MODEL 1 REMARK VINA RESULT: -4.4 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 11.629 44.148 24.107 0.00 0.00 0.017 A ATOM 2 C UNL d 1 11.013 41.804 25.757 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 10.899 43.108 26.312 0.00 0.00 0.025 A ATOM 4 C UNL d 1 10.728 40.626 26.550 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 11.662 42.848 23.569 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 11.301 44.223 25.489 0.00 0.00 0.089 A ATOM 7 C UNL d 1 11.408 41.734 24.400 0.00 0.00 0.020 A ATOM 8 C UNL d 1 10.416 43.227 27.651 0.00 0.00 0.051 A ATOM 9 C UNL d 1 10.314 40.811 27.879 0.00 0.00 0.107 A ATOM 10 C UNL d 1 10.142 42.085 28.414 0.00 0.00 0.113 A ATOM 11 C UNL d 1 12.026 42.485 22.146 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 11.923 45.376 23.286 0.00 0.00 0.017 A ATOM 13 C UNL d 1 10.933 46.308 22.927 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 11.278 47.452 22.175 0.00 0.00 0.020 A ATOM 15 C UNL d 1 9.478 46.251 23.323 0.00 0.00 0.049 C ATOM 16 C UNL d 1 12.559 47.724 21.650 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 13.571 46.763 21.937 0.00 0.00 0.025 A ATOM 18 C UNL d 1 12.847 48.903 20.863 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 13.232 45.673 22.819 0.00 0.00 0.089 A ATOM 20 C UNL d 1 14.859 46.961 21.348 0.00 0.00 0.051 A ATOM 21 C UNL d 1 15.133 48.099 20.596 0.00 0.00 0.113 A ATOM 22 C UNL d 1 14.153 49.063 20.375 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 14.295 44.915 23.272 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 15.126 45.409 23.178 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 15.906 45.906 21.408 0.00 0.00 0.273 C ATOM 26 O UNL d 1 15.903 44.894 20.718 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 16.352 48.295 19.998 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 16.784 49.004 20.515 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 14.591 50.120 19.616 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 15.180 49.816 18.912 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 11.752 49.931 20.540 0.00 0.00 0.014 C ATOM 32 C UNL d 1 10.558 49.343 19.777 0.00 0.00 0.015 C ATOM 33 C UNL d 1 11.349 50.752 21.769 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 11.414 45.439 26.140 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 11.164 45.348 27.075 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 10.054 44.539 28.235 0.00 0.00 0.273 C ATOM 37 O UNL d 1 10.754 45.162 29.024 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 10.836 39.216 25.951 0.00 0.00 0.014 C ATOM 39 C UNL d 1 11.890 38.336 26.632 0.00 0.00 0.015 C ATOM 40 C UNL d 1 9.467 38.540 25.818 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 9.640 42.169 29.687 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 8.723 41.840 29.622 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 9.993 39.805 28.759 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 9.984 38.948 28.313 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -4.3 1.563 3.082 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 11.971 43.699 24.425 0.00 0.00 0.017 A ATOM 2 C UNL d 1 10.894 41.634 26.206 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 10.987 42.980 26.659 0.00 0.00 0.025 A ATOM 4 C UNL d 1 10.379 40.590 27.067 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 11.798 42.374 23.985 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 11.608 43.940 25.779 0.00 0.00 0.089 A ATOM 7 C UNL d 1 11.323 41.390 24.881 0.00 0.00 0.020 A ATOM 8 C UNL d 1 10.480 43.286 27.959 0.00 0.00 0.051 A ATOM 9 C UNL d 1 9.952 40.950 28.356 0.00 0.00 0.107 A ATOM 10 C UNL d 1 9.984 42.273 28.788 0.00 0.00 0.113 A ATOM 11 C UNL d 1 12.148 41.841 22.613 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 12.505 44.789 23.533 0.00 0.00 0.017 A ATOM 13 C UNL d 1 13.877 44.955 23.269 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 14.311 45.983 22.404 0.00 0.00 0.020 A ATOM 15 C UNL d 1 14.991 44.079 23.788 0.00 0.00 0.049 C ATOM 16 C UNL d 1 13.477 46.958 21.818 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 12.089 46.860 22.121 0.00 0.00 0.025 A ATOM 18 C UNL d 1 13.985 48.005 20.958 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 11.649 45.725 22.894 0.00 0.00 0.089 A ATOM 20 C UNL d 1 11.226 47.883 21.615 0.00 0.00 0.051 A ATOM 21 C UNL d 1 11.718 48.885 20.784 0.00 0.00 0.113 A ATOM 22 C UNL d 1 13.067 48.934 20.444 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 10.281 45.531 22.949 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 9.823 46.382 23.049 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 9.811 47.988 22.058 0.00 0.00 0.273 C ATOM 26 O UNL d 1 9.465 48.323 23.185 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 10.915 49.892 20.312 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 11.430 50.714 20.436 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 13.382 49.984 19.616 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 12.585 50.354 19.214 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 15.484 48.120 20.644 0.00 0.00 0.014 C ATOM 32 C UNL d 1 16.374 48.186 21.892 0.00 0.00 0.015 C ATOM 33 C UNL d 1 15.942 47.078 19.620 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 11.905 45.168 26.345 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 12.462 45.052 27.133 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 10.331 44.684 28.427 0.00 0.00 0.273 C ATOM 37 O UNL d 1 11.239 45.358 28.897 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 10.263 39.139 26.579 0.00 0.00 0.014 C ATOM 39 C UNL d 1 9.438 38.983 25.296 0.00 0.00 0.015 C ATOM 40 C UNL d 1 11.625 38.441 26.519 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 9.456 42.543 30.024 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 9.014 43.410 29.928 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 9.428 40.087 29.289 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 8.512 40.315 29.493 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -4.3 2.500 8.933 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 12.651 44.648 23.286 0.00 0.00 0.017 A ATOM 2 C UNL d 1 13.583 47.177 22.133 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 12.283 47.097 22.705 0.00 0.00 0.025 A ATOM 4 C UNL d 1 14.067 48.408 21.544 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 13.957 44.780 22.778 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 11.837 45.809 23.176 0.00 0.00 0.089 A ATOM 7 C UNL d 1 14.361 45.997 22.184 0.00 0.00 0.020 A ATOM 8 C UNL d 1 11.499 48.290 22.755 0.00 0.00 0.051 A ATOM 9 C UNL d 1 13.221 49.529 21.574 0.00 0.00 0.107 A ATOM 10 C UNL d 1 11.970 49.479 22.184 0.00 0.00 0.113 A ATOM 11 C UNL d 1 15.006 43.692 22.729 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 12.145 43.370 23.901 0.00 0.00 0.017 A ATOM 13 C UNL d 1 12.340 43.045 25.256 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 11.819 41.841 25.778 0.00 0.00 0.020 A ATOM 15 C UNL d 1 13.030 43.911 26.283 0.00 0.00 0.049 C ATOM 16 C UNL d 1 11.166 40.844 25.023 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 11.013 41.110 23.632 0.00 0.00 0.025 A ATOM 18 C UNL d 1 10.675 39.617 25.610 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 11.430 42.403 23.145 0.00 0.00 0.089 A ATOM 20 C UNL d 1 10.435 40.084 22.820 0.00 0.00 0.051 A ATOM 21 C UNL d 1 9.959 38.907 23.389 0.00 0.00 0.113 A ATOM 22 C UNL d 1 10.058 38.685 24.761 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 11.035 42.715 21.858 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 11.258 43.638 21.652 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 10.437 40.180 21.337 0.00 0.00 0.273 C ATOM 26 O UNL d 1 9.428 40.312 20.654 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 9.428 37.898 22.628 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 9.545 38.183 21.700 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 9.539 37.476 25.155 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 10.237 36.897 25.491 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 10.854 39.322 27.107 0.00 0.00 0.014 C ATOM 32 C UNL d 1 9.550 39.392 27.911 0.00 0.00 0.015 C ATOM 33 C UNL d 1 11.657 38.041 27.351 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 10.493 45.717 23.491 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 10.296 46.232 24.291 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 10.234 48.359 23.524 0.00 0.00 0.273 C ATOM 37 O UNL d 1 10.148 48.181 24.733 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 15.474 48.504 20.938 0.00 0.00 0.014 C ATOM 39 C UNL d 1 16.596 48.178 21.930 0.00 0.00 0.015 C ATOM 40 C UNL d 1 15.585 47.739 19.615 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 11.256 50.647 22.252 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 10.696 50.558 23.048 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 13.530 50.772 21.073 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 12.734 51.309 20.970 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -4.2 0.793 9.331 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 11.762 45.744 23.682 0.00 0.00 0.017 A ATOM 2 C UNL d 1 12.690 47.945 21.982 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 13.580 46.887 22.317 0.00 0.00 0.025 A ATOM 4 C UNL d 1 13.122 49.053 21.155 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 10.888 46.768 23.273 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 13.104 45.876 23.229 0.00 0.00 0.089 A ATOM 7 C UNL d 1 11.375 47.842 22.494 0.00 0.00 0.020 A ATOM 8 C UNL d 1 14.888 46.906 21.745 0.00 0.00 0.051 A ATOM 9 C UNL d 1 14.442 49.039 20.674 0.00 0.00 0.107 A ATOM 10 C UNL d 1 15.303 47.979 20.947 0.00 0.00 0.113 A ATOM 11 C UNL d 1 9.428 46.894 23.651 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 11.316 44.590 24.540 0.00 0.00 0.017 A ATOM 13 C UNL d 1 10.986 43.328 24.011 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 10.598 42.279 24.873 0.00 0.00 0.020 A ATOM 15 C UNL d 1 11.059 42.932 22.556 0.00 0.00 0.049 C ATOM 16 C UNL d 1 10.417 42.398 26.267 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 10.675 43.682 26.826 0.00 0.00 0.025 A ATOM 18 C UNL d 1 9.992 41.291 27.096 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 11.201 44.702 25.952 0.00 0.00 0.089 A ATOM 20 C UNL d 1 10.417 43.862 28.221 0.00 0.00 0.051 A ATOM 21 C UNL d 1 10.013 42.794 29.016 0.00 0.00 0.113 A ATOM 22 C UNL d 1 9.824 41.527 28.469 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 11.674 45.841 26.575 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 12.281 46.320 25.986 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 10.446 45.212 28.844 0.00 0.00 0.273 C ATOM 26 O UNL d 1 11.346 45.616 29.570 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 9.732 42.949 30.349 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 10.401 42.413 30.820 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 9.428 40.589 29.391 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 10.193 40.122 29.754 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 9.697 39.910 26.490 0.00 0.00 0.014 C ATOM 32 C UNL d 1 9.432 39.941 24.980 0.00 0.00 0.015 C ATOM 33 C UNL d 1 10.732 38.862 26.910 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 14.066 45.012 23.722 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 14.953 45.304 23.454 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 15.803 45.746 21.854 0.00 0.00 0.273 C ATOM 37 O UNL d 1 15.617 44.664 21.310 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 12.162 50.190 20.779 0.00 0.00 0.014 C ATOM 39 C UNL d 1 11.209 49.840 19.631 0.00 0.00 0.015 C ATOM 40 C UNL d 1 11.453 50.774 22.006 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 16.538 48.005 20.354 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 16.494 47.338 19.641 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 15.004 50.003 19.871 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 15.686 50.493 20.347 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -4.0 2.659 4.642 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 12.019 43.134 24.104 0.00 0.00 0.017 A ATOM 2 C UNL d 1 11.025 40.499 24.920 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 10.918 40.905 23.561 0.00 0.00 0.025 A ATOM 4 C UNL d 1 10.532 39.210 25.357 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 12.174 42.673 25.424 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 11.338 42.244 23.228 0.00 0.00 0.089 A ATOM 7 C UNL d 1 11.641 41.419 25.800 0.00 0.00 0.020 A ATOM 8 C UNL d 1 10.385 39.969 22.622 0.00 0.00 0.051 A ATOM 9 C UNL d 1 9.964 38.361 24.392 0.00 0.00 0.107 A ATOM 10 C UNL d 1 9.909 38.724 23.049 0.00 0.00 0.113 A ATOM 11 C UNL d 1 12.816 43.436 26.562 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 12.532 44.474 23.645 0.00 0.00 0.017 A ATOM 13 C UNL d 1 13.893 44.724 23.395 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 14.307 45.996 22.943 0.00 0.00 0.020 A ATOM 15 C UNL d 1 15.013 43.719 23.506 0.00 0.00 0.049 C ATOM 16 C UNL d 1 13.465 47.118 22.792 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 12.090 46.917 23.104 0.00 0.00 0.025 A ATOM 18 C UNL d 1 13.953 48.406 22.349 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 11.664 45.579 23.432 0.00 0.00 0.089 A ATOM 20 C UNL d 1 11.224 48.054 23.047 0.00 0.00 0.051 A ATOM 21 C UNL d 1 11.696 49.290 22.615 0.00 0.00 0.113 A ATOM 22 C UNL d 1 13.030 49.459 22.253 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 10.297 45.377 23.477 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 9.835 46.228 23.563 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 9.831 47.991 23.564 0.00 0.00 0.273 C ATOM 26 O UNL d 1 9.538 47.997 24.753 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 10.891 50.400 22.580 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 11.490 51.149 22.391 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 13.326 50.738 21.849 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 13.042 50.884 20.937 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 15.439 48.628 22.028 0.00 0.00 0.014 C ATOM 32 C UNL d 1 15.813 48.304 20.577 0.00 0.00 0.015 C ATOM 33 C UNL d 1 15.932 50.000 22.497 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 10.990 42.685 21.962 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 11.216 43.624 21.857 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 10.439 40.214 21.162 0.00 0.00 0.273 C ATOM 37 O UNL d 1 10.859 39.408 20.340 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 10.657 38.761 26.820 0.00 0.00 0.014 C ATOM 39 C UNL d 1 12.086 38.386 27.230 0.00 0.00 0.015 C ATOM 40 C UNL d 1 9.981 39.742 27.783 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 9.428 37.792 22.166 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 9.076 38.309 21.415 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 9.462 37.104 24.636 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 8.598 37.156 25.064 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -4.0 1.354 9.291 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 12.227 44.945 22.871 0.00 0.00 0.017 A ATOM 2 C UNL d 1 12.693 47.593 21.703 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 13.702 46.594 21.613 0.00 0.00 0.025 A ATOM 4 C UNL d 1 12.899 48.915 21.147 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 11.224 45.932 22.879 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 13.460 45.339 22.282 0.00 0.00 0.089 A ATOM 7 C UNL d 1 11.495 47.215 22.351 0.00 0.00 0.020 A ATOM 8 C UNL d 1 14.891 46.905 20.886 0.00 0.00 0.051 A ATOM 9 C UNL d 1 14.116 49.173 20.496 0.00 0.00 0.107 A ATOM 10 C UNL d 1 15.086 48.184 20.351 0.00 0.00 0.113 A ATOM 11 C UNL d 1 9.844 45.791 23.481 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 12.017 43.569 23.446 0.00 0.00 0.017 A ATOM 13 C UNL d 1 11.485 42.503 22.699 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 11.336 41.229 23.290 0.00 0.00 0.020 A ATOM 15 C UNL d 1 11.090 42.553 21.243 0.00 0.00 0.049 C ATOM 16 C UNL d 1 11.598 40.926 24.642 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 12.072 42.002 25.446 0.00 0.00 0.025 A ATOM 18 C UNL d 1 11.400 39.605 25.198 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 12.347 43.258 24.792 0.00 0.00 0.089 A ATOM 20 C UNL d 1 12.264 41.753 26.841 0.00 0.00 0.051 A ATOM 21 C UNL d 1 12.078 40.480 27.371 0.00 0.00 0.113 A ATOM 22 C UNL d 1 11.674 39.420 26.563 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 13.039 44.188 25.546 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 13.503 43.749 26.279 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 12.542 42.861 27.793 0.00 0.00 0.273 C ATOM 26 O UNL d 1 11.682 43.439 28.446 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 12.228 40.224 28.711 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 11.380 39.832 28.997 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 11.541 38.235 27.244 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 12.397 37.934 27.577 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 10.873 38.448 24.336 0.00 0.00 0.014 C ATOM 32 C UNL d 1 9.428 38.047 24.657 0.00 0.00 0.015 C ATOM 33 C UNL d 1 11.128 38.679 22.843 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 14.552 44.494 22.385 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 14.973 44.377 21.517 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 15.893 45.867 20.551 0.00 0.00 0.273 C ATOM 37 O UNL d 1 15.741 45.009 19.689 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 11.809 49.993 21.228 0.00 0.00 0.014 C ATOM 39 C UNL d 1 10.407 49.480 20.880 0.00 0.00 0.015 C ATOM 40 C UNL d 1 11.866 50.771 22.547 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 16.200 48.499 19.616 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 16.944 48.078 20.089 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 14.464 50.365 19.905 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 13.688 50.806 19.537 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -3.9 2.080 4.322 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 12.364 45.052 25.545 0.00 0.00 0.017 A ATOM 2 C UNL d 1 11.093 43.528 27.703 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 11.316 42.913 26.440 0.00 0.00 0.025 A ATOM 4 C UNL d 1 10.455 42.806 28.784 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 12.194 45.607 26.827 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 11.861 43.732 25.384 0.00 0.00 0.089 A ATOM 7 C UNL d 1 11.534 44.865 27.833 0.00 0.00 0.020 A ATOM 8 C UNL d 1 10.969 41.535 26.295 0.00 0.00 0.051 A ATOM 9 C UNL d 1 10.084 41.470 28.555 0.00 0.00 0.107 A ATOM 10 C UNL d 1 10.352 40.841 27.342 0.00 0.00 0.113 A ATOM 11 C UNL d 1 12.595 47.002 27.252 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 13.028 45.799 24.419 0.00 0.00 0.017 A ATOM 13 C UNL d 1 14.309 45.472 23.936 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 14.866 46.196 22.860 0.00 0.00 0.020 A ATOM 15 C UNL d 1 15.176 44.338 24.426 0.00 0.00 0.049 C ATOM 16 C UNL d 1 14.277 47.323 22.248 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 13.010 47.724 22.759 0.00 0.00 0.025 A ATOM 18 C UNL d 1 14.910 48.041 21.163 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 12.397 46.891 23.764 0.00 0.00 0.089 A ATOM 20 C UNL d 1 12.425 48.913 22.222 0.00 0.00 0.051 A ATOM 21 C UNL d 1 13.034 49.599 21.176 0.00 0.00 0.113 A ATOM 22 C UNL d 1 14.243 49.161 20.641 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 11.072 47.168 24.047 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 10.990 47.546 24.938 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 11.221 49.529 22.841 0.00 0.00 0.273 C ATOM 26 O UNL d 1 10.101 49.498 22.345 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 12.506 50.757 20.664 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 11.817 50.472 20.033 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 14.703 49.950 19.615 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 14.987 50.812 19.948 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 16.284 47.619 20.623 0.00 0.00 0.014 C ATOM 32 C UNL d 1 17.357 47.470 21.709 0.00 0.00 0.015 C ATOM 33 C UNL d 1 16.190 46.411 19.685 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 11.831 43.176 24.117 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 11.768 42.208 24.173 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 11.365 40.754 25.100 0.00 0.00 0.273 C ATOM 37 O UNL d 1 11.882 39.644 25.138 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 10.224 43.460 30.153 0.00 0.00 0.014 C ATOM 39 C UNL d 1 11.486 43.540 31.020 0.00 0.00 0.015 C ATOM 40 C UNL d 1 9.477 44.792 30.037 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 10.043 39.509 27.244 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 9.091 39.483 27.027 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 9.484 40.644 29.475 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 9.811 40.825 30.365 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -3.7 1.702 2.106 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 11.795 43.367 23.722 0.00 0.00 0.017 A ATOM 2 C UNL d 1 10.807 40.823 24.792 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 11.617 41.664 25.604 0.00 0.00 0.025 A ATOM 4 C UNL d 1 10.314 39.554 25.287 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 10.934 42.547 22.972 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 12.153 42.860 25.002 0.00 0.00 0.089 A ATOM 7 C UNL d 1 10.513 41.303 23.494 0.00 0.00 0.020 A ATOM 8 C UNL d 1 11.862 41.259 26.952 0.00 0.00 0.051 A ATOM 9 C UNL d 1 10.642 39.189 26.603 0.00 0.00 0.107 A ATOM 10 C UNL d 1 11.384 40.032 27.426 0.00 0.00 0.113 A ATOM 11 C UNL d 1 10.439 42.826 21.570 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 12.309 44.688 23.212 0.00 0.00 0.017 A ATOM 13 C UNL d 1 11.645 45.906 23.445 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 12.191 47.114 22.960 0.00 0.00 0.020 A ATOM 15 C UNL d 1 10.378 46.085 24.246 0.00 0.00 0.049 C ATOM 16 C UNL d 1 13.345 47.218 22.154 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 14.003 45.995 21.841 0.00 0.00 0.025 A ATOM 18 C UNL d 1 13.843 48.485 21.665 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 13.509 44.788 22.458 0.00 0.00 0.089 A ATOM 20 C UNL d 1 15.124 46.053 20.955 0.00 0.00 0.051 A ATOM 21 C UNL d 1 15.604 47.274 20.490 0.00 0.00 0.113 A ATOM 22 C UNL d 1 14.989 48.469 20.854 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 14.319 43.675 22.334 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 13.808 42.924 21.989 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 15.735 44.817 20.399 0.00 0.00 0.273 C ATOM 26 O UNL d 1 15.104 43.933 19.831 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 16.659 47.352 19.617 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 16.574 48.225 19.185 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 15.589 49.578 20.309 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 16.551 49.480 20.306 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 13.124 49.803 21.988 0.00 0.00 0.014 C ATOM 32 C UNL d 1 13.955 50.767 22.844 0.00 0.00 0.015 C ATOM 33 C UNL d 1 12.522 50.454 20.739 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 13.128 43.515 25.734 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 12.734 44.236 26.254 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 12.501 42.166 27.934 0.00 0.00 0.273 C ATOM 37 O UNL d 1 13.671 42.090 28.287 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 9.428 38.649 24.419 0.00 0.00 0.014 C ATOM 39 C UNL d 1 9.461 39.001 22.927 0.00 0.00 0.015 C ATOM 40 C UNL d 1 9.669 37.163 24.703 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 11.571 39.636 28.725 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 12.233 38.919 28.681 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 10.246 38.030 27.228 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 9.283 37.982 27.284 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -3.2 1.818 8.993 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 12.218 44.731 22.995 0.00 0.00 0.017 A ATOM 2 C UNL d 1 13.226 47.238 21.854 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 11.860 47.136 22.243 0.00 0.00 0.025 A ATOM 4 C UNL d 1 13.750 48.458 21.277 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 13.578 44.889 22.668 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 11.393 45.855 22.713 0.00 0.00 0.089 A ATOM 7 C UNL d 1 14.025 46.092 22.074 0.00 0.00 0.020 A ATOM 8 C UNL d 1 11.041 48.300 22.122 0.00 0.00 0.051 A ATOM 9 C UNL d 1 12.874 49.546 21.131 0.00 0.00 0.107 A ATOM 10 C UNL d 1 11.552 49.477 21.563 0.00 0.00 0.113 A ATOM 11 C UNL d 1 14.656 43.840 22.821 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 11.670 43.465 23.598 0.00 0.00 0.017 A ATOM 13 C UNL d 1 11.224 42.380 22.820 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 10.743 41.211 23.447 0.00 0.00 0.020 A ATOM 15 C UNL d 1 11.258 42.298 21.313 0.00 0.00 0.049 C ATOM 16 C UNL d 1 10.575 41.045 24.838 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 10.951 42.152 25.651 0.00 0.00 0.025 A ATOM 18 C UNL d 1 10.051 39.829 25.422 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 11.567 43.283 25.003 0.00 0.00 0.089 A ATOM 20 C UNL d 1 10.713 42.053 27.058 0.00 0.00 0.051 A ATOM 21 C UNL d 1 10.214 40.880 27.617 0.00 0.00 0.113 A ATOM 22 C UNL d 1 9.908 39.781 26.817 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 12.145 44.217 25.844 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 11.634 45.043 25.831 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 10.866 43.230 27.953 0.00 0.00 0.273 C ATOM 26 O UNL d 1 11.857 43.448 28.640 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 9.950 40.772 28.958 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 9.906 39.812 29.138 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 9.428 38.708 27.528 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 9.261 38.953 28.448 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 9.629 38.642 24.544 0.00 0.00 0.014 C ATOM 32 C UNL d 1 9.433 39.004 23.066 0.00 0.00 0.015 C ATOM 33 C UNL d 1 10.523 37.417 24.761 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 10.021 45.727 22.841 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 9.570 46.152 22.092 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 9.679 48.357 22.702 0.00 0.00 0.273 C ATOM 37 O UNL d 1 9.438 48.560 23.886 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 15.225 48.578 20.869 0.00 0.00 0.014 C ATOM 39 C UNL d 1 16.203 48.416 22.038 0.00 0.00 0.015 C ATOM 40 C UNL d 1 15.563 47.697 19.662 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 10.800 50.620 21.470 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 11.418 51.306 21.151 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 13.213 50.775 20.615 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 12.428 51.248 20.310 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL