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 33.826 7.589 30.209 0.00 0.00 0.055 C ATOM 2 C UNL d 1 32.902 6.575 30.494 0.00 0.00 0.055 C ATOM 3 C UNL d 1 34.920 7.311 29.369 0.00 0.00 0.018 C ATOM 4 C UNL d 1 33.185 5.259 30.098 0.00 0.00 0.018 C ATOM 5 C UNL d 1 35.160 6.011 28.925 0.00 0.00 0.001 C ATOM 6 C UNL d 1 34.320 4.977 29.332 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 33.855 8.908 30.890 0.00 0.00 0.294 C ATOM 8 O UNL d 1 33.588 9.949 30.314 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 34.462 8.782 32.095 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 35.810 9.278 32.239 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 36.861 8.188 32.427 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 36.395 7.006 33.275 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 36.503 7.231 34.781 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 31.630 6.820 31.199 0.00 0.00 0.294 C ATOM 15 O UNL d 1 30.798 7.632 30.832 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 31.600 6.096 32.348 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 32.377 6.600 33.451 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 33.229 5.515 34.108 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 32.714 4.101 33.841 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 33.833 3.169 33.391 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: -5.3 0.566 3.801 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 33.078 6.501 30.652 0.00 0.00 0.055 C ATOM 2 C UNL d 1 34.224 7.285 30.462 0.00 0.00 0.055 C ATOM 3 C UNL d 1 33.025 5.209 30.097 0.00 0.00 0.018 C ATOM 4 C UNL d 1 35.213 6.848 29.568 0.00 0.00 0.018 C ATOM 5 C UNL d 1 34.044 4.756 29.258 0.00 0.00 0.001 C ATOM 6 C UNL d 1 35.112 5.595 28.954 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 31.810 7.004 31.238 0.00 0.00 0.294 C ATOM 8 O UNL d 1 31.264 8.019 30.842 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 31.547 6.338 32.389 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 32.325 6.660 33.561 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 33.381 5.617 33.916 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 32.853 4.186 33.986 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 33.813 3.134 33.438 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 34.450 8.563 31.163 0.00 0.00 0.294 C ATOM 15 O UNL d 1 34.192 9.653 30.682 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 35.080 8.329 32.343 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 36.512 8.470 32.353 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 37.197 7.406 33.210 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 36.508 7.179 34.554 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 37.505 7.171 35.705 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: -5.2 1.811 4.070 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 33.354 5.325 31.670 0.00 0.00 0.055 C ATOM 2 C UNL d 1 32.566 6.125 32.510 0.00 0.00 0.055 C ATOM 3 C UNL d 1 33.839 4.092 32.147 0.00 0.00 0.018 C ATOM 4 C UNL d 1 32.435 5.777 33.862 0.00 0.00 0.018 C ATOM 5 C UNL d 1 33.649 3.724 33.478 0.00 0.00 0.001 C ATOM 6 C UNL d 1 32.991 4.590 34.347 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 33.894 5.768 30.360 0.00 0.00 0.294 C ATOM 8 O UNL d 1 33.414 5.408 29.299 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 35.097 6.364 30.546 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 35.168 7.804 30.471 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 35.497 8.482 31.798 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 36.490 7.715 32.667 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 35.884 7.112 33.932 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 31.857 7.329 32.039 0.00 0.00 0.294 C ATOM 15 O UNL d 1 32.121 8.460 32.411 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 30.821 6.963 31.240 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 30.334 7.954 30.316 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 30.885 7.754 28.904 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 32.114 8.614 28.610 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 31.932 10.044 29.101 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: -5.1 1.684 4.372 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 33.071 6.582 29.976 0.00 0.00 0.055 C ATOM 2 C UNL d 1 33.888 7.699 30.200 0.00 0.00 0.055 C ATOM 3 C UNL d 1 31.754 6.772 29.517 0.00 0.00 0.018 C ATOM 4 C UNL d 1 33.325 8.982 30.147 0.00 0.00 0.018 C ATOM 5 C UNL d 1 31.220 8.055 29.406 0.00 0.00 0.001 C ATOM 6 C UNL d 1 31.990 9.157 29.769 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 33.420 5.197 30.379 0.00 0.00 0.294 C ATOM 8 O UNL d 1 33.930 4.400 29.609 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 32.850 4.916 31.576 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 33.632 5.119 32.772 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 32.896 5.867 33.880 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 32.180 7.133 33.414 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 32.861 8.433 33.838 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 35.331 7.594 30.491 0.00 0.00 0.294 C ATOM 15 O UNL d 1 36.147 7.136 29.711 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 35.563 7.972 31.775 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 36.938 8.175 32.151 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 37.400 7.190 33.225 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 36.509 7.190 34.466 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 37.330 7.191 35.749 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: -5.1 1.794 4.704 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 32.744 6.150 32.554 0.00 0.00 0.055 C ATOM 2 C UNL d 1 33.588 5.378 31.743 0.00 0.00 0.055 C ATOM 3 C UNL d 1 32.454 5.715 33.860 0.00 0.00 0.018 C ATOM 4 C UNL d 1 33.973 4.101 32.176 0.00 0.00 0.018 C ATOM 5 C UNL d 1 32.894 4.469 34.306 0.00 0.00 0.001 C ATOM 6 C UNL d 1 33.611 3.642 33.446 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 31.956 7.312 32.071 0.00 0.00 0.294 C ATOM 8 O UNL d 1 32.054 8.421 32.567 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 30.979 6.880 31.236 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 30.308 7.851 30.405 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 30.704 7.794 28.933 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 32.023 8.492 28.610 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 32.208 9.839 29.305 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 34.102 5.845 30.442 0.00 0.00 0.294 C ATOM 15 O UNL d 1 33.588 5.569 29.372 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 35.270 6.514 30.628 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 35.187 7.948 30.725 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 35.682 8.471 32.073 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 36.532 7.457 32.838 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 35.899 7.084 34.173 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: -5.0 1.734 4.629 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 34.463 7.933 33.189 0.00 0.00 0.055 C ATOM 2 C UNL d 1 35.037 8.164 31.932 0.00 0.00 0.055 C ATOM 3 C UNL d 1 35.275 7.489 34.249 0.00 0.00 0.018 C ATOM 4 C UNL d 1 36.364 7.770 31.701 0.00 0.00 0.018 C ATOM 5 C UNL d 1 36.612 7.159 34.026 0.00 0.00 0.001 C ATOM 6 C UNL d 1 37.141 7.252 32.742 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 33.001 7.928 33.451 0.00 0.00 0.294 C ATOM 8 O UNL d 1 32.399 8.921 33.822 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 32.551 6.650 33.478 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 32.323 5.976 32.222 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 33.275 4.813 31.956 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 33.834 4.158 33.216 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 32.813 3.341 34.005 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 34.311 8.811 30.822 0.00 0.00 0.294 C ATOM 15 O UNL d 1 33.759 9.894 30.914 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 34.266 7.969 29.757 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 33.237 8.214 28.781 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 32.301 7.018 28.610 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 30.833 7.359 28.865 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 30.676 8.345 30.015 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: -4.9 1.677 2.758 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 33.522 7.870 30.234 0.00 0.00 0.055 C ATOM 2 C UNL d 1 32.552 6.890 29.983 0.00 0.00 0.055 C ATOM 3 C UNL d 1 33.212 9.223 30.002 0.00 0.00 0.018 C ATOM 4 C UNL d 1 31.364 7.252 29.330 0.00 0.00 0.018 C ATOM 5 C UNL d 1 32.001 9.582 29.410 0.00 0.00 0.001 C ATOM 6 C UNL d 1 31.100 8.591 29.029 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 34.944 7.578 30.543 0.00 0.00 0.294 C ATOM 8 O UNL d 1 35.630 6.849 29.847 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 35.231 8.006 31.797 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 36.612 8.248 32.140 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 37.195 7.245 33.131 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 36.456 7.180 34.466 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 37.368 7.217 35.691 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 32.715 5.478 30.376 0.00 0.00 0.294 C ATOM 15 O UNL d 1 33.135 4.611 29.629 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 32.225 5.296 31.630 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 33.185 5.031 32.669 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 33.098 6.040 33.814 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 32.111 7.175 33.544 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 32.702 8.532 33.904 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: -4.9 1.787 4.154 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 35.120 8.024 31.909 0.00 0.00 0.055 C ATOM 2 C UNL d 1 34.657 7.841 33.219 0.00 0.00 0.055 C ATOM 3 C UNL d 1 36.449 7.689 31.593 0.00 0.00 0.018 C ATOM 4 C UNL d 1 35.571 7.509 34.229 0.00 0.00 0.018 C ATOM 5 C UNL d 1 37.338 7.298 32.594 0.00 0.00 0.001 C ATOM 6 C UNL d 1 36.912 7.257 33.918 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 34.367 8.743 30.850 0.00 0.00 0.294 C ATOM 8 O UNL d 1 33.837 9.824 31.041 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 34.150 7.909 29.804 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 33.143 8.269 28.835 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 31.883 7.409 28.895 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 30.637 8.153 29.370 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 29.342 7.703 28.698 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 33.238 7.979 33.597 0.00 0.00 0.294 C ATOM 15 O UNL d 1 32.721 9.036 33.913 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 32.659 6.750 33.644 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 32.200 6.203 32.394 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 32.993 4.965 31.974 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 33.722 4.293 33.136 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 32.780 3.440 33.975 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: -4.8 1.874 4.812 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 34.086 6.736 33.002 0.00 0.00 0.055 C ATOM 2 C UNL d 1 33.703 8.037 32.649 0.00 0.00 0.055 C ATOM 3 C UNL d 1 35.448 6.450 33.212 0.00 0.00 0.018 C ATOM 4 C UNL d 1 34.691 8.979 32.327 0.00 0.00 0.018 C ATOM 5 C UNL d 1 36.423 7.413 32.950 0.00 0.00 0.001 C ATOM 6 C UNL d 1 36.046 8.661 32.460 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 33.177 5.562 32.979 0.00 0.00 0.294 C ATOM 8 O UNL d 1 32.428 5.297 33.904 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 33.516 4.747 31.951 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 33.005 5.053 30.636 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 33.992 4.783 29.504 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 35.117 5.810 29.394 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 34.645 7.229 29.085 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 32.295 8.475 32.599 0.00 0.00 0.294 C ATOM 15 O UNL d 1 31.670 8.857 33.574 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 31.801 8.275 31.350 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 32.093 9.286 30.368 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 31.231 9.146 29.113 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 30.802 7.706 28.834 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 29.299 7.600 28.610 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