MODEL 1 REMARK VINA RESULT: -6.6 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 -6.447 14.225 -17.881 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -6.253 13.058 -15.832 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -2.335 15.103 -17.940 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -4.281 14.002 -16.868 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -2.874 14.247 -16.969 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -3.253 15.780 -18.754 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -5.140 14.510 -17.840 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -4.615 15.415 -18.739 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -4.939 13.354 -15.807 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -6.940 13.471 -16.892 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -0.972 15.330 -18.049 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -0.393 16.106 -16.982 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 0.977 16.741 -17.293 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 2.315 16.100 -16.866 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 3.275 16.865 -16.038 0.00 0.00 0.092 N ATOM 16 C UNL d 1 4.464 16.078 -15.646 0.00 0.00 0.298 C ATOM 17 C UNL d 1 4.133 14.880 -14.743 0.00 0.00 0.198 C ATOM 18 O UNL d 1 3.473 15.295 -13.540 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 2.309 16.087 -13.814 0.00 0.00 0.198 C ATOM 20 C UNL d 1 2.636 17.274 -14.744 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 -3.019 16.816 -19.618 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -4.113 17.276 -20.394 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -4.244 13.161 -14.598 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -4.392 13.903 -13.935 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -3.132 12.334 -14.383 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -3.112 10.993 -14.804 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -2.002 10.182 -14.560 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -2.011 8.549 -15.108 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -0.914 10.697 -13.872 0.00 0.00 0.138 A ATOM 30 F UNL d 1 0.169 9.941 -13.635 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -0.928 12.009 -13.410 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -2.037 12.821 -13.656 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: -6.6 2.780 5.924 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 -2.976 17.598 -13.865 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -3.868 15.704 -12.762 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -2.769 15.549 -17.531 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -3.395 15.602 -15.132 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -3.389 14.968 -16.416 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -2.074 16.745 -17.306 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -2.896 16.896 -15.002 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -2.216 17.425 -16.079 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -3.781 15.013 -13.915 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -3.502 16.981 -12.800 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -2.775 14.944 -18.778 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -3.995 15.097 -19.528 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -4.828 13.812 -19.708 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -5.591 13.138 -18.548 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -7.050 13.342 -18.401 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -7.436 14.769 -18.345 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -6.876 15.505 -17.118 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -7.305 14.892 -15.895 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -6.991 13.493 -15.860 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -7.529 12.758 -17.105 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 -1.215 17.400 -18.147 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 0.158 17.056 -18.073 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -3.913 13.612 -13.854 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -4.792 13.315 -13.467 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -2.881 12.663 -13.881 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -3.061 11.386 -14.440 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -2.026 10.449 -14.435 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -2.282 8.902 -15.148 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -0.810 10.772 -13.851 0.00 0.00 0.138 A ATOM 30 F UNL d 1 0.203 9.894 -13.844 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -0.623 12.015 -13.255 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -1.657 12.953 -13.261 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: -6.3 2.534 3.238 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 -6.513 14.462 -14.960 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -5.346 12.970 -16.378 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -3.047 16.736 -14.253 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -4.184 14.852 -15.396 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -3.048 15.701 -15.199 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -4.186 16.842 -13.443 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -5.378 15.135 -14.737 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -5.344 16.099 -13.751 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -4.213 13.660 -16.142 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -6.455 13.430 -15.810 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -1.954 17.568 -14.071 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -0.987 17.553 -15.138 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 0.470 17.292 -14.708 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 1.651 17.292 -15.703 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 2.134 16.018 -16.282 0.00 0.00 0.092 N ATOM 16 C UNL d 1 2.267 14.936 -15.283 0.00 0.00 0.298 C ATOM 17 C UNL d 1 3.322 15.227 -14.205 0.00 0.00 0.198 C ATOM 18 O UNL d 1 4.617 15.446 -14.781 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 4.590 16.471 -15.784 0.00 0.00 0.198 C ATOM 20 C UNL d 1 3.511 16.193 -16.851 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 -4.360 17.604 -12.319 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -4.139 16.978 -11.067 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -2.991 13.064 -16.511 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -2.863 13.010 -17.507 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -2.185 12.229 -15.724 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -2.451 10.856 -15.584 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -1.648 10.048 -14.777 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -1.998 8.367 -14.647 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -0.586 10.611 -14.085 0.00 0.00 0.138 A ATOM 30 F UNL d 1 0.208 9.854 -13.313 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -0.328 11.975 -14.175 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -1.130 12.782 -14.984 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: -6.1 2.374 5.858 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 -2.995 17.604 -13.407 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -4.122 15.692 -12.586 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -1.805 15.584 -16.898 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -3.041 15.612 -14.749 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -2.689 14.987 -15.988 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -1.209 16.785 -16.493 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -2.610 16.911 -14.486 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -1.678 17.455 -15.344 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -3.726 15.010 -13.678 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -3.775 16.973 -12.521 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -1.474 14.988 -18.105 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -1.877 15.717 -19.280 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -3.397 15.913 -19.450 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -4.408 14.750 -19.354 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -5.862 15.028 -19.348 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -6.463 14.960 -17.998 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -6.394 13.560 -17.370 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -7.053 12.583 -18.187 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -6.551 12.584 -19.530 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -6.594 13.995 -20.152 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 -0.167 17.456 -17.076 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 1.107 17.338 -16.465 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -3.852 13.608 -13.659 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -4.719 13.294 -13.258 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -2.818 12.664 -13.747 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -2.995 11.426 -14.387 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -1.958 10.492 -14.442 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -2.211 8.994 -15.253 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -0.744 10.779 -13.838 0.00 0.00 0.138 A ATOM 30 F UNL d 1 0.272 9.905 -13.887 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -0.559 11.982 -13.162 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -1.595 12.916 -13.109 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: -6.1 3.658 6.240 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 -2.022 11.069 -14.400 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -0.006 12.203 -13.902 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -3.385 14.240 -16.802 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -1.622 13.221 -15.387 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -2.083 14.240 -16.280 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -4.245 13.239 -16.332 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -2.430 12.117 -15.127 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -3.733 12.165 -15.574 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -0.432 13.248 -14.637 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -0.803 11.141 -13.852 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -3.829 15.218 -17.679 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -3.354 16.549 -17.404 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -4.287 17.421 -16.540 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -4.161 17.517 -15.004 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -5.252 17.021 -14.136 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -5.228 17.604 -12.777 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -3.974 17.228 -11.974 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -3.842 15.807 -11.837 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -3.874 15.143 -13.108 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -5.120 15.542 -13.926 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 -5.600 13.134 -16.502 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -6.089 13.115 -17.832 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 0.256 14.470 -14.505 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -0.329 15.219 -14.177 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 1.462 14.833 -15.121 0.00 0.00 0.035 A ATOM 26 C UNL d 1 1.683 14.636 -16.494 0.00 0.00 0.056 A ATOM 27 C UNL d 1 2.901 14.984 -17.082 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 3.124 14.743 -18.772 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 3.916 15.511 -16.297 0.00 0.00 0.138 A ATOM 30 F UNL d 1 5.090 15.864 -16.840 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 3.734 15.676 -14.928 0.00 0.00 0.046 A ATOM 32 C UNL d 1 2.516 15.330 -14.340 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: -6.0 1.931 2.329 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 -5.215 16.370 -15.201 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -4.421 14.837 -13.584 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -2.065 15.455 -17.832 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -3.259 15.067 -15.694 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -2.253 14.722 -16.652 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -2.855 16.602 -17.986 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -4.177 16.072 -15.991 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -3.935 16.840 -17.111 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -3.382 14.549 -14.392 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -5.316 15.704 -14.045 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -1.101 15.114 -18.768 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 0.098 15.910 -18.731 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 1.372 15.169 -18.276 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 2.309 15.710 -17.176 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 2.328 15.077 -15.838 0.00 0.00 0.092 N ATOM 16 C UNL d 1 1.015 15.110 -15.158 0.00 0.00 0.298 C ATOM 17 C UNL d 1 0.529 16.532 -14.841 0.00 0.00 0.198 C ATOM 18 O UNL d 1 1.463 17.236 -14.012 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 2.781 17.243 -14.579 0.00 0.00 0.198 C ATOM 20 C UNL d 1 3.259 15.817 -14.924 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 -2.731 17.601 -18.915 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -3.636 17.590 -20.006 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -2.295 13.843 -13.840 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -1.527 14.439 -13.583 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -2.016 12.476 -13.980 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -0.755 11.940 -13.667 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -0.492 10.579 -13.836 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 1.060 9.959 -13.424 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -1.481 9.747 -14.341 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -1.258 8.435 -14.501 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -2.723 10.263 -14.696 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -2.986 11.624 -14.525 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: -5.9 3.417 7.123 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 -1.878 11.433 -14.093 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 0.335 12.245 -14.298 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -3.499 15.261 -14.720 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -1.532 13.760 -14.573 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -2.124 15.029 -14.868 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -4.255 14.212 -14.181 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -2.348 12.675 -14.262 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -3.684 12.930 -14.039 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -0.155 13.488 -14.468 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -0.552 11.265 -14.162 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -4.078 16.485 -15.019 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -3.999 16.879 -16.402 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -5.191 16.450 -17.282 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -5.017 15.812 -18.677 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -4.316 14.516 -18.819 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -4.428 13.938 -20.175 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -5.869 13.577 -20.567 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -6.446 12.639 -19.648 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -6.367 13.102 -18.293 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -4.925 13.492 -17.908 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 -5.550 14.238 -13.736 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -6.575 14.215 -14.714 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 0.740 14.569 -14.359 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 0.361 15.346 -13.845 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 1.853 14.832 -15.171 0.00 0.00 0.035 A ATOM 26 C UNL d 1 1.789 14.739 -16.571 0.00 0.00 0.056 A ATOM 27 C UNL d 1 2.916 14.983 -17.359 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 2.789 14.877 -19.073 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 4.122 15.298 -16.751 0.00 0.00 0.138 A ATOM 30 F UNL d 1 5.216 15.548 -17.486 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 4.219 15.354 -15.365 0.00 0.00 0.046 A ATOM 32 C UNL d 1 3.092 15.113 -14.577 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 8 REMARK VINA RESULT: -5.8 2.377 6.082 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 3.259 15.296 -16.207 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 1.968 15.000 -14.247 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -0.175 15.405 -18.631 0.00 0.00 0.103 C ATOM 4 C UNL d 1 0.865 15.255 -16.385 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -0.281 15.384 -17.234 0.00 0.00 0.057 C ATOM 6 C UNL d 1 1.106 15.202 -19.163 0.00 0.00 0.103 C ATOM 7 C UNL d 1 2.141 15.290 -16.943 0.00 0.00 0.075 C ATOM 8 C UNL d 1 2.234 15.228 -18.317 0.00 0.00 0.072 C ATOM 9 C UNL d 1 0.852 14.996 -15.003 0.00 0.00 0.142 C ATOM 10 C UNL d 1 3.119 15.194 -14.880 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -1.282 15.544 -19.454 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -2.468 16.042 -18.807 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -3.587 15.004 -18.585 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -4.249 14.765 -17.211 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -5.223 15.743 -16.676 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -4.607 16.759 -15.796 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -3.999 16.167 -14.515 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -4.980 15.463 -13.742 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -5.653 14.462 -14.518 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -6.239 15.049 -15.818 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 1.458 14.964 -20.464 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 2.330 13.875 -20.713 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -0.342 14.543 -14.411 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -0.676 15.148 -13.681 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -0.857 13.239 -14.434 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -0.072 12.125 -14.090 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -0.599 10.833 -14.142 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 0.390 9.497 -13.694 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -1.907 10.642 -14.562 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -2.440 9.412 -14.610 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -2.689 11.726 -14.948 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -2.163 13.018 -14.893 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 9 REMARK VINA RESULT: -5.8 3.246 5.661 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 -3.753 14.536 -19.809 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -1.998 16.109 -19.595 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -4.820 14.954 -15.763 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -3.405 15.612 -17.690 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -3.854 15.790 -16.343 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -5.260 13.876 -16.542 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -4.034 14.676 -18.508 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -4.921 13.806 -17.909 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -2.296 16.238 -18.287 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -2.770 15.295 -20.308 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -5.267 15.133 -14.463 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -4.747 14.195 -13.502 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -3.251 14.353 -13.163 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -2.232 13.203 -13.311 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -1.694 12.854 -14.645 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -2.541 11.891 -15.382 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -2.639 10.519 -14.698 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -1.348 9.919 -14.530 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -0.441 10.789 -13.839 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -0.362 12.177 -14.509 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 -6.018 12.802 -16.156 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -7.426 12.928 -16.260 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -1.356 16.881 -17.459 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -1.350 17.880 -17.571 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -0.231 16.306 -16.850 0.00 0.00 0.035 A ATOM 26 C UNL d 1 0.804 15.724 -17.601 0.00 0.00 0.056 A ATOM 27 C UNL d 1 1.904 15.137 -16.972 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 3.160 14.451 -17.929 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 1.966 15.107 -15.587 0.00 0.00 0.138 A ATOM 30 F UNL d 1 3.018 14.560 -14.959 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 0.933 15.640 -14.822 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -0.166 16.229 -15.451 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL