MODEL 1 REMARK VINA RESULT: 13.6 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 17.306 -9.016 -5.306 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 16.958 -10.220 -3.299 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 17.545 -5.359 -3.244 0.00 0.00 0.103 C ATOM 4 C UNL d 1 17.303 -7.827 -3.219 0.00 0.00 0.042 C ATOM 5 C UNL d 1 17.476 -6.574 -2.548 0.00 0.00 0.057 C ATOM 6 C UNL d 1 17.344 -5.422 -4.629 0.00 0.00 0.103 C ATOM 7 C UNL d 1 17.340 -7.873 -4.611 0.00 0.00 0.075 C ATOM 8 C UNL d 1 17.325 -6.670 -5.285 0.00 0.00 0.072 C ATOM 9 C UNL d 1 16.996 -9.060 -2.616 0.00 0.00 0.142 C ATOM 10 C UNL d 1 17.159 -10.150 -4.610 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 17.728 -4.147 -2.597 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 19.071 -3.890 -2.144 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 19.769 -5.070 -1.437 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 21.179 -4.961 -0.818 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 21.386 -4.187 0.427 0.00 0.00 0.092 N ATOM 16 C UNL d 1 22.691 -4.455 1.069 0.00 0.00 0.298 C ATOM 17 C UNL d 1 22.846 -5.905 1.554 0.00 0.00 0.198 C ATOM 18 O UNL d 1 21.821 -6.259 2.491 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 20.509 -6.016 1.966 0.00 0.00 0.198 C ATOM 20 C UNL d 1 20.361 -4.568 1.453 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 17.146 -4.389 -5.506 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 17.116 -3.077 -4.971 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 16.539 -9.065 -1.284 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 15.965 -8.270 -1.060 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 17.086 -9.773 -0.204 0.00 0.00 0.035 A ATOM 26 C UNL d 1 17.857 -9.140 0.786 0.00 0.00 0.056 A ATOM 27 C UNL d 1 18.410 -9.869 1.840 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 19.334 -9.052 3.041 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 18.217 -11.241 1.901 0.00 0.00 0.138 A ATOM 30 F UNL d 1 18.728 -11.962 2.909 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 17.491 -11.895 0.910 0.00 0.00 0.046 A ATOM 32 C UNL d 1 16.936 -11.166 -0.143 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: 15.2 2.428 6.271 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 22.635 -6.748 3.113 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 20.933 -8.376 3.343 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 20.650 -4.915 -0.109 0.00 0.00 0.103 C ATOM 4 C UNL d 1 20.724 -6.648 1.662 0.00 0.00 0.042 C ATOM 5 C UNL d 1 20.039 -5.945 0.620 0.00 0.00 0.057 C ATOM 6 C UNL d 1 22.000 -4.667 0.172 0.00 0.00 0.103 C ATOM 7 C UNL d 1 21.985 -6.219 2.069 0.00 0.00 0.075 C ATOM 8 C UNL d 1 22.609 -5.263 1.295 0.00 0.00 0.072 C ATOM 9 C UNL d 1 20.292 -7.830 2.291 0.00 0.00 0.142 C ATOM 10 C UNL d 1 22.055 -7.782 3.734 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 19.984 -4.222 -1.108 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 18.670 -4.718 -1.428 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 18.352 -4.830 -2.932 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 17.623 -6.044 -3.547 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 17.599 -6.232 -5.015 0.00 0.00 0.092 N ATOM 16 C UNL d 1 16.639 -7.266 -5.456 0.00 0.00 0.298 C ATOM 17 C UNL d 1 16.985 -8.675 -4.951 0.00 0.00 0.198 C ATOM 18 O UNL d 1 18.290 -9.083 -5.384 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 19.297 -8.129 -5.019 0.00 0.00 0.198 C ATOM 20 C UNL d 1 18.935 -6.709 -5.501 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 22.884 -3.886 -0.524 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 24.089 -3.527 0.129 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 19.254 -8.572 1.696 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 18.787 -8.076 0.956 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 18.578 -9.672 2.244 0.00 0.00 0.035 A ATOM 26 C UNL d 1 19.201 -10.554 3.143 0.00 0.00 0.056 A ATOM 27 C UNL d 1 18.514 -11.655 3.658 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 19.309 -12.702 4.771 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 17.207 -11.896 3.262 0.00 0.00 0.138 A ATOM 30 F UNL d 1 16.523 -12.940 3.752 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 16.584 -11.059 2.342 0.00 0.00 0.046 A ATOM 32 C UNL d 1 17.270 -9.957 1.828 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: 15.8 3.552 8.015 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 21.140 -8.990 3.685 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 22.146 -7.034 2.812 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 17.753 -8.518 1.238 0.00 0.00 0.103 C ATOM 4 C UNL d 1 20.001 -7.763 1.963 0.00 0.00 0.042 C ATOM 5 C UNL d 1 18.872 -7.686 1.086 0.00 0.00 0.057 C ATOM 6 C UNL d 1 17.756 -9.370 2.350 0.00 0.00 0.103 C ATOM 7 C UNL d 1 20.067 -8.780 2.912 0.00 0.00 0.075 C ATOM 8 C UNL d 1 18.932 -9.538 3.109 0.00 0.00 0.072 C ATOM 9 C UNL d 1 21.058 -6.839 2.042 0.00 0.00 0.142 C ATOM 10 C UNL d 1 22.156 -8.127 3.568 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 16.665 -8.455 0.382 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 16.730 -9.332 -0.758 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 16.532 -8.654 -2.129 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 17.195 -9.170 -3.424 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 17.019 -8.430 -4.694 0.00 0.00 0.092 N ATOM 16 C UNL d 1 18.270 -8.304 -5.474 0.00 0.00 0.298 C ATOM 17 C UNL d 1 19.352 -7.478 -4.760 0.00 0.00 0.198 C ATOM 18 O UNL d 1 18.892 -6.154 -4.461 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 17.665 -6.169 -3.720 0.00 0.00 0.198 C ATOM 20 C UNL d 1 16.587 -7.021 -4.421 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 16.722 -10.116 2.852 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 16.586 -11.444 2.374 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 20.901 -5.579 1.432 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 19.939 -5.309 1.324 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 21.840 -4.898 0.644 0.00 0.00 0.035 A ATOM 26 C UNL d 1 21.901 -5.064 -0.750 0.00 0.00 0.056 A ATOM 27 C UNL d 1 22.859 -4.392 -1.512 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 22.887 -4.609 -3.220 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 23.779 -3.567 -0.883 0.00 0.00 0.138 A ATOM 30 F UNL d 1 24.702 -2.901 -1.593 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 23.765 -3.419 0.500 0.00 0.00 0.046 A ATOM 32 C UNL d 1 22.805 -4.090 1.261 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: 16.2 3.219 5.927 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 17.218 -5.328 -5.365 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 17.667 -4.122 -3.379 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 16.803 -8.940 -3.252 0.00 0.00 0.103 C ATOM 4 C UNL d 1 17.187 -6.490 -3.263 0.00 0.00 0.042 C ATOM 5 C UNL d 1 16.953 -7.722 -2.573 0.00 0.00 0.057 C ATOM 6 C UNL d 1 16.985 -8.906 -4.641 0.00 0.00 0.103 C ATOM 7 C UNL d 1 17.129 -6.459 -4.655 0.00 0.00 0.075 C ATOM 8 C UNL d 1 17.065 -7.669 -5.313 0.00 0.00 0.072 C ATOM 9 C UNL d 1 17.574 -5.270 -2.680 0.00 0.00 0.142 C ATOM 10 C UNL d 1 17.441 -4.196 -4.686 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 16.562 -10.132 -2.587 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 17.558 -10.503 -1.614 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 17.012 -11.110 -0.306 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 16.536 -10.248 0.884 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 17.504 -9.798 1.909 0.00 0.00 0.092 N ATOM 16 C UNL d 1 18.867 -10.332 1.700 0.00 0.00 0.298 C ATOM 17 C UNL d 1 18.947 -11.862 1.822 0.00 0.00 0.198 C ATOM 18 O UNL d 1 18.499 -12.312 3.107 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 17.185 -11.826 3.414 0.00 0.00 0.198 C ATOM 20 C UNL d 1 17.096 -10.293 3.264 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 17.109 -9.959 -5.507 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 18.293 -10.735 -5.423 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 18.052 -5.275 -1.356 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 17.337 -5.079 -0.677 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 19.382 -5.123 -0.936 0.00 0.00 0.035 A ATOM 26 C UNL d 1 19.724 -5.017 0.423 0.00 0.00 0.056 A ATOM 27 C UNL d 1 21.052 -4.843 0.816 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 21.431 -4.736 2.493 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 22.046 -4.750 -0.146 0.00 0.00 0.138 A ATOM 30 F UNL d 1 23.331 -4.595 0.207 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 21.726 -4.811 -1.499 0.00 0.00 0.046 A ATOM 32 C UNL d 1 20.398 -4.987 -1.892 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL