MODEL 1 REMARK VINA RESULT: -7.7 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 2.189 5.170 2.425 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 4.345 4.321 2.904 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 1.645 6.440 6.397 0.00 0.00 0.103 C ATOM 4 C UNL d 1 3.070 5.413 4.646 0.00 0.00 0.042 C ATOM 5 C UNL d 1 2.881 5.937 5.965 0.00 0.00 0.057 C ATOM 6 C UNL d 1 0.575 6.321 5.499 0.00 0.00 0.103 C ATOM 7 C UNL d 1 2.047 5.526 3.708 0.00 0.00 0.075 C ATOM 8 C UNL d 1 0.813 5.944 4.162 0.00 0.00 0.072 C ATOM 9 C UNL d 1 4.184 4.686 4.191 0.00 0.00 0.142 C ATOM 10 C UNL d 1 3.356 4.619 2.069 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 1.463 6.961 7.668 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 1.362 5.984 8.722 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -0.020 5.877 9.396 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -0.949 7.093 9.602 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -0.861 7.894 10.845 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -2.009 8.806 11.033 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -2.110 9.891 9.950 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -0.923 10.694 9.897 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 0.256 9.894 9.734 0.00 0.00 0.198 C ATOM 20 C UNL d 1 0.344 8.786 10.805 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 -0.758 6.525 5.735 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -1.678 5.771 4.965 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 5.084 4.165 5.141 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 5.005 4.602 6.042 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 6.266 3.454 4.885 0.00 0.00 0.035 A ATOM 26 C UNL d 1 6.908 3.504 3.636 0.00 0.00 0.056 A ATOM 27 C UNL d 1 8.071 2.770 3.397 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 8.836 2.873 1.858 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 8.590 1.962 4.398 0.00 0.00 0.138 A ATOM 30 F UNL d 1 9.713 1.257 4.198 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 7.949 1.865 5.629 0.00 0.00 0.046 A ATOM 32 C UNL d 1 6.787 2.601 5.869 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: -6.5 4.833 9.308 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 0.999 6.034 3.194 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 0.208 6.584 5.355 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 4.543 4.389 4.749 0.00 0.00 0.103 C ATOM 4 C UNL d 1 2.329 5.447 5.106 0.00 0.00 0.042 C ATOM 5 C UNL d 1 3.507 4.801 5.600 0.00 0.00 0.057 C ATOM 6 C UNL d 1 4.408 4.723 3.395 0.00 0.00 0.103 C ATOM 7 C UNL d 1 2.127 5.552 3.732 0.00 0.00 0.075 C ATOM 8 C UNL d 1 3.183 5.222 2.908 0.00 0.00 0.072 C ATOM 9 C UNL d 1 1.349 6.096 5.879 0.00 0.00 0.142 C ATOM 10 C UNL d 1 0.066 6.491 4.038 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 5.678 3.750 5.223 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 5.476 2.399 5.680 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 6.550 1.384 5.241 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 7.337 1.514 3.920 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 8.751 1.951 3.937 0.00 0.00 0.092 N ATOM 16 C UNL d 1 8.951 3.253 4.609 0.00 0.00 0.298 C ATOM 17 C UNL d 1 8.256 4.421 3.894 0.00 0.00 0.198 C ATOM 18 O UNL d 1 8.712 4.557 2.541 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 8.577 3.333 1.806 0.00 0.00 0.198 C ATOM 20 C UNL d 1 9.251 2.154 2.538 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 5.347 4.639 2.402 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 5.400 3.435 1.656 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 1.643 6.406 7.221 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 2.435 5.899 7.579 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 0.780 6.980 8.165 0.00 0.00 0.035 A ATOM 26 C UNL d 1 0.746 8.366 8.394 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -0.105 8.913 9.356 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -0.130 10.619 9.592 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -0.913 8.077 10.113 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -1.747 8.579 11.034 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -0.865 6.699 9.932 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -0.015 6.151 8.969 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: -5.9 4.799 9.411 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 0.840 5.810 3.166 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 0.181 6.660 5.273 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 4.471 4.365 4.721 0.00 0.00 0.103 C ATOM 4 C UNL d 1 2.282 5.481 5.058 0.00 0.00 0.042 C ATOM 5 C UNL d 1 3.488 4.900 5.566 0.00 0.00 0.057 C ATOM 6 C UNL d 1 4.255 4.511 3.344 0.00 0.00 0.103 C ATOM 7 C UNL d 1 1.998 5.398 3.697 0.00 0.00 0.075 C ATOM 8 C UNL d 1 3.003 4.948 2.866 0.00 0.00 0.072 C ATOM 9 C UNL d 1 1.351 6.239 5.791 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -0.041 6.387 3.992 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 5.632 3.789 5.211 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 5.523 2.397 5.564 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 6.668 1.494 5.061 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 7.383 1.719 3.711 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 8.718 2.357 3.675 0.00 0.00 0.092 N ATOM 16 C UNL d 1 8.664 3.831 3.780 0.00 0.00 0.298 C ATOM 17 C UNL d 1 7.948 4.500 2.596 0.00 0.00 0.198 C ATOM 18 O UNL d 1 8.578 4.177 1.349 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 8.697 2.760 1.161 0.00 0.00 0.198 C ATOM 20 C UNL d 1 9.390 2.084 2.363 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 5.133 4.282 2.318 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 5.020 3.050 1.627 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 1.725 6.729 7.057 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 2.656 6.460 7.325 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 0.872 7.162 8.082 0.00 0.00 0.035 A ATOM 26 C UNL d 1 0.252 6.260 8.964 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -0.612 6.713 9.963 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -1.337 5.576 11.034 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -0.880 8.069 10.075 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -1.697 8.530 11.034 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -0.310 8.976 9.187 0.00 0.00 0.046 A ATOM 32 C UNL d 1 0.555 8.524 8.189 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: -5.6 4.848 9.171 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 1.765 5.819 2.942 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 1.121 6.675 5.052 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 4.042 2.760 4.713 0.00 0.00 0.103 C ATOM 4 C UNL d 1 2.517 4.703 4.931 0.00 0.00 0.042 C ATOM 5 C UNL d 1 3.232 3.597 5.493 0.00 0.00 0.057 C ATOM 6 C UNL d 1 4.190 3.114 3.366 0.00 0.00 0.103 C ATOM 7 C UNL d 1 2.504 4.884 3.550 0.00 0.00 0.075 C ATOM 8 C UNL d 1 3.367 4.110 2.801 0.00 0.00 0.072 C ATOM 9 C UNL d 1 1.870 5.727 5.646 0.00 0.00 0.142 C ATOM 10 C UNL d 1 1.067 6.651 3.725 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 4.723 1.680 5.253 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 5.660 2.006 6.297 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 7.053 2.462 5.818 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 7.633 2.079 4.439 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 8.830 2.776 3.918 0.00 0.00 0.092 N ATOM 16 C UNL d 1 8.559 4.167 3.496 0.00 0.00 0.298 C ATOM 17 C UNL d 1 7.581 4.266 2.315 0.00 0.00 0.198 C ATOM 18 O UNL d 1 8.065 3.553 1.169 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 8.378 2.189 1.482 0.00 0.00 0.198 C ATOM 20 C UNL d 1 9.338 2.088 2.686 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 5.074 2.612 2.448 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 4.962 1.238 2.121 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 2.154 5.876 7.018 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 2.938 5.325 7.321 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 1.286 6.343 8.015 0.00 0.00 0.035 A ATOM 26 C UNL d 1 1.195 7.707 8.341 0.00 0.00 0.056 A ATOM 27 C UNL d 1 0.341 8.147 9.354 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 0.245 9.829 9.709 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -0.412 7.225 10.065 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -1.249 7.623 11.034 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -0.307 5.865 9.788 0.00 0.00 0.046 A ATOM 32 C UNL d 1 0.546 5.426 8.774 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: -5.6 1.239 1.357 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 1.531 2.862 2.560 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 3.653 2.045 3.216 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 1.856 6.183 5.118 0.00 0.00 0.103 C ATOM 4 C UNL d 1 2.830 4.125 4.137 0.00 0.00 0.042 C ATOM 5 C UNL d 1 2.939 5.312 4.929 0.00 0.00 0.057 C ATOM 6 C UNL d 1 0.631 5.785 4.566 0.00 0.00 0.103 C ATOM 7 C UNL d 1 1.664 3.884 3.414 0.00 0.00 0.075 C ATOM 8 C UNL d 1 0.580 4.698 3.670 0.00 0.00 0.072 C ATOM 9 C UNL d 1 3.769 3.080 4.070 0.00 0.00 0.142 C ATOM 10 C UNL d 1 2.557 2.006 2.466 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 1.963 7.341 5.873 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 0.847 7.612 6.742 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 0.767 6.737 8.009 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -0.430 6.780 8.984 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -0.232 7.214 10.385 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -1.476 7.680 11.034 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -2.069 8.939 10.382 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -1.137 10.029 10.399 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 0.118 9.668 9.806 0.00 0.00 0.198 C ATOM 20 C UNL d 1 0.700 8.388 10.441 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 -0.610 6.323 4.777 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -1.664 5.426 5.083 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 4.779 3.016 5.048 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 4.538 3.496 5.898 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 6.139 2.738 4.844 0.00 0.00 0.035 A ATOM 26 C UNL d 1 6.729 2.812 3.571 0.00 0.00 0.056 A ATOM 27 C UNL d 1 8.080 2.509 3.388 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 8.768 2.629 1.814 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 8.846 2.109 4.472 0.00 0.00 0.138 A ATOM 30 F UNL d 1 10.148 1.824 4.325 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 8.273 1.989 5.735 0.00 0.00 0.046 A ATOM 32 C UNL d 1 6.923 2.294 5.918 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL