MODEL 1 REMARK VINA RESULT: -9.2 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 -5.214 -2.946 6.932 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -4.543 -2.158 4.804 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -9.274 -2.890 5.836 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -6.887 -2.562 5.251 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -8.270 -2.639 4.890 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -8.864 -2.972 7.174 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -6.496 -2.879 6.550 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -7.492 -3.042 7.490 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -5.838 -2.097 4.437 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -4.287 -2.622 6.022 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -10.612 -2.980 5.486 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -11.012 -4.239 4.913 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -11.087 -5.422 5.898 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -10.011 -6.527 5.966 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -10.109 -7.715 5.088 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -11.401 -8.424 5.208 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -11.639 -9.026 6.601 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -10.603 -9.950 6.960 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -9.301 -9.359 6.856 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -9.071 -8.730 5.466 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 -9.642 -2.992 8.300 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -9.582 -4.152 9.112 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -6.158 -1.379 3.269 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -6.499 -0.452 3.455 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -6.428 -1.908 1.998 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -5.616 -2.896 1.417 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -5.891 -3.392 0.141 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -4.881 -4.615 -0.528 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -6.967 -2.887 -0.574 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -7.260 -3.355 -1.796 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -7.761 -1.879 -0.035 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -7.487 -1.385 1.242 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: -8.6 1.319 1.756 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 -5.276 -2.922 7.213 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -4.326 -2.462 5.095 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -9.178 -2.813 5.651 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -6.725 -2.685 5.312 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -8.063 -2.742 4.805 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -8.924 -2.734 7.027 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -6.500 -2.843 6.678 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -7.602 -2.829 7.508 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -5.566 -2.387 4.574 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -4.236 -2.770 6.384 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -10.473 -2.883 5.161 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -11.060 -4.198 5.166 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -10.128 -5.338 5.624 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -10.291 -6.797 5.146 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -11.145 -7.737 5.907 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -10.862 -7.739 7.359 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -9.447 -8.229 7.703 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -9.216 -9.558 7.215 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -9.485 -9.665 5.810 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -10.895 -9.147 5.460 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 -9.820 -2.563 8.048 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -9.986 -3.640 8.955 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -5.709 -1.818 3.293 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -6.560 -1.294 3.186 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -5.057 -2.211 2.115 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -5.667 -3.061 1.177 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -4.989 -3.457 0.022 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -5.779 -4.485 -1.112 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -3.689 -3.026 -0.193 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -3.021 -3.383 -1.300 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -3.050 -2.218 0.743 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -3.728 -1.820 1.897 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: -8.2 4.026 7.396 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 -4.767 -2.698 6.237 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -6.915 -2.807 7.224 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -6.366 -1.506 2.536 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -6.686 -2.102 4.921 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -7.182 -1.612 3.671 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -5.057 -1.990 2.660 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -5.323 -2.354 5.069 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -4.546 -2.327 3.930 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -7.458 -2.460 6.041 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -5.589 -2.868 7.280 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -6.841 -1.018 1.328 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -7.855 -1.824 0.697 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -7.452 -2.462 -0.647 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -6.168 -3.301 -0.826 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -5.482 -3.339 -2.137 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -5.401 -4.698 -2.714 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -4.556 -5.668 -1.874 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -3.216 -5.188 -1.705 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -3.187 -3.860 -1.166 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -4.058 -2.892 -1.994 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 -4.134 -2.206 1.673 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -2.785 -1.875 1.959 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -8.845 -2.634 5.877 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -9.379 -1.822 6.137 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -9.542 -3.848 5.796 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -9.129 -4.990 6.501 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -9.825 -6.195 6.387 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -9.295 -7.567 7.283 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -10.927 -6.274 5.549 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -11.619 -7.416 5.431 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -11.330 -5.167 4.809 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -10.635 -3.962 4.924 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: -8.1 1.487 1.893 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 -4.885 -2.712 6.439 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -4.201 -2.276 4.215 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -8.948 -2.652 5.358 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -6.555 -2.513 4.724 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -7.943 -2.586 4.382 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -8.530 -2.551 6.692 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -6.166 -2.649 6.055 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -7.159 -2.630 7.011 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -5.496 -2.217 3.847 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -3.954 -2.565 5.488 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -10.292 -2.738 5.029 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -10.896 -4.027 5.249 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -9.910 -5.193 5.458 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -10.365 -6.617 5.845 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -10.841 -6.898 7.218 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -9.855 -7.636 8.037 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -9.551 -9.044 7.502 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -10.736 -9.846 7.423 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -11.767 -9.202 6.660 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -12.054 -7.778 7.180 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 -9.298 -2.371 7.811 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -9.551 -3.510 8.617 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -5.797 -1.668 2.586 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -6.590 -1.051 2.602 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -5.408 -2.164 1.333 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -4.760 -1.356 0.383 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -4.403 -1.865 -0.867 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -3.593 -0.847 -1.996 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -4.711 -3.179 -1.187 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -4.368 -3.695 -2.376 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -5.389 -3.985 -0.278 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -5.745 -3.476 0.973 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: -8.0 4.292 7.760 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 -4.358 -2.585 6.049 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -6.475 -2.856 7.072 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -6.103 -1.391 2.414 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -6.336 -2.073 4.786 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -6.888 -1.580 3.560 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -4.764 -1.796 2.500 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -4.958 -2.243 4.902 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -4.208 -2.136 3.750 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -7.062 -2.510 5.909 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -5.147 -2.835 7.101 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -6.632 -0.900 1.230 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -7.710 -1.675 0.673 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -7.373 -2.447 -0.619 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -6.070 -3.256 -0.796 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -5.364 -3.251 -2.097 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -5.332 -4.579 -2.748 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -4.543 -5.629 -1.951 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -3.187 -5.219 -1.736 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -3.110 -3.925 -1.123 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -3.925 -2.875 -1.908 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 -3.849 -1.926 1.490 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -2.482 -1.762 1.825 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -8.439 -2.766 5.766 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -8.934 -2.021 5.305 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -9.212 -3.677 6.501 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -9.357 -5.017 6.103 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -10.149 -5.901 6.838 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -10.286 -7.540 6.326 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -10.822 -5.448 7.962 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -11.579 -6.280 8.692 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -10.726 -4.115 8.351 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -9.932 -3.231 7.618 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: -7.9 4.312 7.619 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 -8.870 -2.165 4.262 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -8.955 -1.668 1.950 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -4.697 -1.657 4.369 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -6.837 -1.593 3.118 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -5.430 -1.346 3.215 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -5.395 -2.310 5.394 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -7.539 -2.027 4.241 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -6.800 -2.409 5.341 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -7.614 -1.533 1.947 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -9.527 -1.936 3.118 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -3.338 -1.405 4.471 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -2.501 -2.201 3.611 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -1.896 -1.458 2.403 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -2.433 -1.618 0.965 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -1.569 -2.195 -0.091 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -0.553 -1.246 -0.596 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -1.158 -0.022 -1.299 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -1.981 -0.405 -2.408 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -2.993 -1.346 -2.023 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -2.389 -2.562 -1.292 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 -4.890 -2.911 6.516 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -5.684 -2.870 7.690 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -6.958 -1.506 0.702 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -7.036 -0.619 0.233 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -6.592 -2.607 -0.086 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -7.297 -2.953 -1.251 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -6.928 -4.067 -2.008 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -7.807 -4.447 -3.439 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -5.866 -4.857 -1.594 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -5.485 -5.925 -2.309 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -5.179 -4.557 -0.421 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -5.547 -3.442 0.334 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: -7.9 3.896 7.313 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 -7.011 -3.256 7.570 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -9.251 -4.000 7.412 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -7.107 -1.671 3.676 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -8.251 -2.801 5.564 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -8.270 -2.173 4.277 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -5.905 -1.895 4.359 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -7.077 -2.797 6.314 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -5.924 -2.378 5.684 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -9.300 -3.532 6.149 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -8.121 -3.801 8.081 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -7.126 -1.050 2.437 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -7.295 -1.932 1.311 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -5.990 -2.428 0.657 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -5.959 -3.538 -0.417 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -5.307 -3.290 -1.722 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -5.104 -4.522 -2.516 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -4.143 -5.522 -1.854 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -2.854 -4.939 -1.621 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -2.946 -3.720 -0.871 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -3.932 -2.726 -1.520 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 -4.625 -1.710 3.910 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -3.576 -1.863 4.851 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -10.372 -3.946 5.335 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -11.097 -3.254 5.254 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -10.713 -5.261 4.989 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -10.010 -6.368 5.494 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -10.354 -7.668 5.118 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -9.478 -8.998 5.774 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -11.388 -7.871 4.216 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -11.745 -9.110 3.848 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -12.071 -6.788 3.672 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -11.729 -5.488 4.049 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 8 REMARK VINA RESULT: -7.9 4.146 7.838 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 -5.349 -2.833 6.864 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -7.617 -3.162 7.452 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -6.384 -1.539 3.000 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -7.056 -2.302 5.261 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -7.370 -1.775 3.967 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -5.080 -1.931 3.330 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -5.724 -2.460 5.634 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -4.767 -2.306 4.653 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -7.976 -2.784 6.209 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -6.321 -3.127 7.737 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -6.683 -1.014 1.752 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -7.325 -1.928 0.841 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -6.387 -2.636 -0.157 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -5.195 -1.927 -0.836 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -4.448 -2.602 -1.921 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -3.580 -3.698 -1.437 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -2.451 -3.217 -0.512 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -1.612 -2.254 -1.162 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -2.368 -1.154 -1.687 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -3.519 -1.637 -2.593 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 -3.985 -2.016 2.511 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -2.710 -2.030 3.129 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -9.296 -3.051 5.795 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -9.916 -2.270 5.926 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -9.891 -4.309 5.624 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -9.374 -5.464 6.234 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -9.970 -6.711 6.031 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -9.315 -8.099 6.811 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -11.074 -6.815 5.198 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -11.672 -7.999 4.996 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -11.579 -5.691 4.551 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -10.984 -4.445 4.756 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 9 REMARK VINA RESULT: -7.8 2.542 3.690 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 -9.935 -2.168 4.084 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -7.634 -1.826 3.646 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -9.126 -3.750 7.895 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -8.331 -2.725 5.782 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -8.104 -3.188 7.118 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -10.366 -3.920 7.265 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -9.627 -2.697 5.274 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -10.610 -3.326 6.010 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -7.344 -2.361 4.848 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -8.921 -1.714 3.336 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -8.912 -4.186 9.193 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -8.252 -5.461 9.311 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -9.185 -6.687 9.366 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -9.273 -7.726 8.227 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -10.008 -7.404 6.983 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -11.354 -8.014 6.927 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -11.327 -9.550 6.904 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -10.579 -10.047 5.786 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -9.256 -9.495 5.741 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -9.281 -7.953 5.792 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 -11.454 -4.626 7.707 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -11.914 -4.357 9.020 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -6.008 -2.728 5.100 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -5.827 -2.924 6.069 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -4.893 -2.471 4.289 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -3.642 -2.133 4.832 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -2.551 -1.859 4.005 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -1.030 -1.466 4.711 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -2.708 -1.898 2.627 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -1.673 -1.650 1.811 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -3.947 -2.189 2.067 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -5.037 -2.465 2.894 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL