MODEL 1 REMARK VINA RESULT: -8.7 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 -1.602 -4.999 5.684 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -1.684 -6.183 6.433 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -0.422 -4.685 4.995 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -0.552 -7.005 6.534 0.00 0.00 0.018 A ATOM 5 C UNL d 1 0.692 -5.521 5.089 0.00 0.00 0.001 A ATOM 6 C UNL d 1 0.632 -6.673 5.869 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -2.904 -6.611 7.158 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -3.610 -7.533 6.778 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -3.128 -5.803 8.220 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -4.482 -5.358 8.397 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.990 -5.934 9.690 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -5.966 -5.252 10.428 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -6.273 -5.654 11.726 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -5.616 -6.745 12.290 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -4.690 -7.469 11.541 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -4.382 -7.070 10.241 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 -2.677 -3.978 5.660 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -3.484 -3.863 4.758 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -2.482 -3.149 6.708 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -2.232 -1.765 6.429 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -0.782 -1.473 6.801 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -0.067 -0.726 5.672 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 0.929 -1.601 4.933 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: -8.4 1.395 5.534 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 -3.690 -4.478 7.642 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -3.477 -5.859 7.778 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -4.606 -3.823 8.479 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -4.241 -6.577 8.710 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -5.346 -4.548 9.415 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -5.175 -5.926 9.521 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -2.501 -6.621 6.964 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -2.786 -7.666 6.398 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -1.284 -6.031 7.012 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -0.634 -5.826 5.747 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 0.725 -6.463 5.821 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 1.767 -5.992 5.012 0.00 0.00 0.009 A ATOM 13 C UNL d 1 2.953 -6.714 4.903 0.00 0.00 0.001 A ATOM 14 C UNL d 1 3.110 -7.905 5.610 0.00 0.00 0.000 A ATOM 15 C UNL d 1 2.105 -8.348 6.467 0.00 0.00 0.001 A ATOM 16 C UNL d 1 0.918 -7.626 6.579 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 -3.068 -3.663 6.572 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -3.328 -3.782 5.390 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -2.091 -2.920 7.134 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -1.954 -1.558 6.705 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -0.483 -1.177 6.836 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 0.191 -1.115 5.464 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 0.915 -2.402 5.110 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: -8.4 2.154 5.666 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 -2.860 -4.395 6.996 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -2.245 -5.621 6.696 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -3.967 -4.358 7.857 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -2.795 -6.804 7.212 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -4.492 -5.541 8.379 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -3.917 -6.764 8.045 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -1.049 -5.747 5.829 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -0.951 -5.179 4.752 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -0.161 -6.610 6.375 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 1.138 -6.646 5.764 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 1.835 -7.891 6.238 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 3.028 -7.794 6.965 0.00 0.00 0.009 A ATOM 13 C UNL d 1 3.797 -8.931 7.207 0.00 0.00 0.001 A ATOM 14 C UNL d 1 3.372 -10.171 6.735 0.00 0.00 0.000 A ATOM 15 C UNL d 1 2.155 -10.287 6.067 0.00 0.00 0.001 A ATOM 16 C UNL d 1 1.383 -9.151 5.825 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 -2.468 -3.114 6.362 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -2.788 -2.788 5.235 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -1.597 -2.495 7.187 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -1.254 -1.132 6.899 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 0.254 -1.071 6.680 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 0.600 -1.238 5.198 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 1.210 -2.593 4.891 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 4 REMARK VINA RESULT: -8.3 1.983 3.311 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 1.483 -5.611 5.044 0.00 0.00 0.055 A ATOM 2 C UNL d 1 0.227 -5.912 5.594 0.00 0.00 0.055 A ATOM 3 C UNL d 1 2.554 -6.501 5.209 0.00 0.00 0.018 A ATOM 4 C UNL d 1 0.083 -7.075 6.365 0.00 0.00 0.018 A ATOM 5 C UNL d 1 2.392 -7.664 5.963 0.00 0.00 0.001 A ATOM 6 C UNL d 1 1.162 -7.945 6.553 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -0.967 -5.049 5.434 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.366 -4.669 4.343 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -1.472 -4.715 6.644 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -2.815 -4.206 6.646 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.588 -4.954 7.697 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -3.453 -6.344 7.811 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -4.328 -7.070 8.617 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -5.333 -6.412 9.322 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -5.434 -5.023 9.265 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -4.559 -4.294 8.461 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 1.784 -4.326 4.368 0.00 0.00 0.294 C ATOM 18 O UNL d 1 2.134 -4.235 3.207 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 1.750 -3.351 5.302 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 1.114 -2.113 4.954 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 0.441 -1.570 6.211 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -0.827 -0.790 5.858 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -1.967 -1.062 6.823 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: -8.1 1.677 6.219 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 -1.361 -2.259 6.593 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -0.955 -3.149 5.587 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -0.542 -1.176 6.946 0.00 0.00 0.018 A ATOM 4 C UNL d 1 0.305 -2.979 4.995 0.00 0.00 0.018 A ATOM 5 C UNL d 1 0.702 -1.008 6.335 0.00 0.00 0.001 A ATOM 6 C UNL d 1 1.133 -1.916 5.371 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -1.776 -4.293 5.124 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -2.988 -4.226 4.993 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -1.000 -5.389 4.950 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -0.615 -6.084 6.147 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 0.731 -6.707 5.902 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 1.156 -7.789 6.684 0.00 0.00 0.009 A ATOM 13 C UNL d 1 2.479 -8.222 6.625 0.00 0.00 0.001 A ATOM 14 C UNL d 1 3.382 -7.584 5.775 0.00 0.00 0.000 A ATOM 15 C UNL d 1 2.952 -6.549 4.947 0.00 0.00 0.001 A ATOM 16 C UNL d 1 1.628 -6.116 5.003 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 -2.588 -2.454 7.401 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -3.410 -1.582 7.611 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -2.523 -3.683 7.958 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -3.753 -4.298 8.368 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -3.576 -5.808 8.250 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -4.711 -6.549 8.961 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -5.921 -5.666 9.205 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: -8.1 1.831 5.490 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 -3.580 -4.682 8.116 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -3.164 -5.268 6.910 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -4.141 -5.477 9.126 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -3.382 -6.639 6.708 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -4.334 -6.844 8.920 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -3.969 -7.422 7.707 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -2.527 -4.510 5.807 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -3.165 -4.011 4.893 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -1.180 -4.525 5.942 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -0.441 -5.038 4.822 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 0.631 -5.947 5.357 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 1.933 -5.873 4.846 0.00 0.00 0.009 A ATOM 13 C UNL d 1 2.868 -6.855 5.164 0.00 0.00 0.001 A ATOM 14 C UNL d 1 2.513 -7.910 6.002 0.00 0.00 0.000 A ATOM 15 C UNL d 1 1.239 -7.956 6.566 0.00 0.00 0.001 A ATOM 16 C UNL d 1 0.302 -6.973 6.252 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 -3.560 -3.219 8.356 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -4.421 -2.619 8.970 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -2.531 -2.700 7.651 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -2.539 -1.288 7.396 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -1.626 -1.029 6.202 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -0.160 -1.260 6.573 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 0.686 -1.670 5.382 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: -7.9 2.238 7.198 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 -2.060 -5.314 6.511 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -2.506 -4.046 6.914 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -2.657 -6.468 7.038 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -3.503 -3.955 7.897 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -3.661 -6.364 8.001 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -4.074 -5.109 8.442 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -1.960 -2.776 6.380 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -2.580 -2.064 5.604 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -0.694 -2.585 6.820 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -0.024 -1.417 6.321 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 0.886 -1.850 5.206 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 1.597 -3.053 5.307 0.00 0.00 0.009 A ATOM 13 C UNL d 1 2.609 -3.349 4.396 0.00 0.00 0.001 A ATOM 14 C UNL d 1 2.908 -2.452 3.373 0.00 0.00 0.000 A ATOM 15 C UNL d 1 2.163 -1.283 3.226 0.00 0.00 0.001 A ATOM 16 C UNL d 1 1.149 -0.986 4.135 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 -0.895 -5.516 5.617 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -0.784 -5.005 4.519 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -0.107 -6.461 6.174 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 1.175 -6.701 5.577 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 1.882 -7.764 6.411 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 1.365 -9.163 6.067 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 2.338 -9.950 5.208 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: -7.9 2.229 6.418 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 -1.415 -3.444 6.061 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -0.142 -3.677 5.519 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -1.810 -2.139 6.390 0.00 0.00 0.018 A ATOM 4 C UNL d 1 0.747 -2.600 5.380 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -0.922 -1.074 6.229 0.00 0.00 0.001 A ATOM 6 C UNL d 1 0.360 -1.305 5.738 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 0.342 -5.016 5.106 0.00 0.00 0.294 C ATOM 8 O UNL d 1 0.392 -5.369 3.938 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 0.635 -5.766 6.194 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 0.156 -7.120 6.172 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 1.350 -8.031 6.224 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 1.239 -9.361 5.798 0.00 0.00 0.009 A ATOM 13 C UNL d 1 2.263 -10.269 6.055 0.00 0.00 0.001 A ATOM 14 C UNL d 1 3.410 -9.852 6.729 0.00 0.00 0.000 A ATOM 15 C UNL d 1 3.557 -8.517 7.100 0.00 0.00 0.001 A ATOM 16 C UNL d 1 2.534 -7.606 6.842 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 -2.358 -4.532 6.414 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -2.957 -5.203 5.596 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -2.526 -4.514 7.753 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -3.485 -5.417 8.320 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -4.781 -4.641 8.535 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -5.842 -5.520 9.200 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -5.238 -6.640 10.025 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: -7.8 1.681 4.081 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 -0.146 -3.164 5.494 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -1.443 -2.996 6.002 0.00 0.00 0.055 A ATOM 3 C UNL d 1 0.746 -2.081 5.475 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -1.852 -1.722 6.421 0.00 0.00 0.018 A ATOM 5 C UNL d 1 0.332 -0.822 5.913 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -0.970 -0.638 6.373 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -2.435 -4.094 6.096 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -3.280 -4.296 5.237 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -2.295 -4.756 7.268 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -2.936 -6.039 7.346 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.083 -5.922 8.312 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -4.690 -4.679 8.532 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -5.589 -4.513 9.584 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -5.895 -5.590 10.413 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -5.345 -6.846 10.162 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -4.447 -7.014 9.109 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 0.322 -4.421 4.863 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -0.408 -5.350 4.578 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 1.671 -4.385 4.824 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 2.354 -5.504 4.242 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 2.976 -6.309 5.378 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 2.278 -7.662 5.537 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 1.203 -7.642 6.607 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