MODEL 1 REMARK VINA RESULT: -6.1 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 10.011 -14.007 3.986 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 9.376 -15.914 2.737 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 10.250 -16.234 7.544 0.00 0.00 0.103 C ATOM 4 C UNL d 1 9.856 -16.130 5.098 0.00 0.00 0.042 C ATOM 5 C UNL d 1 10.032 -16.868 6.312 0.00 0.00 0.057 C ATOM 6 C UNL d 1 10.196 -14.834 7.544 0.00 0.00 0.103 C ATOM 7 C UNL d 1 10.040 -14.749 5.099 0.00 0.00 0.075 C ATOM 8 C UNL d 1 10.171 -14.128 6.324 0.00 0.00 0.072 C ATOM 9 C UNL d 1 9.411 -16.645 3.868 0.00 0.00 0.142 C ATOM 10 C UNL d 1 9.720 -14.635 2.840 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 10.436 -16.947 8.718 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 11.740 -17.538 8.877 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 12.711 -16.763 9.789 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 13.567 -15.579 9.290 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 14.043 -14.552 10.243 0.00 0.00 0.092 N ATOM 16 C UNL d 1 13.263 -13.296 10.186 0.00 0.00 0.298 C ATOM 17 C UNL d 1 13.376 -12.569 8.838 0.00 0.00 0.198 C ATOM 18 O UNL d 1 14.738 -12.248 8.525 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 15.585 -13.404 8.574 0.00 0.00 0.198 C ATOM 20 C UNL d 1 15.451 -14.150 9.917 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 10.157 -13.986 8.618 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 8.899 -13.772 9.234 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 8.813 -17.920 3.846 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 9.412 -18.631 3.463 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 7.443 -18.213 3.905 0.00 0.00 0.035 A ATOM 26 C UNL d 1 6.662 -17.891 5.028 0.00 0.00 0.056 A ATOM 27 C UNL d 1 5.304 -18.214 5.074 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 4.380 -17.786 6.462 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 4.721 -18.881 4.007 0.00 0.00 0.138 A ATOM 30 F UNL d 1 3.417 -19.191 4.022 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 5.484 -19.246 2.902 0.00 0.00 0.046 A ATOM 32 C UNL d 1 6.841 -18.922 2.856 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: -6.0 3.626 5.642 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 10.214 -10.571 7.683 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 11.559 -12.256 6.708 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 7.311 -13.370 8.875 0.00 0.00 0.103 C ATOM 4 C UNL d 1 9.496 -12.859 7.820 0.00 0.00 0.042 C ATOM 5 C UNL d 1 8.528 -13.789 8.318 0.00 0.00 0.057 C ATOM 6 C UNL d 1 7.048 -11.994 8.837 0.00 0.00 0.103 C ATOM 7 C UNL d 1 9.301 -11.493 8.012 0.00 0.00 0.075 C ATOM 8 C UNL d 1 8.069 -11.089 8.483 0.00 0.00 0.072 C ATOM 9 C UNL d 1 10.629 -13.171 7.047 0.00 0.00 0.142 C ATOM 10 C UNL d 1 11.329 -11.002 7.081 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 6.379 -14.268 9.371 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 6.042 -15.353 8.486 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 6.324 -16.767 9.033 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 7.284 -17.758 8.340 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 8.180 -18.614 9.149 0.00 0.00 0.092 N ATOM 16 C UNL d 1 9.338 -17.882 9.708 0.00 0.00 0.298 C ATOM 17 C UNL d 1 10.289 -17.336 8.633 0.00 0.00 0.198 C ATOM 18 O UNL d 1 10.801 -18.384 7.799 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 9.749 -19.169 7.222 0.00 0.00 0.198 C ATOM 20 C UNL d 1 8.776 -19.695 8.299 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 5.872 -11.346 9.106 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 5.773 -9.988 8.714 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 10.712 -14.445 6.453 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 11.500 -14.980 6.775 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 10.112 -14.861 5.256 0.00 0.00 0.035 A ATOM 26 C UNL d 1 9.497 -16.118 5.131 0.00 0.00 0.056 A ATOM 27 C UNL d 1 8.926 -16.521 3.922 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 8.166 -18.062 3.817 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 8.985 -15.679 2.822 0.00 0.00 0.138 A ATOM 30 F UNL d 1 8.433 -16.037 1.653 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 9.624 -14.447 2.910 0.00 0.00 0.046 A ATOM 32 C UNL d 1 10.194 -14.043 4.120 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: -6.0 3.088 6.035 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 12.598 -16.956 9.151 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 10.425 -16.910 8.216 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 13.031 -12.796 8.722 0.00 0.00 0.103 C ATOM 4 C UNL d 1 11.653 -14.846 8.502 0.00 0.00 0.042 C ATOM 5 C UNL d 1 11.806 -13.423 8.453 0.00 0.00 0.057 C ATOM 6 C UNL d 1 14.126 -13.638 8.954 0.00 0.00 0.103 C ATOM 7 C UNL d 1 12.704 -15.635 8.964 0.00 0.00 0.075 C ATOM 8 C UNL d 1 13.926 -15.021 9.146 0.00 0.00 0.072 C ATOM 9 C UNL d 1 10.549 -15.581 8.035 0.00 0.00 0.142 C ATOM 10 C UNL d 1 11.439 -17.532 8.807 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 13.177 -11.418 8.689 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 12.047 -10.669 9.176 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 11.161 -10.026 8.090 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 9.619 -10.014 8.164 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 8.933 -10.353 9.432 0.00 0.00 0.092 N ATOM 16 C UNL d 1 8.529 -11.773 9.515 0.00 0.00 0.298 C ATOM 17 C UNL d 1 7.486 -12.173 8.461 0.00 0.00 0.198 C ATOM 18 O UNL d 1 6.298 -11.378 8.568 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 6.588 -9.974 8.518 0.00 0.00 0.198 C ATOM 20 C UNL d 1 7.656 -9.577 9.557 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 15.452 -13.307 9.026 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 15.949 -12.879 10.283 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 9.619 -14.942 7.192 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 8.824 -14.577 7.687 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 9.481 -15.106 5.806 0.00 0.00 0.035 A ATOM 26 C UNL d 1 8.767 -16.183 5.254 0.00 0.00 0.056 A ATOM 27 C UNL d 1 8.661 -16.338 3.870 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 7.762 -17.662 3.233 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 9.288 -15.432 3.028 0.00 0.00 0.138 A ATOM 30 F UNL d 1 9.192 -15.553 1.696 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 10.034 -14.382 3.553 0.00 0.00 0.046 A ATOM 32 C UNL d 1 10.138 -14.225 4.936 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: -5.9 2.373 4.367 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 9.814 -14.007 3.111 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 9.108 -16.135 2.356 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 10.515 -15.455 6.996 0.00 0.00 0.103 C ATOM 4 C UNL d 1 9.851 -15.858 4.641 0.00 0.00 0.042 C ATOM 5 C UNL d 1 10.184 -16.330 5.951 0.00 0.00 0.057 C ATOM 6 C UNL d 1 10.416 -14.085 6.719 0.00 0.00 0.103 C ATOM 7 C UNL d 1 9.990 -14.504 4.342 0.00 0.00 0.075 C ATOM 8 C UNL d 1 10.234 -13.644 5.392 0.00 0.00 0.072 C ATOM 9 C UNL d 1 9.291 -16.619 3.600 0.00 0.00 0.142 C ATOM 10 C UNL d 1 9.420 -14.859 2.157 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 10.852 -15.911 8.261 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 11.593 -17.146 8.291 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 10.959 -18.278 9.125 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 9.990 -19.320 8.526 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 8.771 -18.876 7.813 0.00 0.00 0.092 N ATOM 16 C UNL d 1 7.877 -18.044 8.648 0.00 0.00 0.298 C ATOM 17 C UNL d 1 7.297 -18.796 9.855 0.00 0.00 0.198 C ATOM 18 O UNL d 1 6.555 -19.954 9.448 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 7.334 -20.821 8.612 0.00 0.00 0.198 C ATOM 20 C UNL d 1 7.941 -20.060 7.414 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 10.469 -13.035 7.595 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 11.307 -11.944 7.255 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 8.736 -17.876 3.905 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 9.329 -18.644 3.642 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 7.384 -18.172 4.134 0.00 0.00 0.035 A ATOM 26 C UNL d 1 6.621 -17.469 5.082 0.00 0.00 0.056 A ATOM 27 C UNL d 1 5.282 -17.796 5.310 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 4.377 -16.898 6.467 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 4.703 -18.843 4.609 0.00 0.00 0.138 A ATOM 30 F UNL d 1 3.417 -19.169 4.801 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 5.451 -19.579 3.696 0.00 0.00 0.046 A ATOM 32 C UNL d 1 6.789 -19.251 3.467 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: -5.9 3.850 6.799 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 10.404 -10.514 7.628 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 11.531 -12.408 6.766 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 7.136 -12.846 8.880 0.00 0.00 0.103 C ATOM 4 C UNL d 1 9.387 -12.679 7.855 0.00 0.00 0.042 C ATOM 5 C UNL d 1 8.296 -13.447 8.373 0.00 0.00 0.057 C ATOM 6 C UNL d 1 7.058 -11.451 8.772 0.00 0.00 0.103 C ATOM 7 C UNL d 1 9.371 -11.291 7.978 0.00 0.00 0.075 C ATOM 8 C UNL d 1 8.196 -10.706 8.400 0.00 0.00 0.072 C ATOM 9 C UNL d 1 10.482 -13.174 7.125 0.00 0.00 0.142 C ATOM 10 C UNL d 1 11.462 -11.118 7.073 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 6.084 -13.587 9.396 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 5.101 -14.010 8.432 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 4.473 -15.394 8.688 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 5.170 -16.716 8.301 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 6.123 -16.750 7.168 0.00 0.00 0.092 N ATOM 16 C UNL d 1 5.474 -16.552 5.854 0.00 0.00 0.298 C ATOM 17 C UNL d 1 4.488 -17.671 5.487 0.00 0.00 0.198 C ATOM 18 O UNL d 1 5.130 -18.953 5.464 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 5.810 -19.232 6.696 0.00 0.00 0.198 C ATOM 20 C UNL d 1 6.780 -18.095 7.079 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 5.973 -10.642 8.982 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 5.967 -9.381 8.333 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 10.407 -14.477 6.594 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 11.024 -15.126 7.051 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 9.917 -14.850 5.334 0.00 0.00 0.035 A ATOM 26 C UNL d 1 9.243 -16.066 5.129 0.00 0.00 0.056 A ATOM 27 C UNL d 1 8.784 -16.427 3.861 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 7.948 -17.918 3.657 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 9.015 -15.586 2.783 0.00 0.00 0.138 A ATOM 30 F UNL d 1 8.574 -15.904 1.557 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 9.715 -14.396 2.954 0.00 0.00 0.046 A ATOM 32 C UNL d 1 10.173 -14.034 4.223 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: -5.9 3.618 6.836 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 13.620 -12.066 8.696 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 12.586 -14.192 8.604 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 10.011 -10.107 7.791 0.00 0.00 0.103 C ATOM 4 C UNL d 1 11.263 -12.196 8.254 0.00 0.00 0.042 C ATOM 5 C UNL d 1 10.039 -11.487 8.034 0.00 0.00 0.057 C ATOM 6 C UNL d 1 11.253 -9.467 7.684 0.00 0.00 0.103 C ATOM 7 C UNL d 1 12.457 -11.488 8.372 0.00 0.00 0.075 C ATOM 8 C UNL d 1 12.433 -10.147 8.050 0.00 0.00 0.072 C ATOM 9 C UNL d 1 11.423 -13.593 8.279 0.00 0.00 0.142 C ATOM 10 C UNL d 1 13.623 -13.396 8.841 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 8.826 -9.416 7.591 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 7.995 -9.275 8.759 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 6.761 -10.198 8.809 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 6.656 -11.408 9.762 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 5.650 -12.465 9.514 0.00 0.00 0.092 N ATOM 16 C UNL d 1 5.941 -13.727 10.227 0.00 0.00 0.298 C ATOM 17 C UNL d 1 7.244 -14.400 9.767 0.00 0.00 0.198 C ATOM 18 O UNL d 1 7.220 -14.691 8.364 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 6.923 -13.526 7.582 0.00 0.00 0.198 C ATOM 20 C UNL d 1 5.630 -12.834 8.061 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 11.520 -8.197 7.246 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 11.659 -8.007 5.848 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 10.385 -14.401 7.776 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 9.946 -14.966 8.483 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 10.184 -14.788 6.443 0.00 0.00 0.035 A ATOM 26 C UNL d 1 10.021 -16.135 6.078 0.00 0.00 0.056 A ATOM 27 C UNL d 1 9.845 -16.499 4.741 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 9.631 -18.159 4.337 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 9.852 -15.522 3.757 0.00 0.00 0.138 A ATOM 30 F UNL d 1 9.673 -15.844 2.468 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 10.052 -14.186 4.092 0.00 0.00 0.046 A ATOM 32 C UNL d 1 10.227 -13.822 5.428 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: -5.7 3.135 6.134 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 12.505 -11.870 8.578 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 10.862 -11.256 6.990 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 11.565 -15.950 8.194 0.00 0.00 0.103 C ATOM 4 C UNL d 1 11.216 -13.592 7.511 0.00 0.00 0.042 C ATOM 5 C UNL d 1 10.986 -14.995 7.346 0.00 0.00 0.057 C ATOM 6 C UNL d 1 12.311 -15.456 9.272 0.00 0.00 0.103 C ATOM 7 C UNL d 1 12.148 -13.153 8.449 0.00 0.00 0.075 C ATOM 8 C UNL d 1 12.648 -14.088 9.331 0.00 0.00 0.072 C ATOM 9 C UNL d 1 10.516 -12.553 6.872 0.00 0.00 0.142 C ATOM 10 C UNL d 1 11.872 -10.978 7.807 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 11.355 -17.310 8.027 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 10.829 -17.696 6.743 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 10.256 -19.125 6.664 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 8.970 -19.555 7.403 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 8.412 -18.705 8.479 0.00 0.00 0.092 N ATOM 16 C UNL d 1 7.996 -19.473 9.673 0.00 0.00 0.298 C ATOM 17 C UNL d 1 6.844 -20.451 9.396 0.00 0.00 0.198 C ATOM 18 O UNL d 1 5.686 -19.773 8.892 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 5.992 -18.979 7.738 0.00 0.00 0.198 C ATOM 20 C UNL d 1 7.167 -18.016 8.006 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 12.795 -16.140 10.355 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 14.168 -16.490 10.343 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 9.303 -12.854 6.224 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 8.505 -12.423 6.659 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 9.048 -13.931 5.362 0.00 0.00 0.035 A ATOM 26 C UNL d 1 9.580 -13.984 4.063 0.00 0.00 0.056 A ATOM 27 C UNL d 1 9.294 -15.056 3.214 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 9.981 -15.092 1.636 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 8.455 -16.071 3.650 0.00 0.00 0.138 A ATOM 30 F UNL d 1 8.174 -17.116 2.858 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 7.884 -16.018 4.917 0.00 0.00 0.046 A ATOM 32 C UNL d 1 8.171 -14.948 5.766 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 8 REMARK VINA RESULT: -5.7 3.951 6.504 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 9.009 -15.747 2.473 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 10.177 -14.135 3.752 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 7.298 -17.453 5.915 0.00 0.00 0.103 C ATOM 4 C UNL d 1 8.719 -15.718 4.857 0.00 0.00 0.042 C ATOM 5 C UNL d 1 8.049 -16.271 5.995 0.00 0.00 0.057 C ATOM 6 C UNL d 1 7.309 -18.117 4.681 0.00 0.00 0.103 C ATOM 7 C UNL d 1 8.515 -16.278 3.598 0.00 0.00 0.075 C ATOM 8 C UNL d 1 7.845 -17.483 3.542 0.00 0.00 0.072 C ATOM 9 C UNL d 1 9.671 -14.682 4.874 0.00 0.00 0.142 C ATOM 10 C UNL d 1 9.787 -14.665 2.598 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 6.637 -17.983 7.012 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 6.872 -17.300 8.258 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 7.621 -18.118 9.330 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 9.072 -17.810 9.757 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 10.146 -18.797 9.505 0.00 0.00 0.092 N ATOM 16 C UNL d 1 11.437 -18.425 10.125 0.00 0.00 0.298 C ATOM 17 C UNL d 1 12.038 -17.133 9.553 0.00 0.00 0.198 C ATOM 18 O UNL d 1 12.250 -17.231 8.138 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 11.053 -17.609 7.444 0.00 0.00 0.198 C ATOM 20 C UNL d 1 10.433 -18.891 8.036 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 6.851 -19.374 4.389 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 6.638 -19.687 3.023 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 10.252 -14.319 6.103 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 10.476 -15.109 6.684 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 10.180 -13.070 6.737 0.00 0.00 0.035 A ATOM 26 C UNL d 1 11.268 -12.181 6.754 0.00 0.00 0.056 A ATOM 27 C UNL d 1 11.181 -10.952 7.411 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 12.532 -9.885 7.392 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 10.013 -10.611 8.076 0.00 0.00 0.138 A ATOM 30 F UNL d 1 9.900 -9.432 8.704 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 8.937 -11.493 8.107 0.00 0.00 0.046 A ATOM 32 C UNL d 1 9.023 -12.721 7.449 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 9 REMARK VINA RESULT: -5.7 3.629 6.795 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 13.887 -12.097 8.591 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 13.151 -14.326 8.887 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 9.948 -10.704 8.115 0.00 0.00 0.103 C ATOM 4 C UNL d 1 11.530 -12.559 8.567 0.00 0.00 0.042 C ATOM 5 C UNL d 1 10.201 -12.032 8.486 0.00 0.00 0.057 C ATOM 6 C UNL d 1 11.059 -9.939 7.737 0.00 0.00 0.103 C ATOM 7 C UNL d 1 12.619 -11.705 8.411 0.00 0.00 0.075 C ATOM 8 C UNL d 1 12.363 -10.425 7.966 0.00 0.00 0.072 C ATOM 9 C UNL d 1 11.882 -13.914 8.704 0.00 0.00 0.142 C ATOM 10 C UNL d 1 14.094 -13.390 8.866 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 8.663 -10.188 8.049 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 7.800 -10.552 9.143 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 6.627 -11.485 8.780 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 6.636 -13.000 9.080 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 5.546 -13.864 8.574 0.00 0.00 0.092 N ATOM 16 C UNL d 1 5.767 -15.301 8.845 0.00 0.00 0.298 C ATOM 17 C UNL d 1 6.999 -15.874 8.128 0.00 0.00 0.198 C ATOM 18 O UNL d 1 6.904 -15.711 6.706 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 6.668 -14.344 6.340 0.00 0.00 0.198 C ATOM 20 C UNL d 1 5.448 -13.760 7.081 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 11.079 -8.709 7.136 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 12.308 -8.276 6.579 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 10.899 -14.894 8.467 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 10.621 -15.385 9.299 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 10.589 -15.502 7.241 0.00 0.00 0.035 A ATOM 26 C UNL d 1 10.321 -14.749 6.086 0.00 0.00 0.056 A ATOM 27 C UNL d 1 9.992 -15.376 4.882 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 9.688 -14.417 3.484 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 9.906 -16.759 4.830 0.00 0.00 0.138 A ATOM 30 F UNL d 1 9.603 -17.385 3.683 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 10.127 -17.523 5.972 0.00 0.00 0.046 A ATOM 32 C UNL d 1 10.458 -16.896 7.175 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL