MODEL 1 REMARK VINA RESULT: -5.5 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 -2.590 -1.444 1.624 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -3.306 -1.075 2.771 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -1.536 -2.371 1.736 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -2.842 -1.484 4.030 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -1.121 -2.823 2.988 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -1.741 -2.340 4.137 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -2.725 -0.778 0.304 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -2.229 0.310 0.066 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -3.666 -1.418 -0.432 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -3.231 -2.256 -1.523 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.759 -3.686 -1.461 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -4.690 -3.962 -0.283 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -4.074 -4.821 0.819 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 -4.539 -0.268 2.723 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -4.575 0.895 2.360 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -5.570 -0.983 3.246 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -6.265 -1.867 2.348 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -6.629 -3.198 3.007 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -6.108 -3.325 4.438 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -5.097 -4.457 4.572 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: -5.4 0.226 3.802 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 -3.290 -0.950 2.794 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -2.491 -1.292 1.695 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -2.948 -1.429 4.073 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -1.482 -2.253 1.854 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -1.902 -2.337 4.233 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -1.202 -2.786 3.116 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -4.607 -0.272 2.691 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -4.717 0.904 2.392 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -5.567 -1.065 3.227 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -6.195 -2.051 2.381 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.640 -3.313 3.115 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -6.044 -3.469 4.512 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -4.967 -4.546 4.619 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 -2.656 -0.685 0.361 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -2.133 0.364 0.025 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -3.551 -1.409 -0.360 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -3.022 -2.211 -1.432 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -3.155 -3.709 -1.159 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -4.372 -4.060 -0.303 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -3.972 -4.792 0.972 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 2.471 4.797 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 -4.005 -2.869 3.483 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -3.820 -3.509 2.249 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -3.181 -1.782 3.828 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -2.702 -3.180 1.469 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -2.108 -1.420 3.014 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -1.839 -2.152 1.861 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -4.887 -3.379 4.563 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -6.025 -2.972 4.726 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -4.155 -4.110 5.439 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -4.015 -5.526 5.201 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.570 -5.996 5.056 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -1.528 -4.949 5.441 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -0.545 -4.600 4.325 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 -4.752 -4.522 1.720 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -4.462 -5.696 1.569 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -5.907 -3.919 1.335 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -5.875 -3.191 0.093 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -6.497 -1.800 0.216 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -7.018 -1.495 1.620 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -6.297 -0.307 2.243 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: -5.2 1.451 3.739 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 -6.153 -1.945 2.156 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -4.976 -1.377 2.663 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -6.806 -2.952 2.891 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -4.370 -1.949 3.791 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -6.227 -3.473 4.048 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -4.986 -3.006 4.469 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -6.671 -1.707 0.785 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -7.274 -0.693 0.480 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -6.608 -2.858 0.072 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -5.622 -2.962 -0.976 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.343 -3.686 -0.562 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -4.578 -5.003 0.175 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -3.946 -5.068 1.563 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 -4.333 -0.191 2.066 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -4.558 0.953 2.422 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -3.566 -0.573 1.012 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -2.145 -0.643 1.238 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -1.446 -1.584 0.257 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -0.934 -2.866 0.913 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -1.119 -2.838 2.425 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 1.881 4.261 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 -4.296 -2.465 4.081 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -4.096 -1.566 3.024 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -3.214 -2.801 4.915 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -2.791 -1.167 2.701 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -1.927 -2.349 4.623 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -1.709 -1.574 3.487 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -5.534 -3.260 4.278 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -6.381 -2.961 5.103 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -5.420 -4.443 3.626 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -5.196 -5.637 4.405 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.939 -6.410 4.014 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -2.870 -6.462 5.103 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -1.470 -6.078 4.627 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 -5.202 -1.007 2.224 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -6.169 -0.442 2.706 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -5.021 -1.323 0.915 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -5.388 -2.656 0.514 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -4.222 -3.417 -0.115 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -3.800 -4.647 0.690 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -2.385 -4.505 1.235 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: -5.1 1.600 3.585 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 -4.774 -3.204 -1.110 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -5.516 -2.968 0.055 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -4.289 -4.500 -1.371 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -5.600 -3.974 1.029 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -4.432 -5.513 -0.423 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -5.043 -5.236 0.797 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -4.279 -2.136 -2.015 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -4.400 -2.196 -3.227 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -3.477 -1.292 -1.322 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -2.275 -1.823 -0.725 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.046 -1.380 0.718 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -2.233 -2.487 1.752 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -1.479 -2.259 3.060 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 -6.225 -1.701 0.315 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -7.233 -1.356 -0.277 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -5.520 -0.961 1.210 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -6.121 -0.762 2.502 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -5.231 -1.259 3.642 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -5.749 -2.538 4.298 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -4.614 -3.490 4.651 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: -5.1 2.329 4.046 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 -3.570 -3.366 2.558 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -3.919 -3.259 3.912 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -2.342 -2.838 2.118 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -3.133 -2.467 4.761 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -1.534 -2.104 2.986 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -1.955 -1.877 4.293 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -4.496 -3.824 1.491 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -4.709 -5.004 1.272 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -4.809 -2.780 0.685 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -6.191 -2.374 0.594 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.766 -1.823 1.896 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -6.500 -0.336 2.120 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -5.086 -0.016 2.599 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 -5.084 -3.947 4.498 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -6.037 -3.366 4.990 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -4.866 -5.288 4.502 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -3.778 -5.765 5.315 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -2.869 -6.735 4.561 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -1.525 -6.121 4.169 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -0.959 -5.247 5.280 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: -5.0 1.668 5.059 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 -5.274 -3.015 0.174 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -4.576 -3.242 -1.021 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -5.440 -4.072 1.088 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -4.223 -4.554 -1.370 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -5.029 -5.364 0.759 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -4.467 -5.613 -0.490 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -6.039 -1.778 0.472 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -7.058 -1.478 -0.125 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -5.297 -0.969 1.267 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -5.870 -0.516 2.511 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -5.686 -1.487 3.674 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -4.241 -1.920 3.907 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -4.094 -3.249 4.647 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 -4.186 -2.158 -1.942 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -4.525 -2.108 -3.111 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -3.318 -1.320 -1.316 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -2.065 -1.886 -0.889 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -1.741 -1.553 0.567 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -1.700 -2.784 1.472 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -1.255 -4.027 0.713 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: -5.0 1.403 3.834 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 -5.039 -1.394 2.656 0.00 0.00 0.055 C ATOM 2 C UNL d 1 -6.118 -1.876 1.903 0.00 0.00 0.055 C ATOM 3 C UNL d 1 -4.651 -2.078 3.823 0.00 0.00 0.018 C ATOM 4 C UNL d 1 -6.907 -2.913 2.422 0.00 0.00 0.018 C ATOM 5 C UNL d 1 -5.405 -3.150 4.300 0.00 0.00 0.001 C ATOM 6 C UNL d 1 -6.561 -3.534 3.626 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 -4.382 -0.082 2.429 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -5.013 0.951 2.283 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -3.070 -0.276 2.148 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 -2.721 -0.875 0.882 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 -1.512 -1.805 0.944 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -1.682 -2.996 1.884 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -1.003 -2.827 3.242 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 -6.472 -1.345 0.573 0.00 0.00 0.294 C ATOM 15 O UNL d 1 -7.424 -0.611 0.369 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 -5.655 -1.889 -0.365 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 -6.253 -2.823 -1.283 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 -5.737 -4.247 -1.084 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -4.394 -4.306 -0.355 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -4.465 -5.184 0.888 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