MODEL 1 REMARK VINA RESULT: -4.7 0.000 0.000 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 15.459 42.635 25.512 0.00 0.00 0.055 C ATOM 2 C UNL d 1 15.118 43.074 26.799 0.00 0.00 0.055 C ATOM 3 C UNL d 1 16.661 43.074 24.929 0.00 0.00 0.018 C ATOM 4 C UNL d 1 15.879 44.085 27.402 0.00 0.00 0.018 C ATOM 5 C UNL d 1 17.447 44.035 25.565 0.00 0.00 0.001 C ATOM 6 C UNL d 1 17.030 44.577 26.777 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 14.543 41.885 24.616 0.00 0.00 0.294 C ATOM 8 O UNL d 1 14.464 40.668 24.630 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 14.065 42.717 23.659 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 12.796 43.367 23.886 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 12.895 44.876 24.092 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 14.171 45.504 23.534 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 14.846 46.497 24.477 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 13.985 42.519 27.564 0.00 0.00 0.294 C ATOM 15 O UNL d 1 13.979 41.402 28.051 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 12.944 43.392 27.532 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 12.511 43.929 28.795 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 12.133 45.407 28.702 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 12.733 46.107 27.483 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 12.047 47.438 27.202 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 2 REMARK VINA RESULT: -4.7 1.956 4.425 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 14.806 44.509 26.897 0.00 0.00 0.055 C ATOM 2 C UNL d 1 14.833 45.084 25.619 0.00 0.00 0.055 C ATOM 3 C UNL d 1 16.006 44.054 27.474 0.00 0.00 0.018 C ATOM 4 C UNL d 1 16.013 45.023 24.864 0.00 0.00 0.018 C ATOM 5 C UNL d 1 17.191 44.055 26.739 0.00 0.00 0.001 C ATOM 6 C UNL d 1 17.183 44.493 25.418 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 13.563 44.153 27.627 0.00 0.00 0.294 C ATOM 8 O UNL d 1 12.923 44.970 28.267 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 13.442 42.805 27.682 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 13.002 42.106 26.499 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 13.865 40.903 26.127 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 14.989 41.217 25.142 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 14.516 41.816 23.819 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 13.668 45.761 25.017 0.00 0.00 0.294 C ATOM 15 O UNL d 1 12.961 45.259 24.160 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 13.595 47.036 25.481 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 13.470 48.077 24.495 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 14.819 48.481 23.899 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 14.873 48.340 22.379 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 16.113 47.579 21.927 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 3 REMARK VINA RESULT: -4.6 1.834 3.067 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 14.726 43.400 27.273 0.00 0.00 0.055 C ATOM 2 C UNL d 1 14.127 44.532 26.704 0.00 0.00 0.055 C ATOM 3 C UNL d 1 16.129 43.326 27.353 0.00 0.00 0.018 C ATOM 4 C UNL d 1 14.932 45.479 26.055 0.00 0.00 0.018 C ATOM 5 C UNL d 1 16.924 44.307 26.760 0.00 0.00 0.001 C ATOM 6 C UNL d 1 16.325 45.356 26.068 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 13.994 42.157 27.629 0.00 0.00 0.294 C ATOM 8 O UNL d 1 13.328 42.058 28.645 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 14.405 41.145 26.826 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 13.504 40.673 25.802 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 13.667 41.373 24.456 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 15.118 41.558 24.015 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 15.417 42.920 23.393 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 12.675 44.784 26.753 0.00 0.00 0.294 C ATOM 15 O UNL d 1 11.881 44.327 25.949 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 12.402 45.676 27.741 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 11.491 46.742 27.417 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 12.195 47.934 26.770 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 12.111 47.929 25.244 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 13.384 48.472 24.608 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 4 REMARK VINA RESULT: -4.6 1.934 3.607 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 14.586 44.930 25.793 0.00 0.00 0.055 C ATOM 2 C UNL d 1 14.720 44.321 27.048 0.00 0.00 0.055 C ATOM 3 C UNL d 1 15.709 45.034 24.952 0.00 0.00 0.018 C ATOM 4 C UNL d 1 16.001 44.000 27.521 0.00 0.00 0.018 C ATOM 5 C UNL d 1 16.972 44.653 25.406 0.00 0.00 0.001 C ATOM 6 C UNL d 1 17.125 44.183 26.708 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 13.376 45.667 25.348 0.00 0.00 0.294 C ATOM 8 O UNL d 1 12.574 45.193 24.561 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 13.473 46.965 25.723 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 13.256 47.986 24.727 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 14.516 48.397 23.969 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 14.623 47.810 22.564 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 16.056 47.596 22.080 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 13.570 43.994 27.911 0.00 0.00 0.294 C ATOM 15 O UNL d 1 13.334 44.553 28.968 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 12.910 42.921 27.400 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 13.375 41.621 27.806 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 13.326 40.602 26.668 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 13.650 41.208 25.302 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 15.152 41.257 25.050 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 5 REMARK VINA RESULT: -4.6 1.740 4.438 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 14.039 44.303 26.258 0.00 0.00 0.055 C ATOM 2 C UNL d 1 14.609 43.348 27.111 0.00 0.00 0.055 C ATOM 3 C UNL d 1 14.863 45.273 25.658 0.00 0.00 0.018 C ATOM 4 C UNL d 1 15.948 43.490 27.501 0.00 0.00 0.018 C ATOM 5 C UNL d 1 16.211 45.369 26.004 0.00 0.00 0.001 C ATOM 6 C UNL d 1 16.740 44.509 26.963 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 12.578 44.502 26.084 0.00 0.00 0.294 C ATOM 8 O UNL d 1 11.929 43.896 25.248 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 12.186 45.600 26.775 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 11.551 45.414 28.057 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 12.496 45.549 29.248 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 11.849 45.260 30.600 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 12.736 45.575 31.802 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 13.864 42.184 27.627 0.00 0.00 0.294 C ATOM 15 O UNL d 1 13.109 42.232 28.582 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 14.242 41.067 26.951 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 13.274 40.496 26.051 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 13.555 40.851 24.591 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 15.016 41.211 24.328 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 15.147 42.312 23.283 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 6 REMARK VINA RESULT: -4.6 0.141 3.610 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 15.056 43.185 26.770 0.00 0.00 0.055 C ATOM 2 C UNL d 1 15.377 42.791 25.464 0.00 0.00 0.055 C ATOM 3 C UNL d 1 15.894 44.094 27.443 0.00 0.00 0.018 C ATOM 4 C UNL d 1 16.618 43.157 24.923 0.00 0.00 0.018 C ATOM 5 C UNL d 1 17.098 44.503 26.871 0.00 0.00 0.001 C ATOM 6 C UNL d 1 17.483 43.995 25.634 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 13.990 42.559 27.594 0.00 0.00 0.294 C ATOM 8 O UNL d 1 14.062 41.410 27.995 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 12.885 43.343 27.574 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 12.460 43.961 28.807 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 12.217 45.464 28.702 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 12.681 46.084 27.386 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 12.215 47.522 27.169 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 14.464 42.002 24.615 0.00 0.00 0.294 C ATOM 15 O UNL d 1 14.329 40.794 24.706 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 13.910 42.808 23.672 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 12.677 43.463 24.024 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 12.781 44.986 23.938 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 14.125 45.469 23.396 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 14.828 46.400 24.376 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 7 REMARK VINA RESULT: -4.6 1.804 3.892 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 14.062 44.362 26.611 0.00 0.00 0.055 C ATOM 2 C UNL d 1 14.703 43.232 27.135 0.00 0.00 0.055 C ATOM 3 C UNL d 1 14.834 45.403 26.063 0.00 0.00 0.018 C ATOM 4 C UNL d 1 16.098 43.240 27.278 0.00 0.00 0.018 C ATOM 5 C UNL d 1 16.226 45.375 26.153 0.00 0.00 0.001 C ATOM 6 C UNL d 1 16.854 44.317 26.805 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 12.613 44.648 26.766 0.00 0.00 0.294 C ATOM 8 O UNL d 1 11.778 44.248 25.973 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 12.438 45.599 27.716 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 11.492 46.658 27.461 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 12.103 47.902 26.822 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 12.077 47.900 25.295 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 13.366 48.396 24.644 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 13.978 42.016 27.549 0.00 0.00 0.294 C ATOM 15 O UNL d 1 13.319 41.935 28.571 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 14.260 41.004 26.687 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 13.262 40.702 25.695 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 13.538 41.395 24.361 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 15.009 41.346 23.949 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 15.520 42.716 23.520 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 8 REMARK VINA RESULT: -4.5 2.097 5.322 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 12.855 41.478 26.855 0.00 0.00 0.055 C ATOM 2 C UNL d 1 13.455 40.717 25.843 0.00 0.00 0.055 C ATOM 3 C UNL d 1 11.967 40.856 27.752 0.00 0.00 0.018 C ATOM 4 C UNL d 1 13.019 39.402 25.623 0.00 0.00 0.018 C ATOM 5 C UNL d 1 11.585 39.527 27.565 0.00 0.00 0.001 C ATOM 6 C UNL d 1 12.073 38.817 26.471 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 12.926 42.958 26.941 0.00 0.00 0.294 C ATOM 8 O UNL d 1 12.594 43.685 26.020 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 13.643 43.313 28.035 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 13.206 44.457 28.800 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 11.897 44.241 29.554 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 12.038 44.253 31.074 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 12.748 45.485 31.630 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 14.539 41.232 24.984 0.00 0.00 0.294 C ATOM 15 O UNL d 1 14.427 41.404 23.783 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 15.675 41.365 25.718 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 16.447 42.560 25.504 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 16.966 43.160 26.811 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 16.986 44.688 26.807 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 15.804 45.265 26.040 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 9 REMARK VINA RESULT: -4.4 1.835 4.245 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 15.775 44.513 24.883 0.00 0.00 0.055 C ATOM 2 C UNL d 1 16.028 43.139 24.771 0.00 0.00 0.055 C ATOM 3 C UNL d 1 16.366 45.242 25.932 0.00 0.00 0.018 C ATOM 4 C UNL d 1 16.705 42.481 25.808 0.00 0.00 0.018 C ATOM 5 C UNL d 1 17.092 44.587 26.927 0.00 0.00 0.001 C ATOM 6 C UNL d 1 17.218 43.201 26.891 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 14.757 45.243 24.085 0.00 0.00 0.294 C ATOM 8 O UNL d 1 15.057 46.056 23.228 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 13.534 45.064 24.640 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 12.894 46.194 25.270 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 12.956 46.176 26.795 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 12.514 44.858 27.427 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 13.641 44.068 28.087 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 15.615 42.338 23.604 0.00 0.00 0.294 C ATOM 15 O UNL d 1 15.905 42.618 22.454 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 14.789 41.338 24.008 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 13.376 41.611 23.971 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 12.746 41.611 25.364 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 13.405 40.622 26.325 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 12.583 39.349 26.475 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL