MODEL 1 REMARK VINA RESULT: -5.9 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 11.680 3.405 -11.316 0.00 0.00 0.055 A ATOM 2 C UNL d 1 11.941 3.372 -9.938 0.00 0.00 0.055 A ATOM 3 C UNL d 1 12.682 3.809 -12.211 0.00 0.00 0.018 A ATOM 4 C UNL d 1 13.186 3.815 -9.469 0.00 0.00 0.018 A ATOM 5 C UNL d 1 13.924 4.229 -11.732 0.00 0.00 0.001 A ATOM 6 C UNL d 1 14.172 4.246 -10.362 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 10.954 2.921 -8.927 0.00 0.00 0.294 C ATOM 8 O UNL d 1 10.221 3.693 -8.328 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 11.049 1.584 -8.741 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 11.614 1.161 -7.490 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 12.825 0.324 -7.792 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 14.109 0.848 -7.593 0.00 0.00 0.009 A ATOM 13 C UNL d 1 15.226 0.175 -8.082 0.00 0.00 0.001 A ATOM 14 C UNL d 1 15.069 -1.031 -8.762 0.00 0.00 0.000 A ATOM 15 C UNL d 1 13.801 -1.592 -8.909 0.00 0.00 0.001 A ATOM 16 C UNL d 1 12.682 -0.921 -8.418 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 10.344 3.130 -11.896 0.00 0.00 0.294 C ATOM 18 O UNL d 1 10.030 2.074 -12.410 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 9.643 4.284 -11.881 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 9.659 5.093 -13.065 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 9.751 6.551 -12.628 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 11.183 6.914 -12.229 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 11.335 7.135 -10.735 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: -5.6 2.445 5.911 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 12.176 3.318 -10.325 0.00 0.00 0.055 A ATOM 2 C UNL d 1 10.787 3.223 -10.503 0.00 0.00 0.055 A ATOM 3 C UNL d 1 12.743 3.052 -9.070 0.00 0.00 0.018 A ATOM 4 C UNL d 1 9.977 2.929 -9.397 0.00 0.00 0.018 A ATOM 5 C UNL d 1 11.926 2.741 -7.982 0.00 0.00 0.001 A ATOM 6 C UNL d 1 10.543 2.694 -8.140 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 10.110 3.449 -11.803 0.00 0.00 0.294 C ATOM 8 O UNL d 1 9.941 2.559 -12.622 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 9.791 4.756 -11.947 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 9.454 5.178 -13.278 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 10.664 5.851 -13.866 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 11.613 5.098 -14.569 0.00 0.00 0.009 A ATOM 13 C UNL d 1 12.840 5.661 -14.914 0.00 0.00 0.001 A ATOM 14 C UNL d 1 13.121 6.982 -14.570 0.00 0.00 0.000 A ATOM 15 C UNL d 1 12.158 7.757 -13.926 0.00 0.00 0.001 A ATOM 16 C UNL d 1 10.929 7.197 -13.582 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 13.098 3.796 -11.383 0.00 0.00 0.294 C ATOM 18 O UNL d 1 13.875 3.078 -11.982 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 13.016 5.143 -11.423 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 14.123 5.897 -10.909 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 13.602 6.762 -9.766 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 12.790 7.944 -10.300 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 11.293 7.727 -10.176 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: -5.5 1.659 2.919 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 10.662 3.118 -10.169 0.00 0.00 0.055 A ATOM 2 C UNL d 1 11.846 3.784 -9.818 0.00 0.00 0.055 A ATOM 3 C UNL d 1 9.728 2.776 -9.180 0.00 0.00 0.018 A ATOM 4 C UNL d 1 12.110 4.037 -8.464 0.00 0.00 0.018 A ATOM 5 C UNL d 1 9.995 3.051 -7.837 0.00 0.00 0.001 A ATOM 6 C UNL d 1 11.190 3.667 -7.477 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 12.867 4.216 -10.803 0.00 0.00 0.294 C ATOM 8 O UNL d 1 12.993 5.379 -11.155 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 13.551 3.147 -11.272 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 14.797 2.860 -10.615 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 14.522 1.860 -9.527 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 13.536 0.882 -9.705 0.00 0.00 0.009 A ATOM 13 C UNL d 1 13.116 0.104 -8.628 0.00 0.00 0.001 A ATOM 14 C UNL d 1 13.686 0.291 -7.370 0.00 0.00 0.000 A ATOM 15 C UNL d 1 14.713 1.218 -7.198 0.00 0.00 0.001 A ATOM 16 C UNL d 1 15.137 1.995 -8.275 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 10.374 2.647 -11.545 0.00 0.00 0.294 C ATOM 18 O UNL d 1 10.880 1.660 -12.045 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 9.605 3.579 -12.148 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 10.202 4.373 -13.182 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 9.566 5.758 -13.127 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 10.632 6.853 -13.218 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 10.581 7.816 -12.046 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 1.825 2.989 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 11.802 4.678 -13.100 0.00 0.00 0.055 A ATOM 2 C UNL d 1 11.715 3.646 -12.153 0.00 0.00 0.055 A ATOM 3 C UNL d 1 13.053 5.208 -13.448 0.00 0.00 0.018 A ATOM 4 C UNL d 1 12.885 3.205 -11.516 0.00 0.00 0.018 A ATOM 5 C UNL d 1 14.211 4.747 -12.821 0.00 0.00 0.001 A ATOM 6 C UNL d 1 14.127 3.757 -11.845 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 10.440 3.003 -11.756 0.00 0.00 0.294 C ATOM 8 O UNL d 1 9.938 2.085 -12.388 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 9.919 3.621 -10.671 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 9.754 2.804 -9.500 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 11.039 2.856 -8.721 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 11.575 4.090 -8.330 0.00 0.00 0.009 A ATOM 13 C UNL d 1 12.868 4.163 -7.817 0.00 0.00 0.001 A ATOM 14 C UNL d 1 13.628 3.003 -7.679 0.00 0.00 0.000 A ATOM 15 C UNL d 1 13.080 1.764 -8.004 0.00 0.00 0.001 A ATOM 16 C UNL d 1 11.786 1.688 -8.517 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 10.613 5.335 -13.695 0.00 0.00 0.294 C ATOM 18 O UNL d 1 10.311 5.255 -14.870 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 10.063 6.126 -12.749 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 10.504 7.489 -12.677 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 10.910 7.768 -11.234 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 12.424 7.966 -11.120 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 13.060 7.028 -10.111 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 1.676 3.662 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 10.933 4.737 -12.482 0.00 0.00 0.055 A ATOM 2 C UNL d 1 12.259 5.142 -12.269 0.00 0.00 0.055 A ATOM 3 C UNL d 1 9.966 5.676 -12.871 0.00 0.00 0.018 A ATOM 4 C UNL d 1 12.583 6.502 -12.381 0.00 0.00 0.018 A ATOM 5 C UNL d 1 10.306 7.024 -12.998 0.00 0.00 0.001 A ATOM 6 C UNL d 1 11.609 7.440 -12.739 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 13.351 4.211 -11.896 0.00 0.00 0.294 C ATOM 8 O UNL d 1 14.050 3.647 -12.724 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 13.392 4.047 -10.553 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 14.564 3.400 -10.034 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 14.112 2.250 -9.176 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 14.567 2.138 -7.856 0.00 0.00 0.009 A ATOM 13 C UNL d 1 14.344 0.968 -7.134 0.00 0.00 0.001 A ATOM 14 C UNL d 1 13.656 -0.092 -7.721 0.00 0.00 0.000 A ATOM 15 C UNL d 1 13.144 0.035 -9.012 0.00 0.00 0.001 A ATOM 16 C UNL d 1 13.364 1.206 -9.735 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 10.452 3.360 -12.216 0.00 0.00 0.294 C ATOM 18 O UNL d 1 10.626 2.422 -12.969 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 9.685 3.399 -11.105 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 10.183 2.753 -9.925 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 10.766 3.833 -9.018 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 10.869 3.337 -7.574 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 10.421 1.895 -7.418 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: -5.4 2.500 5.354 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 10.453 2.988 -10.241 0.00 0.00 0.055 A ATOM 2 C UNL d 1 11.809 3.152 -9.916 0.00 0.00 0.055 A ATOM 3 C UNL d 1 9.506 2.791 -9.226 0.00 0.00 0.018 A ATOM 4 C UNL d 1 12.205 3.046 -8.575 0.00 0.00 0.018 A ATOM 5 C UNL d 1 9.912 2.707 -7.893 0.00 0.00 0.001 A ATOM 6 C UNL d 1 11.262 2.819 -7.568 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 12.869 3.404 -10.922 0.00 0.00 0.294 C ATOM 8 O UNL d 1 13.384 2.510 -11.577 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 13.200 4.716 -10.938 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 14.514 5.027 -11.428 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 14.355 5.849 -12.677 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 14.596 7.228 -12.646 0.00 0.00 0.009 A ATOM 13 C UNL d 1 14.232 8.029 -13.726 0.00 0.00 0.001 A ATOM 14 C UNL d 1 13.637 7.456 -14.848 0.00 0.00 0.000 A ATOM 15 C UNL d 1 13.452 6.076 -14.914 0.00 0.00 0.001 A ATOM 16 C UNL d 1 13.817 5.272 -13.835 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 9.959 2.904 -11.636 0.00 0.00 0.294 C ATOM 18 O UNL d 1 10.090 1.925 -12.346 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 9.505 4.127 -11.987 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 10.245 4.857 -12.976 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 9.667 6.267 -13.038 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 10.709 7.305 -12.611 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 11.124 7.151 -11.159 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: -5.3 1.954 6.173 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 11.899 1.592 -9.200 0.00 0.00 0.055 A ATOM 2 C UNL d 1 11.214 2.399 -10.122 0.00 0.00 0.055 A ATOM 3 C UNL d 1 11.537 1.611 -7.845 0.00 0.00 0.018 A ATOM 4 C UNL d 1 10.218 3.269 -9.656 0.00 0.00 0.018 A ATOM 5 C UNL d 1 10.530 2.468 -7.398 0.00 0.00 0.001 A ATOM 6 C UNL d 1 9.880 3.307 -8.300 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 11.505 2.411 -11.575 0.00 0.00 0.294 C ATOM 8 O UNL d 1 11.045 1.584 -12.348 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 12.377 3.402 -11.873 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 11.905 4.403 -12.788 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 11.825 5.706 -12.043 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 12.546 5.880 -10.854 0.00 0.00 0.009 A ATOM 13 C UNL d 1 12.303 6.985 -10.041 0.00 0.00 0.001 A ATOM 14 C UNL d 1 11.347 7.928 -10.416 0.00 0.00 0.000 A ATOM 15 C UNL d 1 10.672 7.796 -11.627 0.00 0.00 0.001 A ATOM 16 C UNL d 1 10.915 6.693 -12.444 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 13.082 0.775 -9.560 0.00 0.00 0.294 C ATOM 18 O UNL d 1 13.065 -0.437 -9.665 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 14.156 1.593 -9.585 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 15.191 1.369 -8.616 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 15.163 2.535 -7.633 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 14.731 3.828 -8.328 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 13.681 4.590 -7.542 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: -5.3 1.626 3.180 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 11.208 4.751 -10.796 0.00 0.00 0.055 A ATOM 2 C UNL d 1 10.904 3.489 -10.262 0.00 0.00 0.055 A ATOM 3 C UNL d 1 11.150 4.960 -12.181 0.00 0.00 0.018 A ATOM 4 C UNL d 1 10.612 2.432 -11.136 0.00 0.00 0.018 A ATOM 5 C UNL d 1 10.839 3.903 -13.039 0.00 0.00 0.001 A ATOM 6 C UNL d 1 10.584 2.637 -12.519 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 10.902 3.192 -8.810 0.00 0.00 0.294 C ATOM 8 O UNL d 1 10.045 3.617 -8.049 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 11.994 2.465 -8.476 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 11.744 1.254 -7.746 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 12.898 0.322 -7.994 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 14.211 0.808 -7.973 0.00 0.00 0.009 A ATOM 13 C UNL d 1 15.262 0.014 -8.426 0.00 0.00 0.001 A ATOM 14 C UNL d 1 15.008 -1.275 -8.892 0.00 0.00 0.000 A ATOM 15 C UNL d 1 13.714 -1.790 -8.857 0.00 0.00 0.001 A ATOM 16 C UNL d 1 12.661 -0.998 -8.402 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 11.701 5.882 -9.973 0.00 0.00 0.294 C ATOM 18 O UNL d 1 11.213 6.995 -9.986 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 12.840 5.484 -9.367 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 14.045 5.474 -10.146 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 14.747 4.143 -9.896 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 14.566 3.198 -11.086 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 14.727 3.902 -12.420 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: -5.3 2.621 4.092 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 12.185 4.616 -11.278 0.00 0.00 0.055 A ATOM 2 C UNL d 1 12.657 3.295 -11.285 0.00 0.00 0.055 A ATOM 3 C UNL d 1 10.814 4.872 -11.426 0.00 0.00 0.018 A ATOM 4 C UNL d 1 11.751 2.248 -11.510 0.00 0.00 0.018 A ATOM 5 C UNL d 1 9.920 3.820 -11.630 0.00 0.00 0.001 A ATOM 6 C UNL d 1 10.389 2.510 -11.687 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 14.082 2.932 -11.096 0.00 0.00 0.294 C ATOM 8 O UNL d 1 14.939 3.161 -11.936 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 14.250 2.276 -9.924 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 14.209 3.085 -8.738 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 12.861 2.896 -8.099 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 12.333 1.608 -7.942 0.00 0.00 0.009 A ATOM 13 C UNL d 1 11.002 1.435 -7.569 0.00 0.00 0.001 A ATOM 14 C UNL d 1 10.194 2.547 -7.339 0.00 0.00 0.000 A ATOM 15 C UNL d 1 10.728 3.831 -7.430 0.00 0.00 0.001 A ATOM 16 C UNL d 1 12.060 4.006 -7.802 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 13.079 5.797 -11.227 0.00 0.00 0.294 C ATOM 18 O UNL d 1 13.377 6.380 -10.203 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 13.347 6.166 -12.498 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 12.841 7.431 -12.949 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 12.098 7.192 -14.259 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 12.329 5.767 -14.767 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 11.038 4.984 -14.915 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