MODEL 1 REMARK VINA RESULT: -7.3 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 8.891 -10.228 -5.348 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 8.503 -9.279 -3.215 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 9.175 -6.437 -7.146 0.00 0.00 0.103 C ATOM 4 C UNL d 1 8.889 -7.837 -5.119 0.00 0.00 0.042 C ATOM 5 C UNL d 1 9.078 -6.567 -5.753 0.00 0.00 0.057 C ATOM 6 C UNL d 1 8.986 -7.606 -7.896 0.00 0.00 0.103 C ATOM 7 C UNL d 1 8.939 -9.002 -5.882 0.00 0.00 0.075 C ATOM 8 C UNL d 1 8.951 -8.860 -7.254 0.00 0.00 0.072 C ATOM 9 C UNL d 1 8.554 -8.052 -3.770 0.00 0.00 0.142 C ATOM 10 C UNL d 1 8.717 -10.311 -4.023 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 9.373 -5.211 -7.761 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 8.508 -4.152 -7.308 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 9.129 -2.740 -7.317 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 10.653 -2.495 -7.347 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 11.317 -1.801 -6.220 0.00 0.00 0.092 N ATOM 16 C UNL d 1 12.791 -1.776 -6.337 0.00 0.00 0.298 C ATOM 17 C UNL d 1 13.430 -3.172 -6.284 0.00 0.00 0.198 C ATOM 18 O UNL d 1 13.103 -3.856 -5.066 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 11.686 -3.915 -4.851 0.00 0.00 0.198 C ATOM 20 C UNL d 1 11.040 -2.516 -4.932 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 8.816 -7.728 -9.249 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 9.309 -8.906 -9.864 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 8.083 -6.965 -3.009 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 8.817 -6.347 -2.708 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 6.862 -6.877 -2.325 0.00 0.00 0.035 A ATOM 26 C UNL d 1 5.757 -7.671 -2.674 0.00 0.00 0.056 A ATOM 27 C UNL d 1 4.543 -7.549 -1.994 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 3.218 -8.554 -2.441 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 4.418 -6.617 -0.975 0.00 0.00 0.138 A ATOM 30 F UNL d 1 3.267 -6.489 -0.299 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 5.487 -5.791 -0.640 0.00 0.00 0.046 A ATOM 32 C UNL d 1 6.701 -5.914 -1.319 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: -6.5 1.689 3.019 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 8.939 -10.460 -5.065 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 8.619 -9.520 -2.917 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 8.937 -6.670 -6.886 0.00 0.00 0.103 C ATOM 4 C UNL d 1 8.830 -8.071 -4.843 0.00 0.00 0.042 C ATOM 5 C UNL d 1 8.921 -6.797 -5.490 0.00 0.00 0.057 C ATOM 6 C UNL d 1 8.767 -7.850 -7.622 0.00 0.00 0.103 C ATOM 7 C UNL d 1 8.897 -9.236 -5.605 0.00 0.00 0.075 C ATOM 8 C UNL d 1 8.829 -9.102 -6.975 0.00 0.00 0.072 C ATOM 9 C UNL d 1 8.579 -8.295 -3.477 0.00 0.00 0.142 C ATOM 10 C UNL d 1 8.841 -10.545 -3.732 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 9.040 -5.439 -7.514 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 10.075 -4.576 -7.005 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 9.924 -3.082 -7.355 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 8.551 -2.395 -7.525 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 8.178 -1.794 -8.826 0.00 0.00 0.092 N ATOM 16 C UNL d 1 6.738 -1.471 -8.927 0.00 0.00 0.298 C ATOM 17 C UNL d 1 5.830 -2.709 -8.865 0.00 0.00 0.198 C ATOM 18 O UNL d 1 6.139 -3.641 -9.909 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 7.527 -4.004 -9.908 0.00 0.00 0.198 C ATOM 20 C UNL d 1 8.439 -2.761 -9.941 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 8.530 -7.988 -8.964 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 9.386 -8.853 -9.690 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 8.097 -7.229 -2.695 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 8.828 -6.712 -2.237 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 6.799 -7.070 -2.188 0.00 0.00 0.035 A ATOM 26 C UNL d 1 5.769 -7.980 -2.485 0.00 0.00 0.056 A ATOM 27 C UNL d 1 4.479 -7.790 -1.988 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 3.250 -8.937 -2.362 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 4.201 -6.677 -1.209 0.00 0.00 0.138 A ATOM 30 F UNL d 1 2.972 -6.478 -0.710 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 5.194 -5.741 -0.936 0.00 0.00 0.046 A ATOM 32 C UNL d 1 6.485 -5.933 -1.432 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: -6.5 1.433 1.742 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 8.959 -10.331 -4.974 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 8.447 -9.172 -2.976 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 8.979 -6.769 -7.209 0.00 0.00 0.103 C ATOM 4 C UNL d 1 8.759 -7.938 -5.034 0.00 0.00 0.042 C ATOM 5 C UNL d 1 8.860 -6.741 -5.813 0.00 0.00 0.057 C ATOM 6 C UNL d 1 8.902 -8.030 -7.817 0.00 0.00 0.103 C ATOM 7 C UNL d 1 8.921 -9.177 -5.651 0.00 0.00 0.075 C ATOM 8 C UNL d 1 8.953 -9.198 -7.030 0.00 0.00 0.072 C ATOM 9 C UNL d 1 8.412 -8.020 -3.673 0.00 0.00 0.142 C ATOM 10 C UNL d 1 8.762 -10.271 -3.652 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 9.092 -5.612 -7.964 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 7.869 -5.155 -8.572 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 7.780 -3.636 -8.822 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 8.808 -2.866 -9.678 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 9.298 -1.540 -9.237 0.00 0.00 0.092 N ATOM 16 C UNL d 1 10.661 -1.231 -9.723 0.00 0.00 0.298 C ATOM 17 C UNL d 1 11.735 -2.179 -9.169 0.00 0.00 0.198 C ATOM 18 O UNL d 1 11.771 -2.156 -7.736 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 10.483 -2.427 -7.165 0.00 0.00 0.198 C ATOM 20 C UNL d 1 9.398 -1.493 -7.741 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 8.773 -8.325 -9.148 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 8.966 -9.674 -9.537 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 7.838 -6.893 -3.054 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 8.501 -6.156 -2.881 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 6.637 -6.844 -2.332 0.00 0.00 0.035 A ATOM 26 C UNL d 1 5.533 -7.643 -2.672 0.00 0.00 0.056 A ATOM 27 C UNL d 1 4.339 -7.561 -1.953 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 3.015 -8.571 -2.391 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 4.232 -6.663 -0.901 0.00 0.00 0.138 A ATOM 30 F UNL d 1 3.100 -6.573 -0.187 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 5.299 -5.832 -0.573 0.00 0.00 0.046 A ATOM 32 C UNL d 1 6.493 -5.915 -1.291 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: -6.1 4.368 7.978 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 6.535 -5.966 -9.554 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 6.923 -3.674 -9.113 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 8.987 -7.150 -6.351 0.00 0.00 0.103 C ATOM 4 C UNL d 1 7.916 -5.357 -7.686 0.00 0.00 0.042 C ATOM 5 C UNL d 1 8.672 -5.799 -6.554 0.00 0.00 0.057 C ATOM 6 C UNL d 1 8.601 -8.040 -7.362 0.00 0.00 0.103 C ATOM 7 C UNL d 1 7.351 -6.296 -8.546 0.00 0.00 0.075 C ATOM 8 C UNL d 1 7.734 -7.612 -8.387 0.00 0.00 0.072 C ATOM 9 C UNL d 1 7.742 -4.025 -8.102 0.00 0.00 0.142 C ATOM 10 C UNL d 1 6.321 -4.662 -9.767 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 9.707 -7.582 -5.247 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 9.146 -7.224 -3.970 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 7.999 -8.127 -3.473 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 6.570 -7.602 -3.215 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 6.048 -7.518 -1.833 0.00 0.00 0.092 N ATOM 16 C UNL d 1 4.870 -8.382 -1.600 0.00 0.00 0.298 C ATOM 17 C UNL d 1 3.646 -7.982 -2.438 0.00 0.00 0.198 C ATOM 18 O UNL d 1 3.249 -6.629 -2.179 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 4.335 -5.710 -2.358 0.00 0.00 0.198 C ATOM 20 C UNL d 1 5.574 -6.126 -1.539 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 8.963 -9.351 -7.524 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 8.870 -9.895 -8.829 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 8.584 -3.033 -7.563 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 8.080 -2.296 -7.099 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 9.910 -2.759 -7.927 0.00 0.00 0.035 A ATOM 26 C UNL d 1 10.991 -3.078 -7.088 0.00 0.00 0.056 A ATOM 27 C UNL d 1 12.302 -2.776 -7.461 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 13.600 -3.200 -6.412 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 12.541 -2.131 -8.666 0.00 0.00 0.138 A ATOM 30 F UNL d 1 13.792 -1.840 -9.052 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 11.483 -1.769 -9.493 0.00 0.00 0.046 A ATOM 32 C UNL d 1 10.172 -2.073 -9.121 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: -6.1 3.919 7.401 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 8.824 -8.742 -9.096 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 8.688 -6.429 -9.577 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 8.323 -8.065 -4.976 0.00 0.00 0.103 C ATOM 4 C UNL d 1 8.443 -7.198 -7.296 0.00 0.00 0.042 C ATOM 5 C UNL d 1 8.190 -7.017 -5.898 0.00 0.00 0.057 C ATOM 6 C UNL d 1 8.807 -9.280 -5.478 0.00 0.00 0.103 C ATOM 7 C UNL d 1 8.696 -8.476 -7.790 0.00 0.00 0.075 C ATOM 8 C UNL d 1 8.907 -9.481 -6.870 0.00 0.00 0.072 C ATOM 9 C UNL d 1 8.561 -6.179 -8.259 0.00 0.00 0.142 C ATOM 10 C UNL d 1 8.770 -7.704 -9.940 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 8.064 -7.896 -3.625 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 8.529 -6.655 -3.061 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 7.863 -6.238 -1.735 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 6.337 -6.059 -1.584 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 5.549 -7.035 -0.797 0.00 0.00 0.092 N ATOM 16 C UNL d 1 5.267 -8.286 -1.534 0.00 0.00 0.298 C ATOM 17 C UNL d 1 4.385 -8.077 -2.775 0.00 0.00 0.198 C ATOM 18 O UNL d 1 3.126 -7.483 -2.433 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 3.293 -6.265 -1.693 0.00 0.00 0.198 C ATOM 20 C UNL d 1 4.201 -6.468 -0.463 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 9.230 -10.380 -4.780 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 8.271 -11.054 -3.983 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 8.728 -4.852 -7.821 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 8.044 -4.221 -8.201 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 9.892 -4.276 -7.290 0.00 0.00 0.035 A ATOM 26 C UNL d 1 10.110 -4.184 -5.905 0.00 0.00 0.056 A ATOM 27 C UNL d 1 11.266 -3.586 -5.399 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 11.503 -3.511 -3.696 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 12.202 -3.055 -6.273 0.00 0.00 0.138 A ATOM 30 F UNL d 1 13.326 -2.486 -5.813 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 11.988 -3.097 -7.648 0.00 0.00 0.046 A ATOM 32 C UNL d 1 10.833 -3.697 -8.153 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: -6.1 1.819 2.679 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 8.436 -8.802 -8.781 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 9.124 -9.356 -6.586 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 7.832 -4.774 -7.735 0.00 0.00 0.103 C ATOM 4 C UNL d 1 8.551 -7.067 -7.124 0.00 0.00 0.042 C ATOM 5 C UNL d 1 8.416 -5.673 -6.830 0.00 0.00 0.057 C ATOM 6 C UNL d 1 7.302 -5.326 -8.908 0.00 0.00 0.103 C ATOM 7 C UNL d 1 8.225 -7.538 -8.394 0.00 0.00 0.075 C ATOM 8 C UNL d 1 7.576 -6.668 -9.245 0.00 0.00 0.072 C ATOM 9 C UNL d 1 8.906 -8.079 -6.214 0.00 0.00 0.142 C ATOM 10 C UNL d 1 8.920 -9.650 -7.866 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 7.713 -3.421 -7.458 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 8.562 -2.559 -8.241 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 9.458 -1.600 -7.432 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 10.998 -1.707 -7.413 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 11.758 -1.282 -6.216 0.00 0.00 0.092 N ATOM 16 C UNL d 1 13.189 -1.650 -6.272 0.00 0.00 0.298 C ATOM 17 C UNL d 1 13.427 -3.167 -6.290 0.00 0.00 0.198 C ATOM 18 O UNL d 1 12.861 -3.804 -5.136 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 11.471 -3.490 -4.982 0.00 0.00 0.198 C ATOM 20 C UNL d 1 11.227 -1.966 -4.992 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 6.501 -4.727 -9.843 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 5.170 -4.423 -9.461 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 8.863 -7.794 -4.836 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 9.775 -7.732 -4.416 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 7.779 -7.982 -3.966 0.00 0.00 0.035 A ATOM 26 C UNL d 1 6.839 -6.967 -3.721 0.00 0.00 0.056 A ATOM 27 C UNL d 1 5.780 -7.169 -2.833 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 4.640 -5.904 -2.574 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 5.665 -8.379 -2.166 0.00 0.00 0.138 A ATOM 30 F UNL d 1 4.651 -8.602 -1.318 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 6.608 -9.384 -2.363 0.00 0.00 0.046 A ATOM 32 C UNL d 1 7.665 -9.183 -3.252 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: -6.0 4.312 7.725 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 9.250 -8.408 -9.128 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 9.210 -6.081 -9.554 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 8.261 -7.833 -5.081 0.00 0.00 0.103 C ATOM 4 C UNL d 1 8.677 -6.906 -7.343 0.00 0.00 0.042 C ATOM 5 C UNL d 1 8.258 -6.758 -5.982 0.00 0.00 0.057 C ATOM 6 C UNL d 1 8.783 -9.043 -5.556 0.00 0.00 0.103 C ATOM 7 C UNL d 1 8.968 -8.175 -7.840 0.00 0.00 0.075 C ATOM 8 C UNL d 1 9.049 -9.208 -6.930 0.00 0.00 0.072 C ATOM 9 C UNL d 1 8.927 -5.865 -8.255 0.00 0.00 0.142 C ATOM 10 C UNL d 1 9.316 -7.347 -9.941 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 7.842 -7.695 -3.767 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 8.575 -6.731 -2.987 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 7.855 -6.215 -1.725 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 6.321 -6.072 -1.634 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 5.534 -7.012 -0.804 0.00 0.00 0.092 N ATOM 16 C UNL d 1 5.248 -8.293 -1.485 0.00 0.00 0.298 C ATOM 17 C UNL d 1 4.362 -8.135 -2.731 0.00 0.00 0.198 C ATOM 18 O UNL d 1 3.105 -7.525 -2.410 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 3.277 -6.277 -1.723 0.00 0.00 0.198 C ATOM 20 C UNL d 1 4.189 -6.429 -0.488 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 9.102 -10.168 -4.843 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 8.481 -10.336 -3.580 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 9.061 -4.553 -7.762 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 8.300 -3.951 -8.028 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 10.239 -3.927 -7.329 0.00 0.00 0.035 A ATOM 26 C UNL d 1 11.201 -3.448 -8.234 0.00 0.00 0.056 A ATOM 27 C UNL d 1 12.378 -2.850 -7.780 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 13.523 -2.260 -8.922 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 12.613 -2.745 -6.417 0.00 0.00 0.138 A ATOM 30 F UNL d 1 13.729 -2.164 -5.955 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 11.693 -3.249 -5.502 0.00 0.00 0.046 A ATOM 32 C UNL d 1 10.515 -3.847 -5.957 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 8 REMARK VINA RESULT: -5.7 4.074 7.667 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 10.137 -2.712 -8.151 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 8.734 -3.647 -9.811 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 9.734 -6.100 -5.693 0.00 0.00 0.103 C ATOM 4 C UNL d 1 9.249 -4.919 -7.818 0.00 0.00 0.042 C ATOM 5 C UNL d 1 9.207 -6.088 -6.992 0.00 0.00 0.057 C ATOM 6 C UNL d 1 10.225 -4.881 -5.207 0.00 0.00 0.103 C ATOM 7 C UNL d 1 9.952 -3.796 -7.387 0.00 0.00 0.075 C ATOM 8 C UNL d 1 10.393 -3.788 -6.080 0.00 0.00 0.072 C ATOM 9 C UNL d 1 8.559 -4.730 -9.029 0.00 0.00 0.142 C ATOM 10 C UNL d 1 9.551 -2.705 -9.354 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 9.708 -7.235 -4.897 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 8.883 -7.140 -3.721 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 7.926 -8.326 -3.485 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 6.587 -8.186 -2.730 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 5.888 -6.881 -2.692 0.00 0.00 0.092 N ATOM 16 C UNL d 1 5.914 -6.245 -1.357 0.00 0.00 0.298 C ATOM 17 C UNL d 1 5.165 -7.050 -0.284 0.00 0.00 0.198 C ATOM 18 O UNL d 1 3.791 -7.253 -0.641 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 3.659 -7.851 -1.937 0.00 0.00 0.198 C ATOM 20 C UNL d 1 4.434 -7.059 -3.011 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 10.589 -4.562 -3.925 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 11.295 -3.349 -3.733 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 7.515 -5.617 -9.357 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 7.834 -6.444 -9.833 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 6.150 -5.316 -9.461 0.00 0.00 0.035 A ATOM 26 C UNL d 1 5.665 -4.006 -9.308 0.00 0.00 0.056 A ATOM 27 C UNL d 1 4.298 -3.733 -9.392 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 3.747 -2.111 -9.218 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 3.403 -4.770 -9.607 0.00 0.00 0.138 A ATOM 30 F UNL d 1 2.087 -4.532 -9.704 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 3.857 -6.081 -9.720 0.00 0.00 0.046 A ATOM 32 C UNL d 1 5.223 -6.353 -9.638 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 9 REMARK VINA RESULT: -5.5 4.141 7.273 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 9.316 -9.743 -8.431 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 9.026 -7.829 -9.792 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 7.838 -7.740 -5.042 0.00 0.00 0.103 C ATOM 4 C UNL d 1 8.371 -7.758 -7.464 0.00 0.00 0.042 C ATOM 5 C UNL d 1 7.794 -7.140 -6.309 0.00 0.00 0.057 C ATOM 6 C UNL d 1 8.558 -8.938 -4.944 0.00 0.00 0.103 C ATOM 7 C UNL d 1 8.872 -9.055 -7.372 0.00 0.00 0.075 C ATOM 8 C UNL d 1 8.987 -9.602 -6.112 0.00 0.00 0.072 C ATOM 9 C UNL d 1 8.582 -7.152 -8.715 0.00 0.00 0.142 C ATOM 10 C UNL d 1 9.333 -9.108 -9.610 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 7.268 -7.149 -3.925 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 8.140 -7.022 -2.786 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 7.689 -6.007 -1.717 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 6.250 -5.959 -1.160 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 5.375 -7.150 -1.258 0.00 0.00 0.092 N ATOM 16 C UNL d 1 4.426 -7.085 -2.390 0.00 0.00 0.298 C ATOM 17 C UNL d 1 3.409 -5.940 -2.268 0.00 0.00 0.198 C ATOM 18 O UNL d 1 2.639 -6.045 -1.064 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 3.475 -6.134 0.099 0.00 0.00 0.198 C ATOM 20 C UNL d 1 4.515 -7.266 -0.035 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 8.939 -9.610 -3.814 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 8.782 -11.019 -3.810 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 8.494 -5.749 -8.810 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 9.313 -5.278 -8.465 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 7.328 -4.980 -8.932 0.00 0.00 0.035 A ATOM 26 C UNL d 1 7.265 -3.650 -8.484 0.00 0.00 0.056 A ATOM 27 C UNL d 1 6.085 -2.911 -8.596 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 6.055 -1.278 -8.051 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 4.953 -3.503 -9.136 0.00 0.00 0.138 A ATOM 30 F UNL d 1 3.812 -2.811 -9.265 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 4.981 -4.831 -9.548 0.00 0.00 0.046 A ATOM 32 C UNL d 1 6.160 -5.570 -9.438 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL