MODEL 1 REMARK VINA RESULT: -5.7 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 -5.969 -2.548 0.652 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -6.961 -3.225 -0.070 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -6.310 -1.386 1.370 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -8.224 -2.634 -0.221 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -7.588 -0.838 1.266 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -8.529 -1.435 0.431 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -4.518 -2.848 0.562 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -3.988 -3.725 1.223 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -3.893 -1.858 -0.121 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -3.883 -1.919 -1.563 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.700 -0.822 -2.240 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -5.995 -1.311 -2.885 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -7.128 -0.288 -2.873 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 -6.744 -4.547 -0.688 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -6.160 -4.713 -1.745 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -7.387 -5.499 0.038 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -6.701 -5.999 1.201 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -7.351 -5.535 2.505 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -6.342 -5.294 3.627 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -6.374 -3.850 4.112 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: -5.6 1.588 4.383 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 -7.572 -2.262 -0.561 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -6.819 -3.061 -1.433 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -7.973 -0.978 -0.972 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -6.319 -2.499 -2.617 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -7.523 -0.449 -2.182 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -6.655 -1.191 -2.979 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -7.820 -2.589 0.866 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -8.866 -3.080 1.254 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -6.858 -2.020 1.634 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -6.844 -2.316 3.046 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -5.865 -3.418 3.444 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -6.530 -4.722 3.878 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -6.904 -5.651 2.725 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 -6.522 -4.481 -1.169 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -7.354 -5.289 -0.796 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -5.186 -4.697 -1.295 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -4.482 -5.108 -0.109 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -3.804 -3.937 0.602 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -3.231 -2.897 -0.361 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -3.877 -1.532 -0.164 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: -5.6 1.559 4.745 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 -7.490 -1.863 -0.663 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -6.819 -2.657 -1.603 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -8.000 -0.611 -1.054 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -6.501 -2.113 -2.857 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -7.733 -0.104 -2.326 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -6.942 -0.834 -3.208 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -7.538 -2.153 0.792 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -6.570 -2.011 1.520 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -8.680 -2.822 1.083 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -8.724 -3.611 2.291 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -8.484 -5.102 2.074 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -7.088 -5.578 2.469 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -6.521 -4.898 3.713 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 -6.424 -4.054 -1.341 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -7.208 -4.930 -1.019 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -5.071 -4.163 -1.404 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -4.352 -4.018 -0.165 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -3.226 -2.989 -0.262 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -3.730 -1.561 -0.467 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -3.428 -1.052 -1.870 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: -5.6 2.098 4.116 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 -7.313 -2.357 -1.167 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -7.086 -3.722 -0.949 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -6.820 -1.752 -2.338 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -6.214 -4.416 -1.801 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -6.003 -2.468 -3.214 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -5.661 -3.784 -2.919 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -7.874 -1.431 -0.151 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -8.894 -0.790 -0.340 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -6.960 -1.229 0.830 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -7.412 -1.234 2.200 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.105 0.051 2.965 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -8.013 0.299 4.167 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -8.518 -0.972 4.846 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 -7.726 -4.480 0.143 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -8.882 -4.318 0.492 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -6.803 -5.275 0.745 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -6.189 -4.761 1.942 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -6.791 -5.365 3.211 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -5.973 -5.067 4.467 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -5.904 -3.573 4.753 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: -5.6 2.139 3.981 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 -6.924 -2.836 -1.562 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -7.651 -2.559 -0.396 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -6.613 -4.171 -1.882 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -7.889 -3.590 0.524 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -6.910 -5.200 -0.989 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -7.502 -4.903 0.236 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -6.272 -1.802 -2.405 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -6.906 -1.026 -3.098 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -4.941 -2.051 -2.476 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -4.044 -1.200 -1.732 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.918 -1.563 -0.256 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -3.319 -2.944 0.002 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -4.108 -3.797 0.993 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 -8.189 -1.222 -0.082 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -9.231 -0.786 -0.540 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -7.295 -0.542 0.683 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -7.737 -0.141 1.993 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -6.876 -0.738 3.106 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -7.497 -1.976 3.751 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -6.459 -2.804 4.498 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: -5.6 2.074 4.313 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 -7.632 -2.220 -0.516 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -6.886 -2.929 -1.468 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -8.084 -0.922 -0.820 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -6.444 -2.267 -2.623 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -7.691 -0.293 -2.001 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -6.830 -0.948 -2.878 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -7.821 -2.656 0.890 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -8.912 -2.963 1.340 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -6.696 -2.394 1.600 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -6.830 -1.745 2.882 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.117 -0.248 2.797 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -7.946 0.299 3.958 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -8.535 -0.774 4.870 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 -6.539 -4.354 -1.319 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -7.293 -5.190 -0.852 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -5.240 -4.544 -1.668 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -4.372 -5.097 -0.662 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -3.898 -4.045 0.341 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -3.134 -2.893 -0.310 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -3.872 -1.569 -0.156 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: -5.5 1.626 3.117 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 -6.821 -2.307 -1.543 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -7.438 -1.612 -0.494 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -6.696 -1.689 -2.802 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -8.087 -0.399 -0.764 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -7.291 -0.451 -3.045 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -8.029 0.169 -2.041 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -6.455 -3.745 -1.491 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -7.240 -4.608 -1.139 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -5.112 -3.875 -1.621 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -4.316 -4.002 -0.424 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.216 -2.953 -0.290 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -3.684 -1.519 -0.531 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -3.373 -0.982 -1.926 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 -7.440 -2.096 0.899 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -6.454 -2.103 1.615 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -8.658 -2.622 1.196 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -8.732 -3.468 2.358 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -8.766 -4.953 1.996 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -7.418 -5.649 2.179 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -6.738 -5.229 3.476 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: -5.5 1.692 3.449 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 -6.333 -1.134 -1.895 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -7.099 -1.146 -0.722 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -6.674 -0.249 -2.935 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -8.298 -0.419 -0.679 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -7.836 0.519 -2.858 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -8.673 0.396 -1.752 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -5.286 -2.136 -2.219 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -4.122 -2.000 -1.883 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -5.769 -3.016 -3.130 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -5.581 -4.426 -2.889 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.133 -4.911 -1.552 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -5.128 -5.684 -0.701 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -4.381 -4.830 0.321 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 -6.706 -1.892 0.488 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -5.696 -1.659 1.129 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -7.571 -2.920 0.689 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -7.695 -3.409 2.037 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -7.855 -4.928 2.094 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -6.854 -5.605 3.031 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -6.236 -4.612 4.007 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: -5.4 1.716 4.462 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 -7.614 -1.657 -0.610 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -6.865 -2.240 -1.641 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -8.276 -0.436 -0.842 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -6.632 -1.511 -2.816 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -8.089 0.254 -2.040 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -7.228 -0.260 -3.005 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -7.607 -2.129 0.798 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -6.700 -1.872 1.570 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -8.575 -3.062 0.966 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -8.548 -3.870 2.162 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.799 -5.191 2.007 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -6.952 -5.578 3.218 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -6.265 -4.401 3.906 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 -6.303 -3.601 -1.555 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -6.969 -4.596 -1.329 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -4.949 -3.540 -1.652 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -4.227 -3.234 -0.445 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -4.334 -4.349 0.596 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -3.804 -5.693 0.097 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -4.792 -6.821 0.361 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