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 -3.045 -1.703 7.719 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -4.362 -3.340 8.807 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -0.937 -4.627 5.553 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -2.722 -4.017 7.162 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -2.042 -4.974 6.344 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -0.473 -3.310 5.673 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -2.377 -2.670 7.077 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -1.241 -2.350 6.364 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -3.680 -4.300 8.153 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -4.043 -2.082 8.527 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -0.286 -5.548 4.748 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 0.964 -6.040 5.267 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 0.855 -7.223 6.249 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 1.834 -8.417 6.238 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 3.097 -8.349 7.007 0.00 0.00 0.092 N ATOM 16 C UNL d 1 4.105 -7.456 6.397 0.00 0.00 0.298 C ATOM 17 C UNL d 1 4.586 -7.932 5.018 0.00 0.00 0.198 C ATOM 18 O UNL d 1 5.155 -9.247 5.083 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 4.256 -10.189 5.683 0.00 0.00 0.198 C ATOM 20 C UNL d 1 3.750 -9.698 7.056 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 0.692 -2.772 5.195 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 0.703 -1.381 4.921 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -3.811 -5.626 8.607 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -3.424 -6.302 7.970 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -4.713 -6.107 9.567 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -4.306 -6.957 10.609 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -5.226 -7.442 11.541 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -4.682 -8.466 12.813 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -6.565 -7.100 11.424 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -7.467 -7.542 12.312 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -6.998 -6.293 10.376 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -6.077 -5.807 9.446 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: -9.1 4.671 8.882 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 -0.878 -1.537 6.423 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 0.761 -2.544 5.046 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -2.730 -5.237 7.176 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -0.910 -3.920 6.126 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -1.517 -5.169 6.476 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -3.368 -4.017 7.438 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -1.454 -2.731 6.607 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -2.687 -2.802 7.221 0.00 0.00 0.072 C ATOM 9 C UNL d 1 0.168 -3.738 5.241 0.00 0.00 0.142 C ATOM 10 C UNL d 1 0.236 -1.503 5.682 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -3.312 -6.444 7.529 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -3.643 -6.581 8.924 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -5.092 -7.018 9.222 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -6.061 -6.178 10.082 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -6.844 -6.821 11.161 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -7.503 -5.851 12.062 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -6.512 -4.981 12.850 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -5.627 -5.779 13.646 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -4.950 -6.771 12.862 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -5.943 -7.627 12.049 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 -4.639 -3.806 7.902 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -4.792 -2.926 9.003 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 0.534 -4.801 4.394 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -0.229 -5.141 3.834 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 1.645 -5.647 4.528 0.00 0.00 0.035 A ATOM 26 C UNL d 1 2.770 -5.532 3.695 0.00 0.00 0.056 A ATOM 27 C UNL d 1 3.856 -6.400 3.832 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 5.224 -6.214 2.803 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 3.814 -7.404 4.788 0.00 0.00 0.138 A ATOM 30 F UNL d 1 4.848 -8.243 4.948 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 2.693 -7.563 5.596 0.00 0.00 0.046 A ATOM 32 C UNL d 1 1.609 -6.694 5.460 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: -9.1 4.321 8.722 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 -0.830 -1.571 6.306 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 0.804 -2.592 4.933 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -2.691 -5.259 7.090 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -0.869 -3.956 6.027 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -1.479 -5.200 6.387 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -3.325 -4.036 7.345 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -1.409 -2.762 6.499 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -2.641 -2.824 7.116 0.00 0.00 0.072 C ATOM 9 C UNL d 1 0.208 -3.783 5.139 0.00 0.00 0.142 C ATOM 10 C UNL d 1 0.282 -1.545 5.562 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -3.275 -6.462 7.453 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -3.593 -6.592 8.852 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -5.036 -7.034 9.166 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -5.995 -6.203 10.045 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -6.783 -6.861 11.113 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -7.500 -5.904 11.982 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -6.563 -4.987 12.784 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -5.671 -5.742 13.614 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -4.938 -6.719 12.862 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -5.877 -7.622 12.035 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 -4.594 -3.818 7.809 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -4.739 -2.967 8.934 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 0.569 -4.854 4.298 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -0.203 -5.216 3.766 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 1.698 -5.677 4.415 0.00 0.00 0.035 A ATOM 26 C UNL d 1 1.832 -6.611 5.457 0.00 0.00 0.056 A ATOM 27 C UNL d 1 2.975 -7.404 5.567 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 3.092 -8.549 6.848 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 4.004 -7.256 4.649 0.00 0.00 0.138 A ATOM 30 F UNL d 1 5.107 -8.014 4.725 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 3.911 -6.309 3.633 0.00 0.00 0.046 A ATOM 32 C UNL d 1 2.767 -5.517 3.522 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: -9.0 2.539 3.705 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 0.317 -1.409 5.600 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -1.462 -2.783 6.340 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 2.257 -4.656 3.764 0.00 0.00 0.103 C ATOM 4 C UNL d 1 0.326 -3.739 5.019 0.00 0.00 0.042 C ATOM 5 C UNL d 1 0.973 -4.800 4.309 0.00 0.00 0.057 C ATOM 6 C UNL d 1 2.915 -3.448 4.028 0.00 0.00 0.103 C ATOM 7 C UNL d 1 0.915 -2.478 5.060 0.00 0.00 0.075 C ATOM 8 C UNL d 1 2.209 -2.368 4.596 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -0.846 -3.848 5.791 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -0.874 -1.603 6.181 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 2.881 -5.677 3.063 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 4.178 -6.058 3.560 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 4.642 -7.478 3.180 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 4.512 -8.686 4.133 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 3.202 -9.019 4.736 0.00 0.00 0.092 N ATOM 16 C UNL d 1 2.864 -8.174 5.901 0.00 0.00 0.298 C ATOM 17 C UNL d 1 3.825 -8.355 7.086 0.00 0.00 0.198 C ATOM 18 O UNL d 1 3.859 -9.716 7.534 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 4.161 -10.623 6.465 0.00 0.00 0.198 C ATOM 20 C UNL d 1 3.214 -10.423 5.264 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 4.229 -3.130 3.809 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 4.530 -2.360 2.658 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -1.299 -5.130 6.154 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -0.930 -5.860 5.570 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -2.438 -5.443 6.911 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -3.154 -4.460 7.614 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -4.272 -4.797 8.380 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -5.133 -3.560 9.212 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -4.669 -6.123 8.467 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -5.746 -6.472 9.186 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -3.950 -7.119 7.812 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -2.834 -6.781 7.045 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: -8.9 4.379 8.971 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 4.244 -1.687 2.782 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 5.067 -3.813 2.147 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 1.032 -3.397 4.890 0.00 0.00 0.103 C ATOM 4 C UNL d 1 3.104 -3.656 3.552 0.00 0.00 0.042 C ATOM 5 C UNL d 1 2.047 -4.200 4.351 0.00 0.00 0.057 C ATOM 6 C UNL d 1 1.051 -2.042 4.531 0.00 0.00 0.103 C ATOM 7 C UNL d 1 3.219 -2.275 3.411 0.00 0.00 0.075 C ATOM 8 C UNL d 1 2.174 -1.501 3.872 0.00 0.00 0.072 C ATOM 9 C UNL d 1 4.028 -4.387 2.785 0.00 0.00 0.142 C ATOM 10 C UNL d 1 5.152 -2.489 2.211 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 0.017 -3.919 5.675 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -0.849 -4.861 5.013 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -2.324 -4.430 4.887 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -3.299 -4.418 6.084 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -2.796 -4.662 7.455 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -3.761 -5.386 8.310 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -5.055 -4.599 8.570 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -4.787 -3.336 9.193 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -3.840 -2.561 8.445 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -2.552 -3.361 8.159 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 0.081 -1.097 4.732 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -0.163 -0.688 6.067 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 3.766 -5.746 2.525 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 3.075 -5.885 1.808 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 4.029 -6.835 3.369 0.00 0.00 0.035 A ATOM 26 C UNL d 1 3.385 -6.986 4.608 0.00 0.00 0.056 A ATOM 27 C UNL d 1 3.679 -8.067 5.442 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 2.854 -8.225 6.945 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 4.636 -8.992 5.054 0.00 0.00 0.138 A ATOM 30 F UNL d 1 4.928 -10.045 5.831 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 5.316 -8.840 3.850 0.00 0.00 0.046 A ATOM 32 C UNL d 1 5.021 -7.761 3.015 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: -8.8 2.312 3.065 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 -3.330 -1.727 8.001 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -4.665 -3.458 8.907 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -1.163 -4.439 5.628 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -2.986 -3.981 7.245 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -2.283 -4.859 6.359 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -0.707 -3.138 5.877 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -2.645 -2.631 7.290 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -1.494 -2.246 6.634 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -3.964 -4.354 8.184 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -4.344 -2.179 8.749 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -0.490 -5.283 4.759 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 0.635 -5.979 5.328 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 1.962 -5.838 4.554 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 2.248 -4.669 3.587 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 3.411 -4.728 2.674 0.00 0.00 0.092 N ATOM 16 C UNL d 1 4.709 -4.745 3.382 0.00 0.00 0.298 C ATOM 17 C UNL d 1 4.984 -3.461 4.180 0.00 0.00 0.198 C ATOM 18 O UNL d 1 4.966 -2.302 3.336 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 3.748 -2.206 2.586 0.00 0.00 0.198 C ATOM 20 C UNL d 1 3.456 -3.505 1.807 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 0.466 -2.557 5.475 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 0.453 -1.159 5.239 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -4.100 -5.716 8.514 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -3.912 -6.330 7.741 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -4.812 -6.258 9.594 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -4.183 -7.030 10.586 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -4.916 -7.579 11.639 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -4.104 -8.503 12.844 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -6.287 -7.381 11.698 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -7.012 -7.888 12.706 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -6.938 -6.655 10.705 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -6.204 -6.104 9.652 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: -8.8 4.698 8.129 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 -1.832 -1.996 6.921 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -0.113 -2.877 5.555 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -3.406 -5.823 7.665 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -1.683 -4.375 6.626 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -2.197 -5.665 6.973 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -4.136 -4.655 7.922 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -2.318 -3.230 7.102 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -3.546 -3.392 7.708 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -0.616 -4.112 5.748 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -0.719 -1.878 6.187 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -3.899 -7.071 8.015 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -4.573 -7.129 9.286 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -3.681 -7.477 10.494 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -4.233 -7.636 11.927 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -3.889 -8.833 12.728 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -4.159 -8.666 14.172 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -3.303 -7.574 14.830 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -1.902 -7.840 14.680 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -1.541 -8.038 13.306 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -2.419 -9.116 12.637 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 -5.422 -4.539 8.377 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -5.601 -4.174 9.735 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -0.166 -5.145 4.904 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -0.897 -5.538 4.335 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 1.001 -5.910 5.050 0.00 0.00 0.035 A ATOM 26 C UNL d 1 2.162 -5.643 4.306 0.00 0.00 0.056 A ATOM 27 C UNL d 1 3.305 -6.432 4.451 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 4.713 -6.059 3.534 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 3.288 -7.509 5.325 0.00 0.00 0.138 A ATOM 30 F UNL d 1 4.376 -8.275 5.491 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 2.135 -7.818 6.041 0.00 0.00 0.046 A ATOM 32 C UNL d 1 0.994 -7.028 5.897 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 8 REMARK VINA RESULT: -8.8 4.333 9.499 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 4.724 -8.446 3.198 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 5.067 -6.111 3.026 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 1.553 -7.929 5.911 0.00 0.00 0.103 C ATOM 4 C UNL d 1 3.281 -6.963 4.418 0.00 0.00 0.042 C ATOM 5 C UNL d 1 2.143 -6.827 5.275 0.00 0.00 0.057 C ATOM 6 C UNL d 1 2.191 -9.164 5.738 0.00 0.00 0.103 C ATOM 7 C UNL d 1 3.744 -8.234 4.085 0.00 0.00 0.075 C ATOM 8 C UNL d 1 3.214 -9.303 4.777 0.00 0.00 0.072 C ATOM 9 C UNL d 1 4.078 -5.917 3.920 0.00 0.00 0.142 C ATOM 10 C UNL d 1 5.316 -7.367 2.672 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 0.442 -7.801 6.730 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -0.363 -6.630 6.493 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -1.855 -6.767 6.857 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -2.622 -5.700 7.667 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -3.673 -4.886 7.015 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -3.172 -4.096 5.869 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -2.135 -3.035 6.267 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -2.666 -2.114 7.229 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -3.198 -2.788 8.377 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -4.219 -3.873 7.976 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 1.963 -10.339 6.404 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 3.068 -10.941 7.057 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 3.961 -4.641 4.504 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 4.120 -4.645 5.497 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 3.293 -3.526 3.976 0.00 0.00 0.035 A ATOM 26 C UNL d 1 2.269 -2.871 4.680 0.00 0.00 0.056 A ATOM 27 C UNL d 1 1.603 -1.777 4.124 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 0.366 -0.991 5.028 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 1.940 -1.344 2.851 0.00 0.00 0.138 A ATOM 30 F UNL d 1 1.323 -0.288 2.300 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 2.922 -2.003 2.118 0.00 0.00 0.046 A ATOM 32 C UNL d 1 3.589 -3.096 2.675 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 9 REMARK VINA RESULT: -8.5 4.327 6.906 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 -1.440 -1.342 6.545 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 0.461 -0.749 5.268 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -0.788 -5.443 5.883 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -0.085 -3.083 5.595 0.00 0.00 0.042 C ATOM 5 C UNL d 1 0.151 -4.489 5.465 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -2.012 -4.950 6.353 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -1.213 -2.634 6.279 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -2.167 -3.572 6.611 0.00 0.00 0.072 C ATOM 9 C UNL d 1 0.675 -2.054 5.010 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -0.563 -0.454 6.061 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -0.556 -6.805 5.772 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 0.744 -7.243 6.210 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 1.004 -8.759 6.103 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 2.236 -9.350 5.386 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 3.597 -8.889 5.743 0.00 0.00 0.092 N ATOM 16 C UNL d 1 4.667 -9.613 5.023 0.00 0.00 0.298 C ATOM 17 C UNL d 1 4.727 -11.109 5.368 0.00 0.00 0.198 C ATOM 18 O UNL d 1 4.930 -11.319 6.771 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 3.948 -10.635 7.562 0.00 0.00 0.198 C ATOM 20 C UNL d 1 3.867 -9.138 7.197 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 -3.164 -5.644 6.615 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -3.273 -6.267 7.883 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 1.579 -2.382 3.982 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 1.365 -1.932 3.109 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 2.430 -3.496 3.927 0.00 0.00 0.035 A ATOM 26 C UNL d 1 3.355 -3.775 4.947 0.00 0.00 0.056 A ATOM 27 C UNL d 1 4.208 -4.877 4.860 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 5.315 -5.193 6.141 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 4.158 -5.696 3.743 0.00 0.00 0.138 A ATOM 30 F UNL d 1 4.958 -6.768 3.641 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 3.279 -5.416 2.702 0.00 0.00 0.046 A ATOM 32 C UNL d 1 2.425 -4.315 2.789 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL