MODEL 1 REMARK VINA RESULT: -5.5 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 -3.862 14.528 -16.752 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -4.970 14.179 -15.964 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -3.854 14.232 -18.123 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -6.029 13.473 -16.553 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -4.923 13.545 -18.700 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -6.004 13.153 -17.914 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -5.079 14.488 -14.519 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -5.428 15.583 -14.102 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -4.680 13.428 -13.779 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -3.396 13.551 -13.145 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.515 12.456 -13.680 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -3.063 11.431 -14.461 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -2.309 10.300 -14.764 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -1.000 10.191 -14.299 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -0.425 11.234 -13.576 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -1.177 12.368 -13.273 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 -2.621 15.113 -16.191 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -2.595 16.104 -15.487 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -1.574 14.451 -16.727 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -0.329 15.153 -16.850 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 0.611 14.619 -15.775 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 1.144 15.756 -14.900 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 2.443 15.396 -14.202 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: -5.5 1.874 5.312 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 -0.947 13.807 -14.475 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -2.111 14.582 -14.351 0.00 0.00 0.055 A ATOM 3 C UNL d 1 0.076 14.211 -15.345 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -2.260 15.720 -15.157 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -0.077 15.357 -16.127 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -1.250 16.103 -16.045 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -3.222 14.250 -13.428 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -3.269 14.655 -12.277 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -4.096 13.407 -14.027 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -5.465 13.841 -14.064 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -5.763 14.298 -15.465 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -5.792 13.371 -16.515 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -5.837 13.809 -17.837 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -5.866 15.173 -18.117 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -5.902 16.101 -17.078 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -5.859 15.666 -15.754 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 -0.771 12.496 -13.805 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -0.580 12.364 -12.612 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -0.706 11.548 -14.765 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -1.936 11.114 -15.362 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -2.399 9.868 -14.614 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -2.034 8.599 -15.388 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -2.179 7.342 -14.550 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: -5.1 1.632 5.164 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 -3.593 13.446 -15.331 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -2.783 14.395 -15.973 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -4.712 12.917 -15.990 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -3.148 14.853 -17.247 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -5.054 13.367 -17.267 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -4.282 14.345 -17.889 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -1.561 14.976 -15.365 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.585 15.972 -14.658 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -0.465 14.290 -15.765 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 0.616 14.228 -14.822 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 1.861 14.702 -15.519 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 3.016 14.986 -14.778 0.00 0.00 0.009 A ATOM 13 C UNL d 1 4.091 15.640 -15.376 0.00 0.00 0.001 A ATOM 14 C UNL d 1 4.023 16.004 -16.720 0.00 0.00 0.000 A ATOM 15 C UNL d 1 2.905 15.668 -17.481 0.00 0.00 0.001 A ATOM 16 C UNL d 1 1.829 15.012 -16.885 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 -3.396 13.033 -13.921 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -3.403 13.803 -12.980 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -3.063 11.724 -13.918 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -1.672 11.387 -14.018 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -1.541 10.266 -15.044 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -2.610 9.193 -14.822 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -2.046 7.786 -14.884 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: -5.1 1.742 5.048 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 -3.817 14.114 -15.039 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -2.873 15.142 -15.187 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -4.581 14.026 -13.867 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -2.660 16.030 -14.122 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -4.373 14.928 -12.822 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -3.403 15.920 -12.943 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -2.052 15.332 -16.407 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -2.482 15.874 -17.414 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -0.832 14.770 -16.246 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 0.220 15.303 -17.066 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 1.511 15.157 -16.310 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 1.533 15.326 -14.919 0.00 0.00 0.009 A ATOM 13 C UNL d 1 2.747 15.422 -14.243 0.00 0.00 0.001 A ATOM 14 C UNL d 1 3.945 15.340 -14.950 0.00 0.00 0.000 A ATOM 15 C UNL d 1 3.933 15.108 -16.324 0.00 0.00 0.001 A ATOM 16 C UNL d 1 2.720 15.009 -17.002 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 -3.989 13.023 -16.028 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -4.539 13.161 -17.104 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -3.578 11.874 -15.450 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -2.203 11.498 -15.610 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -1.834 10.584 -14.446 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -0.720 11.202 -13.597 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -1.064 12.597 -13.110 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: -4.9 1.441 5.089 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 -3.124 12.293 -14.817 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -2.454 13.074 -13.863 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -2.691 10.986 -15.083 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -1.312 12.555 -13.237 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -1.563 10.474 -14.438 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -0.865 11.262 -13.527 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -2.868 14.449 -13.492 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -3.895 14.685 -12.874 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -1.994 15.354 -13.991 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -2.195 15.733 -15.362 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.928 15.430 -16.112 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 0.224 15.040 -15.417 0.00 0.00 0.009 A ATOM 13 C UNL d 1 1.453 14.982 -16.070 0.00 0.00 0.001 A ATOM 14 C UNL d 1 1.537 15.302 -17.423 0.00 0.00 0.000 A ATOM 15 C UNL d 1 0.386 15.630 -18.138 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -0.845 15.686 -17.487 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 -4.227 12.812 -15.660 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -5.383 12.896 -15.291 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -3.739 13.006 -16.904 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -4.661 13.392 -17.933 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -3.987 14.467 -18.779 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -4.465 15.863 -18.372 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -5.678 15.822 -17.461 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: -4.9 1.518 5.438 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 -2.766 12.781 -15.477 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -1.666 13.612 -15.209 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -2.880 11.540 -14.834 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -0.658 13.151 -14.350 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -1.879 11.102 -13.966 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -0.761 11.900 -13.734 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -1.486 14.954 -15.813 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -2.163 15.919 -15.491 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -0.542 14.912 -16.781 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 0.242 16.104 -16.947 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 1.530 15.916 -16.194 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 2.657 15.402 -16.848 0.00 0.00 0.009 A ATOM 13 C UNL d 1 3.775 15.009 -16.116 0.00 0.00 0.001 A ATOM 14 C UNL d 1 3.778 15.139 -14.728 0.00 0.00 0.000 A ATOM 15 C UNL d 1 2.687 15.709 -14.076 0.00 0.00 0.001 A ATOM 16 C UNL d 1 1.568 16.104 -14.807 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 -3.789 13.096 -16.502 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -3.528 13.462 -17.632 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -4.999 13.053 -15.904 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -5.626 14.300 -15.571 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -5.737 14.370 -14.051 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -4.713 15.349 -13.472 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -3.748 14.682 -12.509 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: -4.9 0.514 1.140 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 -3.625 14.806 -16.627 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -4.801 14.407 -15.973 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -3.476 14.581 -18.003 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -5.786 13.722 -16.700 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -4.472 13.915 -18.719 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -5.620 13.473 -18.066 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -5.057 14.640 -14.532 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -5.466 15.707 -14.098 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -4.712 13.550 -13.809 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -3.458 13.627 -13.113 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.637 12.433 -13.512 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -1.285 12.359 -13.153 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -0.463 11.380 -13.709 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -0.990 10.464 -14.616 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -2.347 10.490 -14.930 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -3.172 11.466 -14.374 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 -2.454 15.373 -15.916 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -2.536 16.104 -14.948 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -1.349 15.059 -16.625 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -0.280 14.393 -15.939 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 0.886 15.372 -15.839 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 1.969 14.839 -14.897 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 2.430 15.878 -13.892 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: -4.8 1.675 5.433 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 -2.715 12.178 -15.106 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -1.937 13.046 -14.324 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -2.467 10.798 -15.083 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -0.870 12.520 -13.580 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -1.415 10.286 -14.323 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -0.607 11.146 -13.583 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -2.156 14.510 -14.259 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -2.800 15.043 -13.368 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -1.607 15.117 -15.337 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -0.292 15.663 -15.150 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 0.430 15.583 -16.467 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -0.275 15.752 -17.665 0.00 0.00 0.009 A ATOM 13 C UNL d 1 0.330 15.453 -18.884 0.00 0.00 0.001 A ATOM 14 C UNL d 1 1.646 14.995 -18.914 0.00 0.00 0.000 A ATOM 15 C UNL d 1 2.375 14.884 -17.731 0.00 0.00 0.001 A ATOM 16 C UNL d 1 1.772 15.185 -16.511 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 -3.745 12.652 -16.062 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -3.493 13.119 -17.156 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -4.940 12.612 -15.434 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -5.899 13.629 -15.753 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -6.029 14.541 -14.537 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -5.676 15.986 -14.896 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -5.017 16.104 -16.258 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: -4.7 1.639 2.896 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 -2.828 15.380 -14.954 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -3.958 14.727 -15.472 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -2.905 16.045 -13.722 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -5.172 14.811 -14.776 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -4.116 16.104 -13.029 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -5.252 15.501 -13.562 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -3.954 13.968 -16.745 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -4.422 14.415 -17.782 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -3.434 12.733 -16.556 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -3.899 12.026 -15.395 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.693 11.511 -14.658 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -2.115 12.276 -13.637 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -0.874 11.921 -13.111 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -0.211 10.794 -13.593 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -0.809 9.992 -14.563 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -2.050 10.344 -15.089 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 -1.551 15.502 -15.696 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -1.476 15.779 -16.878 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -0.556 15.105 -14.874 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 0.594 14.486 -15.466 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 1.830 15.034 -14.759 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 2.961 15.294 -15.756 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 2.499 15.206 -17.199 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