MODEL 1 REMARK VINA RESULT: -6.4 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 11.712 3.991 -7.691 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 11.191 1.723 -8.122 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 14.780 3.987 -10.566 0.00 0.00 0.103 C ATOM 4 C UNL d 1 12.933 2.819 -9.395 0.00 0.00 0.042 C ATOM 5 C UNL d 1 13.926 2.884 -10.424 0.00 0.00 0.057 C ATOM 6 C UNL d 1 14.673 4.988 -9.592 0.00 0.00 0.103 C ATOM 7 C UNL d 1 12.701 3.933 -8.591 0.00 0.00 0.075 C ATOM 8 C UNL d 1 13.596 4.978 -8.682 0.00 0.00 0.072 C ATOM 9 C UNL d 1 12.191 1.683 -9.025 0.00 0.00 0.142 C ATOM 10 C UNL d 1 10.968 2.890 -7.527 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 15.732 4.059 -11.571 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 15.208 4.098 -12.911 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 14.311 5.309 -13.237 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 12.779 5.200 -13.396 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 11.885 6.058 -12.586 0.00 0.00 0.092 N ATOM 16 C UNL d 1 11.277 5.350 -11.439 0.00 0.00 0.298 C ATOM 17 C UNL d 1 10.343 4.204 -11.856 0.00 0.00 0.198 C ATOM 18 O UNL d 1 9.275 4.672 -12.691 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 9.765 5.395 -13.829 0.00 0.00 0.198 C ATOM 20 C UNL d 1 10.725 6.528 -13.413 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 15.511 6.048 -9.367 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 15.223 7.261 -10.042 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 12.617 0.420 -9.479 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 12.154 0.127 -10.322 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 13.256 -0.578 -8.729 0.00 0.00 0.035 A ATOM 26 C UNL d 1 14.165 -0.268 -7.704 0.00 0.00 0.056 A ATOM 27 C UNL d 1 14.807 -1.279 -6.985 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 15.902 -0.856 -5.724 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 14.562 -2.607 -7.300 0.00 0.00 0.138 A ATOM 30 F UNL d 1 15.157 -3.595 -6.617 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 13.697 -2.936 -8.339 0.00 0.00 0.046 A ATOM 32 C UNL d 1 13.054 -1.926 -9.056 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: -6.3 2.043 3.841 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 9.779 3.128 -9.121 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 10.799 1.840 -7.418 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 13.324 3.220 -11.380 0.00 0.00 0.103 C ATOM 4 C UNL d 1 12.068 2.450 -9.386 0.00 0.00 0.042 C ATOM 5 C UNL d 1 13.228 2.431 -10.225 0.00 0.00 0.057 C ATOM 6 C UNL d 1 12.261 4.099 -11.626 0.00 0.00 0.103 C ATOM 7 C UNL d 1 10.939 3.160 -9.789 0.00 0.00 0.075 C ATOM 8 C UNL d 1 11.071 3.996 -10.878 0.00 0.00 0.072 C ATOM 9 C UNL d 1 11.958 1.883 -8.104 0.00 0.00 0.142 C ATOM 10 C UNL d 1 9.749 2.429 -7.980 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 14.441 3.193 -12.201 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 15.687 3.511 -11.553 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 15.911 5.004 -11.243 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 15.967 5.564 -9.805 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 14.866 6.411 -9.294 0.00 0.00 0.092 N ATOM 16 C UNL d 1 15.317 7.424 -8.315 0.00 0.00 0.298 C ATOM 17 C UNL d 1 15.887 6.815 -7.025 0.00 0.00 0.198 C ATOM 18 O UNL d 1 14.928 5.975 -6.370 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 14.413 4.965 -7.248 0.00 0.00 0.198 C ATOM 20 C UNL d 1 13.865 5.574 -8.555 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 12.194 5.117 -12.540 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 12.504 6.423 -12.084 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 13.135 1.500 -7.432 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 13.712 2.281 -7.169 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 13.749 0.239 -7.451 0.00 0.00 0.035 A ATOM 26 C UNL d 1 13.224 -0.831 -8.196 0.00 0.00 0.056 A ATOM 27 C UNL d 1 13.839 -2.084 -8.182 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 13.174 -3.364 -9.123 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 14.971 -2.284 -7.406 0.00 0.00 0.138 A ATOM 30 F UNL d 1 15.588 -3.475 -7.385 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 15.485 -1.251 -6.628 0.00 0.00 0.046 A ATOM 32 C UNL d 1 14.870 0.003 -6.643 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: -6.3 2.044 2.446 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 10.202 3.453 -8.374 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 11.135 1.539 -7.342 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 13.859 4.428 -10.207 0.00 0.00 0.103 C ATOM 4 C UNL d 1 12.502 2.906 -8.797 0.00 0.00 0.042 C ATOM 5 C UNL d 1 13.704 3.223 -9.507 0.00 0.00 0.057 C ATOM 6 C UNL d 1 12.810 5.351 -10.102 0.00 0.00 0.103 C ATOM 7 C UNL d 1 11.395 3.743 -8.909 0.00 0.00 0.075 C ATOM 8 C UNL d 1 11.582 4.962 -9.527 0.00 0.00 0.072 C ATOM 9 C UNL d 1 12.328 1.846 -7.888 0.00 0.00 0.142 C ATOM 10 C UNL d 1 10.115 2.334 -7.646 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 15.017 4.732 -10.907 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 14.999 4.379 -12.303 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 14.648 5.526 -13.272 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 13.471 5.452 -14.268 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 12.096 5.767 -13.817 0.00 0.00 0.092 N ATOM 16 C UNL d 1 11.065 4.916 -14.452 0.00 0.00 0.298 C ATOM 17 C UNL d 1 10.965 5.113 -15.973 0.00 0.00 0.198 C ATOM 18 O UNL d 1 10.671 6.475 -16.310 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 11.609 7.386 -15.721 0.00 0.00 0.198 C ATOM 20 C UNL d 1 11.731 7.170 -14.198 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 12.789 6.662 -10.494 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 11.547 7.343 -10.424 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 13.468 1.188 -7.391 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 13.971 1.729 -6.708 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 14.162 0.126 -7.990 0.00 0.00 0.035 A ATOM 26 C UNL d 1 13.515 -1.061 -8.374 0.00 0.00 0.056 A ATOM 27 C UNL d 1 14.230 -2.113 -8.949 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 13.397 -3.544 -9.421 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 15.601 -1.997 -9.123 0.00 0.00 0.138 A ATOM 30 F UNL d 1 16.308 -2.989 -9.683 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 16.269 -0.847 -8.713 0.00 0.00 0.046 A ATOM 32 C UNL d 1 15.554 0.206 -8.140 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: -6.2 3.442 6.913 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 10.078 8.486 -11.915 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 11.781 9.448 -10.584 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 12.171 4.853 -12.231 0.00 0.00 0.103 C ATOM 4 C UNL d 1 11.988 7.154 -11.327 0.00 0.00 0.042 C ATOM 5 C UNL d 1 12.627 5.875 -11.387 0.00 0.00 0.057 C ATOM 6 C UNL d 1 11.108 5.177 -13.084 0.00 0.00 0.103 C ATOM 7 C UNL d 1 10.795 7.361 -12.017 0.00 0.00 0.075 C ATOM 8 C UNL d 1 10.400 6.383 -12.906 0.00 0.00 0.072 C ATOM 9 C UNL d 1 12.490 8.308 -10.697 0.00 0.00 0.142 C ATOM 10 C UNL d 1 10.586 9.470 -11.163 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 12.779 3.608 -12.280 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 13.993 3.489 -11.513 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 13.980 2.404 -10.417 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 12.694 1.967 -9.684 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 12.593 2.104 -8.214 0.00 0.00 0.092 N ATOM 16 C UNL d 1 11.286 1.671 -7.675 0.00 0.00 0.298 C ATOM 17 C UNL d 1 10.110 2.530 -8.166 0.00 0.00 0.198 C ATOM 18 O UNL d 1 10.285 3.910 -7.820 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 11.542 4.422 -8.283 0.00 0.00 0.198 C ATOM 20 C UNL d 1 12.721 3.544 -7.815 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 10.616 4.457 -14.140 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 10.712 5.041 -15.428 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 13.847 8.337 -10.324 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 14.474 8.207 -11.100 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 14.377 8.126 -9.042 0.00 0.00 0.035 A ATOM 26 C UNL d 1 14.793 6.856 -8.610 0.00 0.00 0.056 A ATOM 27 C UNL d 1 15.296 6.666 -7.321 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 15.811 5.096 -6.837 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 15.366 7.740 -6.447 0.00 0.00 0.138 A ATOM 30 F UNL d 1 15.856 7.586 -5.208 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 14.922 8.999 -6.840 0.00 0.00 0.046 A ATOM 32 C UNL d 1 14.420 9.189 -8.129 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: -6.2 3.831 6.501 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 10.526 1.572 -7.442 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 10.502 3.915 -7.775 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 14.504 1.276 -8.772 0.00 0.00 0.103 C ATOM 4 C UNL d 1 12.520 2.658 -8.225 0.00 0.00 0.042 C ATOM 5 C UNL d 1 13.899 2.527 -8.588 0.00 0.00 0.057 C ATOM 6 C UNL d 1 13.667 0.156 -8.670 0.00 0.00 0.103 C ATOM 7 C UNL d 1 11.781 1.521 -7.905 0.00 0.00 0.075 C ATOM 8 C UNL d 1 12.357 0.296 -8.168 0.00 0.00 0.072 C ATOM 9 C UNL d 1 11.765 3.845 -8.238 0.00 0.00 0.142 C ATOM 10 C UNL d 1 9.954 2.779 -7.356 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 15.842 1.145 -9.110 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 16.579 2.381 -9.183 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 17.045 2.792 -10.594 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 16.138 3.545 -11.591 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 16.700 4.616 -12.444 0.00 0.00 0.092 N ATOM 16 C UNL d 1 16.500 5.971 -11.887 0.00 0.00 0.298 C ATOM 17 C UNL d 1 15.022 6.375 -11.784 0.00 0.00 0.198 C ATOM 18 O UNL d 1 14.373 6.333 -13.062 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 14.528 5.056 -13.697 0.00 0.00 0.198 C ATOM 20 C UNL d 1 16.011 4.636 -13.776 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 13.940 -1.142 -9.009 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 12.930 -2.105 -8.762 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 12.279 4.965 -8.920 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 12.844 5.557 -8.337 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 11.795 5.526 -10.110 0.00 0.00 0.035 A ATOM 26 C UNL d 1 11.518 4.742 -11.243 0.00 0.00 0.056 A ATOM 27 C UNL d 1 11.058 5.326 -12.425 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 10.713 4.326 -13.784 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 10.893 6.701 -12.492 0.00 0.00 0.138 A ATOM 30 F UNL d 1 10.442 7.285 -13.611 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 11.201 7.502 -11.396 0.00 0.00 0.046 A ATOM 32 C UNL d 1 11.659 6.918 -10.214 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: -6.0 2.100 3.083 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 9.604 2.752 -8.546 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 11.028 1.541 -7.095 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 12.691 3.318 -11.345 0.00 0.00 0.103 C ATOM 4 C UNL d 1 11.876 2.350 -9.212 0.00 0.00 0.042 C ATOM 5 C UNL d 1 12.875 2.490 -10.228 0.00 0.00 0.057 C ATOM 6 C UNL d 1 11.512 4.075 -11.372 0.00 0.00 0.103 C ATOM 7 C UNL d 1 10.625 2.937 -9.391 0.00 0.00 0.075 C ATOM 8 C UNL d 1 10.482 3.813 -10.447 0.00 0.00 0.072 C ATOM 9 C UNL d 1 12.045 1.737 -7.958 0.00 0.00 0.142 C ATOM 10 C UNL d 1 9.841 2.021 -7.450 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 13.651 3.444 -12.337 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 14.451 4.639 -12.268 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 14.875 5.232 -13.626 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 13.860 5.723 -14.681 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 13.979 7.085 -15.249 0.00 0.00 0.092 N ATOM 16 C UNL d 1 13.687 8.154 -14.269 0.00 0.00 0.298 C ATOM 17 C UNL d 1 12.238 8.136 -13.760 0.00 0.00 0.198 C ATOM 18 O UNL d 1 11.300 8.268 -14.837 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 11.514 7.282 -15.856 0.00 0.00 0.198 C ATOM 20 C UNL d 1 12.976 7.280 -16.347 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 11.183 5.104 -12.214 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 10.523 4.770 -13.423 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 13.352 1.473 -7.505 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 13.953 2.279 -7.543 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 13.977 0.222 -7.406 0.00 0.00 0.035 A ATOM 26 C UNL d 1 13.488 -0.908 -8.083 0.00 0.00 0.056 A ATOM 27 C UNL d 1 14.113 -2.149 -7.952 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 13.492 -3.505 -8.812 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 15.220 -2.276 -7.126 0.00 0.00 0.138 A ATOM 30 F UNL d 1 15.846 -3.454 -6.992 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 15.698 -1.180 -6.414 0.00 0.00 0.046 A ATOM 32 C UNL d 1 15.073 0.062 -6.546 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: -6.0 3.880 6.299 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 10.540 1.330 -7.329 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 10.094 3.575 -7.932 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 14.406 1.502 -8.974 0.00 0.00 0.103 C ATOM 4 C UNL d 1 12.260 2.609 -8.414 0.00 0.00 0.042 C ATOM 5 C UNL d 1 13.611 2.653 -8.884 0.00 0.00 0.057 C ATOM 6 C UNL d 1 13.781 0.287 -8.665 0.00 0.00 0.103 C ATOM 7 C UNL d 1 11.749 1.421 -7.896 0.00 0.00 0.075 C ATOM 8 C UNL d 1 12.506 0.280 -8.064 0.00 0.00 0.072 C ATOM 9 C UNL d 1 11.314 3.648 -8.497 0.00 0.00 0.142 C ATOM 10 C UNL d 1 9.778 2.431 -7.334 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 15.719 1.544 -9.416 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 16.384 2.811 -9.243 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 16.898 3.471 -10.537 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 16.046 3.578 -11.820 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 14.826 4.416 -11.834 0.00 0.00 0.092 N ATOM 16 C UNL d 1 14.287 4.640 -13.193 0.00 0.00 0.298 C ATOM 17 C UNL d 1 15.238 5.432 -14.103 0.00 0.00 0.198 C ATOM 18 O UNL d 1 15.554 6.714 -13.546 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 16.069 6.605 -12.211 0.00 0.00 0.198 C ATOM 20 C UNL d 1 15.127 5.786 -11.304 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 14.247 -0.985 -8.872 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 13.284 -2.020 -8.984 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 11.580 4.736 -9.351 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 11.735 5.597 -8.856 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 11.269 4.837 -10.715 0.00 0.00 0.035 A ATOM 26 C UNL d 1 11.356 6.057 -11.407 0.00 0.00 0.056 A ATOM 27 C UNL d 1 11.019 6.139 -12.760 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 11.156 7.649 -13.576 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 10.572 5.007 -13.425 0.00 0.00 0.138 A ATOM 30 F UNL d 1 10.254 5.057 -14.727 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 10.440 3.798 -12.750 0.00 0.00 0.046 A ATOM 32 C UNL d 1 10.778 3.716 -11.398 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 8 REMARK VINA RESULT: -6.0 4.263 7.094 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 10.303 2.107 -7.476 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 9.646 3.101 -9.521 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 14.181 1.356 -8.916 0.00 0.00 0.103 C ATOM 4 C UNL d 1 11.915 2.305 -9.245 0.00 0.00 0.042 C ATOM 5 C UNL d 1 13.269 2.110 -9.667 0.00 0.00 0.057 C ATOM 6 C UNL d 1 13.676 0.724 -7.772 0.00 0.00 0.103 C ATOM 7 C UNL d 1 11.514 1.858 -7.988 0.00 0.00 0.075 C ATOM 8 C UNL d 1 12.389 1.048 -7.295 0.00 0.00 0.072 C ATOM 9 C UNL d 1 10.870 2.841 -10.020 0.00 0.00 0.142 C ATOM 10 C UNL d 1 9.432 2.761 -8.255 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 15.497 1.178 -9.315 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 16.455 2.036 -8.668 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 16.622 3.434 -9.297 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 16.338 4.741 -8.524 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 14.957 5.266 -8.434 0.00 0.00 0.092 N ATOM 16 C UNL d 1 14.894 6.743 -8.418 0.00 0.00 0.298 C ATOM 17 C UNL d 1 15.563 7.367 -7.183 0.00 0.00 0.198 C ATOM 18 O UNL d 1 14.970 6.895 -5.967 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 14.964 5.463 -5.896 0.00 0.00 0.198 C ATOM 20 C UNL d 1 14.318 4.834 -7.148 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 14.277 -0.227 -6.991 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 14.284 -1.558 -7.478 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 11.050 2.950 -11.413 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 11.527 2.161 -11.813 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 11.013 4.122 -12.182 0.00 0.00 0.035 A ATOM 26 C UNL d 1 10.895 4.089 -13.581 0.00 0.00 0.056 A ATOM 27 C UNL d 1 10.884 5.269 -14.329 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 10.719 5.185 -16.040 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 11.014 6.490 -13.684 0.00 0.00 0.138 A ATOM 30 F UNL d 1 10.994 7.637 -14.378 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 11.174 6.545 -12.303 0.00 0.00 0.046 A ATOM 32 C UNL d 1 11.183 5.366 -11.556 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 9 REMARK VINA RESULT: -6.0 3.883 6.196 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 13.687 1.489 -8.201 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 15.371 2.227 -9.691 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 10.648 3.177 -10.567 0.00 0.00 0.103 C ATOM 4 C UNL d 1 13.045 2.667 -10.194 0.00 0.00 0.042 C ATOM 5 C UNL d 1 11.977 3.152 -11.014 0.00 0.00 0.057 C ATOM 6 C UNL d 1 10.428 2.787 -9.239 0.00 0.00 0.103 C ATOM 7 C UNL d 1 12.757 2.072 -8.968 0.00 0.00 0.075 C ATOM 8 C UNL d 1 11.463 2.176 -8.502 0.00 0.00 0.072 C ATOM 9 C UNL d 1 14.421 2.807 -10.451 0.00 0.00 0.142 C ATOM 10 C UNL d 1 14.956 1.556 -8.623 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 9.609 3.633 -11.364 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 9.993 4.061 -12.685 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 9.514 5.469 -13.091 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 10.346 6.744 -12.836 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 11.604 6.667 -12.059 0.00 0.00 0.092 N ATOM 16 C UNL d 1 11.446 7.085 -10.649 0.00 0.00 0.298 C ATOM 17 C UNL d 1 11.053 8.561 -10.491 0.00 0.00 0.198 C ATOM 18 O UNL d 1 12.019 9.432 -11.095 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 12.259 9.093 -12.468 0.00 0.00 0.198 C ATOM 20 C UNL d 1 12.627 7.604 -12.630 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 9.288 2.919 -8.492 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 9.223 2.201 -7.272 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 14.835 3.729 -11.431 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 15.152 3.290 -12.278 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 15.217 5.064 -11.230 0.00 0.00 0.035 A ATOM 26 C UNL d 1 14.790 5.798 -10.111 0.00 0.00 0.056 A ATOM 27 C UNL d 1 15.164 7.133 -9.944 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 14.635 7.991 -8.548 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 15.949 7.751 -10.905 0.00 0.00 0.138 A ATOM 30 F UNL d 1 16.332 9.028 -10.762 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 16.349 7.056 -12.042 0.00 0.00 0.046 A ATOM 32 C UNL d 1 15.976 5.721 -12.209 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL