MODEL 1 REMARK VINA RESULT: -7.4 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 -5.963 -2.125 4.254 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -6.972 -1.566 3.456 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -6.301 -2.952 5.336 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -8.314 -1.789 3.798 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -7.640 -3.181 5.654 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -8.647 -2.589 4.896 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -6.704 -0.715 2.272 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -6.244 0.413 2.359 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -7.102 -1.343 1.141 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -6.416 -0.966 -0.063 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -5.811 -2.208 -0.656 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -5.953 -3.439 -0.002 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -5.209 -4.542 -0.415 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -4.329 -4.426 -1.489 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -4.230 -3.223 -2.185 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -4.974 -2.118 -1.776 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 -4.525 -1.806 4.086 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -3.874 -1.161 4.886 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -4.154 -2.215 2.854 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -2.785 -2.022 2.469 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -2.747 -1.893 0.949 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -1.408 -1.315 0.483 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -1.315 -1.206 -1.028 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: -7.4 1.613 5.314 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 -4.609 -2.271 -1.463 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -5.580 -2.519 -0.480 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -3.950 -3.342 -2.085 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -5.826 -3.841 -0.084 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -4.219 -4.655 -1.694 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -5.145 -4.905 -0.684 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -6.351 -1.450 0.198 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -7.430 -1.051 -0.213 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -5.658 -0.968 1.256 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -6.437 -0.607 2.407 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.045 -1.524 3.533 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -7.029 -2.091 4.352 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -6.671 -2.748 5.527 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -5.329 -2.854 5.884 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -4.339 -2.349 5.042 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -4.695 -1.693 3.865 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 -4.149 -0.909 -1.823 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -4.877 0.064 -1.870 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -2.862 -1.001 -2.223 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -1.885 -0.222 -1.519 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -0.967 -1.190 -0.780 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -1.108 -1.030 0.735 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -2.257 -1.843 1.304 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: -7.3 1.632 5.412 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 -3.811 -3.156 -0.830 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -5.198 -3.030 -0.659 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -3.278 -4.319 -1.405 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -6.028 -4.105 -1.006 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -4.117 -5.375 -1.764 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -5.490 -5.275 -1.551 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -5.848 -1.822 -0.097 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -5.856 -0.746 -0.676 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -6.343 -2.083 1.135 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -7.284 -1.128 1.651 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -7.681 -1.573 3.031 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -6.697 -1.927 3.964 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -7.054 -2.556 5.155 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -8.394 -2.824 5.426 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -9.384 -2.418 4.533 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -9.030 -1.787 3.342 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 -2.838 -2.155 -0.332 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -2.431 -1.217 -0.991 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -2.400 -2.570 0.876 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -2.401 -1.621 1.951 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -3.337 -2.150 3.033 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -2.818 -1.794 4.428 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -1.328 -1.508 4.440 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: -7.3 1.754 4.846 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 -5.256 -2.049 3.911 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -4.795 -1.964 2.588 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -4.342 -2.029 4.975 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -3.413 -1.931 2.349 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -2.970 -1.976 4.724 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -2.505 -1.942 3.412 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -5.691 -1.939 1.408 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -6.188 -0.909 0.978 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -5.910 -3.195 0.955 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -6.034 -3.338 -0.469 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.769 -3.971 -0.979 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -4.784 -5.291 -1.448 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -3.588 -5.958 -1.704 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -2.372 -5.308 -1.504 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -2.349 -3.975 -1.099 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -3.545 -3.304 -0.845 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 -6.679 -2.268 4.262 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -7.609 -1.717 3.704 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -6.717 -3.037 5.371 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -7.757 -2.784 6.326 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -8.790 -3.898 6.190 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -10.109 -3.356 5.635 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -10.971 -4.440 5.014 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: -7.2 0.856 1.528 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 -6.793 -1.766 4.273 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -7.690 -1.484 3.231 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -7.233 -2.462 5.409 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -9.038 -1.844 3.376 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -8.573 -2.831 5.532 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -9.479 -2.510 4.524 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -7.301 -0.790 1.980 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -6.871 0.354 1.965 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -7.557 -1.574 0.908 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -6.894 -1.208 -0.313 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -5.844 -2.247 -0.595 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -4.862 -2.008 -1.565 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -4.034 -3.042 -1.996 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -4.174 -4.317 -1.452 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -5.105 -4.549 -0.441 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -5.933 -3.515 -0.007 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 -5.395 -1.272 4.296 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -5.086 -0.118 4.523 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -4.596 -2.277 3.876 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -3.256 -2.323 4.386 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -2.317 -1.909 3.257 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -3.000 -2.058 1.895 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -2.122 -1.592 0.748 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: -7.2 2.063 6.236 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 -4.271 -3.722 -1.316 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -2.927 -3.659 -0.918 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -4.772 -4.887 -1.916 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -2.083 -4.746 -1.192 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -3.926 -5.969 -2.165 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -2.579 -5.894 -1.817 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -2.326 -2.484 -0.243 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.682 -1.636 -0.841 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -2.542 -2.547 1.092 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -3.494 -1.609 1.620 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.967 -2.133 2.947 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -5.243 -2.699 3.063 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -5.777 -2.973 4.321 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -5.036 -2.696 5.467 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -3.741 -2.193 5.359 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -3.204 -1.919 4.102 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 -5.196 -2.566 -1.236 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -4.988 -1.492 -1.767 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -6.178 -2.884 -0.365 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -7.389 -2.117 -0.414 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -7.511 -1.362 0.906 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -6.766 -0.027 0.844 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -6.516 0.566 2.218 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: -7.1 1.588 5.381 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 -5.675 -1.525 0.691 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -5.410 -1.214 2.033 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -6.410 -0.634 -0.105 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -5.948 -0.039 2.579 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -6.923 0.541 0.446 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -6.706 0.832 1.790 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -4.610 -2.078 2.933 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -3.389 -2.115 2.900 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -5.423 -2.833 3.708 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -5.388 -2.553 5.116 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.799 -2.619 5.633 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -7.042 -2.958 6.970 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -8.336 -3.247 7.397 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -9.396 -3.187 6.495 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -9.173 -2.787 5.178 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -7.879 -2.496 4.749 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 -5.306 -2.820 0.071 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -5.620 -3.904 0.524 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -4.461 -2.563 -0.950 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -3.556 -3.602 -1.348 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -2.224 -3.348 -0.648 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -1.666 -1.972 -1.017 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -1.264 -1.160 0.200 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: -7.1 0.977 3.767 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 -6.341 -1.683 3.669 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -5.363 -2.130 4.571 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -7.698 -1.927 3.926 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -5.759 -2.878 5.690 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -8.080 -2.656 5.053 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -7.112 -3.145 5.927 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -3.912 -1.882 4.397 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -3.219 -1.377 5.268 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -3.522 -2.228 3.148 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -2.150 -1.956 2.820 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.076 -1.690 1.342 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -2.806 -2.484 0.449 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -2.569 -2.399 -0.922 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -1.609 -1.513 -1.408 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -0.924 -0.674 -0.532 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -1.161 -0.756 0.839 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 -6.015 -1.044 2.372 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -5.859 0.153 2.225 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -6.086 -1.993 1.414 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -6.461 -1.583 0.092 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -6.713 -2.844 -0.729 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -5.798 -3.984 -0.275 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -5.408 -4.908 -1.415 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: -7.1 1.934 5.763 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 -4.642 -2.078 2.354 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -5.157 -2.038 3.659 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -3.256 -2.043 2.145 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -4.272 -1.893 4.737 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -2.384 -1.917 3.229 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -2.891 -1.827 4.523 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -6.604 -2.111 3.972 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -7.437 -1.411 3.415 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -6.825 -2.990 4.977 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -7.740 -2.561 5.998 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -8.904 -3.513 6.002 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -8.827 -4.713 6.721 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -9.795 -5.700 6.546 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -10.851 -5.489 5.662 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -10.971 -4.273 4.991 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -10.004 -3.284 5.166 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 -5.497 -2.050 1.144 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -5.935 -1.031 0.645 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -5.805 -3.326 0.826 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -5.927 -3.659 -0.563 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -4.534 -4.002 -1.081 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -4.474 -5.448 -1.577 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -3.065 -5.886 -1.931 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