MODEL 1 REMARK VINA RESULT: -5.4 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 11.403 3.310 -11.046 0.00 0.00 0.055 C ATOM 2 C UNL d 1 11.466 3.483 -9.656 0.00 0.00 0.055 C ATOM 3 C UNL d 1 12.514 3.657 -11.836 0.00 0.00 0.018 C ATOM 4 C UNL d 1 12.554 4.172 -9.100 0.00 0.00 0.018 C ATOM 5 C UNL d 1 13.621 4.286 -11.266 0.00 0.00 0.001 C ATOM 6 C UNL d 1 13.618 4.589 -9.907 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 10.164 2.967 -11.789 0.00 0.00 0.294 C ATOM 8 O UNL d 1 10.012 1.896 -12.350 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 9.415 4.084 -11.958 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 9.731 4.963 -13.057 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 9.788 6.441 -12.679 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 11.161 6.916 -12.209 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 11.215 7.325 -10.739 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 10.436 2.970 -8.734 0.00 0.00 0.294 C ATOM 15 O UNL d 1 9.237 3.073 -8.933 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 11.030 2.488 -7.612 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 11.319 1.078 -7.587 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 12.819 0.791 -7.539 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 13.417 0.478 -8.910 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 14.755 1.176 -9.115 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: -5.4 0.481 5.364 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 11.548 3.663 -9.624 0.00 0.00 0.055 C ATOM 2 C UNL d 1 11.477 3.519 -11.017 0.00 0.00 0.055 C ATOM 3 C UNL d 1 12.690 4.249 -9.048 0.00 0.00 0.018 C ATOM 4 C UNL d 1 12.616 3.784 -11.792 0.00 0.00 0.018 C ATOM 5 C UNL d 1 13.797 4.568 -9.835 0.00 0.00 0.001 C ATOM 6 C UNL d 1 13.777 4.289 -11.199 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 10.583 3.058 -8.672 0.00 0.00 0.294 C ATOM 8 O UNL d 1 9.913 3.727 -7.904 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 10.781 1.718 -8.619 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 11.480 1.172 -7.480 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 12.617 0.221 -7.843 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 13.321 0.556 -9.156 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 14.737 1.103 -8.988 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 10.250 3.100 -11.721 0.00 0.00 0.294 C ATOM 15 O UNL d 1 10.070 1.976 -12.156 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 9.438 4.175 -11.896 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 9.695 4.999 -13.049 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 9.724 6.489 -12.705 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 11.122 7.002 -12.365 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 11.292 7.224 -10.867 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: -4.9 1.950 5.007 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 12.159 3.982 -12.326 0.00 0.00 0.055 C ATOM 2 C UNL d 1 12.276 4.919 -13.361 0.00 0.00 0.055 C ATOM 3 C UNL d 1 13.292 3.652 -11.561 0.00 0.00 0.018 C ATOM 4 C UNL d 1 13.550 5.368 -13.739 0.00 0.00 0.018 C ATOM 5 C UNL d 1 14.548 4.153 -11.904 0.00 0.00 0.001 C ATOM 6 C UNL d 1 14.684 4.970 -13.023 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 10.956 3.143 -12.092 0.00 0.00 0.294 C ATOM 8 O UNL d 1 10.624 2.248 -12.850 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 10.200 3.699 -11.115 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 9.900 2.909 -9.945 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 11.073 2.746 -8.983 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 11.453 4.021 -8.234 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 12.931 4.115 -7.861 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 11.114 5.469 -14.085 0.00 0.00 0.294 C ATOM 15 O UNL d 1 10.473 4.844 -14.912 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 10.959 6.781 -13.766 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 10.173 7.075 -12.597 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 10.950 7.892 -11.563 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 11.438 7.057 -10.380 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 12.953 7.119 -10.233 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: -4.9 1.972 4.740 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 12.319 3.167 -10.486 0.00 0.00 0.055 C ATOM 2 C UNL d 1 10.954 2.919 -10.681 0.00 0.00 0.055 C ATOM 3 C UNL d 1 12.835 3.202 -9.177 0.00 0.00 0.018 C ATOM 4 C UNL d 1 10.095 2.901 -9.572 0.00 0.00 0.018 C ATOM 5 C UNL d 1 11.981 3.120 -8.077 0.00 0.00 0.001 C ATOM 6 C UNL d 1 10.607 3.020 -8.276 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 13.251 3.599 -11.558 0.00 0.00 0.294 C ATOM 8 O UNL d 1 14.203 2.924 -11.910 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 13.033 4.905 -11.847 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 14.102 5.847 -11.615 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 13.975 6.627 -10.309 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 12.826 7.632 -10.286 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 11.454 7.014 -10.025 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 10.363 2.672 -12.010 0.00 0.00 0.294 C ATOM 15 O UNL d 1 10.636 1.707 -12.703 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 9.582 3.726 -12.363 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 10.097 4.600 -13.384 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 9.901 6.077 -13.041 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 10.896 6.997 -13.747 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 11.770 6.232 -14.733 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: -4.8 1.868 2.943 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 12.369 4.667 -13.245 0.00 0.00 0.055 C ATOM 2 C UNL d 1 12.335 3.811 -12.136 0.00 0.00 0.055 C ATOM 3 C UNL d 1 13.587 5.262 -13.621 0.00 0.00 0.018 C ATOM 4 C UNL d 1 13.466 3.712 -11.312 0.00 0.00 0.018 C ATOM 5 C UNL d 1 14.725 5.108 -12.829 0.00 0.00 0.001 C ATOM 6 C UNL d 1 14.651 4.374 -11.649 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 11.163 5.164 -13.953 0.00 0.00 0.294 C ATOM 8 O UNL d 1 10.581 4.505 -14.798 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 11.012 6.490 -13.714 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 10.201 6.897 -12.591 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 10.941 7.748 -11.563 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 11.473 6.964 -10.365 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 12.943 7.226 -10.046 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 11.158 2.995 -11.785 0.00 0.00 0.294 C ATOM 15 O UNL d 1 10.894 1.926 -12.309 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 10.385 3.671 -10.896 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 9.984 2.958 -9.712 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 11.155 2.700 -8.763 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 11.425 3.863 -7.808 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 12.907 4.211 -7.748 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: -4.7 2.074 4.793 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 11.351 4.405 -13.325 0.00 0.00 0.055 C ATOM 2 C UNL d 1 12.600 4.919 -12.948 0.00 0.00 0.055 C ATOM 3 C UNL d 1 10.629 5.032 -14.357 0.00 0.00 0.018 C ATOM 4 C UNL d 1 13.019 6.152 -13.469 0.00 0.00 0.018 C ATOM 5 C UNL d 1 11.084 6.226 -14.915 0.00 0.00 0.001 C ATOM 6 C UNL d 1 12.253 6.811 -14.436 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 10.623 3.348 -12.577 0.00 0.00 0.294 C ATOM 8 O UNL d 1 10.431 2.235 -13.036 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 10.012 3.897 -11.499 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 9.839 3.083 -10.320 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 11.122 2.850 -9.528 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 10.906 2.637 -8.032 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 10.677 3.922 -7.240 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 13.510 4.221 -12.020 0.00 0.00 0.294 C ATOM 15 O UNL d 1 13.586 3.008 -11.930 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 14.138 5.131 -11.230 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 13.575 5.353 -9.924 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 12.958 6.745 -9.784 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 11.452 6.765 -10.044 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 11.071 7.830 -11.064 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: -4.7 1.973 3.454 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 11.641 2.205 -9.762 0.00 0.00 0.055 C ATOM 2 C UNL d 1 12.146 1.199 -8.926 0.00 0.00 0.055 C ATOM 3 C UNL d 1 10.685 3.106 -9.258 0.00 0.00 0.018 C ATOM 4 C UNL d 1 11.554 0.989 -7.672 0.00 0.00 0.018 C ATOM 5 C UNL d 1 10.147 2.929 -7.984 0.00 0.00 0.001 C ATOM 6 C UNL d 1 10.545 1.841 -7.211 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 11.891 2.279 -11.223 0.00 0.00 0.294 C ATOM 8 O UNL d 1 11.301 1.576 -12.025 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 13.010 3.009 -11.454 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 12.872 4.288 -12.108 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 12.804 5.474 -11.150 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 11.452 6.185 -11.127 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 11.442 7.489 -10.332 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 13.283 0.337 -9.300 0.00 0.00 0.294 C ATOM 15 O UNL d 1 13.180 -0.853 -9.542 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 14.438 1.048 -9.217 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 15.133 1.008 -7.956 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 15.218 2.384 -7.295 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 14.844 3.529 -8.234 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 13.765 4.421 -7.634 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: -4.7 1.897 4.085 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 10.860 2.989 -10.489 0.00 0.00 0.055 C ATOM 2 C UNL d 1 12.225 3.210 -10.259 0.00 0.00 0.055 C ATOM 3 C UNL d 1 9.999 2.787 -9.394 0.00 0.00 0.018 C ATOM 4 C UNL d 1 12.739 3.038 -8.965 0.00 0.00 0.018 C ATOM 5 C UNL d 1 10.511 2.680 -8.101 0.00 0.00 0.001 C ATOM 6 C UNL d 1 11.885 2.756 -7.894 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 10.267 2.748 -11.828 0.00 0.00 0.294 C ATOM 8 O UNL d 1 10.631 1.837 -12.552 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 9.511 3.815 -12.186 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 9.929 4.602 -13.321 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 9.952 6.106 -13.064 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 10.975 6.871 -13.901 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 11.846 5.987 -14.791 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 13.163 3.621 -11.321 0.00 0.00 0.294 C ATOM 15 O UNL d 1 14.059 2.912 -11.744 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 12.937 4.920 -11.648 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 14.074 5.802 -11.624 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 14.087 6.703 -10.389 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 12.698 6.928 -9.793 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 11.941 8.029 -10.526 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: -4.7 1.736 3.745 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 10.993 3.799 -12.381 0.00 0.00 0.055 C ATOM 2 C UNL d 1 12.112 4.521 -11.943 0.00 0.00 0.055 C ATOM 3 C UNL d 1 9.900 4.490 -12.937 0.00 0.00 0.018 C ATOM 4 C UNL d 1 12.047 5.921 -11.890 0.00 0.00 0.018 C ATOM 5 C UNL d 1 9.870 5.884 -12.938 0.00 0.00 0.001 C ATOM 6 C UNL d 1 10.921 6.598 -12.369 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 10.777 2.353 -12.123 0.00 0.00 0.294 C ATOM 8 O UNL d 1 10.257 1.612 -12.939 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 10.987 2.093 -10.809 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 10.177 2.783 -9.835 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 10.614 2.563 -8.389 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 11.095 3.827 -7.679 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 10.116 4.378 -6.646 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 13.373 3.876 -11.531 0.00 0.00 0.294 C ATOM 15 O UNL d 1 14.119 3.295 -12.299 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 13.494 3.939 -10.179 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 14.727 3.454 -9.616 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 14.499 2.371 -8.561 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 13.953 1.068 -9.143 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 13.449 0.131 -8.052 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