MODEL 1 REMARK VINA RESULT: -8.0 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 -14.653 22.175 -24.470 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -17.018 22.160 -24.399 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -14.629 21.654 -28.643 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -15.879 21.966 -26.525 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -15.829 21.876 -27.952 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -13.489 21.433 -27.858 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -14.694 21.974 -25.793 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -13.530 21.673 -26.469 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -17.040 21.958 -25.730 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -15.824 22.303 -23.834 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -14.575 21.580 -30.026 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -15.450 20.604 -30.622 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -16.099 21.023 -31.957 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -17.582 20.752 -32.289 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -18.588 21.825 -32.124 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -18.923 22.098 -30.709 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -19.590 20.910 -30.000 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -20.798 20.512 -30.662 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -20.582 20.242 -32.053 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -19.886 21.424 -32.760 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 -12.257 20.986 -28.255 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -11.208 21.038 -27.303 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -18.255 21.550 -26.314 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -18.506 22.091 -27.123 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -19.280 20.811 -25.706 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -20.301 21.428 -24.963 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -21.298 20.670 -24.347 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -22.541 21.467 -23.461 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -21.271 19.287 -24.449 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -22.224 18.537 -23.877 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -20.247 18.652 -25.145 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -19.250 19.410 -25.762 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: -8.0 2.444 3.301 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 -14.804 19.968 -25.477 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -16.633 19.086 -24.264 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -17.332 21.475 -28.480 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -17.029 20.311 -26.312 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -17.861 20.913 -27.310 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -15.950 21.337 -28.670 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -15.644 20.400 -26.426 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -15.135 20.878 -27.615 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -17.464 19.527 -25.228 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -15.343 19.365 -24.411 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -18.134 22.071 -29.441 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -19.001 21.173 -30.159 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -19.073 21.399 -31.683 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -19.710 22.654 -32.316 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -20.732 23.424 -31.572 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -22.002 23.579 -32.314 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -21.856 24.393 -33.609 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -21.343 25.707 -33.350 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -20.115 25.665 -32.611 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -20.253 24.824 -31.325 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 -15.218 21.593 -29.798 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -15.348 20.684 -30.878 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -18.783 19.034 -25.237 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -18.929 18.308 -25.917 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -19.928 19.671 -24.737 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -21.214 19.134 -24.915 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -22.342 19.798 -24.428 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -23.899 19.096 -24.652 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -22.196 21.015 -23.780 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -23.262 21.666 -23.293 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -20.936 21.586 -23.629 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -19.808 20.921 -24.114 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: -8.0 3.083 6.341 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 -13.666 21.275 -32.005 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -12.398 21.577 -30.030 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -17.133 20.350 -29.814 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -14.750 21.029 -29.876 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -15.971 20.793 -29.167 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -17.015 20.059 -31.180 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -14.735 20.953 -31.267 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -15.855 20.437 -31.885 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -13.484 21.250 -29.303 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -12.550 21.617 -31.349 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -18.321 20.135 -29.133 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -18.271 20.395 -27.717 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -18.624 19.198 -26.811 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -19.921 19.131 -25.977 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -19.861 19.215 -24.500 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -21.103 18.759 -23.839 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -22.324 19.631 -24.167 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -22.111 20.999 -23.793 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -20.911 21.531 -24.372 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -19.689 20.640 -24.066 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 -17.912 19.419 -31.993 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -17.397 18.760 -33.137 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -13.298 20.950 -27.940 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -12.642 20.204 -27.786 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -14.161 21.262 -26.879 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -14.730 20.266 -26.067 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -15.604 20.598 -25.031 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -16.266 19.349 -24.048 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -15.935 21.928 -24.812 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -16.763 22.274 -23.816 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -15.415 22.927 -25.629 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -14.540 22.594 -26.664 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: -7.9 2.020 2.800 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 -14.669 19.976 -25.415 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -16.507 19.089 -24.217 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -17.175 21.481 -28.437 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -16.889 20.315 -26.268 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -17.713 20.916 -27.272 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -15.792 21.346 -28.615 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -15.502 20.407 -26.370 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -14.984 20.887 -27.554 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -17.331 19.529 -25.188 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -15.216 19.371 -24.353 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -17.970 22.077 -29.404 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -18.811 21.175 -30.148 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -18.967 21.498 -31.647 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -19.814 20.636 -32.608 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -21.120 21.133 -33.097 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -22.010 21.601 -32.012 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -22.427 20.484 -31.042 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -23.099 19.417 -31.724 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -22.320 18.905 -32.814 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -21.877 20.030 -33.774 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 -15.050 21.604 -29.737 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -15.245 20.755 -30.855 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -18.649 19.034 -25.209 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -18.784 18.297 -25.879 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -19.802 19.677 -24.736 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -21.084 19.130 -24.915 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -22.220 19.799 -24.457 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -23.771 19.086 -24.681 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -22.086 21.032 -23.835 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -23.161 21.689 -23.375 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -20.831 21.612 -23.683 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -19.694 20.942 -24.141 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: -7.9 3.589 6.319 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 -14.797 21.252 -29.853 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -16.953 20.875 -30.750 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -16.345 21.827 -25.986 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -16.693 21.283 -28.380 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -17.171 21.400 -27.035 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -15.047 22.222 -26.335 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -15.337 21.461 -28.647 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -14.552 21.960 -27.629 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -17.480 21.088 -29.529 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -15.629 20.924 -30.848 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -16.801 21.926 -24.681 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -17.565 20.800 -24.211 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -18.995 21.122 -23.734 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -20.159 21.411 -24.707 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -20.684 20.335 -25.577 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -22.053 20.600 -26.070 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -23.103 20.657 -24.950 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -23.141 19.436 -24.200 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -21.848 19.080 -23.693 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -20.787 19.049 -24.813 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 -14.120 22.872 -25.564 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -12.761 22.508 -25.735 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -18.870 21.297 -29.439 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -19.296 20.799 -28.676 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -19.725 21.749 -30.455 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -19.645 23.055 -30.967 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -20.522 23.491 -31.962 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -20.378 25.093 -32.575 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -21.502 22.631 -32.437 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -22.348 23.021 -33.401 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -21.626 21.347 -31.916 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -20.748 20.911 -30.922 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: -7.8 1.910 5.449 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 -18.734 20.661 -31.984 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -19.986 20.707 -29.977 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -15.105 21.093 -29.904 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -17.572 20.842 -29.890 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -16.311 20.901 -29.214 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -15.204 21.316 -31.283 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -17.607 20.834 -31.282 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -16.430 21.106 -31.948 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -18.842 20.881 -29.287 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -19.875 20.561 -31.292 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -13.882 21.136 -29.253 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -13.925 21.621 -27.898 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -13.437 20.628 -26.823 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -14.397 19.736 -26.008 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -14.435 19.841 -24.531 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -15.710 19.372 -23.946 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -16.921 20.218 -24.366 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -16.756 21.594 -23.998 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -15.531 22.139 -24.505 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -14.316 21.274 -24.107 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 -14.229 21.739 -32.148 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -13.464 20.742 -32.803 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -18.939 21.292 -27.943 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -18.287 22.018 -27.704 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -19.507 20.577 -26.879 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -20.248 21.213 -25.869 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -20.785 20.483 -24.806 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -21.702 21.299 -23.598 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -20.567 19.116 -24.733 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -21.082 18.391 -23.729 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -19.802 18.471 -25.700 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -19.266 19.200 -26.763 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: -7.7 4.039 8.087 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 -20.075 20.555 -28.907 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -18.300 21.188 -30.338 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -17.540 20.481 -25.553 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -17.892 20.907 -27.970 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -17.082 20.954 -26.790 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -18.803 19.874 -25.546 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -19.224 20.511 -27.875 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -19.640 19.971 -26.676 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -17.458 21.139 -29.288 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -19.581 20.936 -30.091 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -16.763 20.539 -24.406 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -15.897 21.685 -24.310 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -14.513 21.419 -23.685 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -13.210 21.393 -24.512 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -12.845 20.184 -25.286 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -11.419 20.149 -25.675 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -11.020 21.283 -26.631 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -11.798 21.256 -27.835 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -13.206 21.267 -27.562 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -13.603 20.145 -26.579 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 -19.391 19.147 -24.545 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -20.807 19.135 -24.495 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -16.075 21.146 -29.552 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -15.579 21.857 -29.043 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -15.423 20.595 -30.665 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -15.814 19.365 -31.221 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -15.136 18.825 -32.315 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -15.659 17.324 -32.978 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -14.047 19.498 -32.848 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -13.386 19.006 -33.906 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -13.616 20.697 -32.288 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -14.295 21.238 -31.195 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 8 REMARK VINA RESULT: -7.7 1.347 1.538 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 -14.306 21.913 -24.722 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -16.323 20.938 -23.963 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -15.307 21.211 -28.745 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -15.889 21.105 -26.338 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -16.231 20.963 -27.720 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -14.000 21.520 -28.346 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -14.651 21.638 -25.986 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -13.722 21.800 -26.993 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -16.655 20.669 -25.241 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -15.182 21.588 -23.764 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -15.641 21.088 -30.085 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -16.560 20.023 -30.393 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -17.203 20.086 -31.793 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -18.490 20.886 -32.089 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -19.116 21.705 -31.028 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -20.256 21.033 -30.367 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -21.436 20.763 -31.313 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -21.930 21.975 -31.898 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -20.889 22.715 -32.551 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -19.691 22.962 -31.611 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 -12.871 21.593 -29.118 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -11.641 21.248 -28.505 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -17.712 19.769 -25.472 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -17.424 18.934 -25.953 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -19.085 20.059 -25.478 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -19.850 20.055 -24.300 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -21.220 20.325 -24.333 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -22.118 20.328 -22.864 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -21.839 20.578 -25.548 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -23.151 20.851 -25.606 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -21.109 20.546 -26.732 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -19.740 20.278 -26.698 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 9 REMARK VINA RESULT: -7.6 1.895 2.580 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 -11.995 21.787 -25.416 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -13.345 21.647 -23.478 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -15.363 21.936 -27.929 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -14.384 21.848 -25.653 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -15.503 21.988 -26.535 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -14.082 21.648 -28.417 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -13.095 21.797 -26.179 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -12.973 21.662 -27.546 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -14.441 21.659 -24.260 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -12.171 21.756 -24.090 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -16.443 22.086 -28.786 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -17.711 21.659 -28.254 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -18.477 20.631 -29.112 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -19.696 21.007 -29.981 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -19.534 21.218 -31.437 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -19.937 22.571 -31.880 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -21.431 22.860 -31.671 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -22.253 21.914 -32.367 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -21.924 20.562 -32.019 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -20.418 20.279 -32.202 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 -13.712 21.330 -29.697 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -12.326 21.348 -29.997 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -15.669 21.291 -23.678 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -15.628 21.227 -22.675 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -16.747 20.652 -24.308 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -18.047 21.183 -24.276 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -19.109 20.517 -24.891 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -20.684 21.212 -24.845 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -18.884 19.303 -25.523 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -19.885 18.650 -26.131 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -17.613 18.738 -25.531 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -16.551 19.405 -24.918 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL