MODEL 1 REMARK VINA RESULT: -6.2 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 -6.674 -1.934 4.224 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -7.532 -1.611 3.164 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -7.187 -2.606 5.349 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -8.914 -1.790 3.323 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -8.557 -2.837 5.472 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -9.425 -2.384 4.481 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -5.278 -1.442 4.348 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -5.007 -0.257 4.442 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -4.417 -2.451 4.069 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -3.247 -2.155 3.278 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.520 -2.024 1.782 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -2.281 -1.727 0.941 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -2.214 -2.501 -0.373 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 -7.052 -1.088 1.871 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -6.870 0.096 1.646 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -6.966 -2.104 0.974 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -6.668 -1.742 -0.387 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -5.992 -2.877 -1.157 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -5.641 -4.077 -0.278 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -4.936 -5.169 -1.071 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: -6.2 2.021 6.036 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 -4.861 -3.111 -0.942 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -3.494 -3.417 -0.985 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -5.803 -4.116 -1.229 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -3.085 -4.658 -1.494 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -5.387 -5.370 -1.676 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -4.030 -5.624 -1.856 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -5.405 -1.736 -0.809 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -5.022 -0.810 -1.504 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -6.136 -1.647 0.329 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -6.495 -0.336 0.813 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.754 -0.275 2.316 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -7.578 -1.439 2.860 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -7.038 -2.040 4.156 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 -2.447 -2.491 -0.513 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -1.836 -1.731 -1.244 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -2.209 -2.708 0.807 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -2.637 -1.681 1.720 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -3.681 -2.186 2.716 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -3.275 -1.973 4.174 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -1.773 -1.759 4.315 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: -6.2 2.038 5.263 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 -3.547 -3.265 -1.153 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -4.913 -2.977 -1.034 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -3.145 -4.547 -1.572 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -5.846 -4.018 -1.146 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -4.086 -5.563 -1.744 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -5.429 -5.311 -1.482 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -2.460 -2.372 -0.677 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.795 -1.687 -1.436 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -2.178 -2.655 0.618 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -2.492 -1.666 1.621 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.592 -2.088 2.591 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -3.183 -2.042 4.062 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -1.720 -1.674 4.296 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 -5.430 -1.616 -0.793 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -5.095 -0.640 -1.441 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -6.225 -1.621 0.309 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -6.586 -0.338 0.852 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -6.661 -0.352 2.379 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -7.450 -1.538 2.933 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -6.892 -2.012 4.269 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: -6.1 1.636 4.774 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 -5.214 -1.854 3.570 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -4.646 -2.027 2.300 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -4.377 -1.614 4.675 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -3.253 -2.149 2.184 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -2.990 -1.674 4.539 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -2.431 -1.992 3.304 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -6.644 -2.102 3.885 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -7.547 -1.447 3.393 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -6.734 -2.931 4.953 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -7.634 -2.576 6.024 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -8.828 -3.515 6.173 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -9.944 -3.278 5.158 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -11.046 -4.334 5.177 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 -5.445 -2.088 1.062 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -5.870 -1.104 0.482 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -5.715 -3.385 0.759 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -5.882 -3.702 -0.635 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -5.098 -4.948 -1.047 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -3.686 -4.635 -1.542 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -2.936 -5.899 -1.942 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: -6.1 0.992 3.649 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 -6.776 -1.613 3.469 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -5.747 -2.154 4.252 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -8.113 -1.775 3.877 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -6.072 -3.005 5.319 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -8.425 -2.573 4.978 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -7.408 -3.227 5.667 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -6.580 -1.040 2.113 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -6.256 0.121 1.934 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -7.070 -1.897 1.185 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -6.215 -2.283 0.088 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -5.765 -3.741 0.130 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -4.866 -4.154 -1.033 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -4.978 -5.626 -1.421 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 -4.319 -1.870 4.012 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -3.600 -1.292 4.809 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -3.988 -2.246 2.749 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -2.693 -1.838 2.271 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -2.582 -1.920 0.749 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -1.322 -1.251 0.199 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -1.315 -1.229 -1.324 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: -6.0 1.679 5.106 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 -4.622 -2.146 2.501 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -5.171 -2.033 3.785 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -3.223 -2.170 2.347 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -4.326 -1.756 4.870 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -2.386 -1.956 3.443 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -2.940 -1.700 4.694 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -5.406 -2.042 1.245 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -5.796 -0.975 0.802 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -5.822 -3.276 0.868 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -5.862 -3.585 -0.541 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -5.115 -4.861 -0.923 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -3.822 -4.622 -1.698 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -2.941 -5.861 -1.847 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 -6.611 -2.195 4.061 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -7.484 -1.556 3.499 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -6.781 -3.061 5.094 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -7.708 -2.667 6.123 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -8.897 -3.622 6.232 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -10.045 -3.265 5.289 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -10.961 -4.456 5.039 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: -6.0 1.740 4.443 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 -5.610 -1.306 2.036 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -5.775 -1.541 0.664 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -6.163 -0.147 2.610 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -6.319 -0.531 -0.143 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -6.759 0.826 1.807 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -6.791 0.656 0.426 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -4.713 -2.097 2.917 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -3.500 -2.082 2.799 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -5.448 -2.988 3.627 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -5.406 -2.916 5.068 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.604 -2.206 5.693 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -7.943 -2.897 5.444 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -8.826 -2.201 4.410 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 -5.404 -2.813 0.015 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -5.750 -3.908 0.423 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -4.545 -2.566 -1.008 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -3.570 -3.586 -1.295 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -2.260 -3.370 -0.537 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -1.917 -1.895 -0.334 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -0.958 -1.387 -1.403 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: -5.8 2.228 4.944 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 -7.739 -2.191 4.659 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -6.720 -1.918 3.737 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -7.401 -2.643 5.948 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -5.400 -2.278 4.047 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -6.077 -2.939 6.271 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -5.085 -2.804 5.304 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -9.184 -2.233 4.319 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -9.646 -1.658 3.349 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -9.879 -2.748 5.363 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -10.668 -3.936 5.143 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -10.588 -4.957 6.275 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -9.471 -5.986 6.115 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -9.482 -7.094 7.165 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 -6.965 -1.261 2.439 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -7.078 -0.056 2.301 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -7.152 -2.206 1.480 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -6.159 -2.279 0.441 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -5.598 -3.690 0.269 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -5.427 -4.097 -1.194 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -4.960 -5.541 -1.327 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: -5.8 2.001 5.011 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 -5.651 -1.495 0.523 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -5.444 -1.233 1.884 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -6.296 -0.531 -0.275 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -6.046 -0.108 2.466 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -6.838 0.617 0.301 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -6.757 0.804 1.678 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -5.418 -2.813 -0.118 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -5.835 -3.856 0.357 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -4.488 -2.683 -1.095 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -3.398 -3.629 -1.136 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.065 -3.068 -0.649 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -2.001 -1.543 -0.613 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -0.927 -0.938 -1.514 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 -4.611 -2.089 2.751 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -3.393 -2.094 2.728 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -5.410 -2.923 3.466 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -5.331 -2.824 4.900 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -6.598 -2.228 5.514 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -6.833 -2.670 6.958 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -8.190 -3.341 7.128 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