MODEL 1 REMARK VINA RESULT: -4.6 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 38.494 -38.772 -44.266 0.00 0.00 0.055 A ATOM 2 C UNL d 1 37.923 -37.891 -45.197 0.00 0.00 0.055 A ATOM 3 C UNL d 1 39.884 -38.958 -44.235 0.00 0.00 0.018 A ATOM 4 C UNL d 1 38.754 -37.258 -46.134 0.00 0.00 0.018 A ATOM 5 C UNL d 1 40.701 -38.307 -45.160 0.00 0.00 0.001 A ATOM 6 C UNL d 1 40.136 -37.469 -46.119 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 36.471 -37.606 -45.273 0.00 0.00 0.294 C ATOM 8 O UNL d 1 35.735 -38.138 -46.091 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 36.130 -36.653 -44.375 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 35.425 -35.516 -44.899 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 36.445 -34.557 -45.448 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 36.526 -34.334 -46.829 0.00 0.00 0.009 A ATOM 13 C UNL d 1 37.606 -33.634 -47.364 0.00 0.00 0.001 A ATOM 14 C UNL d 1 38.603 -33.144 -46.523 0.00 0.00 0.000 A ATOM 15 C UNL d 1 38.497 -33.306 -45.143 0.00 0.00 0.001 A ATOM 16 C UNL d 1 37.417 -34.004 -44.605 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 37.690 -39.623 -43.356 0.00 0.00 0.294 C ATOM 18 O UNL d 1 37.103 -39.204 -42.377 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 37.870 -40.908 -43.727 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 37.098 -41.400 -44.832 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 38.048 -42.146 -45.764 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 38.515 -41.243 -46.908 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 40.011 -41.327 -47.144 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: -4.5 2.181 6.154 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 36.735 -35.282 -45.065 0.00 0.00 0.055 A ATOM 2 C UNL d 1 37.258 -36.315 -45.857 0.00 0.00 0.055 A ATOM 3 C UNL d 1 35.515 -35.458 -44.397 0.00 0.00 0.018 A ATOM 4 C UNL d 1 36.510 -37.491 -46.024 0.00 0.00 0.018 A ATOM 5 C UNL d 1 34.790 -36.640 -44.556 0.00 0.00 0.001 A ATOM 6 C UNL d 1 35.279 -37.650 -45.381 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 38.558 -36.229 -46.565 0.00 0.00 0.294 C ATOM 8 O UNL d 1 38.644 -36.004 -47.762 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 39.575 -36.499 -45.714 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 40.332 -37.687 -45.996 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 39.706 -38.821 -45.233 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 39.311 -39.986 -45.904 0.00 0.00 0.009 A ATOM 13 C UNL d 1 38.528 -40.938 -45.256 0.00 0.00 0.001 A ATOM 14 C UNL d 1 38.145 -40.739 -43.932 0.00 0.00 0.000 A ATOM 15 C UNL d 1 38.586 -39.615 -43.236 0.00 0.00 0.001 A ATOM 16 C UNL d 1 39.372 -38.662 -43.882 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 37.358 -33.940 -44.969 0.00 0.00 0.294 C ATOM 18 O UNL d 1 38.328 -33.688 -44.281 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 36.569 -33.071 -45.638 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 36.727 -32.983 -47.061 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 35.390 -33.350 -47.698 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 35.546 -34.535 -48.654 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 34.485 -35.600 -48.441 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: -4.5 1.575 3.800 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 38.269 -40.639 -44.635 0.00 0.00 0.055 A ATOM 2 C UNL d 1 39.134 -40.206 -45.652 0.00 0.00 0.055 A ATOM 3 C UNL d 1 37.614 -41.874 -44.750 0.00 0.00 0.018 A ATOM 4 C UNL d 1 39.276 -40.990 -46.807 0.00 0.00 0.018 A ATOM 5 C UNL d 1 37.779 -42.654 -45.896 0.00 0.00 0.001 A ATOM 6 C UNL d 1 38.597 -42.207 -46.930 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 39.896 -38.935 -45.595 0.00 0.00 0.294 C ATOM 8 O UNL d 1 40.885 -38.790 -44.893 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 39.297 -37.992 -46.359 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 39.867 -36.675 -46.294 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 38.735 -35.689 -46.215 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 37.947 -35.432 -47.343 0.00 0.00 0.009 A ATOM 13 C UNL d 1 37.054 -34.362 -47.348 0.00 0.00 0.001 A ATOM 14 C UNL d 1 36.935 -33.551 -46.221 0.00 0.00 0.000 A ATOM 15 C UNL d 1 37.669 -33.837 -45.071 0.00 0.00 0.001 A ATOM 16 C UNL d 1 38.561 -34.908 -45.064 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 37.914 -39.804 -43.463 0.00 0.00 0.294 C ATOM 18 O UNL d 1 38.584 -39.735 -42.451 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 36.681 -39.297 -43.677 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 36.585 -37.934 -44.115 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 35.889 -37.932 -45.472 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 34.884 -36.782 -45.570 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 34.778 -35.988 -44.281 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: -4.3 2.150 5.800 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 37.219 -35.241 -47.352 0.00 0.00 0.055 A ATOM 2 C UNL d 1 38.174 -36.192 -46.958 0.00 0.00 0.055 A ATOM 3 C UNL d 1 37.043 -34.071 -46.599 0.00 0.00 0.018 A ATOM 4 C UNL d 1 38.891 -35.986 -45.771 0.00 0.00 0.018 A ATOM 5 C UNL d 1 37.778 -33.869 -45.429 0.00 0.00 0.001 A ATOM 6 C UNL d 1 38.691 -34.832 -45.007 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 38.453 -37.435 -47.716 0.00 0.00 0.294 C ATOM 8 O UNL d 1 39.234 -37.475 -48.654 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 37.681 -38.449 -47.258 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 38.375 -39.654 -46.898 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 38.461 -39.703 -45.398 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 37.294 -39.660 -44.625 0.00 0.00 0.009 A ATOM 13 C UNL d 1 37.370 -39.472 -43.247 0.00 0.00 0.001 A ATOM 14 C UNL d 1 38.613 -39.338 -42.631 0.00 0.00 0.000 A ATOM 15 C UNL d 1 39.782 -39.444 -43.383 0.00 0.00 0.001 A ATOM 16 C UNL d 1 39.708 -39.634 -44.762 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 36.288 -35.449 -48.486 0.00 0.00 0.294 C ATOM 18 O UNL d 1 36.293 -34.779 -49.501 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 35.379 -36.374 -48.109 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 34.531 -36.064 -46.995 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 34.606 -37.232 -46.017 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 35.262 -36.805 -44.702 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 34.668 -35.525 -44.143 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: -4.3 1.769 5.568 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 36.206 -34.760 -46.288 0.00 0.00 0.055 A ATOM 2 C UNL d 1 35.401 -35.906 -46.195 0.00 0.00 0.055 A ATOM 3 C UNL d 1 36.185 -33.980 -47.453 0.00 0.00 0.018 A ATOM 4 C UNL d 1 34.635 -36.293 -47.304 0.00 0.00 0.018 A ATOM 5 C UNL d 1 35.403 -34.366 -48.544 0.00 0.00 0.001 A ATOM 6 C UNL d 1 34.640 -35.529 -48.476 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 35.332 -36.764 -44.988 0.00 0.00 0.294 C ATOM 8 O UNL d 1 34.745 -36.427 -43.971 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 36.053 -37.895 -45.172 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 36.518 -38.546 -43.979 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 37.741 -39.343 -44.337 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 38.974 -39.042 -43.744 0.00 0.00 0.009 A ATOM 13 C UNL d 1 40.147 -39.612 -44.234 0.00 0.00 0.001 A ATOM 14 C UNL d 1 40.094 -40.495 -45.311 0.00 0.00 0.000 A ATOM 15 C UNL d 1 38.866 -40.849 -45.866 0.00 0.00 0.001 A ATOM 16 C UNL d 1 37.691 -40.281 -45.376 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 37.183 -34.369 -45.244 0.00 0.00 0.294 C ATOM 18 O UNL d 1 36.885 -33.783 -44.221 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 38.420 -34.637 -45.715 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 38.985 -35.922 -45.418 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 39.593 -36.468 -46.706 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 38.594 -37.359 -47.448 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 38.232 -36.816 -48.818 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: -4.2 1.607 4.387 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 38.880 -40.859 -45.643 0.00 0.00 0.055 A ATOM 2 C UNL d 1 37.856 -40.846 -44.683 0.00 0.00 0.055 A ATOM 3 C UNL d 1 38.912 -41.863 -46.622 0.00 0.00 0.018 A ATOM 4 C UNL d 1 36.914 -41.886 -44.678 0.00 0.00 0.018 A ATOM 5 C UNL d 1 37.957 -42.881 -46.617 0.00 0.00 0.001 A ATOM 6 C UNL d 1 36.967 -42.902 -45.637 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 37.724 -39.803 -43.639 0.00 0.00 0.294 C ATOM 8 O UNL d 1 38.420 -39.780 -42.635 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 36.706 -38.963 -43.939 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 36.468 -38.737 -45.337 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 35.742 -37.427 -45.474 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 35.664 -36.794 -46.721 0.00 0.00 0.009 A ATOM 13 C UNL d 1 35.201 -35.483 -46.815 0.00 0.00 0.001 A ATOM 14 C UNL d 1 34.802 -34.802 -45.666 0.00 0.00 0.000 A ATOM 15 C UNL d 1 34.816 -35.446 -44.430 0.00 0.00 0.001 A ATOM 16 C UNL d 1 35.277 -36.758 -44.334 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 40.020 -39.912 -45.625 0.00 0.00 0.294 C ATOM 18 O UNL d 1 40.958 -39.994 -44.855 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 39.735 -38.907 -46.480 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 40.317 -37.622 -46.220 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 39.316 -36.818 -45.396 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 39.059 -35.449 -46.030 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 38.441 -34.463 -45.057 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: -4.2 2.159 6.317 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 35.956 -35.451 -46.670 0.00 0.00 0.055 A ATOM 2 C UNL d 1 36.600 -36.684 -46.481 0.00 0.00 0.055 A ATOM 3 C UNL d 1 35.065 -34.968 -45.700 0.00 0.00 0.018 A ATOM 4 C UNL d 1 36.285 -37.450 -45.349 0.00 0.00 0.018 A ATOM 5 C UNL d 1 34.775 -35.733 -44.569 0.00 0.00 0.001 A ATOM 6 C UNL d 1 35.373 -36.979 -44.399 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 37.584 -37.249 -47.434 0.00 0.00 0.294 C ATOM 8 O UNL d 1 37.255 -37.822 -48.461 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 38.842 -37.092 -46.960 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 39.674 -38.263 -46.980 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 39.403 -39.041 -45.722 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 38.720 -40.262 -45.785 0.00 0.00 0.009 A ATOM 13 C UNL d 1 38.263 -40.872 -44.619 0.00 0.00 0.001 A ATOM 14 C UNL d 1 38.496 -40.272 -43.383 0.00 0.00 0.000 A ATOM 15 C UNL d 1 39.230 -39.090 -43.306 0.00 0.00 0.001 A ATOM 16 C UNL d 1 39.690 -38.479 -44.472 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 36.082 -34.653 -47.912 0.00 0.00 0.294 C ATOM 18 O UNL d 1 35.618 -34.987 -48.985 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 36.912 -33.618 -47.655 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 38.254 -33.697 -48.154 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 39.197 -33.615 -46.958 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 38.497 -32.983 -45.752 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 38.424 -33.923 -44.562 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: -4.2 1.657 5.607 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 37.298 -35.133 -45.672 0.00 0.00 0.055 A ATOM 2 C UNL d 1 37.524 -36.514 -45.777 0.00 0.00 0.055 A ATOM 3 C UNL d 1 38.309 -34.227 -46.026 0.00 0.00 0.018 A ATOM 4 C UNL d 1 38.791 -36.969 -46.171 0.00 0.00 0.018 A ATOM 5 C UNL d 1 39.559 -34.693 -46.435 0.00 0.00 0.001 A ATOM 6 C UNL d 1 39.806 -36.063 -46.494 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 36.500 -37.539 -45.463 0.00 0.00 0.294 C ATOM 8 O UNL d 1 35.599 -37.831 -46.234 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 36.683 -38.019 -44.211 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 36.760 -39.449 -44.090 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 38.176 -39.859 -44.385 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 39.231 -39.331 -43.631 0.00 0.00 0.009 A ATOM 13 C UNL d 1 40.550 -39.521 -44.039 0.00 0.00 0.001 A ATOM 14 C UNL d 1 40.822 -40.249 -45.196 0.00 0.00 0.000 A ATOM 15 C UNL d 1 39.781 -40.833 -45.916 0.00 0.00 0.001 A ATOM 16 C UNL d 1 38.462 -40.646 -45.509 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 36.060 -34.555 -45.097 0.00 0.00 0.294 C ATOM 18 O UNL d 1 35.626 -34.839 -43.997 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 35.464 -33.818 -46.058 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 34.535 -34.478 -46.929 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 35.025 -34.284 -48.360 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 35.598 -35.586 -48.924 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 37.042 -35.443 -49.368 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: -4.2 1.701 3.436 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 39.108 -39.971 -45.245 0.00 0.00 0.055 A ATOM 2 C UNL d 1 37.764 -40.198 -44.908 0.00 0.00 0.055 A ATOM 3 C UNL d 1 39.784 -40.873 -46.080 0.00 0.00 0.018 A ATOM 4 C UNL d 1 37.137 -41.368 -45.360 0.00 0.00 0.018 A ATOM 5 C UNL d 1 39.142 -42.024 -46.538 0.00 0.00 0.001 A ATOM 6 C UNL d 1 37.824 -42.280 -46.167 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 36.964 -39.277 -44.067 0.00 0.00 0.294 C ATOM 8 O UNL d 1 36.946 -39.345 -42.847 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 36.239 -38.439 -44.843 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 35.731 -37.262 -44.196 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 35.546 -36.203 -45.247 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 34.844 -36.497 -46.423 0.00 0.00 0.009 A ATOM 13 C UNL d 1 34.864 -35.606 -47.494 0.00 0.00 0.001 A ATOM 14 C UNL d 1 35.576 -34.412 -47.392 0.00 0.00 0.000 A ATOM 15 C UNL d 1 36.224 -34.083 -46.204 0.00 0.00 0.001 A ATOM 16 C UNL d 1 36.203 -34.971 -45.130 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 39.911 -38.863 -44.675 0.00 0.00 0.294 C ATOM 18 O UNL d 1 40.161 -38.745 -43.491 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 40.153 -37.978 -45.665 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 39.257 -36.866 -45.804 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 38.998 -36.664 -47.293 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 37.965 -37.668 -47.811 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 38.564 -38.676 -48.774 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