MODEL 1 REMARK VINA RESULT: -8.9 0.000 0.000 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 0.413 -5.800 5.425 0.00 0.00 0.017 A ATOM 2 C UNL d 1 2.832 -6.439 3.897 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 2.393 -7.318 4.926 0.00 0.00 0.025 A ATOM 4 C UNL d 1 4.030 -6.721 3.134 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 0.834 -4.991 4.354 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 1.251 -6.914 5.709 0.00 0.00 0.089 A ATOM 7 C UNL d 1 2.030 -5.297 3.667 0.00 0.00 0.020 A ATOM 8 C UNL d 1 3.122 -8.529 5.129 0.00 0.00 0.051 A ATOM 9 C UNL d 1 4.734 -7.901 3.425 0.00 0.00 0.107 A ATOM 10 C UNL d 1 4.280 -8.797 4.389 0.00 0.00 0.113 A ATOM 11 C UNL d 1 0.154 -3.726 3.875 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -0.834 -5.512 6.220 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -1.713 -6.521 6.653 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -2.853 -6.188 7.417 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -1.537 -8.004 6.430 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -3.264 -4.875 7.731 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -2.432 -3.825 7.248 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -4.458 -4.594 8.498 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -1.202 -4.190 6.589 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -2.864 -2.480 7.473 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -4.011 -2.213 8.215 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -4.783 -3.249 8.735 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -0.310 -3.158 6.365 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 0.544 -3.354 6.785 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -2.183 -1.330 6.820 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -1.497 -0.509 7.416 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -4.460 -0.933 8.418 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -5.007 -0.723 7.636 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -5.876 -2.811 9.442 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -6.689 -2.957 8.939 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -5.364 -5.726 9.004 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -4.660 -7.085 9.101 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -6.119 -5.335 10.278 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 1.009 -7.662 6.848 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 0.951 -8.606 6.627 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 2.618 -9.603 6.017 0.00 0.00 0.273 C ATOM 37 O UNL d 1 1.566 -10.207 5.845 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 4.500 -5.783 2.013 0.00 0.00 0.014 C ATOM 39 C UNL d 1 3.360 -5.239 1.144 0.00 0.00 0.015 C ATOM 40 C UNL d 1 5.447 -4.696 2.531 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 4.978 -9.968 4.536 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 4.295 -10.663 4.615 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 5.878 -8.321 2.788 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 5.937 -7.942 1.902 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -8.7 0.425 9.571 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 -0.766 -5.595 6.223 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -3.189 -4.896 7.718 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -2.306 -3.869 7.284 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -4.387 -4.584 8.469 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -1.697 -6.579 6.604 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -1.083 -4.270 6.632 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -2.831 -6.218 7.367 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -2.678 -2.513 7.538 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -4.663 -3.233 8.737 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -3.836 -2.216 8.266 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -1.579 -8.063 6.339 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 0.480 -5.915 5.440 0.00 0.00 0.017 A ATOM 13 C UNL d 1 0.964 -5.092 4.407 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 2.153 -5.435 3.726 0.00 0.00 0.020 A ATOM 15 C UNL d 1 0.357 -3.784 3.958 0.00 0.00 0.049 C ATOM 16 C UNL d 1 2.891 -6.620 3.930 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 2.389 -7.510 4.921 0.00 0.00 0.025 A ATOM 18 C UNL d 1 4.090 -6.930 3.182 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 1.253 -7.078 5.699 0.00 0.00 0.089 A ATOM 20 C UNL d 1 3.062 -8.760 5.093 0.00 0.00 0.051 A ATOM 21 C UNL d 1 4.218 -9.053 4.375 0.00 0.00 0.113 A ATOM 22 C UNL d 1 4.735 -8.147 3.452 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 0.957 -7.847 6.809 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 0.019 -8.100 6.803 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 2.486 -9.838 5.940 0.00 0.00 0.273 C ATOM 26 O UNL d 1 3.091 -10.397 6.848 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 4.863 -10.257 4.502 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 5.779 -10.034 4.762 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 5.879 -8.592 2.836 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 6.100 -8.032 2.079 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 4.623 -5.978 2.100 0.00 0.00 0.014 C ATOM 32 C UNL d 1 3.541 -5.461 1.144 0.00 0.00 0.015 C ATOM 33 C UNL d 1 5.502 -4.870 2.688 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -0.144 -3.270 6.451 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 0.730 -3.566 6.758 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -1.942 -1.377 6.935 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -2.473 -0.435 6.361 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -5.351 -5.687 8.929 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -4.758 -7.098 8.845 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -5.986 -5.369 10.286 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -4.238 -0.925 8.492 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -4.962 -0.767 7.854 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -5.759 -2.766 9.424 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -5.495 -2.367 10.263 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -8.4 2.092 3.438 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 0.783 -5.394 5.422 0.00 0.00 0.017 A ATOM 2 C UNL d 1 3.256 -5.491 3.850 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 2.354 -4.403 3.682 0.00 0.00 0.025 A ATOM 4 C UNL d 1 4.479 -5.573 3.079 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 1.731 -6.416 5.615 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 1.110 -4.448 4.411 0.00 0.00 0.089 A ATOM 7 C UNL d 1 2.890 -6.464 4.809 0.00 0.00 0.020 A ATOM 8 C UNL d 1 2.730 -3.352 2.791 0.00 0.00 0.051 A ATOM 9 C UNL d 1 4.759 -4.535 2.176 0.00 0.00 0.107 A ATOM 10 C UNL d 1 3.913 -3.437 2.047 0.00 0.00 0.113 A ATOM 11 C UNL d 1 1.609 -7.568 6.589 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 -0.489 -5.303 6.223 0.00 0.00 0.017 A ATOM 13 C UNL d 1 -1.233 -6.434 6.604 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 -2.405 -6.283 7.377 0.00 0.00 0.020 A ATOM 15 C UNL d 1 -0.870 -7.871 6.316 0.00 0.00 0.049 C ATOM 16 C UNL d 1 -2.979 -5.049 7.748 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 -2.288 -3.881 7.318 0.00 0.00 0.025 A ATOM 18 C UNL d 1 -4.199 -4.957 8.520 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 -1.022 -4.057 6.649 0.00 0.00 0.089 A ATOM 20 C UNL d 1 -2.887 -2.613 7.601 0.00 0.00 0.051 A ATOM 21 C UNL d 1 -4.058 -2.528 8.348 0.00 0.00 0.113 A ATOM 22 C UNL d 1 -4.692 -3.677 8.817 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 -0.269 -2.910 6.477 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 -0.810 -2.208 6.079 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 -2.359 -1.358 7.005 0.00 0.00 0.273 C ATOM 26 O UNL d 1 -1.640 -0.563 7.599 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 -4.667 -1.327 8.607 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 -4.607 -1.209 9.576 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 -5.832 -3.414 9.537 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 -6.620 -3.630 9.021 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 -4.954 -6.217 8.970 0.00 0.00 0.014 C ATOM 32 C UNL d 1 -4.386 -6.856 10.243 0.00 0.00 0.015 C ATOM 33 C UNL d 1 -6.469 -5.996 9.019 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 0.161 -3.513 4.036 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 0.487 -2.980 3.292 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 1.969 -2.083 2.718 0.00 0.00 0.273 C ATOM 37 O UNL d 1 2.442 -0.978 2.951 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 5.463 -6.737 3.266 0.00 0.00 0.014 C ATOM 39 C UNL d 1 5.879 -6.965 4.724 0.00 0.00 0.015 C ATOM 40 C UNL d 1 4.990 -8.011 2.558 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 4.317 -2.426 1.213 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 4.488 -1.664 1.801 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 5.878 -4.454 1.380 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 6.328 -3.609 1.504 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -8.4 2.072 9.110 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_21 REMARK 2 A between atoms: O_2 and C_22 REMARK 3 A between atoms: O_3 and C_27 REMARK 4 A between atoms: O_4 and C_28 REMARK 5 A between atoms: O_5 and C_29 REMARK 6 A between atoms: O_6 and C_30 REMARK 7 A between atoms: C_9 and C_10 REMARK 8 A between atoms: C_15 and C_19 REMARK 9 A between atoms: C_16 and C_20 REMARK 10 A between atoms: C_25 and C_37 REMARK 11 A between atoms: C_26 and C_38 ROOT ATOM 1 C UNL d 1 -0.478 -5.322 6.237 0.00 0.00 0.017 A ATOM 2 C UNL d 1 -2.967 -5.054 7.762 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 -2.273 -3.889 7.332 0.00 0.00 0.025 A ATOM 4 C UNL d 1 -4.192 -4.954 8.528 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 -1.226 -6.451 6.615 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 -1.007 -4.073 6.665 0.00 0.00 0.089 A ATOM 7 C UNL d 1 -2.397 -6.294 7.391 0.00 0.00 0.020 A ATOM 8 C UNL d 1 -2.864 -2.618 7.606 0.00 0.00 0.051 A ATOM 9 C UNL d 1 -4.687 -3.671 8.814 0.00 0.00 0.107 A ATOM 10 C UNL d 1 -4.048 -2.526 8.347 0.00 0.00 0.113 A ATOM 11 C UNL d 1 -0.865 -7.893 6.330 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 0.796 -5.420 5.439 0.00 0.00 0.017 A ATOM 13 C UNL d 1 1.747 -6.437 5.642 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 2.910 -6.488 4.844 0.00 0.00 0.020 A ATOM 15 C UNL d 1 1.631 -7.572 6.630 0.00 0.00 0.049 C ATOM 16 C UNL d 1 3.273 -5.528 3.875 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 2.365 -4.447 3.693 0.00 0.00 0.025 A ATOM 18 C UNL d 1 4.494 -5.621 3.104 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 1.119 -4.485 4.419 0.00 0.00 0.089 A ATOM 20 C UNL d 1 2.742 -3.410 2.783 0.00 0.00 0.051 A ATOM 21 C UNL d 1 3.915 -3.505 2.039 0.00 0.00 0.113 A ATOM 22 C UNL d 1 4.765 -4.599 2.181 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 0.166 -3.563 4.027 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 0.594 -2.739 3.740 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 1.970 -2.143 2.692 0.00 0.00 0.273 C ATOM 26 O UNL d 1 2.390 -1.053 3.062 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 4.311 -2.510 1.182 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 5.076 -2.876 0.696 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 5.873 -4.535 1.373 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 6.547 -5.164 1.665 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 5.481 -6.778 3.313 0.00 0.00 0.014 C ATOM 32 C UNL d 1 5.879 -6.995 4.778 0.00 0.00 0.015 C ATOM 33 C UNL d 1 5.028 -8.059 2.604 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 -0.251 -2.928 6.487 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 -0.608 -2.200 7.023 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 -2.335 -1.368 7.010 0.00 0.00 0.273 C ATOM 37 O UNL d 1 -1.563 -0.604 7.575 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 -4.953 -6.208 8.982 0.00 0.00 0.014 C ATOM 39 C UNL d 1 -4.361 -6.870 10.232 0.00 0.00 0.015 C ATOM 40 C UNL d 1 -6.463 -5.964 9.076 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 -4.657 -1.322 8.592 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 -4.511 -0.793 7.783 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 -5.839 -3.402 9.516 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 -5.751 -3.675 10.438 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL