MODEL 1 REMARK VINA RESULT: -6.0 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 -3.227 0.053 9.401 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -2.648 -1.178 9.055 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -4.457 0.086 10.073 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -3.348 -2.361 9.329 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -5.136 -1.101 10.356 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -4.589 -2.323 9.972 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -1.334 -1.305 8.380 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.183 -1.101 7.185 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -0.394 -1.731 9.256 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 0.888 -2.056 8.695 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 1.878 -1.040 9.193 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 2.354 -1.109 10.508 0.00 0.00 0.009 A ATOM 13 C UNL d 1 3.084 -0.052 11.048 0.00 0.00 0.001 A ATOM 14 C UNL d 1 3.353 1.074 10.273 0.00 0.00 0.000 A ATOM 15 C UNL d 1 2.938 1.125 8.943 0.00 0.00 0.001 A ATOM 16 C UNL d 1 2.209 0.067 8.401 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 -2.655 1.360 8.997 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -2.642 1.772 7.853 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -2.043 1.893 10.076 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -0.610 1.852 10.121 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -0.197 1.694 11.581 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -1.159 0.764 12.324 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -0.694 -0.681 12.319 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 1.354 3.064 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 -1.284 -0.075 10.643 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -1.004 -1.007 9.631 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -0.994 -0.383 11.980 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -0.499 -2.266 9.985 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -0.474 -1.634 12.317 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -0.240 -2.580 11.323 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -1.241 -0.749 8.191 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -2.361 -0.709 7.702 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -0.064 -0.640 7.532 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 0.672 0.573 7.755 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 1.753 0.277 8.757 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 2.504 -0.901 8.652 0.00 0.00 0.009 A ATOM 13 C UNL d 1 3.340 -1.296 9.694 0.00 0.00 0.001 A ATOM 14 C UNL d 1 3.441 -0.511 10.840 0.00 0.00 0.000 A ATOM 15 C UNL d 1 2.747 0.695 10.926 0.00 0.00 0.001 A ATOM 16 C UNL d 1 1.911 1.093 9.884 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 -1.982 1.208 10.393 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -1.434 2.209 9.973 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -3.245 1.088 10.857 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -4.290 0.857 9.902 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -5.151 -0.287 10.427 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -4.963 -1.547 9.579 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -4.174 -2.624 10.302 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: -5.4 1.068 2.835 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 -0.985 0.653 9.615 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -0.858 -0.697 9.975 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -0.907 1.652 10.596 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -0.723 -1.031 11.330 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -0.754 1.307 11.940 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -0.677 -0.034 12.309 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -0.888 -1.812 8.998 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.799 -2.625 8.953 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 0.241 -1.816 8.252 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 1.417 -2.334 8.894 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 2.253 -1.165 9.334 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 2.721 -1.094 10.653 0.00 0.00 0.009 A ATOM 13 C UNL d 1 3.293 0.083 11.132 0.00 0.00 0.001 A ATOM 14 C UNL d 1 3.413 1.189 10.294 0.00 0.00 0.000 A ATOM 15 C UNL d 1 3.010 1.107 8.963 0.00 0.00 0.001 A ATOM 16 C UNL d 1 2.438 -0.070 8.481 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 -1.310 1.099 8.238 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -0.544 1.011 7.298 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -2.500 1.734 8.280 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -3.689 0.934 8.217 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -4.564 1.310 9.408 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -4.416 0.291 10.541 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -4.738 -1.124 10.097 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: -5.3 2.968 5.326 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 -1.104 1.301 9.088 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -0.140 1.330 10.107 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -0.811 0.689 7.860 0.00 0.00 0.018 A ATOM 4 C UNL d 1 1.135 0.802 9.853 0.00 0.00 0.018 A ATOM 5 C UNL d 1 0.455 0.150 7.628 0.00 0.00 0.001 A ATOM 6 C UNL d 1 1.433 0.219 8.617 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -0.378 1.920 11.446 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -0.948 1.315 12.342 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 0.057 3.201 11.480 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 0.569 3.657 12.742 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 1.201 5.004 12.521 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 0.497 6.171 12.845 0.00 0.00 0.009 A ATOM 13 C UNL d 1 0.973 7.414 12.434 0.00 0.00 0.001 A ATOM 14 C UNL d 1 2.160 7.499 11.708 0.00 0.00 0.000 A ATOM 15 C UNL d 1 2.899 6.349 11.436 0.00 0.00 0.001 A ATOM 16 C UNL d 1 2.425 5.105 11.849 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 -2.414 1.988 9.192 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -2.542 3.176 9.417 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -3.379 1.044 9.150 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -3.701 0.361 10.370 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -4.337 -0.975 9.998 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -3.391 -2.137 10.306 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -2.343 -2.337 9.227 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: -5.2 1.842 3.460 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 -1.756 0.690 10.006 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -1.768 -0.696 10.230 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -1.125 1.544 10.922 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -1.204 -1.199 11.412 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -0.551 1.028 12.085 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -0.602 -0.341 12.337 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -2.377 -1.672 9.296 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -3.584 -1.769 9.136 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -1.419 -2.445 8.733 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -0.588 -1.804 7.753 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 0.726 -1.478 8.407 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 1.371 -2.434 9.202 0.00 0.00 0.009 A ATOM 13 C UNL d 1 2.459 -2.071 9.993 0.00 0.00 0.001 A ATOM 14 C UNL d 1 2.916 -0.755 9.986 0.00 0.00 0.000 A ATOM 15 C UNL d 1 2.322 0.188 9.150 0.00 0.00 0.001 A ATOM 16 C UNL d 1 1.234 -0.173 8.356 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 -2.478 1.336 8.884 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -2.005 1.498 7.776 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -3.641 1.823 9.368 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -4.813 1.695 8.551 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -5.232 3.097 8.121 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -4.676 4.153 9.078 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -5.726 4.683 10.037 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: -5.2 1.858 5.347 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 0.988 -0.456 10.269 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -0.157 0.208 10.736 0.00 0.00 0.055 A ATOM 3 C UNL d 1 1.279 -1.753 10.716 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -0.960 -0.417 11.702 0.00 0.00 0.018 A ATOM 5 C UNL d 1 0.461 -2.370 11.664 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -0.649 -1.698 12.168 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -0.561 1.561 10.287 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -0.539 2.536 11.024 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -1.002 1.521 9.008 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -2.396 1.809 8.813 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.169 0.553 9.103 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -4.217 0.572 10.032 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -4.783 -0.621 10.477 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -4.314 -1.838 9.988 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -3.315 -1.864 9.016 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -2.749 -0.672 8.568 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 1.994 0.185 9.389 0.00 0.00 0.294 C ATOM 18 O UNL d 1 1.894 0.250 8.179 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 3.058 0.516 10.151 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 3.441 1.898 10.202 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 2.883 2.485 11.495 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 3.078 4.003 11.535 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 1.936 4.719 12.232 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: -5.2 2.198 4.871 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 0.303 -0.086 10.731 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -0.197 -0.592 9.520 0.00 0.00 0.055 A ATOM 3 C UNL d 1 0.081 -0.782 11.928 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -0.974 -1.759 9.539 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -0.679 -1.953 11.929 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -1.219 -2.434 10.739 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 0.025 0.058 8.207 0.00 0.00 0.294 C ATOM 8 O UNL d 1 1.140 0.272 7.755 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -1.157 0.418 7.654 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -1.850 1.497 8.300 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.028 0.914 9.030 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -3.208 1.175 10.394 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -4.153 0.461 11.127 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -4.933 -0.508 10.499 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -4.806 -0.729 9.129 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -3.862 -0.015 8.394 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 0.980 1.228 10.842 0.00 0.00 0.294 C ATOM 18 O UNL d 1 2.178 1.389 10.707 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 0.065 2.129 11.262 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 0.391 2.930 12.406 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 0.776 4.318 11.904 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 1.049 5.267 13.074 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 0.206 4.946 14.294 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: -5.1 2.698 4.782 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 -1.922 -0.045 10.683 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -1.555 1.202 10.154 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -3.202 -0.563 10.437 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -2.506 1.946 9.440 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -4.133 0.179 9.708 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -3.791 1.439 9.223 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -0.213 1.806 10.332 0.00 0.00 0.294 C ATOM 8 O UNL d 1 0.804 1.300 9.880 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -0.294 2.917 11.100 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 0.509 2.918 12.291 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 1.290 4.202 12.317 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 0.674 5.391 12.727 0.00 0.00 0.009 A ATOM 13 C UNL d 1 1.312 6.615 12.536 0.00 0.00 0.001 A ATOM 14 C UNL d 1 2.574 6.657 11.947 0.00 0.00 0.000 A ATOM 15 C UNL d 1 3.222 5.474 11.595 0.00 0.00 0.001 A ATOM 16 C UNL d 1 2.586 4.249 11.787 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 -1.054 -0.824 11.598 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -0.673 -0.422 12.680 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -0.665 -1.941 10.946 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 0.735 -2.113 10.688 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 0.914 -2.256 9.180 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -0.431 -2.490 8.489 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -0.806 -1.362 7.546 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: -5.1 1.514 2.590 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 -3.146 -0.055 9.859 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -2.797 -1.261 9.234 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -4.382 0.066 10.511 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -3.726 -2.312 9.213 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -5.290 -0.994 10.499 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -4.970 -2.177 9.838 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -1.497 -1.488 8.558 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.304 -1.203 7.386 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -0.629 -2.098 9.398 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 0.720 -2.229 8.923 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 1.503 -1.051 9.433 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 1.329 -0.610 10.751 0.00 0.00 0.009 A ATOM 13 C UNL d 1 1.868 0.608 11.160 0.00 0.00 0.001 A ATOM 14 C UNL d 1 2.593 1.386 10.259 0.00 0.00 0.000 A ATOM 15 C UNL d 1 2.825 0.925 8.965 0.00 0.00 0.001 A ATOM 16 C UNL d 1 2.289 -0.294 8.554 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 -2.313 1.169 9.784 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -1.734 1.657 10.735 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -2.457 1.690 8.546 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -3.756 2.165 8.166 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -3.995 3.486 8.890 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -5.482 3.682 9.196 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -5.733 4.828 10.159 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