MODEL 1 REMARK VINA RESULT: -7.5 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 2.729 -1.503 10.216 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 0.802 -2.332 9.122 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 0.839 2.148 11.099 0.00 0.00 0.103 C ATOM 4 C UNL d 1 0.756 -0.136 10.137 0.00 0.00 0.042 C ATOM 5 C UNL d 1 0.121 1.085 10.531 0.00 0.00 0.057 C ATOM 6 C UNL d 1 2.229 1.990 11.178 0.00 0.00 0.103 C ATOM 7 C UNL d 1 2.099 -0.345 10.445 0.00 0.00 0.075 C ATOM 8 C UNL d 1 2.813 0.732 10.925 0.00 0.00 0.072 C ATOM 9 C UNL d 1 0.183 -1.159 9.361 0.00 0.00 0.142 C ATOM 10 C UNL d 1 2.034 -2.467 9.600 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 0.224 3.325 11.496 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 0.583 3.792 12.810 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 1.017 5.269 12.893 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 1.491 6.074 11.664 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 2.387 7.240 11.840 0.00 0.00 0.092 N ATOM 16 C UNL d 1 2.396 8.150 10.675 0.00 0.00 0.298 C ATOM 17 C UNL d 1 2.950 7.500 9.398 0.00 0.00 0.198 C ATOM 18 O UNL d 1 4.290 7.026 9.587 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 4.391 6.145 10.714 0.00 0.00 0.198 C ATOM 20 C UNL d 1 3.809 6.786 11.991 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 3.175 2.933 11.480 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 4.395 2.476 12.037 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -1.008 -0.889 8.659 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -0.883 -0.229 7.910 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -2.320 -1.096 9.106 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -2.775 -2.362 9.513 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -4.093 -2.550 9.934 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -4.605 -4.114 10.442 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -4.974 -1.479 9.929 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -6.241 -1.630 10.339 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -4.557 -0.225 9.491 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -3.238 -0.037 9.072 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: -7.2 1.417 1.796 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 3.026 -1.546 8.745 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 0.787 -2.205 9.131 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 2.595 1.864 11.167 0.00 0.00 0.103 C ATOM 4 C UNL d 1 1.656 -0.219 10.205 0.00 0.00 0.042 C ATOM 5 C UNL d 1 1.576 0.904 11.088 0.00 0.00 0.057 C ATOM 6 C UNL d 1 3.660 1.719 10.267 0.00 0.00 0.103 C ATOM 7 C UNL d 1 2.832 -0.456 9.496 0.00 0.00 0.075 C ATOM 8 C UNL d 1 3.793 0.534 9.515 0.00 0.00 0.072 C ATOM 9 C UNL d 1 0.609 -1.102 9.884 0.00 0.00 0.142 C ATOM 10 C UNL d 1 2.002 -2.400 8.631 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 2.527 2.945 12.032 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 1.247 3.603 12.091 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 1.282 5.084 12.519 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 1.373 6.247 11.508 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 2.244 7.410 11.791 0.00 0.00 0.092 N ATOM 16 C UNL d 1 2.376 8.332 10.642 0.00 0.00 0.298 C ATOM 17 C UNL d 1 3.064 7.695 9.425 0.00 0.00 0.198 C ATOM 18 O UNL d 1 4.377 7.219 9.751 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 4.358 6.326 10.873 0.00 0.00 0.198 C ATOM 20 C UNL d 1 3.642 6.955 12.087 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 4.659 2.611 9.982 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 4.613 3.258 8.722 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -0.710 -0.734 10.212 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -0.767 0.154 10.679 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -1.821 -1.582 10.326 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -3.092 -1.206 9.860 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -4.190 -2.057 10.005 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -5.727 -1.566 9.403 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -4.030 -3.281 10.638 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -5.066 -4.121 10.779 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -2.790 -3.656 11.144 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -1.692 -2.806 10.997 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: -7.0 1.423 1.880 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 2.782 -1.664 10.232 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 0.927 -2.355 8.936 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 1.024 2.074 11.021 0.00 0.00 0.103 C ATOM 4 C UNL d 1 0.907 -0.181 9.997 0.00 0.00 0.042 C ATOM 5 C UNL d 1 0.307 1.067 10.360 0.00 0.00 0.057 C ATOM 6 C UNL d 1 2.388 1.833 11.230 0.00 0.00 0.103 C ATOM 7 C UNL d 1 2.199 -0.475 10.428 0.00 0.00 0.075 C ATOM 8 C UNL d 1 2.923 0.548 11.003 0.00 0.00 0.072 C ATOM 9 C UNL d 1 0.355 -1.153 9.143 0.00 0.00 0.142 C ATOM 10 C UNL d 1 2.097 -2.572 9.526 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 0.441 3.277 11.387 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 0.411 3.538 12.803 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 0.757 4.982 13.218 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 1.877 5.803 12.542 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 1.722 6.261 11.143 0.00 0.00 0.092 N ATOM 16 C UNL d 1 3.003 6.637 10.507 0.00 0.00 0.298 C ATOM 17 C UNL d 1 3.683 7.843 11.172 0.00 0.00 0.198 C ATOM 18 O UNL d 1 2.836 8.999 11.158 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 1.553 8.730 11.739 0.00 0.00 0.198 C ATOM 20 C UNL d 1 0.882 7.502 11.090 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 3.352 2.713 11.646 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 4.477 2.174 12.321 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -0.744 -0.799 8.337 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -0.486 -0.239 7.543 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -2.096 -0.787 8.707 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -2.885 0.371 8.600 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -4.224 0.367 8.996 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -5.160 1.802 8.832 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -4.779 -0.789 9.524 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -6.066 -0.823 9.900 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -4.006 -1.936 9.677 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -2.668 -1.932 9.280 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: -7.0 3.486 5.991 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 -5.923 -1.298 10.003 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -4.849 -3.397 9.802 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -2.567 0.729 8.483 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -3.706 -1.390 9.083 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -2.618 -0.672 8.490 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -3.592 1.395 9.168 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -4.819 -0.693 9.547 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -4.725 0.682 9.612 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -3.747 -2.771 9.345 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -5.904 -2.635 10.069 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -1.522 1.427 7.897 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -0.269 0.718 7.837 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 0.644 0.881 9.068 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 2.166 1.116 8.959 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 3.061 0.718 10.068 0.00 0.00 0.092 N ATOM 16 C UNL d 1 2.650 1.270 11.377 0.00 0.00 0.298 C ATOM 17 C UNL d 1 2.715 2.804 11.439 0.00 0.00 0.198 C ATOM 18 O UNL d 1 4.035 3.288 11.160 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 4.535 2.788 9.912 0.00 0.00 0.198 C ATOM 20 C UNL d 1 4.444 1.250 9.838 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 -3.671 2.721 9.499 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -4.622 3.510 8.804 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -2.546 -3.504 9.297 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -2.689 -4.487 9.139 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -1.300 -3.122 9.816 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -0.169 -2.973 8.997 0.00 0.00 0.056 A ATOM 27 C UNL d 1 1.067 -2.614 9.539 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 2.425 -2.424 8.498 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 1.186 -2.423 10.907 0.00 0.00 0.138 A ATOM 30 F UNL d 1 2.359 -2.066 11.451 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 0.089 -2.606 11.743 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -1.147 -2.963 11.201 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: -6.9 1.670 2.185 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 2.010 -2.011 8.574 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -0.236 -2.176 9.299 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 2.758 1.230 11.146 0.00 0.00 0.103 C ATOM 4 C UNL d 1 1.225 -0.516 10.282 0.00 0.00 0.042 C ATOM 5 C UNL d 1 1.544 0.531 11.204 0.00 0.00 0.057 C ATOM 6 C UNL d 1 3.611 0.913 10.080 0.00 0.00 0.103 C ATOM 7 C UNL d 1 2.192 -0.960 9.383 0.00 0.00 0.075 C ATOM 8 C UNL d 1 3.349 -0.216 9.277 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -0.035 -1.117 10.107 0.00 0.00 0.142 C ATOM 10 C UNL d 1 0.810 -2.603 8.600 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 3.076 2.235 12.047 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 2.444 3.505 11.797 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 3.404 4.690 11.575 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 2.977 6.162 11.761 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 1.974 6.765 10.854 0.00 0.00 0.092 N ATOM 16 C UNL d 1 2.125 8.229 10.708 0.00 0.00 0.298 C ATOM 17 C UNL d 1 1.889 8.999 12.017 0.00 0.00 0.198 C ATOM 18 O UNL d 1 0.580 8.750 12.546 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 0.327 7.347 12.706 0.00 0.00 0.198 C ATOM 20 C UNL d 1 0.592 6.569 11.401 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 4.735 1.576 9.665 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 4.589 2.503 8.603 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -1.166 -0.486 10.659 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -0.978 -0.035 11.538 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -2.511 -0.744 10.356 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -3.048 -2.041 10.410 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -4.385 -2.279 10.082 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -5.008 -3.881 10.178 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -5.189 -1.224 9.677 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -6.479 -1.424 9.368 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -4.668 0.062 9.577 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -3.332 0.299 9.906 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: -6.9 4.216 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 4.790 0.638 11.597 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 3.845 2.660 12.384 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 1.510 -0.081 9.066 0.00 0.00 0.103 C ATOM 4 C UNL d 1 2.684 1.367 10.701 0.00 0.00 0.042 C ATOM 5 C UNL d 1 1.628 1.129 9.764 0.00 0.00 0.057 C ATOM 6 C UNL d 1 2.428 -1.086 9.400 0.00 0.00 0.103 C ATOM 7 C UNL d 1 3.710 0.434 10.833 0.00 0.00 0.075 C ATOM 8 C UNL d 1 3.542 -0.785 10.209 0.00 0.00 0.072 C ATOM 9 C UNL d 1 2.766 2.438 11.609 0.00 0.00 0.142 C ATOM 10 C UNL d 1 4.829 1.771 12.310 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 0.497 -0.308 8.148 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -0.807 0.155 8.546 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -1.989 -0.734 8.109 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -2.393 -2.020 8.861 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -2.926 -1.939 10.239 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -3.466 -3.225 10.733 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -4.684 -3.719 9.939 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -5.753 -2.763 9.963 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -5.322 -1.469 9.518 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -4.081 -0.985 10.296 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 2.408 -2.408 9.042 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 3.604 -2.956 8.513 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 1.612 3.208 11.850 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 0.762 2.738 11.593 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 1.542 4.600 12.007 0.00 0.00 0.035 A ATOM 26 C UNL d 1 0.470 5.219 12.673 0.00 0.00 0.056 A ATOM 27 C UNL d 1 0.410 6.609 12.798 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -0.911 7.327 13.637 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 1.408 7.392 12.237 0.00 0.00 0.138 A ATOM 30 F UNL d 1 1.379 8.727 12.353 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 2.457 6.803 11.538 0.00 0.00 0.046 A ATOM 32 C UNL d 1 2.518 5.413 11.415 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: -6.9 4.181 7.621 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 4.930 0.972 11.719 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 3.862 2.995 12.323 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 1.648 -0.234 9.382 0.00 0.00 0.103 C ATOM 4 C UNL d 1 2.755 1.456 10.820 0.00 0.00 0.042 C ATOM 5 C UNL d 1 1.696 1.049 9.947 0.00 0.00 0.057 C ATOM 6 C UNL d 1 2.643 -1.132 9.788 0.00 0.00 0.103 C ATOM 7 C UNL d 1 3.849 0.614 11.015 0.00 0.00 0.075 C ATOM 8 C UNL d 1 3.754 -0.672 10.525 0.00 0.00 0.072 C ATOM 9 C UNL d 1 2.783 2.619 11.610 0.00 0.00 0.142 C ATOM 10 C UNL d 1 4.905 2.173 12.309 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 0.631 -0.625 8.525 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -0.179 -1.720 8.994 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -1.629 -1.743 8.470 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -2.517 -0.482 8.404 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -3.112 0.073 9.640 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -4.278 0.946 9.385 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -3.928 2.214 8.591 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -2.937 3.001 9.266 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -1.767 2.234 9.577 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -2.121 0.946 10.350 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 2.710 -2.482 9.569 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 3.712 -2.949 8.681 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 1.583 3.330 11.807 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 0.769 2.823 11.504 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 1.438 4.714 11.980 0.00 0.00 0.035 A ATOM 26 C UNL d 1 0.366 5.264 12.701 0.00 0.00 0.056 A ATOM 27 C UNL d 1 0.229 6.647 12.840 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -1.090 7.280 13.748 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 1.151 7.491 12.240 0.00 0.00 0.138 A ATOM 30 F UNL d 1 1.048 8.822 12.369 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 2.198 6.970 11.486 0.00 0.00 0.046 A ATOM 32 C UNL d 1 2.335 5.587 11.348 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 8 REMARK VINA RESULT: -6.9 2.321 3.334 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 1.604 -2.558 11.031 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -0.451 -1.820 11.943 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 2.928 1.388 10.438 0.00 0.00 0.103 C ATOM 4 C UNL d 1 1.214 -0.200 11.267 0.00 0.00 0.042 C ATOM 5 C UNL d 1 1.736 1.126 11.128 0.00 0.00 0.057 C ATOM 6 C UNL d 1 3.539 0.295 9.809 0.00 0.00 0.103 C ATOM 7 C UNL d 1 1.969 -1.287 10.829 0.00 0.00 0.075 C ATOM 8 C UNL d 1 3.095 -1.015 10.081 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -0.067 -0.546 11.732 0.00 0.00 0.142 C ATOM 10 C UNL d 1 0.421 -2.769 11.622 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 3.443 2.669 10.315 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 3.998 3.225 11.523 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 3.958 4.763 11.623 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 2.701 5.543 12.066 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 1.359 5.104 11.620 0.00 0.00 0.092 N ATOM 16 C UNL d 1 0.428 6.227 11.379 0.00 0.00 0.298 C ATOM 17 C UNL d 1 0.105 7.033 12.647 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -0.470 6.205 13.666 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 0.355 5.068 13.959 0.00 0.00 0.198 C ATOM 20 C UNL d 1 0.703 4.274 12.683 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 4.569 0.301 8.907 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 4.764 -0.872 8.134 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -1.049 0.460 11.817 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -1.271 0.717 12.764 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -1.978 0.821 10.830 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -3.138 0.066 10.590 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -4.037 0.432 9.586 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -5.456 -0.510 9.336 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -3.772 1.544 8.800 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -4.626 1.923 7.838 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -2.609 2.283 8.993 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -1.711 1.917 9.998 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 9 REMARK VINA RESULT: -6.9 4.324 8.221 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 4.190 0.923 8.559 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 4.564 2.984 9.661 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 0.910 0.027 11.033 0.00 0.00 0.103 C ATOM 4 C UNL d 1 2.711 1.581 10.333 0.00 0.00 0.042 C ATOM 5 C UNL d 1 1.538 1.280 11.096 0.00 0.00 0.057 C ATOM 6 C UNL d 1 1.542 -0.949 10.252 0.00 0.00 0.103 C ATOM 7 C UNL d 1 3.174 0.665 9.392 0.00 0.00 0.075 C ATOM 8 C UNL d 1 2.604 -0.591 9.396 0.00 0.00 0.072 C ATOM 9 C UNL d 1 3.540 2.707 10.491 0.00 0.00 0.142 C ATOM 10 C UNL d 1 4.816 2.098 8.703 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -0.234 -0.262 11.760 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -1.113 0.855 11.991 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -2.097 1.171 10.846 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -3.405 0.383 10.622 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -3.764 -0.091 9.266 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -4.891 -1.049 9.263 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -4.577 -2.362 9.997 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -3.442 -3.026 9.427 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -2.295 -2.168 9.367 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -2.617 -0.838 8.654 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 1.274 -2.290 10.187 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 2.244 -3.174 10.722 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 3.410 3.484 11.658 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 3.566 2.959 12.501 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 2.735 4.706 11.791 0.00 0.00 0.035 A ATOM 26 C UNL d 1 3.254 5.901 11.265 0.00 0.00 0.056 A ATOM 27 C UNL d 1 2.576 7.111 11.429 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 3.237 8.550 10.753 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 1.385 7.139 12.140 0.00 0.00 0.138 A ATOM 30 F UNL d 1 0.709 8.285 12.301 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 0.874 5.975 12.704 0.00 0.00 0.046 A ATOM 32 C UNL d 1 1.551 4.765 12.539 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL