MODEL 1 REMARK VINA RESULT: -4.9 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 36.233 -35.301 -47.269 0.00 0.00 0.017 A ATOM 2 C UNL d 1 33.859 -33.749 -48.009 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 34.202 -34.913 -48.751 0.00 0.00 0.025 A ATOM 4 C UNL d 1 32.699 -32.954 -48.357 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 35.826 -34.188 -46.512 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 35.428 -35.589 -48.406 0.00 0.00 0.089 A ATOM 7 C UNL d 1 34.705 -33.430 -46.921 0.00 0.00 0.020 A ATOM 8 C UNL d 1 33.322 -35.322 -49.800 0.00 0.00 0.051 A ATOM 9 C UNL d 1 31.910 -33.380 -49.438 0.00 0.00 0.107 A ATOM 10 C UNL d 1 32.203 -34.550 -50.134 0.00 0.00 0.113 A ATOM 11 C UNL d 1 36.527 -33.640 -45.289 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 37.437 -36.132 -46.910 0.00 0.00 0.017 A ATOM 13 C UNL d 1 38.659 -36.044 -47.601 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 39.759 -36.833 -47.199 0.00 0.00 0.020 A ATOM 15 C UNL d 1 38.961 -35.111 -48.749 0.00 0.00 0.049 C ATOM 16 C UNL d 1 39.728 -37.809 -46.180 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 38.485 -37.972 -45.505 0.00 0.00 0.025 A ATOM 18 C UNL d 1 40.883 -38.606 -45.829 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 37.415 -37.064 -45.838 0.00 0.00 0.089 A ATOM 20 C UNL d 1 38.393 -39.012 -44.527 0.00 0.00 0.051 A ATOM 21 C UNL d 1 39.507 -39.774 -44.189 0.00 0.00 0.113 A ATOM 22 C UNL d 1 40.735 -39.562 -44.812 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 36.322 -37.088 -44.992 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 35.500 -36.989 -45.501 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 37.087 -39.401 -43.934 0.00 0.00 0.273 C ATOM 26 O UNL d 1 36.795 -39.251 -42.753 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 39.436 -40.795 -43.275 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 40.355 -41.107 -43.163 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 41.726 -40.397 -44.359 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 42.410 -39.896 -43.894 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 42.219 -38.442 -46.568 0.00 0.00 0.014 C ATOM 32 C UNL d 1 43.386 -38.043 -45.656 0.00 0.00 0.015 C ATOM 33 C UNL d 1 42.530 -39.639 -47.473 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 35.852 -36.557 -49.300 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 36.786 -36.420 -49.530 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 33.473 -36.630 -50.477 0.00 0.00 0.273 C ATOM 37 O UNL d 1 34.039 -36.793 -51.551 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 32.317 -31.705 -47.550 0.00 0.00 0.014 C ATOM 39 C UNL d 1 31.305 -31.979 -46.432 0.00 0.00 0.015 C ATOM 40 C UNL d 1 33.548 -30.921 -47.083 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 31.321 -34.938 -51.109 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 31.145 -35.883 -50.932 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 30.774 -32.750 -49.889 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 30.871 -31.790 -49.840 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -4.9 0.138 9.277 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 37.423 -36.046 -46.953 0.00 0.00 0.017 A ATOM 2 C UNL d 1 39.753 -37.676 -46.239 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 38.532 -37.838 -45.527 0.00 0.00 0.025 A ATOM 4 C UNL d 1 40.925 -38.457 -45.902 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 38.623 -35.962 -47.683 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 37.444 -36.950 -45.855 0.00 0.00 0.089 A ATOM 7 C UNL d 1 39.745 -36.724 -47.286 0.00 0.00 0.020 A ATOM 8 C UNL d 1 38.472 -38.853 -44.524 0.00 0.00 0.051 A ATOM 9 C UNL d 1 40.814 -39.396 -44.864 0.00 0.00 0.107 A ATOM 10 C UNL d 1 39.608 -39.605 -44.201 0.00 0.00 0.113 A ATOM 11 C UNL d 1 38.883 -35.050 -48.862 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 36.201 -35.237 -47.301 0.00 0.00 0.017 A ATOM 13 C UNL d 1 35.789 -34.118 -46.555 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 34.647 -33.387 -46.949 0.00 0.00 0.020 A ATOM 15 C UNL d 1 36.499 -33.545 -45.352 0.00 0.00 0.049 C ATOM 16 C UNL d 1 33.788 -33.732 -48.014 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 34.139 -34.901 -48.747 0.00 0.00 0.025 A ATOM 18 C UNL d 1 32.616 -32.956 -48.354 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 35.381 -35.555 -48.417 0.00 0.00 0.089 A ATOM 20 C UNL d 1 33.244 -35.331 -49.777 0.00 0.00 0.051 A ATOM 21 C UNL d 1 32.119 -34.579 -50.105 0.00 0.00 0.113 A ATOM 22 C UNL d 1 31.821 -33.403 -49.421 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 35.806 -36.523 -49.308 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 36.706 -36.323 -49.618 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 33.409 -36.650 -50.443 0.00 0.00 0.273 C ATOM 26 O UNL d 1 33.880 -36.801 -51.564 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 31.232 -34.986 -51.069 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 31.699 -35.679 -51.576 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 30.680 -32.786 -49.872 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 30.868 -32.243 -50.649 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 32.228 -31.705 -47.552 0.00 0.00 0.014 C ATOM 32 C UNL d 1 31.206 -31.974 -46.441 0.00 0.00 0.015 C ATOM 33 C UNL d 1 33.456 -30.920 -47.078 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 36.370 -36.969 -44.982 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 36.682 -36.969 -44.061 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 37.192 -39.245 -43.889 0.00 0.00 0.273 C ATOM 37 O UNL d 1 36.976 -39.203 -42.684 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 42.241 -38.295 -46.677 0.00 0.00 0.014 C ATOM 39 C UNL d 1 43.434 -37.911 -45.793 0.00 0.00 0.015 C ATOM 40 C UNL d 1 42.519 -39.490 -47.595 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 39.569 -40.611 -43.270 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 39.134 -40.218 -42.488 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 41.823 -40.223 -44.430 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 41.607 -40.607 -43.570 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -4.6 3.767 8.366 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 39.000 -38.794 -47.477 0.00 0.00 0.017 A ATOM 2 C UNL d 1 38.385 -41.646 -47.764 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 38.408 -41.055 -46.471 0.00 0.00 0.025 A ATOM 4 C UNL d 1 38.098 -43.055 -47.938 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 38.899 -39.394 -48.746 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 38.805 -39.671 -46.375 0.00 0.00 0.089 A ATOM 7 C UNL d 1 38.649 -40.781 -48.852 0.00 0.00 0.020 A ATOM 8 C UNL d 1 38.057 -41.873 -45.354 0.00 0.00 0.051 A ATOM 9 C UNL d 1 37.819 -43.816 -46.791 0.00 0.00 0.107 A ATOM 10 C UNL d 1 37.781 -43.234 -45.526 0.00 0.00 0.113 A ATOM 11 C UNL d 1 39.107 -38.702 -50.075 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 39.298 -37.329 -47.292 0.00 0.00 0.017 A ATOM 13 C UNL d 1 40.546 -36.759 -47.600 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 40.754 -35.373 -47.427 0.00 0.00 0.020 A ATOM 15 C UNL d 1 41.734 -37.489 -48.180 0.00 0.00 0.049 C ATOM 16 C UNL d 1 39.819 -34.475 -46.870 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 38.568 -35.034 -46.482 0.00 0.00 0.025 A ATOM 18 C UNL d 1 40.099 -33.067 -46.693 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 38.326 -36.421 -46.792 0.00 0.00 0.089 A ATOM 20 C UNL d 1 37.629 -34.171 -45.833 0.00 0.00 0.051 A ATOM 21 C UNL d 1 37.900 -32.816 -45.669 0.00 0.00 0.113 A ATOM 22 C UNL d 1 39.103 -32.269 -46.109 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 37.022 -36.854 -46.634 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 36.964 -37.812 -46.784 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 36.396 -34.708 -45.199 0.00 0.00 0.273 C ATOM 26 O UNL d 1 35.259 -34.436 -45.565 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 37.028 -31.976 -45.024 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 36.174 -32.450 -45.010 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 39.207 -30.920 -45.872 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 38.406 -30.585 -45.447 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 41.455 -32.468 -47.096 0.00 0.00 0.014 C ATOM 32 C UNL d 1 41.450 -31.800 -48.477 0.00 0.00 0.015 C ATOM 33 C UNL d 1 42.048 -31.588 -45.991 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 39.056 -39.206 -45.096 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 38.764 -39.857 -44.435 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 37.838 -41.299 -44.006 0.00 0.00 0.273 C ATOM 37 O UNL d 1 36.901 -40.567 -43.709 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 38.058 -43.695 -49.333 0.00 0.00 0.014 C ATOM 39 C UNL d 1 39.149 -44.747 -49.560 0.00 0.00 0.015 C ATOM 40 C UNL d 1 36.653 -44.180 -49.704 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 37.404 -44.034 -44.478 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 36.808 -43.481 -43.936 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 37.515 -45.157 -46.781 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 36.970 -45.391 -47.543 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -4.6 3.837 6.276 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 39.614 -37.392 -47.438 0.00 0.00 0.017 A ATOM 2 C UNL d 1 40.256 -34.550 -47.109 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 38.944 -35.017 -46.818 0.00 0.00 0.025 A ATOM 4 C UNL d 1 40.601 -33.151 -46.969 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 40.919 -36.911 -47.648 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 38.654 -36.405 -47.083 0.00 0.00 0.089 A ATOM 7 C UNL d 1 41.188 -35.528 -47.529 0.00 0.00 0.020 A ATOM 8 C UNL d 1 37.999 -34.078 -46.303 0.00 0.00 0.051 A ATOM 9 C UNL d 1 39.606 -32.270 -46.514 0.00 0.00 0.107 A ATOM 10 C UNL d 1 38.336 -32.726 -46.169 0.00 0.00 0.113 A ATOM 11 C UNL d 1 42.112 -37.736 -48.077 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 39.251 -38.847 -47.581 0.00 0.00 0.017 A ATOM 13 C UNL d 1 39.173 -39.495 -48.828 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 38.851 -40.868 -48.893 0.00 0.00 0.020 A ATOM 15 C UNL d 1 39.465 -38.869 -50.170 0.00 0.00 0.049 C ATOM 16 C UNL d 1 38.500 -41.673 -47.788 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 38.502 -41.030 -46.518 0.00 0.00 0.025 A ATOM 18 C UNL d 1 38.155 -43.072 -47.921 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 38.965 -39.665 -46.456 0.00 0.00 0.089 A ATOM 20 C UNL d 1 38.067 -41.792 -45.388 0.00 0.00 0.051 A ATOM 21 C UNL d 1 37.740 -43.138 -45.519 0.00 0.00 0.113 A ATOM 22 C UNL d 1 37.802 -43.773 -46.757 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 39.192 -39.165 -45.187 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 38.557 -38.458 -44.985 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 37.826 -41.149 -44.069 0.00 0.00 0.273 C ATOM 26 O UNL d 1 36.854 -40.449 -43.813 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 37.293 -43.881 -44.456 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 36.637 -43.316 -44.001 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 37.450 -45.099 -46.707 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 36.500 -45.207 -46.856 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 38.136 -43.761 -49.293 0.00 0.00 0.014 C ATOM 32 C UNL d 1 39.180 -44.876 -49.439 0.00 0.00 0.015 C ATOM 33 C UNL d 1 36.724 -44.185 -49.708 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 37.317 -36.759 -47.026 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 37.222 -37.726 -47.049 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 36.687 -34.509 -45.765 0.00 0.00 0.273 C ATOM 37 O UNL d 1 36.315 -34.320 -44.613 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 42.019 -32.645 -47.268 0.00 0.00 0.014 C ATOM 39 C UNL d 1 42.195 -32.111 -48.695 0.00 0.00 0.015 C ATOM 40 C UNL d 1 42.529 -31.685 -46.188 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 37.462 -31.811 -45.642 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 36.858 -31.583 -46.376 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 39.770 -30.920 -46.315 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 40.336 -30.752 -45.550 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -4.6 1.717 9.228 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 37.028 -36.326 -46.697 0.00 0.00 0.017 A ATOM 2 C UNL d 1 39.271 -38.005 -45.834 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 39.515 -36.861 -46.644 0.00 0.00 0.025 A ATOM 4 C UNL d 1 40.356 -38.861 -45.403 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 36.830 -37.422 -45.837 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 38.371 -36.121 -47.117 0.00 0.00 0.089 A ATOM 7 C UNL d 1 37.923 -38.242 -45.477 0.00 0.00 0.020 A ATOM 8 C UNL d 1 40.871 -36.534 -46.951 0.00 0.00 0.051 A ATOM 9 C UNL d 1 41.661 -38.515 -45.790 0.00 0.00 0.107 A ATOM 10 C UNL d 1 41.917 -37.365 -46.533 0.00 0.00 0.113 A ATOM 11 C UNL d 1 35.501 -37.887 -45.282 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 35.902 -35.432 -47.146 0.00 0.00 0.017 A ATOM 13 C UNL d 1 35.423 -34.361 -46.371 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 34.380 -33.544 -46.860 0.00 0.00 0.020 A ATOM 15 C UNL d 1 35.964 -33.926 -45.030 0.00 0.00 0.049 C ATOM 16 C UNL d 1 33.679 -33.757 -48.067 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 34.094 -34.876 -48.843 0.00 0.00 0.025 A ATOM 18 C UNL d 1 32.600 -32.899 -48.504 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 35.248 -35.615 -48.394 0.00 0.00 0.089 A ATOM 20 C UNL d 1 33.349 -35.174 -50.028 0.00 0.00 0.051 A ATOM 21 C UNL d 1 32.315 -34.343 -50.448 0.00 0.00 0.113 A ATOM 22 C UNL d 1 31.959 -33.215 -49.712 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 35.768 -36.524 -49.297 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 36.006 -36.077 -50.126 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 33.565 -36.439 -50.779 0.00 0.00 0.273 C ATOM 26 O UNL d 1 32.662 -37.145 -51.211 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 31.568 -34.624 -51.564 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 31.319 -33.755 -51.935 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 30.922 -32.507 -50.268 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 30.640 -31.794 -49.679 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 32.142 -31.701 -47.658 0.00 0.00 0.014 C ATOM 32 C UNL d 1 31.067 -32.052 -46.621 0.00 0.00 0.015 C ATOM 33 C UNL d 1 33.323 -30.920 -47.075 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 38.630 -35.176 -48.095 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 38.020 -34.425 -48.011 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 41.236 -35.251 -47.594 0.00 0.00 0.273 C ATOM 37 O UNL d 1 41.538 -34.232 -46.986 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 40.101 -40.089 -44.517 0.00 0.00 0.014 C ATOM 39 C UNL d 1 39.577 -39.742 -43.118 0.00 0.00 0.015 C ATOM 40 C UNL d 1 39.267 -41.154 -45.236 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 43.230 -37.056 -46.780 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 43.207 -36.189 -47.231 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 42.800 -39.210 -45.456 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 43.182 -38.871 -44.636 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -4.6 3.777 6.442 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 40.132 -37.453 -47.613 0.00 0.00 0.017 A ATOM 2 C UNL d 1 41.019 -34.661 -47.729 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 39.630 -34.959 -47.652 0.00 0.00 0.025 A ATOM 4 C UNL d 1 41.488 -33.293 -47.800 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 41.500 -37.123 -47.617 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 39.241 -36.347 -47.689 0.00 0.00 0.089 A ATOM 7 C UNL d 1 41.897 -35.770 -47.723 0.00 0.00 0.020 A ATOM 8 C UNL d 1 38.715 -33.866 -47.564 0.00 0.00 0.051 A ATOM 9 C UNL d 1 40.530 -32.267 -47.769 0.00 0.00 0.107 A ATOM 10 C UNL d 1 39.172 -32.545 -47.634 0.00 0.00 0.113 A ATOM 11 C UNL d 1 42.651 -38.104 -47.591 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 39.640 -38.875 -47.537 0.00 0.00 0.017 A ATOM 13 C UNL d 1 39.541 -39.709 -48.665 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 39.095 -41.041 -48.523 0.00 0.00 0.020 A ATOM 15 C UNL d 1 39.933 -39.341 -50.076 0.00 0.00 0.049 C ATOM 16 C UNL d 1 38.635 -41.620 -47.321 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 38.657 -40.780 -46.172 0.00 0.00 0.025 A ATOM 18 C UNL d 1 38.165 -42.986 -47.243 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 39.243 -39.469 -46.309 0.00 0.00 0.089 A ATOM 20 C UNL d 1 38.117 -41.305 -44.956 0.00 0.00 0.051 A ATOM 21 C UNL d 1 37.670 -42.620 -44.883 0.00 0.00 0.113 A ATOM 22 C UNL d 1 37.712 -43.453 -45.999 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 39.475 -38.788 -45.128 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 39.019 -37.930 -45.138 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 37.895 -40.435 -43.770 0.00 0.00 0.273 C ATOM 26 O UNL d 1 38.652 -40.377 -42.809 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 37.122 -43.137 -43.737 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 37.860 -43.195 -43.099 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 37.236 -44.717 -45.753 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 37.897 -45.248 -45.288 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 38.126 -43.888 -48.486 0.00 0.00 0.014 C ATOM 32 C UNL d 1 39.156 -45.023 -48.459 0.00 0.00 0.015 C ATOM 33 C UNL d 1 36.705 -44.357 -48.814 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 37.889 -36.587 -47.864 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 37.663 -37.484 -47.567 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 37.280 -34.074 -47.259 0.00 0.00 0.273 C ATOM 37 O UNL d 1 36.371 -33.916 -48.064 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 42.987 -32.966 -47.870 0.00 0.00 0.014 C ATOM 39 C UNL d 1 43.445 -32.459 -49.242 0.00 0.00 0.015 C ATOM 40 C UNL d 1 43.436 -32.075 -46.707 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 38.321 -31.477 -47.513 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 37.467 -31.862 -47.237 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 40.806 -30.920 -47.815 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 41.429 -30.673 -47.119 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -4.6 3.767 8.537 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 39.595 -38.875 -47.482 0.00 0.00 0.017 A ATOM 2 C UNL d 1 38.610 -41.628 -47.265 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 38.622 -40.789 -46.116 0.00 0.00 0.025 A ATOM 4 C UNL d 1 38.141 -42.996 -47.188 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 39.502 -39.707 -48.612 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 39.200 -39.475 -46.254 0.00 0.00 0.089 A ATOM 7 C UNL d 1 39.069 -41.045 -48.469 0.00 0.00 0.020 A ATOM 8 C UNL d 1 38.080 -41.310 -44.901 0.00 0.00 0.051 A ATOM 9 C UNL d 1 37.677 -43.463 -45.947 0.00 0.00 0.107 A ATOM 10 C UNL d 1 37.629 -42.633 -44.830 0.00 0.00 0.113 A ATOM 11 C UNL d 1 39.900 -39.336 -50.024 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 40.080 -37.451 -47.558 0.00 0.00 0.017 A ATOM 13 C UNL d 1 41.445 -37.112 -47.608 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 41.834 -35.758 -47.703 0.00 0.00 0.020 A ATOM 15 C UNL d 1 42.599 -38.085 -47.630 0.00 0.00 0.049 C ATOM 16 C UNL d 1 40.955 -34.655 -47.666 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 39.569 -34.962 -47.546 0.00 0.00 0.025 A ATOM 18 C UNL d 1 41.416 -33.286 -47.742 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 39.182 -36.351 -47.587 0.00 0.00 0.089 A ATOM 20 C UNL d 1 38.657 -33.868 -47.416 0.00 0.00 0.051 A ATOM 21 C UNL d 1 39.104 -32.553 -47.495 0.00 0.00 0.113 A ATOM 22 C UNL d 1 40.455 -32.266 -47.676 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 37.828 -36.593 -47.724 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 37.548 -37.296 -47.114 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 37.229 -34.091 -47.067 0.00 0.00 0.273 C ATOM 26 O UNL d 1 36.290 -33.831 -47.811 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 38.252 -31.488 -47.345 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 37.453 -31.720 -47.859 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 40.722 -30.920 -47.734 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 41.479 -30.746 -48.311 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 42.912 -32.955 -47.855 0.00 0.00 0.014 C ATOM 32 C UNL d 1 43.326 -32.425 -49.233 0.00 0.00 0.015 C ATOM 33 C UNL d 1 43.400 -32.085 -46.692 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 39.421 -38.790 -45.072 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 39.514 -37.838 -45.244 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 37.847 -40.446 -43.720 0.00 0.00 0.273 C ATOM 37 O UNL d 1 36.783 -39.897 -43.462 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 38.112 -43.901 -48.428 0.00 0.00 0.014 C ATOM 39 C UNL d 1 39.157 -45.022 -48.397 0.00 0.00 0.015 C ATOM 40 C UNL d 1 36.697 -44.391 -48.751 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 37.070 -43.146 -43.689 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 37.825 -43.341 -43.100 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 37.188 -44.726 -45.706 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 36.237 -44.763 -45.869 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -4.4 2.685 9.387 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 38.930 -38.046 -48.572 0.00 0.00 0.017 A ATOM 2 C UNL d 1 40.595 -40.436 -48.242 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 40.678 -39.380 -47.292 0.00 0.00 0.025 A ATOM 4 C UNL d 1 41.414 -41.623 -48.114 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 38.820 -39.138 -49.453 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 39.906 -38.188 -47.548 0.00 0.00 0.089 A ATOM 7 C UNL d 1 39.671 -40.256 -49.297 0.00 0.00 0.020 A ATOM 8 C UNL d 1 41.532 -39.561 -46.162 0.00 0.00 0.051 A ATOM 9 C UNL d 1 42.277 -41.711 -47.009 0.00 0.00 0.107 A ATOM 10 C UNL d 1 42.322 -40.710 -46.042 0.00 0.00 0.113 A ATOM 11 C UNL d 1 37.899 -39.226 -50.649 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 38.079 -36.810 -48.701 0.00 0.00 0.017 A ATOM 13 C UNL d 1 38.288 -35.840 -49.699 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 37.439 -34.715 -49.782 0.00 0.00 0.020 A ATOM 15 C UNL d 1 39.336 -35.898 -50.784 0.00 0.00 0.049 C ATOM 16 C UNL d 1 36.408 -34.406 -48.869 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 36.215 -35.333 -47.805 0.00 0.00 0.025 A ATOM 18 C UNL d 1 35.587 -33.222 -48.991 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 37.000 -36.543 -47.816 0.00 0.00 0.089 A ATOM 20 C UNL d 1 35.238 -35.008 -46.812 0.00 0.00 0.051 A ATOM 21 C UNL d 1 34.446 -33.871 -46.935 0.00 0.00 0.113 A ATOM 22 C UNL d 1 34.602 -33.004 -48.014 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 36.608 -37.522 -46.922 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 37.305 -38.193 -46.830 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 35.120 -35.797 -45.557 0.00 0.00 0.273 C ATOM 26 O UNL d 1 35.005 -35.302 -44.442 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 33.523 -33.524 -45.981 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 32.814 -34.193 -46.051 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 33.741 -31.935 -47.983 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 34.025 -31.286 -47.325 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 35.806 -32.214 -50.129 0.00 0.00 0.014 C ATOM 32 C UNL d 1 34.563 -31.979 -50.995 0.00 0.00 0.015 C ATOM 33 C UNL d 1 36.463 -30.921 -49.636 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 40.201 -37.099 -46.747 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 40.375 -36.314 -47.292 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 41.516 -38.623 -45.015 0.00 0.00 0.273 C ATOM 37 O UNL d 1 40.783 -38.733 -44.040 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 41.319 -42.772 -49.128 0.00 0.00 0.014 C ATOM 39 C UNL d 1 42.643 -43.082 -49.835 0.00 0.00 0.015 C ATOM 40 C UNL d 1 40.637 -44.009 -48.536 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 43.121 -40.928 -44.949 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 43.087 -40.096 -44.438 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 43.108 -42.771 -46.733 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 43.709 -42.557 -46.007 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -4.3 3.498 5.336 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 39.002 -37.368 -48.254 0.00 0.00 0.017 A ATOM 2 C UNL d 1 39.257 -34.479 -48.684 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 37.966 -35.075 -48.632 0.00 0.00 0.025 A ATOM 4 C UNL d 1 39.416 -33.057 -48.908 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 40.259 -36.737 -48.239 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 37.896 -36.511 -48.510 0.00 0.00 0.089 A ATOM 7 C UNL d 1 40.355 -35.351 -48.498 0.00 0.00 0.020 A ATOM 8 C UNL d 1 36.828 -34.217 -48.724 0.00 0.00 0.051 A ATOM 9 C UNL d 1 38.255 -32.280 -49.050 0.00 0.00 0.107 A ATOM 10 C UNL d 1 36.986 -32.843 -48.941 0.00 0.00 0.113 A ATOM 11 C UNL d 1 41.594 -37.420 -48.037 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 38.832 -38.846 -48.019 0.00 0.00 0.017 A ATOM 13 C UNL d 1 38.951 -39.800 -49.046 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 38.804 -41.174 -48.757 0.00 0.00 0.020 A ATOM 15 C UNL d 1 39.292 -39.511 -50.488 0.00 0.00 0.049 C ATOM 16 C UNL d 1 38.449 -41.706 -47.499 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 38.253 -40.760 -46.451 0.00 0.00 0.025 A ATOM 18 C UNL d 1 38.288 -43.125 -47.268 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 38.540 -39.375 -46.734 0.00 0.00 0.089 A ATOM 20 C UNL d 1 37.807 -41.256 -45.186 0.00 0.00 0.051 A ATOM 21 C UNL d 1 37.658 -42.622 -44.967 0.00 0.00 0.113 A ATOM 22 C UNL d 1 37.913 -43.541 -45.981 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 38.584 -38.535 -45.636 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 37.881 -38.767 -45.007 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 37.366 -40.333 -44.107 0.00 0.00 0.273 C ATOM 26 O UNL d 1 37.989 -40.139 -43.070 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 37.204 -43.118 -43.771 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 36.669 -43.903 -44.002 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 37.719 -44.845 -45.596 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 37.623 -45.420 -46.368 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 38.483 -44.143 -48.402 0.00 0.00 0.014 C ATOM 32 C UNL d 1 39.675 -45.084 -48.188 0.00 0.00 0.015 C ATOM 33 C UNL d 1 37.182 -44.871 -48.754 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 36.647 -37.070 -48.712 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 36.676 -38.029 -48.557 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 35.456 -34.711 -48.459 0.00 0.00 0.273 C ATOM 37 O UNL d 1 34.556 -34.735 -49.289 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 40.806 -32.407 -48.952 0.00 0.00 0.014 C ATOM 39 C UNL d 1 41.145 -31.767 -50.303 0.00 0.00 0.015 C ATOM 40 C UNL d 1 41.045 -31.479 -47.757 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 35.913 -31.991 -48.995 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 35.551 -32.094 -49.896 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 38.229 -30.920 -49.254 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 37.968 -30.713 -50.161 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL