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 30.174 8.537 -43.556 0.00 0.00 0.198 C ATOM 20 C UNL d 1 30.480 7.700 -42.296 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 29.952 -1.105 -45.008 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 29.458 -1.027 -46.335 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 35.231 1.208 -42.391 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 35.583 2.124 -42.608 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 35.385 0.769 -41.068 0.00 0.00 0.035 A ATOM 26 C UNL d 1 34.579 1.257 -40.025 0.00 0.00 0.056 A ATOM 27 C UNL d 1 34.765 0.822 -38.711 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 33.745 1.431 -37.465 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 35.773 -0.086 -38.426 0.00 0.00 0.138 A ATOM 30 F UNL d 1 35.965 -0.528 -37.174 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 36.610 -0.552 -39.436 0.00 0.00 0.046 A ATOM 32 C UNL d 1 36.422 -0.118 -40.749 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: -6.0 4.749 8.630 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 30.132 3.132 -43.371 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 31.520 4.099 -41.717 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 32.535 -0.311 -43.587 0.00 0.00 0.103 C ATOM 4 C UNL d 1 32.026 1.892 -42.570 0.00 0.00 0.042 C ATOM 5 C UNL d 1 32.768 0.669 -42.611 0.00 0.00 0.057 C ATOM 6 C UNL d 1 31.598 0.006 -44.579 0.00 0.00 0.103 C ATOM 7 C UNL d 1 30.945 2.071 -43.431 0.00 0.00 0.075 C ATOM 8 C UNL d 1 30.776 1.143 -44.437 0.00 0.00 0.072 C ATOM 9 C UNL d 1 32.328 3.023 -41.790 0.00 0.00 0.142 C ATOM 10 C UNL d 1 30.433 4.085 -42.481 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 33.243 -1.503 -43.620 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 34.399 -1.553 -42.763 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 35.761 -1.555 -43.487 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 35.905 -1.295 -45.002 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 36.076 0.086 -45.507 0.00 0.00 0.092 N ATOM 16 C UNL d 1 34.883 0.602 -46.211 0.00 0.00 0.298 C ATOM 17 C UNL d 1 34.547 -0.176 -47.492 0.00 0.00 0.198 C ATOM 18 O UNL d 1 35.638 -0.158 -48.421 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 36.856 -0.626 -47.824 0.00 0.00 0.198 C ATOM 20 C UNL d 1 37.179 0.136 -46.522 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 31.339 -0.659 -45.747 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 30.219 -1.528 -45.768 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 33.602 3.115 -41.198 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 34.241 3.686 -41.724 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 34.163 2.240 -40.257 0.00 0.00 0.035 A ATOM 26 C UNL d 1 35.078 1.240 -40.626 0.00 0.00 0.056 A ATOM 27 C UNL d 1 35.607 0.365 -39.675 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 36.739 -0.836 -40.166 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 35.207 0.468 -38.351 0.00 0.00 0.138 A ATOM 30 F UNL d 1 35.709 -0.353 -37.416 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 34.271 1.424 -37.969 0.00 0.00 0.046 A ATOM 32 C UNL d 1 33.744 2.300 -38.920 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: -5.9 4.670 8.647 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 34.572 2.914 -40.317 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 32.618 4.075 -40.976 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 33.816 -0.201 -43.039 0.00 0.00 0.103 C ATOM 4 C UNL d 1 33.203 1.995 -42.064 0.00 0.00 0.042 C ATOM 5 C UNL d 1 33.028 0.959 -43.036 0.00 0.00 0.057 C ATOM 6 C UNL d 1 34.728 -0.338 -41.984 0.00 0.00 0.103 C ATOM 7 C UNL d 1 34.273 1.929 -41.173 0.00 0.00 0.075 C ATOM 8 C UNL d 1 34.989 0.752 -41.129 0.00 0.00 0.072 C ATOM 9 C UNL d 1 32.333 3.075 -41.832 0.00 0.00 0.142 C ATOM 10 C UNL d 1 33.749 3.970 -40.288 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 33.659 -1.199 -43.988 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 32.611 -0.970 -44.950 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 32.927 -1.415 -46.392 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 34.366 -1.514 -46.944 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 34.976 -0.358 -47.639 0.00 0.00 0.092 N ATOM 16 C UNL d 1 36.241 -0.693 -48.328 0.00 0.00 0.298 C ATOM 17 C UNL d 1 37.360 -1.128 -47.369 0.00 0.00 0.198 C ATOM 18 O UNL d 1 37.650 -0.110 -46.402 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 36.475 0.301 -45.690 0.00 0.00 0.198 C ATOM 20 C UNL d 1 35.341 0.711 -46.652 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 35.453 -1.444 -41.626 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 36.768 -1.554 -42.143 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 31.036 3.027 -42.379 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 30.819 2.141 -42.803 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 30.229 4.115 -42.740 0.00 0.00 0.035 A ATOM 26 C UNL d 1 29.434 4.098 -43.899 0.00 0.00 0.056 A ATOM 27 C UNL d 1 28.656 5.203 -44.251 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 27.682 5.134 -45.670 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 28.683 6.341 -43.460 0.00 0.00 0.138 A ATOM 30 F UNL d 1 27.936 7.411 -43.770 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 29.494 6.396 -42.331 0.00 0.00 0.046 A ATOM 32 C UNL d 1 30.271 5.291 -41.978 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: -5.8 4.704 8.966 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 34.530 2.825 -40.294 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 32.631 4.130 -40.831 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 33.598 -0.014 -43.252 0.00 0.00 0.103 C ATOM 4 C UNL d 1 33.103 2.120 -42.093 0.00 0.00 0.042 C ATOM 5 C UNL d 1 32.868 1.178 -43.144 0.00 0.00 0.057 C ATOM 6 C UNL d 1 34.510 -0.283 -42.223 0.00 0.00 0.103 C ATOM 7 C UNL d 1 34.175 1.930 -41.224 0.00 0.00 0.075 C ATOM 8 C UNL d 1 34.832 0.719 -41.285 0.00 0.00 0.072 C ATOM 9 C UNL d 1 32.289 3.219 -41.763 0.00 0.00 0.142 C ATOM 10 C UNL d 1 33.762 3.914 -40.168 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 33.383 -0.922 -44.278 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 34.497 -1.115 -45.169 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 35.369 0.132 -45.421 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 36.524 0.154 -46.445 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 36.318 0.748 -47.785 0.00 0.00 0.092 N ATOM 16 C UNL d 1 35.208 0.124 -48.536 0.00 0.00 0.298 C ATOM 17 C UNL d 1 35.453 -1.356 -48.867 0.00 0.00 0.198 C ATOM 18 O UNL d 1 36.650 -1.533 -49.637 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 37.788 -0.940 -48.998 0.00 0.00 0.198 C ATOM 20 C UNL d 1 37.533 0.539 -48.640 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 35.182 -1.448 -41.966 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 36.590 -1.437 -42.130 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 30.987 3.280 -42.295 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 30.677 2.405 -42.682 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 30.288 4.429 -42.692 0.00 0.00 0.035 A ATOM 26 C UNL d 1 30.646 5.710 -42.238 0.00 0.00 0.056 A ATOM 27 C UNL d 1 29.921 6.838 -42.628 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 30.404 8.391 -42.064 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 28.818 6.691 -43.456 0.00 0.00 0.138 A ATOM 30 F UNL d 1 28.112 7.760 -43.854 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 28.420 5.429 -43.884 0.00 0.00 0.046 A ATOM 32 C UNL d 1 29.146 4.301 -43.496 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 8 REMARK VINA RESULT: -5.8 3.784 6.473 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 35.996 -0.236 -46.863 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 36.976 -0.177 -44.710 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 32.152 -0.816 -45.259 0.00 0.00 0.103 C ATOM 4 C UNL d 1 34.581 -0.436 -44.933 0.00 0.00 0.042 C ATOM 5 C UNL d 1 33.247 -0.547 -44.425 0.00 0.00 0.057 C ATOM 6 C UNL d 1 32.441 -1.060 -46.608 0.00 0.00 0.103 C ATOM 7 C UNL d 1 34.797 -0.454 -46.309 0.00 0.00 0.075 C ATOM 8 C UNL d 1 33.732 -0.800 -47.113 0.00 0.00 0.072 C ATOM 9 C UNL d 1 35.761 -0.397 -44.170 0.00 0.00 0.142 C ATOM 10 C UNL d 1 37.031 -0.063 -46.032 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 30.858 -0.909 -44.772 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 30.166 0.345 -44.625 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 30.969 1.469 -43.940 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 30.527 2.948 -43.960 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 29.667 3.481 -42.880 0.00 0.00 0.092 N ATOM 16 C UNL d 1 29.273 4.891 -43.090 0.00 0.00 0.298 C ATOM 17 C UNL d 1 30.461 5.865 -43.073 0.00 0.00 0.198 C ATOM 18 O UNL d 1 31.182 5.796 -41.836 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 31.593 4.456 -41.531 0.00 0.00 0.198 C ATOM 20 C UNL d 1 30.405 3.473 -41.574 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 31.610 -1.550 -47.580 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 32.015 -1.384 -48.928 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 35.703 -0.775 -42.814 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 35.661 -1.771 -42.684 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 35.308 0.022 -41.730 0.00 0.00 0.035 A ATOM 26 C UNL d 1 35.675 -0.287 -40.409 0.00 0.00 0.056 A ATOM 27 C UNL d 1 35.251 0.508 -39.343 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 35.738 0.106 -37.741 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 34.437 1.605 -39.585 0.00 0.00 0.138 A ATOM 30 F UNL d 1 34.027 2.391 -38.580 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 34.027 1.905 -40.881 0.00 0.00 0.046 A ATOM 32 C UNL d 1 34.453 1.111 -41.947 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 9 REMARK VINA RESULT: -5.1 4.786 8.632 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 31.588 -1.554 -46.382 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 30.722 -0.483 -44.458 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 35.519 -0.397 -45.438 0.00 0.00 0.103 C ATOM 4 C UNL d 1 33.106 -0.466 -44.872 0.00 0.00 0.042 C ATOM 5 C UNL d 1 34.466 -0.166 -44.541 0.00 0.00 0.057 C ATOM 6 C UNL d 1 35.163 -0.853 -46.714 0.00 0.00 0.103 C ATOM 7 C UNL d 1 32.817 -1.134 -46.060 0.00 0.00 0.075 C ATOM 8 C UNL d 1 33.844 -1.282 -46.969 0.00 0.00 0.072 C ATOM 9 C UNL d 1 31.966 -0.069 -44.149 0.00 0.00 0.142 C ATOM 10 C UNL d 1 30.595 -1.245 -45.539 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 36.838 -0.121 -45.115 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 37.501 -1.130 -44.331 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 37.772 -0.755 -42.860 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 36.731 -0.043 -41.970 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 35.709 -0.832 -41.246 0.00 0.00 0.092 N ATOM 16 C UNL d 1 34.462 -0.078 -40.992 0.00 0.00 0.298 C ATOM 17 C UNL d 1 34.659 1.132 -40.067 0.00 0.00 0.198 C ATOM 18 O UNL d 1 35.195 0.742 -38.796 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 36.403 -0.018 -38.936 0.00 0.00 0.198 C ATOM 20 C UNL d 1 36.214 -1.217 -39.888 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 35.949 -0.952 -47.831 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 35.417 -0.454 -49.047 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 32.102 0.938 -43.174 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 32.451 0.593 -42.296 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 31.466 2.188 -43.154 0.00 0.00 0.035 A ATOM 26 C UNL d 1 31.770 3.160 -42.185 0.00 0.00 0.056 A ATOM 27 C UNL d 1 31.108 4.389 -42.171 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 31.522 5.559 -40.977 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 30.121 4.648 -43.110 0.00 0.00 0.138 A ATOM 30 F UNL d 1 29.480 5.825 -43.125 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 29.776 3.685 -44.053 0.00 0.00 0.046 A ATOM 32 C UNL d 1 30.439 2.457 -44.069 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL