MODEL 1 REMARK VINA RESULT: -7.6 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 -0.717 -1.215 4.083 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -1.774 -1.561 4.937 0.00 0.00 0.055 A ATOM 3 C UNL d 1 0.139 -0.155 4.418 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -2.001 -0.792 6.088 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -0.086 0.591 5.576 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -1.164 0.283 6.403 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -2.700 -2.690 4.680 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -2.431 -3.845 4.973 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -3.807 -2.254 4.035 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -5.062 -2.728 4.547 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -5.841 -1.535 5.030 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -6.787 -1.681 6.052 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -7.670 -0.644 6.345 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -7.605 0.548 5.627 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -6.626 0.726 4.652 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -5.740 -0.310 4.359 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 -0.503 -1.848 2.759 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -0.795 -3.000 2.502 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 0.194 -0.980 1.995 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -0.393 -0.560 0.755 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -0.785 0.907 0.903 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -2.306 1.063 0.964 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -2.843 0.999 2.383 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: -7.4 1.419 2.063 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 -1.418 -2.341 5.052 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -2.345 -3.348 5.360 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -0.421 -1.997 5.977 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -2.302 -3.950 6.626 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -0.378 -2.618 7.227 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -1.325 -3.583 7.557 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -3.404 -3.800 4.426 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -3.328 -4.844 3.797 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -4.386 -2.873 4.343 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -5.396 -2.932 5.362 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.043 -1.577 5.447 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -7.121 -1.367 6.317 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -7.870 -0.195 6.236 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -7.539 0.778 5.296 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -6.429 0.606 4.470 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -5.678 -0.565 4.550 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 -1.490 -1.522 3.818 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -0.902 -1.792 2.788 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -2.171 -0.393 4.111 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -1.873 0.786 3.351 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -2.997 0.980 2.339 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -2.438 1.130 0.922 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -0.921 1.134 0.891 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: -7.3 1.933 5.577 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 -4.860 -3.717 4.438 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -3.514 -4.086 4.583 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -5.600 -4.179 3.340 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -2.908 -4.859 3.582 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -4.990 -4.964 2.361 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -3.641 -5.293 2.473 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -2.671 -3.676 5.731 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -2.778 -4.175 6.841 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -1.853 -2.658 5.376 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -2.080 -1.406 6.041 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -1.981 -0.314 5.012 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -2.915 -0.243 3.971 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -2.701 0.613 2.893 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -1.560 1.411 2.854 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -0.658 1.395 3.917 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -0.871 0.540 4.997 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 -5.541 -2.760 5.342 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -5.845 -3.010 6.493 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -5.879 -1.674 4.614 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -7.154 -1.067 4.869 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -6.923 0.427 5.068 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -6.398 1.075 3.784 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -7.321 2.159 3.258 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: -7.2 1.650 3.826 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 -0.874 -0.336 4.879 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -1.202 0.722 4.016 0.00 0.00 0.055 A ATOM 3 C UNL d 1 0.029 -0.128 5.932 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -0.564 1.960 4.183 0.00 0.00 0.018 A ATOM 5 C UNL d 1 0.642 1.114 6.098 0.00 0.00 0.001 A ATOM 6 C UNL d 1 0.358 2.154 5.216 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -2.174 0.601 2.904 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.840 0.324 1.762 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -3.421 0.905 3.333 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -4.202 -0.196 3.826 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -5.585 0.316 4.117 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -6.122 1.361 3.353 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -7.296 1.994 3.756 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -7.946 1.579 4.917 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -7.455 0.499 5.647 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -6.281 -0.137 5.245 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 -1.354 -1.724 4.678 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -1.159 -2.371 3.668 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -2.146 -2.041 5.725 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -1.899 -3.282 6.401 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -3.114 -4.177 6.184 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -4.333 -3.352 5.764 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -4.854 -3.738 4.391 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: -7.1 1.681 2.418 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 -1.309 -2.251 5.365 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -2.053 -3.287 5.952 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -0.161 -1.762 6.005 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -1.671 -3.771 7.212 0.00 0.00 0.018 A ATOM 5 C UNL d 1 0.219 -2.266 7.250 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -0.543 -3.260 7.861 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -3.254 -3.890 5.326 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -3.195 -4.850 4.573 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -4.362 -3.187 5.660 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -5.171 -2.730 4.565 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -5.903 -1.498 5.019 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -6.825 -1.576 6.071 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -7.671 -0.504 6.344 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -7.595 0.656 5.577 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -6.638 0.767 4.570 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -5.788 -0.303 4.296 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 -1.730 -1.551 4.128 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -1.560 -1.991 3.008 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -2.168 -0.323 4.479 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -2.125 0.712 3.486 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -0.705 1.270 3.461 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -0.186 1.508 4.881 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 0.487 2.859 5.037 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: -7.1 1.681 6.142 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 -4.082 -1.851 5.114 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -2.813 -2.067 5.673 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -5.011 -2.901 5.057 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -2.468 -3.356 6.105 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -4.662 -4.175 5.508 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -3.387 -4.407 6.018 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -1.786 -1.006 5.809 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.973 0.015 6.455 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -0.691 -1.313 5.076 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 0.088 -0.200 4.611 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.126 -0.077 3.128 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -0.852 1.003 2.611 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -1.252 1.005 1.276 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -0.918 -0.065 0.448 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -0.141 -1.113 0.938 0.00 0.00 0.001 A ATOM 16 C UNL d 1 0.261 -1.117 2.273 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 -4.478 -0.577 4.469 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -3.924 -0.109 3.493 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -5.421 0.002 5.244 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -6.658 0.380 4.624 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -7.734 0.383 5.704 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -7.747 -0.943 6.469 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -8.991 -1.112 7.321 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: -7.1 1.830 5.961 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 -4.561 -0.295 4.376 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -4.313 0.668 3.386 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -5.853 -0.446 4.900 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -5.355 1.516 2.983 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -6.886 0.392 4.477 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -6.635 1.382 3.530 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -2.988 0.867 2.750 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -2.735 0.486 1.618 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -2.132 1.451 3.620 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -0.734 1.268 3.345 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.128 0.539 4.512 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 0.208 -0.816 4.395 0.00 0.00 0.009 A ATOM 13 C UNL d 1 0.550 -1.554 5.526 0.00 0.00 0.001 A ATOM 14 C UNL d 1 0.570 -0.941 6.777 0.00 0.00 0.000 A ATOM 15 C UNL d 1 0.299 0.421 6.894 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -0.041 1.162 5.764 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 -3.493 -1.115 4.996 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -2.906 -0.808 6.016 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -3.211 -2.131 4.152 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -3.129 -3.454 4.701 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -4.550 -3.993 4.823 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -5.274 -3.936 3.475 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -4.912 -5.098 2.569 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: -7.1 1.731 6.028 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 -4.093 -1.947 5.015 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -4.392 -0.673 4.506 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -5.081 -2.686 5.681 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -5.664 -0.129 4.735 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -6.349 -2.140 5.886 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -6.637 -0.857 5.427 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -3.421 0.158 3.756 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -3.688 0.680 2.683 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -2.228 0.181 4.394 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -1.235 1.060 3.841 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.471 0.291 2.799 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -0.497 0.706 1.461 0.00 0.00 0.009 A ATOM 13 C UNL d 1 0.009 -0.120 0.460 0.00 0.00 0.001 A ATOM 14 C UNL d 1 0.555 -1.359 0.790 0.00 0.00 0.000 A ATOM 15 C UNL d 1 0.644 -1.752 2.124 0.00 0.00 0.001 A ATOM 16 C UNL d 1 0.139 -0.926 3.128 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 -2.732 -2.534 4.983 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -2.300 -3.198 4.061 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -2.166 -2.327 6.191 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -1.188 -3.274 6.643 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -0.154 -2.514 7.469 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 0.518 -1.423 6.632 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 0.221 -0.027 7.147 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: -7.1 1.820 4.178 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 -0.195 -1.069 3.216 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -0.813 0.036 2.612 0.00 0.00 0.055 A ATOM 3 C UNL d 1 0.559 -1.962 2.441 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -0.722 0.192 1.221 0.00 0.00 0.018 A ATOM 5 C UNL d 1 0.658 -1.785 1.060 0.00 0.00 0.001 A ATOM 6 C UNL d 1 0.006 -0.718 0.448 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -1.595 1.050 3.361 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.081 1.830 4.148 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -2.914 0.921 3.090 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -3.616 -0.083 3.840 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -5.056 0.338 3.935 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -5.542 1.368 3.120 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -6.799 1.919 3.359 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -7.583 1.436 4.405 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -7.135 0.369 5.181 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -5.878 -0.185 4.942 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 -0.380 -1.421 4.644 0.00 0.00 0.294 C ATOM 18 O UNL d 1 0.277 -0.947 5.551 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -1.265 -2.439 4.707 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -1.908 -2.690 5.965 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -3.082 -3.628 5.704 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -3.413 -3.689 4.211 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -4.907 -3.706 3.945 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