MODEL 1 REMARK VINA RESULT: -5.8 0.000 0.000 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 8.819 -6.492 -6.899 0.00 0.00 0.055 A ATOM 2 C UNL d 1 8.712 -7.413 -5.845 0.00 0.00 0.055 A ATOM 3 C UNL d 1 9.097 -6.940 -8.198 0.00 0.00 0.018 A ATOM 4 C UNL d 1 8.957 -8.770 -6.100 0.00 0.00 0.018 A ATOM 5 C UNL d 1 9.319 -8.297 -8.441 0.00 0.00 0.001 A ATOM 6 C UNL d 1 9.264 -9.210 -7.392 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 8.382 -7.030 -4.452 0.00 0.00 0.294 C ATOM 8 O UNL d 1 9.229 -6.674 -3.647 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 7.061 -7.203 -4.217 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 6.724 -8.113 -3.158 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 5.650 -7.470 -2.324 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 5.985 -6.491 -1.380 0.00 0.00 0.009 A ATOM 13 C UNL d 1 5.041 -6.060 -0.450 0.00 0.00 0.001 A ATOM 14 C UNL d 1 3.755 -6.595 -0.466 0.00 0.00 0.000 A ATOM 15 C UNL d 1 3.394 -7.522 -1.441 0.00 0.00 0.001 A ATOM 16 C UNL d 1 4.336 -7.954 -2.374 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 8.756 -5.024 -6.701 0.00 0.00 0.294 C ATOM 18 O UNL d 1 7.775 -4.347 -6.942 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 9.996 -4.599 -6.374 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 10.310 -3.217 -6.595 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 11.386 -2.821 -5.589 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 11.202 -3.570 -4.267 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 12.303 -4.582 -4.012 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 2 REMARK VINA RESULT: -5.8 1.816 3.459 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 9.082 -6.554 -5.762 0.00 0.00 0.055 A ATOM 2 C UNL d 1 9.214 -6.688 -4.371 0.00 0.00 0.055 A ATOM 3 C UNL d 1 9.773 -5.539 -6.438 0.00 0.00 0.018 A ATOM 4 C UNL d 1 9.989 -5.754 -3.667 0.00 0.00 0.018 A ATOM 5 C UNL d 1 10.556 -4.627 -5.728 0.00 0.00 0.001 A ATOM 6 C UNL d 1 10.652 -4.725 -4.342 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 8.552 -7.755 -3.583 0.00 0.00 0.294 C ATOM 8 O UNL d 1 8.825 -8.939 -3.714 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 7.594 -7.227 -2.787 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 6.250 -7.291 -3.292 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 5.324 -6.855 -2.190 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 5.669 -7.083 -0.852 0.00 0.00 0.009 A ATOM 13 C UNL d 1 4.727 -6.897 0.157 0.00 0.00 0.001 A ATOM 14 C UNL d 1 3.440 -6.471 -0.163 0.00 0.00 0.000 A ATOM 15 C UNL d 1 3.107 -6.180 -1.485 0.00 0.00 0.001 A ATOM 16 C UNL d 1 4.049 -6.364 -2.496 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 8.149 -7.375 -6.570 0.00 0.00 0.294 C ATOM 18 O UNL d 1 8.410 -8.488 -6.986 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 7.078 -6.609 -6.868 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 6.683 -6.516 -8.244 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 6.010 -5.162 -8.441 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 6.715 -4.076 -7.625 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 7.787 -3.353 -8.419 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 3 REMARK VINA RESULT: -5.6 1.555 6.654 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 7.895 -8.368 -3.566 0.00 0.00 0.055 A ATOM 2 C UNL d 1 8.203 -8.329 -4.934 0.00 0.00 0.055 A ATOM 3 C UNL d 1 8.173 -9.521 -2.816 0.00 0.00 0.018 A ATOM 4 C UNL d 1 8.725 -9.477 -5.548 0.00 0.00 0.018 A ATOM 5 C UNL d 1 8.711 -10.650 -3.436 0.00 0.00 0.001 A ATOM 6 C UNL d 1 8.973 -10.634 -4.804 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 7.980 -7.140 -5.791 0.00 0.00 0.294 C ATOM 8 O UNL d 1 6.877 -6.829 -6.214 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 9.156 -6.532 -6.068 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 9.066 -5.260 -6.730 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 10.093 -4.349 -6.116 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 10.766 -3.413 -6.911 0.00 0.00 0.009 A ATOM 13 C UNL d 1 11.872 -2.731 -6.409 0.00 0.00 0.001 A ATOM 14 C UNL d 1 12.304 -2.971 -5.106 0.00 0.00 0.000 A ATOM 15 C UNL d 1 11.602 -3.853 -4.287 0.00 0.00 0.001 A ATOM 16 C UNL d 1 10.494 -4.535 -4.787 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 7.178 -7.277 -2.864 0.00 0.00 0.294 C ATOM 18 O UNL d 1 7.719 -6.468 -2.135 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 5.855 -7.458 -3.063 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 5.136 -8.247 -2.105 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 3.669 -7.833 -2.172 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 3.462 -6.450 -1.550 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 3.729 -6.437 -0.056 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 4 REMARK VINA RESULT: -5.5 1.567 2.516 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 8.351 -8.338 -5.042 0.00 0.00 0.055 A ATOM 2 C UNL d 1 8.063 -8.309 -3.669 0.00 0.00 0.055 A ATOM 3 C UNL d 1 8.794 -9.527 -5.641 0.00 0.00 0.018 A ATOM 4 C UNL d 1 8.291 -9.459 -2.900 0.00 0.00 0.018 A ATOM 5 C UNL d 1 8.998 -10.670 -4.867 0.00 0.00 0.001 A ATOM 6 C UNL d 1 8.761 -10.634 -3.496 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 7.554 -7.108 -2.964 0.00 0.00 0.294 C ATOM 8 O UNL d 1 8.216 -6.494 -2.142 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 6.270 -6.865 -3.316 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 5.313 -7.869 -2.942 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 4.430 -7.286 -1.874 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 3.313 -6.518 -2.228 0.00 0.00 0.009 A ATOM 13 C UNL d 1 2.628 -5.787 -1.259 0.00 0.00 0.001 A ATOM 14 C UNL d 1 3.047 -5.829 0.069 0.00 0.00 0.000 A ATOM 15 C UNL d 1 4.117 -6.641 0.441 0.00 0.00 0.001 A ATOM 16 C UNL d 1 4.803 -7.374 -0.526 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 8.316 -7.133 -5.904 0.00 0.00 0.294 C ATOM 18 O UNL d 1 7.334 -6.767 -6.521 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 9.574 -6.648 -5.986 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 9.778 -5.261 -5.678 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 10.516 -5.188 -4.345 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 11.266 -3.860 -4.208 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 10.903 -2.870 -5.299 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 5 REMARK VINA RESULT: -5.4 1.614 2.443 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 8.418 -8.509 -5.100 0.00 0.00 0.055 A ATOM 2 C UNL d 1 8.109 -8.392 -3.736 0.00 0.00 0.055 A ATOM 3 C UNL d 1 8.836 -9.742 -5.622 0.00 0.00 0.018 A ATOM 4 C UNL d 1 8.291 -9.501 -2.898 0.00 0.00 0.018 A ATOM 5 C UNL d 1 8.994 -10.844 -4.780 0.00 0.00 0.001 A ATOM 6 C UNL d 1 8.736 -10.721 -3.417 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 7.623 -7.139 -3.111 0.00 0.00 0.294 C ATOM 8 O UNL d 1 8.276 -6.514 -2.289 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 6.368 -6.858 -3.532 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 5.331 -7.720 -3.037 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 4.603 -6.985 -1.947 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 4.921 -7.226 -0.604 0.00 0.00 0.009 A ATOM 13 C UNL d 1 4.105 -6.730 0.411 0.00 0.00 0.001 A ATOM 14 C UNL d 1 2.975 -5.981 0.091 0.00 0.00 0.000 A ATOM 15 C UNL d 1 2.686 -5.682 -1.239 0.00 0.00 0.001 A ATOM 16 C UNL d 1 3.502 -6.175 -2.256 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 8.431 -7.355 -6.031 0.00 0.00 0.294 C ATOM 18 O UNL d 1 7.538 -7.107 -6.818 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 9.644 -6.768 -5.942 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 9.687 -5.358 -5.679 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 10.620 -5.138 -4.492 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 11.115 -3.691 -4.446 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 11.817 -3.274 -5.725 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 6 REMARK VINA RESULT: -5.3 1.279 3.934 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 10.074 -4.663 -5.934 0.00 0.00 0.055 A ATOM 2 C UNL d 1 10.040 -5.385 -4.730 0.00 0.00 0.055 A ATOM 3 C UNL d 1 10.715 -3.417 -5.987 0.00 0.00 0.018 A ATOM 4 C UNL d 1 10.593 -4.811 -3.576 0.00 0.00 0.018 A ATOM 5 C UNL d 1 11.278 -2.866 -4.835 0.00 0.00 0.001 A ATOM 6 C UNL d 1 11.205 -3.555 -3.627 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 9.420 -6.724 -4.595 0.00 0.00 0.294 C ATOM 8 O UNL d 1 9.701 -7.660 -5.328 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 8.486 -6.714 -3.615 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 7.655 -7.882 -3.525 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 6.574 -7.600 -2.519 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 5.412 -8.382 -2.499 0.00 0.00 0.009 A ATOM 13 C UNL d 1 4.315 -7.990 -1.735 0.00 0.00 0.001 A ATOM 14 C UNL d 1 4.376 -6.822 -0.978 0.00 0.00 0.000 A ATOM 15 C UNL d 1 5.550 -6.072 -0.942 0.00 0.00 0.001 A ATOM 16 C UNL d 1 6.650 -6.463 -1.704 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 9.365 -5.099 -7.160 0.00 0.00 0.294 C ATOM 18 O UNL d 1 9.921 -5.366 -8.208 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 8.039 -4.986 -6.932 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 7.144 -5.648 -7.838 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 7.085 -7.118 -7.436 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 7.838 -7.992 -8.441 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 8.685 -9.057 -7.769 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 7 REMARK VINA RESULT: -5.2 1.045 1.758 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 9.164 -6.875 -6.443 0.00 0.00 0.055 A ATOM 2 C UNL d 1 8.822 -7.981 -5.650 0.00 0.00 0.055 A ATOM 3 C UNL d 1 9.344 -7.031 -7.825 0.00 0.00 0.018 A ATOM 4 C UNL d 1 8.733 -9.247 -6.247 0.00 0.00 0.018 A ATOM 5 C UNL d 1 9.233 -8.293 -8.411 0.00 0.00 0.001 A ATOM 6 C UNL d 1 8.943 -9.403 -7.621 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 8.575 -7.898 -4.190 0.00 0.00 0.294 C ATOM 8 O UNL d 1 9.446 -7.595 -3.389 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 7.304 -8.265 -3.906 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 6.322 -7.218 -3.950 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 5.585 -7.224 -2.640 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 4.329 -7.837 -2.544 0.00 0.00 0.009 A ATOM 13 C UNL d 1 3.541 -7.650 -1.410 0.00 0.00 0.001 A ATOM 14 C UNL d 1 4.009 -6.860 -0.361 0.00 0.00 0.000 A ATOM 15 C UNL d 1 5.283 -6.300 -0.421 0.00 0.00 0.001 A ATOM 16 C UNL d 1 6.074 -6.487 -1.553 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 9.458 -5.534 -5.882 0.00 0.00 0.294 C ATOM 18 O UNL d 1 10.130 -5.347 -4.887 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 8.729 -4.630 -6.572 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 9.361 -3.392 -6.927 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 10.527 -3.718 -7.855 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 11.730 -2.820 -7.557 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 12.039 -2.731 -6.074 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 8 REMARK VINA RESULT: -5.2 1.853 3.143 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 8.598 -8.828 -5.174 0.00 0.00 0.055 A ATOM 2 C UNL d 1 8.592 -8.383 -3.843 0.00 0.00 0.055 A ATOM 3 C UNL d 1 8.650 -10.201 -5.456 0.00 0.00 0.018 A ATOM 4 C UNL d 1 8.709 -9.325 -2.810 0.00 0.00 0.018 A ATOM 5 C UNL d 1 8.747 -11.128 -4.418 0.00 0.00 0.001 A ATOM 6 C UNL d 1 8.791 -10.691 -3.096 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 8.499 -6.956 -3.455 0.00 0.00 0.294 C ATOM 8 O UNL d 1 9.342 -6.129 -3.771 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 7.414 -6.750 -2.673 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 6.150 -7.133 -3.238 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 5.107 -6.994 -2.164 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 3.941 -6.257 -2.408 0.00 0.00 0.009 A ATOM 13 C UNL d 1 3.085 -5.929 -1.360 0.00 0.00 0.001 A ATOM 14 C UNL d 1 3.381 -6.346 -0.063 0.00 0.00 0.000 A ATOM 15 C UNL d 1 4.505 -7.134 0.179 0.00 0.00 0.001 A ATOM 16 C UNL d 1 5.362 -7.465 -0.869 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 8.660 -7.908 -6.335 0.00 0.00 0.294 C ATOM 18 O UNL d 1 9.692 -7.571 -6.882 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 7.416 -7.423 -6.543 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 7.230 -6.500 -7.625 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 7.374 -5.090 -7.060 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 8.601 -4.388 -7.645 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 9.609 -3.991 -6.582 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 9 REMARK VINA RESULT: -4.9 1.920 2.899 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 8.370 -8.609 -5.101 0.00 0.00 0.055 A ATOM 2 C UNL d 1 8.576 -8.253 -3.759 0.00 0.00 0.055 A ATOM 3 C UNL d 1 8.420 -9.957 -5.485 0.00 0.00 0.018 A ATOM 4 C UNL d 1 8.899 -9.253 -2.830 0.00 0.00 0.018 A ATOM 5 C UNL d 1 8.724 -10.945 -4.547 0.00 0.00 0.001 A ATOM 6 C UNL d 1 8.978 -10.593 -3.224 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 8.502 -6.859 -3.260 0.00 0.00 0.294 C ATOM 8 O UNL d 1 9.326 -6.007 -3.555 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 7.459 -6.719 -2.408 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 6.190 -7.192 -2.885 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 5.134 -6.721 -1.924 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 5.216 -7.061 -0.568 0.00 0.00 0.009 A ATOM 13 C UNL d 1 4.135 -6.830 0.281 0.00 0.00 0.001 A ATOM 14 C UNL d 1 2.972 -6.248 -0.217 0.00 0.00 0.000 A ATOM 15 C UNL d 1 2.905 -5.848 -1.551 0.00 0.00 0.001 A ATOM 16 C UNL d 1 3.985 -6.076 -2.401 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 8.202 -7.614 -6.187 0.00 0.00 0.294 C ATOM 18 O UNL d 1 7.124 -7.273 -6.635 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 9.429 -7.306 -6.658 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 9.509 -6.503 -7.844 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 10.131 -5.165 -7.455 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 9.104 -4.262 -6.769 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 7.914 -3.951 -7.658 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL