MODEL 1 REMARK VINA RESULT: -4.5 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 45.687 63.110 57.655 0.00 0.00 0.055 C ATOM 2 C UNL d 1 44.866 63.500 58.721 0.00 0.00 0.055 C ATOM 3 C UNL d 1 46.819 62.313 57.910 0.00 0.00 0.018 C ATOM 4 C UNL d 1 45.286 63.253 60.036 0.00 0.00 0.018 C ATOM 5 C UNL d 1 47.196 62.018 59.220 0.00 0.00 0.001 C ATOM 6 C UNL d 1 46.458 62.531 60.283 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 45.571 63.642 56.273 0.00 0.00 0.294 C ATOM 8 O UNL d 1 44.990 63.040 55.387 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 46.410 64.696 56.123 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 47.228 64.757 54.935 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 48.596 64.098 55.085 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 48.834 62.924 54.138 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 48.364 61.575 54.678 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 43.563 64.165 58.532 0.00 0.00 0.294 C ATOM 15 O UNL d 1 43.401 65.371 58.600 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 42.590 63.226 58.390 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 41.559 63.206 59.393 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 41.829 62.173 60.487 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 41.042 62.434 61.771 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 39.660 63.002 61.479 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: -4.5 0.168 6.656 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 44.841 63.631 58.783 0.00 0.00 0.055 C ATOM 2 C UNL d 1 45.700 63.243 57.746 0.00 0.00 0.055 C ATOM 3 C UNL d 1 45.171 63.308 60.112 0.00 0.00 0.018 C ATOM 4 C UNL d 1 46.769 62.380 58.030 0.00 0.00 0.018 C ATOM 5 C UNL d 1 46.273 62.500 60.392 0.00 0.00 0.001 C ATOM 6 C UNL d 1 47.042 61.996 59.346 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 43.483 64.196 58.575 0.00 0.00 0.294 C ATOM 8 O UNL d 1 43.246 65.387 58.677 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 42.576 63.189 58.537 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 41.520 63.180 59.521 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 41.751 62.210 60.676 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 40.849 62.447 61.885 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 39.505 63.088 61.550 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 45.540 63.702 56.354 0.00 0.00 0.294 C ATOM 15 O UNL d 1 44.801 63.167 55.546 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 46.413 64.713 56.105 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 47.108 64.673 54.845 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 48.554 64.199 54.991 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 48.872 62.964 54.148 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 48.237 61.707 54.728 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: -4.2 2.375 6.895 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 42.858 65.514 56.462 0.00 0.00 0.055 C ATOM 2 C UNL d 1 43.778 65.751 55.432 0.00 0.00 0.055 C ATOM 3 C UNL d 1 41.790 66.410 56.654 0.00 0.00 0.018 C ATOM 4 C UNL d 1 43.730 66.968 54.737 0.00 0.00 0.018 C ATOM 5 C UNL d 1 41.714 67.590 55.915 0.00 0.00 0.001 C ATOM 6 C UNL d 1 42.712 67.892 54.992 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 43.031 64.481 57.515 0.00 0.00 0.294 C ATOM 8 O UNL d 1 42.459 63.405 57.478 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 43.665 65.026 58.583 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 44.760 64.296 59.176 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 44.355 63.409 60.350 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 43.218 63.972 61.200 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 41.938 63.140 61.168 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 44.808 64.773 55.032 0.00 0.00 0.294 C ATOM 15 O UNL d 1 44.593 63.824 54.299 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 45.966 65.038 55.693 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 46.918 63.963 55.786 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 48.243 64.296 55.099 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 48.827 63.122 54.313 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 47.750 62.122 53.910 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: -4.2 2.112 5.886 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 44.353 63.992 58.540 0.00 0.00 0.055 C ATOM 2 C UNL d 1 45.307 63.513 57.633 0.00 0.00 0.055 C ATOM 3 C UNL d 1 44.508 63.723 59.913 0.00 0.00 0.018 C ATOM 4 C UNL d 1 46.289 62.617 58.080 0.00 0.00 0.018 C ATOM 5 C UNL d 1 45.527 62.881 60.358 0.00 0.00 0.001 C ATOM 6 C UNL d 1 46.386 62.289 59.436 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 43.060 64.607 58.146 0.00 0.00 0.294 C ATOM 8 O UNL d 1 42.097 63.943 57.801 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 43.226 65.942 57.978 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 42.411 66.616 56.997 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 42.983 66.587 55.582 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 43.172 67.966 54.953 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 42.853 69.132 55.886 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 45.334 63.906 56.211 0.00 0.00 0.294 C ATOM 15 O UNL d 1 44.668 63.364 55.346 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 46.281 64.862 56.023 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 47.083 64.753 54.833 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 48.470 64.176 55.116 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 48.776 62.915 54.309 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 48.073 61.693 54.886 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: -4.2 2.276 3.643 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 44.949 63.610 57.570 0.00 0.00 0.055 C ATOM 2 C UNL d 1 43.953 64.125 58.411 0.00 0.00 0.055 C ATOM 3 C UNL d 1 45.945 62.775 58.109 0.00 0.00 0.018 C ATOM 4 C UNL d 1 44.073 63.957 59.798 0.00 0.00 0.018 C ATOM 5 C UNL d 1 46.021 62.561 59.485 0.00 0.00 0.001 C ATOM 6 C UNL d 1 45.115 63.193 60.333 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 45.159 64.040 56.164 0.00 0.00 0.294 C ATOM 8 O UNL d 1 44.522 63.575 55.235 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 46.296 64.774 56.081 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 47.025 64.771 54.835 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 48.493 64.374 54.971 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 48.813 62.970 54.466 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 47.598 62.184 53.979 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 42.767 64.843 57.907 0.00 0.00 0.294 C ATOM 15 O UNL d 1 41.752 64.288 57.522 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 43.036 66.173 57.840 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 42.311 66.931 56.854 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 42.951 66.849 55.468 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 43.280 68.218 54.874 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 42.870 69.350 55.807 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: -4.1 1.257 5.992 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 44.820 63.838 58.811 0.00 0.00 0.055 C ATOM 2 C UNL d 1 45.584 63.410 57.717 0.00 0.00 0.055 C ATOM 3 C UNL d 1 45.213 63.474 60.113 0.00 0.00 0.018 C ATOM 4 C UNL d 1 46.608 62.474 57.921 0.00 0.00 0.018 C ATOM 5 C UNL d 1 46.275 62.591 60.311 0.00 0.00 0.001 C ATOM 6 C UNL d 1 46.939 62.053 59.213 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 43.493 64.494 58.698 0.00 0.00 0.294 C ATOM 8 O UNL d 1 43.357 65.629 58.273 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 42.569 63.763 59.368 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 41.432 63.257 58.637 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 41.779 62.187 57.605 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 41.251 62.474 56.202 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 41.036 63.955 55.901 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 45.365 63.898 56.342 0.00 0.00 0.294 C ATOM 15 O UNL d 1 44.531 63.435 55.584 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 46.298 64.839 56.041 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 47.030 64.656 54.815 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 48.478 64.233 55.060 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 48.879 62.980 54.281 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 47.989 61.793 54.624 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: -4.0 2.341 3.841 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 43.820 65.768 55.440 0.00 0.00 0.055 C ATOM 2 C UNL d 1 42.984 65.450 56.520 0.00 0.00 0.055 C ATOM 3 C UNL d 1 43.549 66.915 54.671 0.00 0.00 0.018 C ATOM 4 C UNL d 1 41.791 66.167 56.697 0.00 0.00 0.018 C ATOM 5 C UNL d 1 42.392 67.661 54.895 0.00 0.00 0.001 C ATOM 6 C UNL d 1 41.489 67.257 55.875 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 44.875 64.868 54.908 0.00 0.00 0.294 C ATOM 8 O UNL d 1 44.619 63.890 54.227 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 46.055 65.150 55.511 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 46.984 64.070 55.739 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 48.338 64.255 55.058 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 48.828 63.028 54.292 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 48.138 61.724 54.685 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 43.296 64.387 57.494 0.00 0.00 0.294 C ATOM 15 O UNL d 1 43.003 63.215 57.335 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 43.842 64.940 58.609 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 44.894 64.196 59.252 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 44.379 63.341 60.409 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 43.211 63.981 61.159 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 41.954 63.125 61.081 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: -4.0 1.751 4.469 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 42.364 63.752 58.508 0.00 0.00 0.055 C ATOM 2 C UNL d 1 42.764 62.942 59.579 0.00 0.00 0.055 C ATOM 3 C UNL d 1 41.104 63.543 57.916 0.00 0.00 0.018 C ATOM 4 C UNL d 1 41.990 61.821 59.917 0.00 0.00 0.018 C ATOM 5 C UNL d 1 40.311 62.462 58.301 0.00 0.00 0.001 C ATOM 6 C UNL d 1 40.777 61.574 59.266 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 43.258 64.704 57.802 0.00 0.00 0.294 C ATOM 8 O UNL d 1 43.300 65.891 58.079 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 43.764 64.112 56.693 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 45.186 63.875 56.630 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 45.873 64.510 55.424 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 47.140 63.789 54.970 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 48.379 64.678 54.900 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 43.971 63.209 60.383 0.00 0.00 0.294 C ATOM 15 O UNL d 1 43.973 63.885 61.397 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 45.058 62.689 59.756 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 45.791 61.673 60.465 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 47.302 61.798 60.267 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 48.051 62.156 61.550 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 47.411 61.512 62.774 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: -4.0 3.313 7.014 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 42.595 67.266 55.519 0.00 0.00 0.055 C ATOM 2 C UNL d 1 43.684 67.117 54.649 0.00 0.00 0.055 C ATOM 3 C UNL d 1 41.991 68.530 55.660 0.00 0.00 0.018 C ATOM 4 C UNL d 1 44.272 68.258 54.085 0.00 0.00 0.018 C ATOM 5 C UNL d 1 42.545 69.652 55.043 0.00 0.00 0.001 C ATOM 6 C UNL d 1 43.714 69.523 54.297 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 42.138 66.224 56.472 0.00 0.00 0.294 C ATOM 8 O UNL d 1 41.074 65.642 56.347 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 42.926 66.243 57.575 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 43.018 65.044 58.373 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 43.620 63.849 57.639 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 44.762 63.164 58.386 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 45.327 63.974 59.551 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 44.253 65.804 54.290 0.00 0.00 0.294 C ATOM 15 O UNL d 1 43.708 65.012 53.541 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 45.388 65.590 55.006 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 45.951 64.267 54.945 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 47.249 64.149 55.745 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 48.503 64.227 54.875 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 48.853 62.875 54.268 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