MODEL 1 REMARK VINA RESULT: -6.1 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_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 13.737 45.238 22.152 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 13.049 49.389 25.217 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 12.315 43.082 26.603 0.00 0.00 0.164 C ATOM 4 C UNL d 1 11.999 44.098 28.919 0.00 0.00 0.127 C ATOM 5 C UNL d 1 11.448 43.135 27.862 0.00 0.00 0.083 C ATOM 6 C UNL d 1 11.873 45.514 28.351 0.00 0.00 0.088 C ATOM 7 C UNL d 1 12.782 44.480 26.179 0.00 0.00 0.014 A ATOM 8 C UNL d 1 12.487 45.624 26.960 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 13.369 44.669 24.906 0.00 0.00 0.090 A ATOM 10 C UNL d 1 12.708 46.901 26.416 0.00 0.00 0.088 A ATOM 11 C UNL d 1 13.549 45.954 24.348 0.00 0.00 0.066 A ATOM 12 C UNL d 1 13.229 47.069 25.119 0.00 0.00 0.066 A ATOM 13 C UNL d 1 13.939 46.160 22.929 0.00 0.00 0.200 C ATOM 14 C UNL d 1 13.410 48.415 24.565 0.00 0.00 0.197 C ATOM 15 C UNL d 1 14.380 47.491 22.423 0.00 0.00 0.062 A ATOM 16 C UNL d 1 14.055 48.592 23.243 0.00 0.00 0.032 A ATOM 17 C UNL d 1 15.003 47.753 21.181 0.00 0.00 0.083 A ATOM 18 C UNL d 1 14.305 49.916 22.840 0.00 0.00 0.017 A ATOM 19 C UNL d 1 15.242 49.095 20.808 0.00 0.00 0.038 A ATOM 20 C UNL d 1 14.893 50.170 21.615 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 13.422 42.148 26.686 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 13.369 41.048 25.745 0.00 0.00 0.263 C ATOM 23 O UNL d 1 12.313 41.190 24.781 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 10.990 40.896 25.245 0.00 0.00 0.151 C ATOM 25 C UNL d 1 10.908 39.476 25.841 0.00 0.00 0.179 C ATOM 26 C UNL d 1 10.032 41.062 24.064 0.00 0.00 0.042 C ATOM 27 C UNL d 1 11.956 39.369 26.966 0.00 0.00 0.253 C ATOM 28 C UNL d 1 13.341 39.655 26.386 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 11.170 38.466 24.851 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 10.340 38.303 24.365 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 11.967 38.044 27.598 0.00 0.00 0.085 N ATOM 32 H UNL d 1 12.368 37.366 26.947 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 12.632 38.069 28.377 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 11.141 43.929 30.188 0.00 0.00 0.184 C ATOM 35 O UNL d 1 10.168 43.164 30.223 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 11.488 44.751 31.422 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 12.782 44.390 31.902 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 13.242 45.229 32.107 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 13.366 43.838 29.236 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 13.437 43.300 30.047 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 13.778 43.559 24.211 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 13.331 42.776 24.583 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 12.341 47.974 27.193 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 13.036 48.669 27.121 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 15.474 46.958 20.178 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 16.453 45.956 20.349 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -5.2 2.235 4.851 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 14.868 47.000 24.163 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 11.420 44.820 20.929 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 13.864 42.524 26.496 0.00 0.00 0.164 C ATOM 4 C UNL d 1 12.104 40.747 26.002 0.00 0.00 0.127 C ATOM 5 C UNL d 1 13.563 41.029 26.378 0.00 0.00 0.083 C ATOM 6 C UNL d 1 11.899 41.255 24.573 0.00 0.00 0.088 C ATOM 7 C UNL d 1 13.211 43.322 25.361 0.00 0.00 0.014 A ATOM 8 C UNL d 1 12.366 42.697 24.411 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 13.582 44.670 25.146 0.00 0.00 0.090 A ATOM 10 C UNL d 1 11.996 43.403 23.253 0.00 0.00 0.088 A ATOM 11 C UNL d 1 13.243 45.359 23.960 0.00 0.00 0.066 A ATOM 12 C UNL d 1 12.434 44.722 23.024 0.00 0.00 0.066 A ATOM 13 C UNL d 1 13.822 46.684 23.614 0.00 0.00 0.200 C ATOM 14 C UNL d 1 12.063 45.417 21.785 0.00 0.00 0.197 C ATOM 15 C UNL d 1 13.268 47.516 22.510 0.00 0.00 0.062 A ATOM 16 C UNL d 1 12.437 46.838 21.594 0.00 0.00 0.032 A ATOM 17 C UNL d 1 13.565 48.874 22.251 0.00 0.00 0.083 A ATOM 18 C UNL d 1 11.937 47.466 20.438 0.00 0.00 0.017 A ATOM 19 C UNL d 1 13.044 49.475 21.083 0.00 0.00 0.038 A ATOM 20 C UNL d 1 12.247 48.787 20.178 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 13.558 43.089 27.796 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 12.146 43.270 28.069 0.00 0.00 0.263 C ATOM 23 O UNL d 1 11.645 44.529 27.595 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 11.975 45.679 28.383 0.00 0.00 0.151 C ATOM 25 C UNL d 1 11.523 45.503 29.847 0.00 0.00 0.179 C ATOM 26 C UNL d 1 11.311 46.896 27.737 0.00 0.00 0.042 C ATOM 27 C UNL d 1 12.170 44.216 30.396 0.00 0.00 0.253 C ATOM 28 C UNL d 1 11.740 43.033 29.529 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 10.093 45.397 29.955 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 9.882 44.487 30.237 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 11.795 43.949 31.789 0.00 0.00 0.085 N ATOM 32 H UNL d 1 11.438 44.808 32.210 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 10.990 43.315 31.786 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 11.892 39.223 26.087 0.00 0.00 0.184 C ATOM 35 O UNL d 1 12.026 38.488 25.099 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 11.477 38.614 27.419 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 12.274 37.465 27.700 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 12.366 37.426 28.673 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 11.179 41.401 26.872 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 11.614 41.662 27.705 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 14.286 45.312 26.132 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 13.653 45.701 26.764 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 11.232 42.724 22.335 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 11.125 43.288 21.533 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 14.285 49.824 22.916 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 15.598 50.212 22.573 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -4.0 2.012 2.424 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 10.576 45.406 22.900 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 13.000 49.220 25.485 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 10.720 43.551 27.698 0.00 0.00 0.164 C ATOM 4 C UNL d 1 11.928 44.400 29.776 0.00 0.00 0.127 C ATOM 5 C UNL d 1 10.633 43.812 29.203 0.00 0.00 0.083 C ATOM 6 C UNL d 1 12.086 45.804 29.189 0.00 0.00 0.088 C ATOM 7 C UNL d 1 11.415 44.704 26.963 0.00 0.00 0.014 A ATOM 8 C UNL d 1 11.969 45.801 27.669 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 11.360 44.772 25.552 0.00 0.00 0.090 A ATOM 10 C UNL d 1 12.365 46.945 26.956 0.00 0.00 0.088 A ATOM 11 C UNL d 1 11.720 45.941 24.844 0.00 0.00 0.066 A ATOM 12 C UNL d 1 12.238 47.020 25.555 0.00 0.00 0.066 A ATOM 13 C UNL d 1 11.444 46.112 23.394 0.00 0.00 0.200 C ATOM 14 C UNL d 1 12.623 48.245 24.845 0.00 0.00 0.197 C ATOM 15 C UNL d 1 12.055 47.220 22.606 0.00 0.00 0.062 A ATOM 16 C UNL d 1 12.587 48.284 23.364 0.00 0.00 0.032 A ATOM 17 C UNL d 1 12.070 47.340 21.197 0.00 0.00 0.083 A ATOM 18 C UNL d 1 13.090 49.449 22.756 0.00 0.00 0.017 A ATOM 19 C UNL d 1 12.586 48.523 20.620 0.00 0.00 0.038 A ATOM 20 C UNL d 1 13.082 49.572 21.380 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 11.300 42.266 27.353 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 10.345 41.239 26.992 0.00 0.00 0.263 C ATOM 23 O UNL d 1 10.582 39.995 27.670 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 11.667 39.202 27.175 0.00 0.00 0.151 C ATOM 25 C UNL d 1 11.503 38.905 25.671 0.00 0.00 0.179 C ATOM 26 C UNL d 1 11.717 37.912 27.996 0.00 0.00 0.042 C ATOM 27 C UNL d 1 11.380 40.250 24.929 0.00 0.00 0.253 C ATOM 28 C UNL d 1 10.180 41.018 25.483 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 10.333 38.110 25.408 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 10.631 37.219 25.145 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 11.209 40.079 23.481 0.00 0.00 0.085 N ATOM 32 H UNL d 1 10.324 40.501 23.196 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 11.922 40.643 23.007 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 11.771 44.452 31.308 0.00 0.00 0.184 C ATOM 35 O UNL d 1 10.939 43.754 31.905 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 12.647 45.411 32.103 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 13.819 44.739 32.559 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 14.030 44.065 31.882 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 13.076 43.619 29.446 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 13.120 42.817 30.000 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 10.950 43.657 24.866 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 10.496 43.941 24.051 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 12.832 48.003 27.698 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 12.105 48.326 28.280 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 11.683 46.520 20.179 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 11.849 45.118 20.178 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 4 REMARK VINA RESULT: -3.7 2.811 4.047 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 10.824 47.073 22.392 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 15.114 46.939 25.338 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 10.334 42.566 24.827 0.00 0.00 0.164 C ATOM 4 C UNL d 1 11.971 41.283 26.301 0.00 0.00 0.127 C ATOM 5 C UNL d 1 10.522 41.743 26.102 0.00 0.00 0.083 C ATOM 6 C UNL d 1 12.810 42.534 26.568 0.00 0.00 0.088 C ATOM 7 C UNL d 1 11.477 43.568 24.627 0.00 0.00 0.014 A ATOM 8 C UNL d 1 12.588 43.605 25.506 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 11.355 44.590 23.657 0.00 0.00 0.090 A ATOM 10 C UNL d 1 13.478 44.691 25.441 0.00 0.00 0.088 A ATOM 11 C UNL d 1 12.228 45.700 23.624 0.00 0.00 0.066 A ATOM 12 C UNL d 1 13.299 45.735 24.513 0.00 0.00 0.066 A ATOM 13 C UNL d 1 11.972 46.892 22.773 0.00 0.00 0.200 C ATOM 14 C UNL d 1 14.223 46.875 24.498 0.00 0.00 0.197 C ATOM 15 C UNL d 1 13.016 47.930 22.545 0.00 0.00 0.062 A ATOM 16 C UNL d 1 14.095 47.918 23.454 0.00 0.00 0.032 A ATOM 17 C UNL d 1 12.980 48.959 21.576 0.00 0.00 0.083 A ATOM 18 C UNL d 1 15.094 48.909 23.433 0.00 0.00 0.017 A ATOM 19 C UNL d 1 14.001 49.936 21.581 0.00 0.00 0.038 A ATOM 20 C UNL d 1 15.043 49.925 22.499 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 10.104 41.768 23.637 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 11.242 40.987 23.193 0.00 0.00 0.263 C ATOM 23 O UNL d 1 12.161 41.747 22.393 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 11.766 41.995 21.039 0.00 0.00 0.151 C ATOM 25 C UNL d 1 11.457 40.680 20.296 0.00 0.00 0.179 C ATOM 26 C UNL d 1 12.894 42.771 20.357 0.00 0.00 0.042 C ATOM 27 C UNL d 1 10.372 39.926 21.089 0.00 0.00 0.253 C ATOM 28 C UNL d 1 10.882 39.664 22.506 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 12.623 39.847 20.179 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 12.505 39.277 19.395 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 10.009 38.647 20.468 0.00 0.00 0.085 N ATOM 32 H UNL d 1 9.773 37.975 21.200 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 9.132 38.779 19.955 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 11.990 40.331 27.512 0.00 0.00 0.184 C ATOM 35 O UNL d 1 12.439 40.680 28.612 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 11.467 38.911 27.337 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 12.522 38.052 26.909 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 12.142 37.151 26.869 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 12.490 40.603 25.158 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 12.184 39.677 25.138 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 10.358 44.477 22.722 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 10.553 43.714 22.147 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 14.497 44.708 26.362 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 14.530 45.600 26.782 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 12.133 49.255 20.549 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 10.952 50.015 20.685 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 5 REMARK VINA RESULT: -3.4 2.662 7.353 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 12.276 42.743 26.116 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 12.401 47.559 28.089 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 13.056 45.620 21.921 0.00 0.00 0.164 C ATOM 4 C UNL d 1 12.996 48.148 21.601 0.00 0.00 0.127 C ATOM 5 C UNL d 1 13.721 46.837 21.277 0.00 0.00 0.083 C ATOM 6 C UNL d 1 13.175 48.406 23.098 0.00 0.00 0.088 C ATOM 7 C UNL d 1 12.628 45.907 23.365 0.00 0.00 0.014 A ATOM 8 C UNL d 1 12.776 47.196 23.935 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 12.235 44.841 24.207 0.00 0.00 0.090 A ATOM 10 C UNL d 1 12.612 47.355 25.322 0.00 0.00 0.088 A ATOM 11 C UNL d 1 12.114 44.999 25.606 0.00 0.00 0.066 A ATOM 12 C UNL d 1 12.289 46.266 26.154 0.00 0.00 0.066 A ATOM 13 C UNL d 1 11.938 43.845 26.526 0.00 0.00 0.200 C ATOM 14 C UNL d 1 12.164 46.458 27.604 0.00 0.00 0.197 C ATOM 15 C UNL d 1 11.550 44.032 27.952 0.00 0.00 0.062 A ATOM 16 C UNL d 1 11.723 45.335 28.464 0.00 0.00 0.032 A ATOM 17 C UNL d 1 11.117 43.024 28.845 0.00 0.00 0.083 A ATOM 18 C UNL d 1 11.508 45.634 29.822 0.00 0.00 0.017 A ATOM 19 C UNL d 1 10.907 43.360 30.202 0.00 0.00 0.038 A ATOM 20 C UNL d 1 11.106 44.642 30.696 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 11.969 45.058 21.140 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 12.363 44.048 20.178 0.00 0.00 0.263 C ATOM 23 O UNL d 1 11.562 42.859 20.259 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 11.850 41.975 21.349 0.00 0.00 0.151 C ATOM 25 C UNL d 1 13.334 41.556 21.352 0.00 0.00 0.179 C ATOM 26 C UNL d 1 10.927 40.762 21.225 0.00 0.00 0.042 C ATOM 27 C UNL d 1 14.192 42.834 21.398 0.00 0.00 0.253 C ATOM 28 C UNL d 1 13.858 43.703 20.186 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 13.676 40.797 20.179 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 14.147 41.392 19.567 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 15.632 42.545 21.395 0.00 0.00 0.085 N ATOM 32 H UNL d 1 16.127 43.309 21.857 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 15.795 41.736 22.002 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 13.656 49.259 20.761 0.00 0.00 0.184 C ATOM 35 O UNL d 1 12.987 50.129 20.185 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 15.171 49.266 20.615 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 15.776 49.744 21.815 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 16.680 49.371 21.834 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 11.602 48.091 21.296 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 11.302 47.166 21.221 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 11.961 43.628 23.630 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 12.374 43.602 22.747 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 12.833 48.613 25.829 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 12.451 49.276 25.207 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 10.820 41.701 28.698 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 10.041 41.171 27.646 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 6 REMARK VINA RESULT: -3.3 2.747 7.482 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 14.492 44.245 27.571 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 10.671 47.772 27.315 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 15.542 46.671 23.156 0.00 0.00 0.164 C ATOM 4 C UNL d 1 14.195 48.387 21.838 0.00 0.00 0.127 C ATOM 5 C UNL d 1 15.577 47.977 22.359 0.00 0.00 0.083 C ATOM 6 C UNL d 1 13.340 48.747 23.055 0.00 0.00 0.088 C ATOM 7 C UNL d 1 14.334 46.617 24.099 0.00 0.00 0.014 A ATOM 8 C UNL d 1 13.358 47.644 24.107 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 14.268 45.620 25.100 0.00 0.00 0.090 A ATOM 10 C UNL d 1 12.415 47.685 25.149 0.00 0.00 0.088 A ATOM 11 C UNL d 1 13.346 45.690 26.167 0.00 0.00 0.066 A ATOM 12 C UNL d 1 12.410 46.721 26.175 0.00 0.00 0.066 A ATOM 13 C UNL d 1 13.419 44.789 27.347 0.00 0.00 0.200 C ATOM 14 C UNL d 1 11.438 46.816 27.271 0.00 0.00 0.197 C ATOM 15 C UNL d 1 12.303 44.692 28.329 0.00 0.00 0.062 A ATOM 16 C UNL d 1 11.366 45.744 28.291 0.00 0.00 0.032 A ATOM 17 C UNL d 1 12.152 43.708 29.333 0.00 0.00 0.083 A ATOM 18 C UNL d 1 10.326 45.847 29.234 0.00 0.00 0.017 A ATOM 19 C UNL d 1 11.094 43.839 30.262 0.00 0.00 0.038 A ATOM 20 C UNL d 1 10.194 44.895 30.227 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 15.641 45.476 22.339 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 14.815 44.367 22.772 0.00 0.00 0.263 C ATOM 23 O UNL d 1 15.456 43.094 22.597 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 15.493 42.583 21.259 0.00 0.00 0.151 C ATOM 25 C UNL d 1 14.078 42.495 20.654 0.00 0.00 0.179 C ATOM 26 C UNL d 1 16.169 41.212 21.301 0.00 0.00 0.042 C ATOM 27 C UNL d 1 13.440 43.896 20.724 0.00 0.00 0.253 C ATOM 28 C UNL d 1 13.399 44.354 22.182 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 13.249 41.561 21.368 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 13.025 41.960 22.230 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 12.078 43.921 20.178 0.00 0.00 0.085 N ATOM 32 H UNL d 1 11.554 44.679 20.619 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 12.135 44.195 19.192 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 14.394 49.607 20.917 0.00 0.00 0.184 C ATOM 35 O UNL d 1 15.508 50.120 20.742 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 13.178 50.212 20.230 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 12.071 49.317 20.316 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 11.379 49.785 20.824 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 13.555 47.343 21.105 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 13.471 46.538 21.650 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 15.128 44.555 25.010 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 14.784 43.828 25.561 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 11.536 48.741 25.143 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 10.728 48.476 24.644 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 12.830 42.565 29.642 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 13.057 41.505 28.738 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 7 REMARK VINA RESULT: -3.2 2.433 7.319 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 9.991 41.310 24.394 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 12.790 42.530 20.178 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 11.870 45.937 25.635 0.00 0.00 0.164 C ATOM 4 C UNL d 1 13.617 47.390 24.478 0.00 0.00 0.127 C ATOM 5 C UNL d 1 12.262 47.349 25.194 0.00 0.00 0.083 C ATOM 6 C UNL d 1 13.450 46.646 23.151 0.00 0.00 0.088 C ATOM 7 C UNL d 1 12.180 44.900 24.549 0.00 0.00 0.014 A ATOM 8 C UNL d 1 12.838 45.263 23.348 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 11.657 43.591 24.658 0.00 0.00 0.090 A ATOM 10 C UNL d 1 12.876 44.348 22.282 0.00 0.00 0.088 A ATOM 11 C UNL d 1 11.660 42.690 23.569 0.00 0.00 0.066 A ATOM 12 C UNL d 1 12.288 43.073 22.387 0.00 0.00 0.066 A ATOM 13 C UNL d 1 10.908 41.408 23.591 0.00 0.00 0.200 C ATOM 14 C UNL d 1 12.309 42.155 21.241 0.00 0.00 0.197 C ATOM 15 C UNL d 1 11.126 40.354 22.561 0.00 0.00 0.062 A ATOM 16 C UNL d 1 11.783 40.777 21.387 0.00 0.00 0.032 A ATOM 17 C UNL d 1 10.665 39.019 22.615 0.00 0.00 0.083 A ATOM 18 C UNL d 1 11.954 39.923 20.283 0.00 0.00 0.017 A ATOM 19 C UNL d 1 10.855 38.186 21.489 0.00 0.00 0.038 A ATOM 20 C UNL d 1 11.482 38.625 20.331 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 12.413 45.547 26.922 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 11.527 45.752 28.050 0.00 0.00 0.263 C ATOM 23 O UNL d 1 12.235 45.966 29.282 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 12.797 44.801 29.898 0.00 0.00 0.151 C ATOM 25 C UNL d 1 11.723 43.723 30.142 0.00 0.00 0.179 C ATOM 26 C UNL d 1 13.458 45.237 31.207 0.00 0.00 0.042 C ATOM 27 C UNL d 1 11.054 43.400 28.792 0.00 0.00 0.253 C ATOM 28 C UNL d 1 10.445 44.679 28.219 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 10.721 44.168 31.073 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 9.915 43.640 30.919 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 10.002 42.383 28.914 0.00 0.00 0.085 N ATOM 32 H UNL d 1 10.263 41.563 28.365 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 9.996 42.047 29.882 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 13.971 48.871 24.246 0.00 0.00 0.184 C ATOM 35 O UNL d 1 13.202 49.786 24.572 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 15.290 49.212 23.568 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 15.049 49.726 22.259 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 15.259 50.681 22.297 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 14.655 46.770 25.238 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 14.447 45.833 25.409 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 11.143 43.198 25.867 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 11.878 43.092 26.499 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 13.468 44.779 21.120 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 14.446 44.765 21.239 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 10.036 38.278 23.573 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 10.422 38.238 24.930 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 8 REMARK VINA RESULT: -3.2 2.689 5.224 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 15.422 46.303 21.773 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 10.466 46.561 20.200 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 13.655 41.619 22.965 0.00 0.00 0.164 C ATOM 4 C UNL d 1 11.287 40.675 22.936 0.00 0.00 0.127 C ATOM 5 C UNL d 1 12.764 40.429 22.606 0.00 0.00 0.083 C ATOM 6 C UNL d 1 10.791 41.777 21.996 0.00 0.00 0.088 C ATOM 7 C UNL d 1 13.007 42.951 22.569 0.00 0.00 0.014 A ATOM 8 C UNL d 1 11.698 43.002 22.028 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 13.776 44.137 22.578 0.00 0.00 0.090 A ATOM 10 C UNL d 1 11.242 44.198 21.447 0.00 0.00 0.088 A ATOM 11 C UNL d 1 13.329 45.324 21.955 0.00 0.00 0.066 A ATOM 12 C UNL d 1 12.050 45.350 21.404 0.00 0.00 0.066 A ATOM 13 C UNL d 1 14.215 46.499 21.747 0.00 0.00 0.200 C ATOM 14 C UNL d 1 11.560 46.571 20.755 0.00 0.00 0.197 C ATOM 15 C UNL d 1 13.675 47.825 21.336 0.00 0.00 0.062 A ATOM 16 C UNL d 1 12.369 47.811 20.803 0.00 0.00 0.032 A ATOM 17 C UNL d 1 14.370 49.056 21.349 0.00 0.00 0.083 A ATOM 18 C UNL d 1 11.774 48.968 20.267 0.00 0.00 0.017 A ATOM 19 C UNL d 1 13.741 50.200 20.806 0.00 0.00 0.038 A ATOM 20 C UNL d 1 12.464 50.165 20.261 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 14.102 41.628 24.345 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 13.489 42.641 25.182 0.00 0.00 0.263 C ATOM 23 O UNL d 1 14.443 43.568 25.722 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 15.232 43.096 26.821 0.00 0.00 0.151 C ATOM 25 C UNL d 1 14.341 42.596 27.975 0.00 0.00 0.179 C ATOM 26 C UNL d 1 16.140 44.242 27.271 0.00 0.00 0.042 C ATOM 27 C UNL d 1 13.406 41.504 27.420 0.00 0.00 0.253 C ATOM 28 C UNL d 1 12.572 42.094 26.282 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 13.549 43.658 28.537 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 13.693 44.456 27.994 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 12.503 40.964 28.443 0.00 0.00 0.085 N ATOM 32 H UNL d 1 11.540 41.041 28.114 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 12.666 39.954 28.511 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 10.534 39.354 22.692 0.00 0.00 0.184 C ATOM 35 O UNL d 1 10.235 38.971 21.553 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 10.121 38.513 23.893 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 11.255 38.246 24.716 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 11.607 37.381 24.426 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 11.091 41.088 24.289 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 10.455 40.502 24.740 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 14.986 44.119 23.222 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 14.936 43.485 23.962 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 9.991 44.169 20.879 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 9.388 43.658 21.468 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 15.597 49.440 21.805 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 15.851 49.909 23.111 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL MODEL 9 REMARK VINA RESULT: -3.2 2.809 6.626 REMARK 11 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_19 REMARK 2 A between atoms: C_13 and O_1 REMARK 3 A between atoms: C_14 and O_3 REMARK 4 A between atoms: O_4 and C_22 REMARK 5 A between atoms: O_5 and C_24 REMARK 6 A between atoms: O_6 and C_26 REMARK 7 A between atoms: O_8 and C_30 REMARK 8 A between atoms: O_11 and C_35 REMARK 9 A between atoms: N_12 and C_21 REMARK 10 A between atoms: C_14 and C_25 REMARK 11 A between atoms: C_25 and C_30 ROOT ATOM 1 O UNL d 1 13.731 42.058 22.905 0.00 0.00 -0.286 OA ATOM 2 O UNL d 1 9.991 39.524 25.491 0.00 0.00 -0.286 OA ATOM 3 C UNL d 1 13.623 44.565 27.398 0.00 0.00 0.164 C ATOM 4 C UNL d 1 11.990 44.414 29.350 0.00 0.00 0.127 C ATOM 5 C UNL d 1 13.457 44.515 28.918 0.00 0.00 0.083 C ATOM 6 C UNL d 1 11.479 43.043 28.900 0.00 0.00 0.088 C ATOM 7 C UNL d 1 12.697 43.564 26.696 0.00 0.00 0.014 A ATOM 8 C UNL d 1 11.761 42.788 27.424 0.00 0.00 -0.009 A ATOM 9 C UNL d 1 12.886 43.275 25.324 0.00 0.00 0.090 A ATOM 10 C UNL d 1 11.118 41.713 26.786 0.00 0.00 0.088 A ATOM 11 C UNL d 1 12.270 42.167 24.701 0.00 0.00 0.066 A ATOM 12 C UNL d 1 11.372 41.399 25.437 0.00 0.00 0.066 A ATOM 13 C UNL d 1 12.640 41.712 23.335 0.00 0.00 0.200 C ATOM 14 C UNL d 1 10.715 40.245 24.813 0.00 0.00 0.197 C ATOM 15 C UNL d 1 11.814 40.722 22.589 0.00 0.00 0.062 A ATOM 16 C UNL d 1 10.903 39.979 23.367 0.00 0.00 0.032 A ATOM 17 C UNL d 1 11.921 40.404 21.215 0.00 0.00 0.083 A ATOM 18 C UNL d 1 10.141 38.930 22.820 0.00 0.00 0.017 A ATOM 19 C UNL d 1 11.139 39.347 20.697 0.00 0.00 0.038 A ATOM 20 C UNL d 1 10.265 38.608 21.482 0.00 0.00 0.004 A ENDROOT BRANCH 3 21 ATOM 21 O UNL d 1 13.502 45.896 26.833 0.00 0.00 -0.351 OA BRANCH 21 22 ATOM 22 C UNL d 1 12.947 45.947 25.496 0.00 0.00 0.263 C ATOM 23 O UNL d 1 13.767 46.692 24.581 0.00 0.00 -0.354 OA ATOM 24 C UNL d 1 13.703 48.119 24.694 0.00 0.00 0.151 C ATOM 25 C UNL d 1 12.254 48.626 24.563 0.00 0.00 0.179 C ATOM 26 C UNL d 1 14.604 48.714 23.610 0.00 0.00 0.042 C ATOM 27 C UNL d 1 11.401 47.921 25.635 0.00 0.00 0.253 C ATOM 28 C UNL d 1 11.487 46.409 25.425 0.00 0.00 0.098 C BRANCH 25 29 ATOM 29 O UNL d 1 11.706 48.348 23.263 0.00 0.00 -0.391 OA ATOM 30 H UNL d 1 11.816 47.394 23.091 0.00 0.00 0.210 HD ENDBRANCH 25 29 BRANCH 27 31 ATOM 31 N UNL d 1 9.992 48.329 25.591 0.00 0.00 0.085 N ATOM 32 H UNL d 1 9.654 48.262 24.630 0.00 0.00 0.313 HD ATOM 33 H UNL d 1 9.442 47.631 26.101 0.00 0.00 0.313 HD ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 34 ATOM 34 C UNL d 1 11.951 44.546 30.884 0.00 0.00 0.184 C ATOM 35 O UNL d 1 11.092 43.974 31.569 0.00 0.00 -0.292 OA BRANCH 34 36 ATOM 36 C UNL d 1 12.983 45.431 31.570 0.00 0.00 0.245 C BRANCH 36 37 ATOM 37 O UNL d 1 13.112 45.059 32.941 0.00 0.00 -0.393 OA ATOM 38 H UNL d 1 13.799 44.362 32.972 0.00 0.00 0.209 HD ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 4 34 BRANCH 4 39 ATOM 39 O UNL d 1 11.177 45.434 28.768 0.00 0.00 -0.382 OA ATOM 40 H UNL d 1 11.622 46.301 28.818 0.00 0.00 0.211 HD ENDBRANCH 4 39 BRANCH 9 41 ATOM 41 O UNL d 1 13.689 44.111 24.592 0.00 0.00 -0.359 OA ATOM 42 H UNL d 1 13.676 43.821 23.661 0.00 0.00 0.217 HD ENDBRANCH 9 41 BRANCH 10 43 ATOM 43 O UNL d 1 10.272 40.955 27.559 0.00 0.00 -0.359 OA ATOM 44 H UNL d 1 10.442 40.002 27.373 0.00 0.00 0.217 HD ENDBRANCH 10 43 BRANCH 17 45 ATOM 45 O UNL d 1 12.650 40.920 20.183 0.00 0.00 -0.355 OA ATOM 46 C UNL d 1 14.058 41.024 20.178 0.00 0.00 0.210 C ENDBRANCH 17 45 TORSDOF 11 ENDMDL