MODEL 1 REMARK VINA RESULT: 5.6 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 9.030 -3.029 11.684 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 9.429 -4.198 9.666 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 5.240 -4.795 12.129 0.00 0.00 0.103 C ATOM 4 C UNL d 1 7.370 -4.568 10.881 0.00 0.00 0.042 C ATOM 5 C UNL d 1 6.112 -5.211 11.114 0.00 0.00 0.057 C ATOM 6 C UNL d 1 5.620 -3.655 12.850 0.00 0.00 0.103 C ATOM 7 C UNL d 1 7.817 -3.589 11.766 0.00 0.00 0.075 C ATOM 8 C UNL d 1 6.920 -3.130 12.708 0.00 0.00 0.072 C ATOM 9 C UNL d 1 8.205 -4.753 9.765 0.00 0.00 0.142 C ATOM 10 C UNL d 1 9.804 -3.394 10.654 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 4.028 -5.425 12.366 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 3.870 -5.971 13.690 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 4.133 -7.485 13.818 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 5.057 -8.087 14.899 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 4.494 -8.528 16.195 0.00 0.00 0.092 N ATOM 16 C UNL d 1 5.448 -8.400 17.318 0.00 0.00 0.298 C ATOM 17 C UNL d 1 6.685 -9.299 17.174 0.00 0.00 0.198 C ATOM 18 O UNL d 1 6.321 -10.682 17.071 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 5.377 -10.909 16.015 0.00 0.00 0.198 C ATOM 20 C UNL d 1 4.148 -9.986 16.143 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 4.873 -2.918 13.730 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 4.836 -3.355 15.078 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 7.680 -5.396 8.627 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 8.302 -6.086 8.241 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 6.653 -4.933 7.792 0.00 0.00 0.035 A ATOM 26 C UNL d 1 5.481 -4.354 8.307 0.00 0.00 0.056 A ATOM 27 C UNL d 1 4.461 -3.922 7.457 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 3.049 -3.201 8.129 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 4.595 -4.085 6.087 0.00 0.00 0.138 A ATOM 30 F UNL d 1 3.635 -3.668 5.249 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 5.728 -4.694 5.557 0.00 0.00 0.046 A ATOM 32 C UNL d 1 6.749 -5.125 6.406 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: 5.7 4.229 8.096 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 4.757 -3.194 13.599 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 3.736 -5.286 14.021 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 7.260 -4.843 10.650 0.00 0.00 0.103 C ATOM 4 C UNL d 1 5.432 -5.101 12.305 0.00 0.00 0.042 C ATOM 5 C UNL d 1 6.239 -5.605 11.236 0.00 0.00 0.057 C ATOM 6 C UNL d 1 7.511 -3.590 11.225 0.00 0.00 0.103 C ATOM 7 C UNL d 1 5.557 -3.769 12.693 0.00 0.00 0.075 C ATOM 8 C UNL d 1 6.614 -3.054 12.172 0.00 0.00 0.072 C ATOM 9 C UNL d 1 4.549 -5.848 13.106 0.00 0.00 0.142 C ATOM 10 C UNL d 1 3.847 -3.974 14.195 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 8.033 -5.324 9.605 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 7.306 -5.662 8.409 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 6.571 -4.490 7.727 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 5.233 -4.662 6.977 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 4.223 -3.580 7.001 0.00 0.00 0.092 N ATOM 16 C UNL d 1 4.718 -2.334 7.625 0.00 0.00 0.298 C ATOM 17 C UNL d 1 5.062 -2.494 9.114 0.00 0.00 0.198 C ATOM 18 O UNL d 1 3.930 -2.938 9.872 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 3.362 -4.138 9.331 0.00 0.00 0.198 C ATOM 20 C UNL d 1 3.041 -3.988 7.829 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 8.567 -2.748 10.999 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 9.828 -3.130 11.523 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 4.639 -7.253 13.080 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 4.378 -7.650 12.193 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 4.648 -8.121 14.182 0.00 0.00 0.035 A ATOM 26 C UNL d 1 5.571 -7.979 15.231 0.00 0.00 0.056 A ATOM 27 C UNL d 1 5.576 -8.869 16.307 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 6.713 -8.649 17.582 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 4.674 -9.922 16.331 0.00 0.00 0.138 A ATOM 30 F UNL d 1 4.651 -10.783 17.359 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 3.778 -10.106 15.283 0.00 0.00 0.046 A ATOM 32 C UNL d 1 3.771 -9.215 14.208 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: 6.7 3.050 4.674 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 4.308 -3.581 6.462 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 6.389 -4.707 6.418 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 4.314 -3.426 10.664 0.00 0.00 0.103 C ATOM 4 C UNL d 1 5.429 -4.040 8.536 0.00 0.00 0.042 C ATOM 5 C UNL d 1 5.434 -3.891 9.960 0.00 0.00 0.057 C ATOM 6 C UNL d 1 3.154 -3.201 9.912 0.00 0.00 0.103 C ATOM 7 C UNL d 1 4.337 -3.586 7.800 0.00 0.00 0.075 C ATOM 8 C UNL d 1 3.211 -3.210 8.503 0.00 0.00 0.072 C ATOM 9 C UNL d 1 6.401 -4.702 7.765 0.00 0.00 0.142 C ATOM 10 C UNL d 1 5.362 -4.106 5.826 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 4.322 -3.267 12.041 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 4.835 -4.388 12.785 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 3.963 -4.852 13.970 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 3.846 -6.331 14.396 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 5.047 -7.196 14.415 0.00 0.00 0.092 N ATOM 16 C UNL d 1 4.922 -8.386 13.546 0.00 0.00 0.298 C ATOM 17 C UNL d 1 3.814 -9.353 13.991 0.00 0.00 0.198 C ATOM 18 O UNL d 1 4.026 -9.816 15.331 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 4.180 -8.729 16.254 0.00 0.00 0.198 C ATOM 20 C UNL d 1 5.273 -7.743 15.793 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 1.883 -2.960 10.362 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 1.533 -1.613 10.632 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 7.325 -5.540 8.417 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 6.950 -6.446 8.639 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 8.480 -5.149 9.110 0.00 0.00 0.035 A ATOM 26 C UNL d 1 8.433 -4.235 10.176 0.00 0.00 0.056 A ATOM 27 C UNL d 1 9.599 -3.843 10.837 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 9.495 -2.734 12.150 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 10.824 -4.343 10.422 0.00 0.00 0.138 A ATOM 30 F UNL d 1 11.957 -3.991 11.047 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 10.899 -5.217 9.342 0.00 0.00 0.046 A ATOM 32 C UNL d 1 9.733 -5.611 8.683 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: 6.7 3.305 5.361 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 5.086 -5.059 16.664 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 4.742 -4.119 14.520 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 4.807 -8.974 15.155 0.00 0.00 0.103 C ATOM 4 C UNL d 1 4.826 -6.524 14.778 0.00 0.00 0.042 C ATOM 5 C UNL d 1 4.823 -7.870 14.291 0.00 0.00 0.057 C ATOM 6 C UNL d 1 4.702 -8.694 16.524 0.00 0.00 0.103 C ATOM 7 C UNL d 1 4.956 -6.286 16.145 0.00 0.00 0.075 C ATOM 8 C UNL d 1 4.856 -7.372 16.989 0.00 0.00 0.072 C ATOM 9 C UNL d 1 4.613 -5.362 14.014 0.00 0.00 0.142 C ATOM 10 C UNL d 1 5.016 -4.025 15.816 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 4.820 -10.279 14.686 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 5.950 -11.069 15.103 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 6.698 -10.551 16.347 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 7.994 -9.716 16.260 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 8.733 -9.359 17.492 0.00 0.00 0.092 N ATOM 16 C UNL d 1 9.152 -7.942 17.531 0.00 0.00 0.298 C ATOM 17 C UNL d 1 10.156 -7.573 16.428 0.00 0.00 0.198 C ATOM 18 O UNL d 1 11.341 -8.377 16.504 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 11.037 -9.779 16.493 0.00 0.00 0.198 C ATOM 20 C UNL d 1 10.007 -10.145 17.582 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 4.452 -9.563 17.552 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 3.230 -10.281 17.515 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 4.076 -5.493 12.720 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 3.533 -6.331 12.600 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 4.517 -4.854 11.551 0.00 0.00 0.035 A ATOM 26 C UNL d 1 5.824 -5.019 11.063 0.00 0.00 0.056 A ATOM 27 C UNL d 1 6.248 -4.355 9.911 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 7.853 -4.598 9.336 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 5.376 -3.503 9.249 0.00 0.00 0.138 A ATOM 30 F UNL d 1 5.755 -2.863 8.134 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 4.090 -3.293 9.737 0.00 0.00 0.046 A ATOM 32 C UNL d 1 3.666 -3.959 10.889 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: 7.4 2.756 4.227 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 4.845 -4.445 15.676 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 4.772 -3.193 13.669 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 4.301 -8.066 13.609 0.00 0.00 0.103 C ATOM 4 C UNL d 1 4.594 -5.604 13.587 0.00 0.00 0.042 C ATOM 5 C UNL d 1 4.497 -6.864 12.914 0.00 0.00 0.057 C ATOM 6 C UNL d 1 4.113 -7.963 14.993 0.00 0.00 0.103 C ATOM 7 C UNL d 1 4.636 -5.569 14.979 0.00 0.00 0.075 C ATOM 8 C UNL d 1 4.359 -6.741 15.651 0.00 0.00 0.072 C ATOM 9 C UNL d 1 4.562 -4.334 12.984 0.00 0.00 0.142 C ATOM 10 C UNL d 1 4.948 -3.305 14.981 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 4.221 -9.289 12.960 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 4.835 -10.392 13.654 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 5.729 -10.007 14.850 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 6.606 -11.030 15.605 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 6.817 -10.894 17.064 0.00 0.00 0.092 N ATOM 16 C UNL d 1 6.462 -9.555 17.582 0.00 0.00 0.298 C ATOM 17 C UNL d 1 7.342 -8.429 17.017 0.00 0.00 0.198 C ATOM 18 O UNL d 1 8.729 -8.651 17.303 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 9.168 -9.940 16.854 0.00 0.00 0.198 C ATOM 20 C UNL d 1 8.268 -11.069 17.399 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 3.694 -8.930 15.868 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 3.812 -8.650 17.253 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 4.121 -4.229 11.651 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 3.133 -4.384 11.548 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 4.901 -4.337 10.491 0.00 0.00 0.035 A ATOM 26 C UNL d 1 4.383 -4.049 9.217 0.00 0.00 0.056 A ATOM 27 C UNL d 1 5.172 -4.186 8.074 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 4.503 -3.805 6.533 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 6.479 -4.633 8.192 0.00 0.00 0.138 A ATOM 30 F UNL d 1 7.261 -4.761 7.110 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 7.001 -4.964 9.438 0.00 0.00 0.046 A ATOM 32 C UNL d 1 6.213 -4.826 10.582 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: 7.5 4.097 7.812 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 4.914 -3.053 14.116 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 4.264 -5.148 15.003 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 4.288 -4.363 10.170 0.00 0.00 0.103 C ATOM 4 C UNL d 1 4.205 -4.786 12.612 0.00 0.00 0.042 C ATOM 5 C UNL d 1 3.922 -5.165 11.261 0.00 0.00 0.057 C ATOM 6 C UNL d 1 5.029 -3.211 10.464 0.00 0.00 0.103 C ATOM 7 C UNL d 1 4.734 -3.524 12.877 0.00 0.00 0.075 C ATOM 8 C UNL d 1 5.167 -2.780 11.799 0.00 0.00 0.072 C ATOM 9 C UNL d 1 4.089 -5.606 13.748 0.00 0.00 0.142 C ATOM 10 C UNL d 1 4.627 -3.877 15.132 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 4.002 -4.721 8.862 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 4.836 -4.106 7.862 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 5.951 -5.002 7.285 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 7.401 -4.981 7.815 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 7.797 -5.866 8.933 0.00 0.00 0.092 N ATOM 16 C UNL d 1 7.473 -5.305 10.263 0.00 0.00 0.298 C ATOM 17 C UNL d 1 8.239 -4.012 10.582 0.00 0.00 0.198 C ATOM 18 O UNL d 1 9.657 -4.213 10.530 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 10.072 -4.777 9.278 0.00 0.00 0.198 C ATOM 20 C UNL d 1 9.284 -6.060 8.944 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 5.689 -2.381 9.597 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 4.917 -1.734 8.600 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 3.958 -6.997 13.567 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 3.300 -7.241 12.847 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 4.298 -8.005 14.481 0.00 0.00 0.035 A ATOM 26 C UNL d 1 5.275 -7.810 15.472 0.00 0.00 0.056 A ATOM 27 C UNL d 1 5.614 -8.836 16.357 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 6.803 -8.550 17.569 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 4.996 -10.072 16.242 0.00 0.00 0.138 A ATOM 30 F UNL d 1 5.295 -11.070 17.087 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 4.056 -10.301 15.242 0.00 0.00 0.046 A ATOM 32 C UNL d 1 3.716 -9.274 14.359 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: 7.5 2.949 4.014 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 3.152 -2.632 10.180 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 4.842 -3.705 8.919 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 4.901 -3.823 13.814 0.00 0.00 0.103 C ATOM 4 C UNL d 1 4.943 -3.738 11.336 0.00 0.00 0.042 C ATOM 5 C UNL d 1 5.553 -4.050 12.593 0.00 0.00 0.057 C ATOM 6 C UNL d 1 3.581 -3.358 13.739 0.00 0.00 0.103 C ATOM 7 C UNL d 1 3.725 -3.063 11.310 0.00 0.00 0.075 C ATOM 8 C UNL d 1 3.055 -2.919 12.507 0.00 0.00 0.072 C ATOM 9 C UNL d 1 5.405 -4.130 10.067 0.00 0.00 0.142 C ATOM 10 C UNL d 1 3.763 -2.938 9.029 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 5.496 -4.110 15.032 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 4.950 -5.247 15.728 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 4.486 -6.412 14.831 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 4.835 -7.887 15.123 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 4.426 -8.508 16.403 0.00 0.00 0.092 N ATOM 16 C UNL d 1 5.492 -8.489 17.428 0.00 0.00 0.298 C ATOM 17 C UNL d 1 6.726 -9.319 17.040 0.00 0.00 0.198 C ATOM 18 O UNL d 1 6.384 -10.689 16.797 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 5.337 -10.815 15.825 0.00 0.00 0.198 C ATOM 20 C UNL d 1 4.108 -9.960 16.199 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 2.657 -3.261 14.745 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 2.873 -2.268 15.734 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 6.382 -5.141 9.985 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 6.045 -6.040 10.283 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 7.773 -4.972 9.937 0.00 0.00 0.035 A ATOM 26 C UNL d 1 8.435 -4.029 10.742 0.00 0.00 0.056 A ATOM 27 C UNL d 1 9.819 -3.862 10.660 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 10.594 -2.708 11.677 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 10.549 -4.620 9.757 0.00 0.00 0.138 A ATOM 30 F UNL d 1 11.881 -4.487 9.668 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 9.910 -5.531 8.921 0.00 0.00 0.046 A ATOM 32 C UNL d 1 8.526 -5.699 9.004 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL