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 -1.980 -4.344 6.671 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -4.014 -3.996 5.514 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -0.880 -0.307 6.254 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -2.523 -2.132 5.909 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -2.152 -0.750 5.864 0.00 0.00 0.057 C ATOM 6 C UNL d 1 0.045 -1.298 6.607 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -1.656 -3.059 6.485 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -0.381 -2.630 6.788 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -3.672 -2.705 5.335 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -3.171 -4.748 6.213 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -0.524 1.032 6.225 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 0.008 1.498 4.970 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -0.913 1.307 3.748 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -0.410 0.752 2.398 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -0.829 -0.594 1.945 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -0.361 -1.680 2.834 0.00 0.00 0.298 C ATOM 17 C UNL d 1 1.169 -1.812 2.882 0.00 0.00 0.198 C ATOM 18 O UNL d 1 1.719 -2.050 1.580 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 1.304 -1.055 0.634 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -0.231 -0.902 0.605 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 1.392 -1.168 6.815 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 2.188 -2.332 6.673 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -4.403 -1.955 4.394 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -3.914 -1.827 3.525 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -5.471 -1.083 4.653 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -5.632 0.123 3.951 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -6.690 0.987 4.241 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -6.862 2.447 3.344 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -7.583 0.662 5.251 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -8.614 1.468 5.542 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -7.419 -0.507 5.988 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -6.362 -1.371 5.696 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: -9.0 1.032 1.347 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 -1.865 -4.248 6.719 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -3.925 -3.914 5.604 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -0.802 -0.204 6.280 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -2.438 -2.040 5.968 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -2.078 -0.656 5.916 0.00 0.00 0.057 C ATOM 6 C UNL d 1 0.137 -1.189 6.613 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -1.554 -2.961 6.526 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -0.275 -2.524 6.802 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -3.596 -2.621 5.419 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -3.063 -4.660 6.285 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -0.455 1.138 6.244 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 0.015 1.615 4.969 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -0.938 1.379 3.780 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -0.456 0.854 2.410 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -0.913 -0.465 1.917 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -0.507 -1.587 2.791 0.00 0.00 0.298 C ATOM 17 C UNL d 1 1.016 -1.777 2.872 0.00 0.00 0.198 C ATOM 18 O UNL d 1 1.587 -2.007 1.577 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 1.232 -0.976 0.645 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -0.295 -0.766 0.585 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 1.488 -1.050 6.792 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 1.989 -1.205 8.109 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -4.351 -1.875 4.494 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -3.876 -1.732 3.619 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -5.430 -1.024 4.773 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -6.426 -1.367 5.704 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -7.503 -0.514 5.950 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -8.692 -0.964 7.111 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -7.606 0.680 5.251 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -8.624 1.522 5.477 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -6.654 1.022 4.295 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -5.576 0.169 4.051 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: -8.3 3.125 5.330 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 -5.947 -3.181 6.030 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -3.839 -4.253 6.106 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -4.406 0.014 3.772 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -4.087 -2.175 4.891 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -3.621 -1.114 4.050 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -5.638 0.096 4.434 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -5.405 -2.169 5.342 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -6.140 -1.020 5.134 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -3.310 -3.226 5.413 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -5.144 -4.205 6.346 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -3.963 1.036 2.947 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -2.548 1.037 2.677 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -2.158 1.018 1.185 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -0.719 0.745 0.698 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -0.446 -0.387 -0.216 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -0.240 -1.670 0.490 0.00 0.00 0.298 C ATOM 17 C UNL d 1 1.000 -1.675 1.397 0.00 0.00 0.198 C ATOM 18 O UNL d 1 2.195 -1.391 0.657 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 2.087 -0.168 -0.083 0.00 0.00 0.198 C ATOM 20 C UNL d 1 0.826 -0.151 -0.973 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 -6.490 1.165 4.515 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -7.419 1.339 3.459 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -1.907 -3.117 5.364 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -1.472 -3.852 4.833 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -1.083 -2.400 6.244 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -0.841 -1.026 6.081 0.00 0.00 0.056 A ATOM 27 C UNL d 1 0.002 -0.337 6.956 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 0.257 1.351 6.732 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 0.627 -1.021 7.987 0.00 0.00 0.138 A ATOM 30 F UNL d 1 1.431 -0.381 8.848 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 0.435 -2.391 8.143 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -0.409 -3.079 7.269 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: -8.3 3.478 5.593 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 -4.982 -3.662 5.878 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -2.696 -4.273 5.878 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -4.173 -0.068 3.849 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -3.389 -2.214 4.812 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -3.167 -1.024 4.047 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -5.386 -0.291 4.515 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -4.673 -2.514 5.263 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -5.634 -1.533 5.136 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -2.403 -3.113 5.258 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -3.979 -4.515 6.121 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -3.966 1.077 3.097 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -3.004 0.946 2.033 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -1.547 1.278 2.411 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -0.337 0.495 1.858 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -0.544 -0.789 1.151 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -0.074 -1.961 1.921 0.00 0.00 0.298 C ATOM 17 C UNL d 1 1.443 -1.962 2.166 0.00 0.00 0.198 C ATOM 18 O UNL d 1 2.175 -1.932 0.933 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 1.775 -0.834 0.101 0.00 0.00 0.198 C ATOM 20 C UNL d 1 0.249 -0.817 -0.122 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 -6.440 0.569 4.671 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -7.344 0.305 5.731 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -1.054 -2.711 5.217 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -0.524 -3.178 4.502 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -0.324 -2.092 6.243 0.00 0.00 0.035 A ATOM 26 C UNL d 1 0.492 -2.826 7.120 0.00 0.00 0.056 A ATOM 27 C UNL d 1 1.192 -2.192 8.148 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 2.195 -3.126 9.190 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 1.065 -0.822 8.321 0.00 0.00 0.138 A ATOM 30 F UNL d 1 1.736 -0.188 9.294 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 0.231 -0.081 7.490 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -0.468 -0.715 6.461 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: -7.8 3.476 5.799 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 -6.437 0.721 4.430 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -8.069 -0.098 5.935 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -3.999 -2.657 5.003 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -6.101 -1.423 5.459 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -5.285 -2.595 5.560 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -3.515 -1.480 4.417 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -5.679 -0.356 4.670 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -4.384 -0.391 4.196 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -7.292 -1.175 6.165 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -7.625 0.781 5.044 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -3.213 -3.795 5.087 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -3.015 -4.307 6.419 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -1.661 -3.957 7.069 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -0.928 -2.623 6.813 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 0.551 -2.586 6.761 0.00 0.00 0.092 N ATOM 16 C UNL d 1 1.190 -3.010 8.025 0.00 0.00 0.298 C ATOM 17 C UNL d 1 0.880 -2.079 9.207 0.00 0.00 0.198 C ATOM 18 O UNL d 1 1.297 -0.734 8.942 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 0.743 -0.234 7.717 0.00 0.00 0.198 C ATOM 20 C UNL d 1 1.030 -1.183 6.535 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 -2.241 -1.200 4.001 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -1.695 0.054 4.374 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -7.601 -1.985 7.275 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -7.453 -2.964 7.103 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -8.419 -1.651 8.364 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -7.891 -1.124 9.555 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -8.722 -0.821 10.635 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -8.038 -0.160 12.070 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -10.085 -1.063 10.542 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -10.905 -0.769 11.561 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -10.624 -1.622 9.388 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -9.793 -1.924 8.307 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: -7.2 2.397 4.424 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 0.531 1.641 5.785 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -0.853 1.739 3.868 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -0.398 -2.409 6.430 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -0.611 -0.347 5.070 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -0.833 -1.746 5.274 0.00 0.00 0.057 C ATOM 6 C UNL d 1 0.189 -1.612 7.422 0.00 0.00 0.103 C ATOM 7 C UNL d 1 0.180 0.363 5.971 0.00 0.00 0.075 C ATOM 8 C UNL d 1 0.532 -0.273 7.142 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -1.195 0.452 4.070 0.00 0.00 0.142 C ATOM 10 C UNL d 1 0.030 2.263 4.711 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -0.599 -3.767 6.623 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -1.765 -4.110 7.397 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -3.114 -3.946 6.670 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -3.380 -4.512 5.258 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -3.632 -3.593 4.125 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -4.980 -3.749 3.536 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -5.210 -5.127 2.898 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -4.252 -5.397 1.866 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -2.905 -5.252 2.335 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -2.680 -3.878 3.001 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 0.500 -1.952 8.712 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 1.770 -2.539 8.942 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -2.305 -0.052 3.365 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -2.084 -0.323 2.422 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -3.660 0.149 3.664 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -4.459 1.040 2.926 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -5.800 1.242 3.256 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -6.749 2.328 2.315 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -6.349 0.573 4.340 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -7.637 0.740 4.670 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -5.566 -0.282 5.110 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -4.225 -0.486 4.779 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: -7.2 2.563 3.589 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 0.765 -1.176 8.185 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -0.474 -3.107 7.604 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -0.641 0.918 4.820 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -0.632 -1.120 6.232 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -1.154 -0.345 5.147 0.00 0.00 0.057 C ATOM 6 C UNL d 1 0.474 1.347 5.553 0.00 0.00 0.103 C ATOM 7 C UNL d 1 0.319 -0.561 7.083 0.00 0.00 0.075 C ATOM 8 C UNL d 1 0.876 0.643 6.706 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -0.913 -2.472 6.500 0.00 0.00 0.142 C ATOM 10 C UNL d 1 0.312 -2.413 8.421 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -1.154 1.676 3.779 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -2.255 1.078 3.070 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -2.070 0.951 1.544 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -0.689 0.767 0.880 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -0.454 -0.365 -0.045 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -0.263 -1.656 0.650 0.00 0.00 0.298 C ATOM 17 C UNL d 1 0.991 -1.691 1.537 0.00 0.00 0.198 C ATOM 18 O UNL d 1 2.180 -1.427 0.780 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 2.085 -0.197 0.048 0.00 0.00 0.198 C ATOM 20 C UNL d 1 0.811 -0.150 -0.821 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 1.292 2.417 5.305 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 0.676 3.632 4.915 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -1.528 -3.246 5.497 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -0.869 -3.688 4.880 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -2.851 -3.146 5.042 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -3.374 -4.026 4.081 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -4.688 -3.893 3.625 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -5.296 -5.005 2.460 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -5.481 -2.865 4.111 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -6.749 -2.723 3.699 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -4.971 -1.956 5.033 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -3.658 -2.090 5.489 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 8 REMARK VINA RESULT: -7.2 2.173 4.002 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 -2.733 -3.745 3.794 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 -4.743 -2.803 4.613 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -0.941 0.040 3.413 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -2.869 -1.365 4.088 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -2.194 -0.104 4.025 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -0.420 -1.098 2.783 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -2.216 -2.518 3.657 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -1.024 -2.356 2.984 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -4.207 -1.575 4.468 0.00 0.00 0.142 C ATOM 10 C UNL d 1 -3.965 -3.836 4.310 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -0.279 1.257 3.364 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -0.386 2.062 4.554 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 0.640 1.748 5.661 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 0.497 0.546 6.620 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 1.439 -0.593 6.529 0.00 0.00 0.092 N ATOM 16 C UNL d 1 0.806 -1.836 6.039 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -0.277 -2.381 6.982 0.00 0.00 0.198 C ATOM 18 O UNL d 1 0.248 -2.648 8.289 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 0.905 -1.502 8.846 0.00 0.00 0.198 C ATOM 20 C UNL d 1 1.974 -0.937 7.887 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 0.657 -1.185 1.942 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 0.392 -1.270 0.552 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -5.073 -0.467 4.532 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -4.627 0.399 4.281 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -6.277 -0.373 5.246 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -6.627 -1.305 6.237 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -7.841 -1.206 6.919 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -8.224 -2.358 8.139 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -8.725 -0.186 6.599 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -9.892 -0.061 7.248 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -8.418 0.724 5.593 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -7.203 0.625 4.912 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 9 REMARK VINA RESULT: -7.0 3.445 6.312 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 0.949 -1.577 6.979 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 1.144 0.384 5.668 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 -2.573 -2.732 4.994 0.00 0.00 0.103 C ATOM 4 C UNL d 1 -0.676 -1.158 5.261 0.00 0.00 0.042 C ATOM 5 C UNL d 1 -1.827 -1.630 4.552 0.00 0.00 0.057 C ATOM 6 C UNL d 1 -2.188 -3.297 6.217 0.00 0.00 0.103 C ATOM 7 C UNL d 1 -0.187 -1.886 6.343 0.00 0.00 0.075 C ATOM 8 C UNL d 1 -0.971 -2.917 6.819 0.00 0.00 0.072 C ATOM 9 C UNL d 1 -0.001 0.056 5.038 0.00 0.00 0.142 C ATOM 10 C UNL d 1 1.591 -0.471 6.581 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 -3.679 -3.200 4.302 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 -4.951 -2.915 4.915 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 -6.018 -2.312 3.979 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 -6.908 -1.117 4.383 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 -6.293 0.132 4.885 0.00 0.00 0.092 N ATOM 16 C UNL d 1 -7.149 0.858 5.848 0.00 0.00 0.298 C ATOM 17 C UNL d 1 -8.463 1.364 5.233 0.00 0.00 0.198 C ATOM 18 O UNL d 1 -8.223 2.238 4.122 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 -7.379 1.629 3.136 0.00 0.00 0.198 C ATOM 20 C UNL d 1 -6.072 1.095 3.757 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 -2.856 -4.222 6.974 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 -2.316 -4.535 8.246 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 -0.632 1.047 4.262 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 -0.948 1.832 4.804 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 -1.195 0.892 2.986 0.00 0.00 0.035 A ATOM 26 C UNL d 1 -0.444 0.424 1.895 0.00 0.00 0.056 A ATOM 27 C UNL d 1 -1.020 0.299 0.629 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 -0.070 -0.296 -0.678 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 -2.345 0.662 0.439 0.00 0.00 0.138 A ATOM 30 F UNL d 1 -2.925 0.540 -0.764 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 -3.096 1.167 1.496 0.00 0.00 0.046 A ATOM 32 C UNL d 1 -2.521 1.290 2.762 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL