MODEL 1 REMARK VINA RESULT: -4.7 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 -4.305 -16.078 2.160 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -6.090 -15.558 3.624 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -1.889 -17.400 5.338 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -4.053 -16.521 4.508 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -3.233 -17.060 5.549 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -1.361 -17.100 4.075 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -3.560 -16.456 3.206 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -2.217 -16.712 3.025 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -5.326 -15.942 4.665 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -5.559 -15.685 2.413 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -1.096 -17.935 6.341 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -0.772 -17.030 7.415 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 0.424 -16.093 7.154 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 0.271 -14.695 6.517 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -1.059 -14.049 6.455 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -1.327 -13.389 5.159 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -0.379 -12.217 4.863 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -0.449 -11.212 5.883 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -0.222 -11.759 7.189 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -1.155 -12.954 7.476 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 -0.051 -17.124 3.675 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 0.376 -18.240 2.913 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -5.750 -15.586 5.960 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -6.503 -16.159 6.301 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -5.543 -14.361 6.611 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -4.878 -13.292 5.989 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -4.664 -12.089 6.665 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -3.860 -10.797 5.859 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -5.092 -11.954 7.977 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -4.909 -10.805 8.644 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -5.716 -13.014 8.627 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -5.932 -14.216 7.951 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: -4.4 3.423 6.903 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 -0.192 -11.731 4.683 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 1.361 -13.471 5.081 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -3.109 -13.586 7.077 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -0.816 -13.539 6.135 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -1.804 -14.094 7.010 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -3.426 -12.562 6.176 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -1.101 -12.375 5.426 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -2.407 -11.932 5.433 0.00 0.00 0.072 C ATOM 9 C UNL d 1 0.434 -14.105 5.826 0.00 0.00 0.142 C ATOM 10 C UNL d 1 1.020 -12.290 4.579 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -4.063 -14.112 7.934 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -4.598 -15.391 7.544 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -5.733 -15.344 6.500 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -5.481 -15.462 4.982 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -4.735 -16.620 4.440 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -3.273 -16.401 4.392 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -2.857 -15.269 3.440 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -3.303 -15.516 2.100 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -4.714 -15.762 2.043 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -5.137 -16.880 3.019 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 -12.042 5.880 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -4.928 -10.720 6.312 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 0.665 -15.455 6.155 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 1.384 -15.575 6.847 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 0.328 -16.581 5.391 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -0.100 -17.780 5.985 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -0.408 -18.897 5.205 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -0.947 -20.342 5.972 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -0.269 -18.831 3.827 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -0.570 -19.886 3.056 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 0.193 -17.667 3.220 0.00 0.00 0.046 A ATOM 32 C UNL d 1 0.499 -16.550 4.000 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: -4.4 2.746 4.855 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 -3.816 -16.263 2.422 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -5.742 -15.543 3.593 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -2.015 -17.669 5.953 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -3.950 -16.642 4.790 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -3.340 -17.210 5.955 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -1.284 -17.460 4.775 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -3.268 -16.665 3.576 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -1.941 -17.040 3.601 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -5.175 -15.952 4.745 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -5.054 -15.757 2.477 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -1.427 -18.232 7.074 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -2.221 -18.178 8.275 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -2.360 -19.511 9.038 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -3.700 -20.266 9.168 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -4.801 -19.997 8.215 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -6.096 -20.570 8.643 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -6.090 -22.105 8.712 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -5.755 -22.688 7.446 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -4.516 -22.178 6.934 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -4.511 -20.636 6.890 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 0.062 -17.608 4.574 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 0.539 -17.482 3.245 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -5.750 -15.516 5.954 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -6.602 -15.998 6.183 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -5.516 -14.299 6.611 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -4.771 -13.266 6.018 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -4.532 -12.071 6.701 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -3.629 -10.823 5.932 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -5.016 -11.910 7.991 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -4.810 -10.768 8.663 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -5.721 -12.935 8.613 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -5.962 -14.129 7.929 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: -4.3 4.156 5.874 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 -1.575 -17.339 3.163 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -0.809 -18.594 5.017 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -4.800 -15.778 5.363 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -2.752 -17.170 5.250 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -3.810 -16.551 5.987 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -4.754 -15.717 3.964 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -2.606 -16.895 3.892 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -3.627 -16.205 3.272 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -1.853 -18.137 5.736 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -0.693 -18.139 3.774 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -5.818 -15.165 6.077 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -5.402 -14.085 6.934 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -4.989 -12.787 6.211 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -3.600 -12.136 6.385 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -2.709 -11.961 5.216 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -2.106 -13.227 4.748 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -1.169 -13.874 5.780 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -0.099 -12.994 6.145 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -0.584 -11.722 6.597 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -1.546 -11.084 5.574 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 -5.699 -15.227 3.103 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -6.738 -16.106 2.707 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -2.150 -18.785 6.950 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -1.443 -18.652 7.653 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -3.041 -19.850 7.145 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -4.249 -19.690 7.846 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -5.110 -20.770 8.048 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -6.589 -20.527 8.895 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -4.760 -22.025 7.571 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -5.575 -23.076 7.741 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -3.550 -22.216 6.911 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -2.690 -21.135 6.707 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: -4.3 3.921 5.439 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 -1.349 -17.851 2.846 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -0.641 -18.608 4.973 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -4.167 -15.237 4.551 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -2.345 -16.898 4.813 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -3.254 -15.935 5.355 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -4.208 -15.597 3.198 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -2.255 -17.060 3.432 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -3.210 -16.434 2.658 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -1.559 -17.806 5.546 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -0.547 -18.562 3.649 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -5.039 -14.293 5.072 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -5.466 -14.534 6.426 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -5.299 -13.345 7.394 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -3.941 -12.658 7.653 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -3.775 -11.213 7.376 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -3.871 -10.879 5.939 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -2.752 -11.506 5.092 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -1.455 -11.097 5.547 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -1.271 -11.361 6.944 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -2.409 -10.756 7.792 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 -5.133 -15.242 2.252 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -6.484 -15.594 2.497 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -1.860 -18.015 6.906 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -1.067 -17.888 7.510 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -2.947 -18.728 7.432 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -3.264 -20.026 6.997 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -4.365 -20.709 7.519 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -4.709 -22.305 6.972 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -5.171 -20.090 8.463 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -6.227 -20.729 8.988 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -4.900 -18.790 8.878 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -3.798 -18.109 8.358 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: -4.3 3.637 5.940 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 -6.099 -16.521 3.970 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -4.233 -17.080 2.626 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -3.789 -13.956 6.371 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -3.981 -15.486 4.430 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -3.250 -14.539 5.216 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -5.051 -14.416 6.771 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -5.318 -15.743 4.728 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -5.813 -15.231 5.909 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -3.461 -16.292 3.400 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -5.528 -17.125 2.920 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -3.089 -13.028 7.126 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -3.468 -11.655 6.915 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -2.674 -10.908 5.824 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -1.413 -11.495 5.154 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -0.074 -10.966 5.501 0.00 0.00 0.092 N ATOM 16 C UNL d 1 1.026 -11.653 4.789 0.00 0.00 0.298 C ATOM 17 C UNL d 1 1.155 -13.139 5.156 0.00 0.00 0.198 C ATOM 18 O UNL d 1 1.370 -13.318 6.562 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 0.360 -12.667 7.345 0.00 0.00 0.198 C ATOM 20 C UNL d 1 0.210 -11.181 6.957 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 -5.704 -14.184 7.952 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -6.336 -15.290 8.574 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -2.064 -16.418 3.281 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -1.672 -15.821 2.574 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -1.272 -17.493 3.711 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -0.640 -18.359 2.803 0.00 0.00 0.056 A ATOM 27 C UNL d 1 0.125 -19.437 3.253 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 0.898 -20.464 2.108 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 0.246 -19.670 4.615 0.00 0.00 0.138 A ATOM 30 F UNL d 1 0.985 -20.691 5.074 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -0.405 -18.850 5.532 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -1.168 -17.772 5.081 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: -4.3 3.667 5.979 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 -5.452 -15.559 3.530 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -3.354 -16.113 2.586 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -3.760 -15.019 7.342 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -3.499 -15.521 4.928 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -2.949 -15.244 6.220 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -5.140 -15.169 7.154 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -4.875 -15.432 4.732 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -5.667 -15.293 5.852 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -2.791 -15.981 3.803 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -4.654 -15.853 2.497 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -3.230 -14.736 8.591 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -2.983 -13.341 8.850 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -1.502 -12.954 9.036 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -0.592 -12.531 7.862 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -0.846 -11.260 7.146 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -1.753 -11.414 5.989 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -1.179 -12.307 4.878 0.00 0.00 0.198 C ATOM 18 O UNL d 1 0.069 -11.800 4.386 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 1.017 -11.596 5.443 0.00 0.00 0.198 C ATOM 20 C UNL d 1 0.431 -10.722 6.572 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 -6.126 -15.221 8.103 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -6.829 -14.021 8.378 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -1.490 -16.490 3.984 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -0.771 -15.810 3.807 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -1.101 -17.837 3.980 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -0.961 -18.574 5.169 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -0.550 -19.908 5.142 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -0.409 -20.780 6.620 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -0.253 -20.510 3.928 0.00 0.00 0.138 A ATOM 30 F UNL d 1 0.132 -21.793 3.874 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -0.345 -19.788 2.742 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -0.758 -18.454 2.769 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 8 REMARK VINA RESULT: -4.2 2.637 4.575 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 -3.943 -16.145 2.263 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -5.842 -15.585 3.558 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -1.865 -17.534 5.645 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -3.921 -16.601 4.621 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -3.214 -17.162 5.732 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -1.215 -17.245 4.438 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -3.308 -16.544 3.372 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -1.960 -16.833 3.314 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -5.188 -15.990 4.663 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -5.205 -15.721 2.400 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -1.182 -18.091 6.715 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -2.014 -18.640 7.754 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -1.742 -20.115 8.112 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -1.872 -21.264 7.088 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -0.671 -22.015 6.659 0.00 0.00 0.092 N ATOM 16 C UNL d 1 0.183 -21.261 5.717 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -0.507 -20.954 4.379 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -0.929 -22.153 3.716 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -1.752 -22.969 4.560 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -1.071 -23.255 5.915 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 0.125 -17.300 4.160 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 0.503 -17.698 2.853 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -5.722 -15.627 5.915 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -6.525 -16.173 6.175 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -5.533 -14.416 6.596 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -4.850 -13.335 6.013 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -4.654 -12.146 6.719 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -3.827 -10.839 5.962 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -5.120 -12.036 8.021 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -4.956 -10.901 8.715 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -5.764 -13.108 8.632 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -5.961 -14.296 7.926 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 9 REMARK VINA RESULT: -4.0 2.375 3.913 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 -3.248 -17.221 2.474 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -4.299 -15.227 3.195 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -0.046 -16.672 5.143 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -2.228 -15.934 4.227 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -1.165 -15.829 5.180 0.00 0.00 0.057 C ATOM 6 C UNL d 1 0.026 -17.567 4.068 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -2.233 -16.987 3.314 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -1.093 -17.758 3.231 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -3.269 -15.007 4.035 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -4.263 -16.348 2.483 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 0.977 -16.582 6.074 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 0.605 -16.904 7.427 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 0.362 -18.400 7.710 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -0.955 -18.937 8.310 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -1.969 -19.566 7.434 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -2.848 -18.586 6.761 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -3.716 -17.775 7.737 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -4.548 -18.627 8.535 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -3.785 -19.632 9.217 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -2.893 -20.428 8.242 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 1.087 -18.337 3.673 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 0.844 -19.322 2.682 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -3.147 -13.726 4.605 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -2.325 -13.234 4.300 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -3.767 -13.257 5.773 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -4.900 -13.885 6.315 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -5.515 -13.386 7.466 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -6.892 -14.196 8.109 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -5.014 -12.243 8.070 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -5.578 -11.751 9.183 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -3.917 -11.581 7.527 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -3.302 -12.080 6.378 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL