MODEL 1 REMARK VINA RESULT: -6.8 0.000 0.000 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 32.643 1.915 -42.590 0.00 0.00 0.055 A ATOM 2 C UNL d 1 31.331 2.361 -42.814 0.00 0.00 0.055 A ATOM 3 C UNL d 1 33.169 0.866 -43.358 0.00 0.00 0.018 A ATOM 4 C UNL d 1 30.539 1.698 -43.763 0.00 0.00 0.018 A ATOM 5 C UNL d 1 32.375 0.227 -44.312 0.00 0.00 0.001 A ATOM 6 C UNL d 1 31.057 0.632 -44.505 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 30.711 3.488 -42.078 0.00 0.00 0.294 C ATOM 8 O UNL d 1 30.045 3.329 -41.066 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 30.939 4.655 -42.724 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 30.896 5.841 -41.915 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 30.000 6.834 -42.602 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 30.482 8.109 -42.924 0.00 0.00 0.009 A ATOM 13 C UNL d 1 29.605 9.106 -43.346 0.00 0.00 0.001 A ATOM 14 C UNL d 1 28.243 8.831 -43.458 0.00 0.00 0.000 A ATOM 15 C UNL d 1 27.764 7.548 -43.201 0.00 0.00 0.001 A ATOM 16 C UNL d 1 28.640 6.549 -42.781 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 33.497 2.428 -41.493 0.00 0.00 0.294 C ATOM 18 O UNL d 1 33.327 3.499 -40.943 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 34.539 1.581 -41.351 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 34.354 0.423 -40.525 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 35.572 0.305 -39.614 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 35.223 0.707 -38.179 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 33.909 1.461 -38.088 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 2 REMARK VINA RESULT: -6.7 0.255 1.029 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 32.626 1.759 -42.713 0.00 0.00 0.055 A ATOM 2 C UNL d 1 31.314 2.196 -42.954 0.00 0.00 0.055 A ATOM 3 C UNL d 1 33.161 0.698 -43.459 0.00 0.00 0.018 A ATOM 4 C UNL d 1 30.531 1.513 -43.896 0.00 0.00 0.018 A ATOM 5 C UNL d 1 32.377 0.040 -44.407 0.00 0.00 0.001 A ATOM 6 C UNL d 1 31.058 0.436 -44.616 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 30.684 3.333 -42.241 0.00 0.00 0.294 C ATOM 8 O UNL d 1 30.091 3.201 -41.181 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 30.812 4.470 -42.963 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 31.103 5.661 -42.215 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 30.021 6.663 -42.508 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 28.730 6.227 -42.832 0.00 0.00 0.009 A ATOM 13 C UNL d 1 27.788 7.127 -43.326 0.00 0.00 0.001 A ATOM 14 C UNL d 1 28.127 8.469 -43.489 0.00 0.00 0.000 A ATOM 15 C UNL d 1 29.388 8.923 -43.109 0.00 0.00 0.001 A ATOM 16 C UNL d 1 30.331 8.025 -42.612 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 33.470 2.294 -41.619 0.00 0.00 0.294 C ATOM 18 O UNL d 1 33.307 3.385 -41.106 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 34.498 1.438 -41.434 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 34.316 0.365 -40.499 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 35.564 0.296 -39.625 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 35.258 0.753 -38.197 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 33.928 1.476 -38.088 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 3 REMARK VINA RESULT: -6.1 2.092 3.863 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 33.008 1.490 -42.416 0.00 0.00 0.055 A ATOM 2 C UNL d 1 32.446 2.726 -42.060 0.00 0.00 0.055 A ATOM 3 C UNL d 1 34.025 0.928 -41.631 0.00 0.00 0.018 A ATOM 4 C UNL d 1 32.964 3.416 -40.955 0.00 0.00 0.018 A ATOM 5 C UNL d 1 34.518 1.617 -40.522 0.00 0.00 0.001 A ATOM 6 C UNL d 1 33.999 2.867 -40.192 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 31.342 3.371 -42.810 0.00 0.00 0.294 C ATOM 8 O UNL d 1 30.648 2.767 -43.614 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 31.284 4.692 -42.519 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 30.075 5.145 -41.890 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 29.669 6.433 -42.550 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 30.582 7.491 -42.647 0.00 0.00 0.009 A ATOM 13 C UNL d 1 30.153 8.756 -43.042 0.00 0.00 0.001 A ATOM 14 C UNL d 1 28.812 8.968 -43.355 0.00 0.00 0.000 A ATOM 15 C UNL d 1 27.909 7.908 -43.323 0.00 0.00 0.001 A ATOM 16 C UNL d 1 28.337 6.641 -42.930 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 32.657 0.769 -43.663 0.00 0.00 0.294 C ATOM 18 O UNL d 1 31.765 -0.054 -43.744 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 33.585 1.078 -44.594 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 34.282 -0.002 -45.229 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 35.776 0.227 -45.024 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 36.512 0.271 -46.365 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 35.589 0.585 -47.528 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 4 REMARK VINA RESULT: -5.9 1.679 3.000 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 32.605 0.995 -43.079 0.00 0.00 0.055 A ATOM 2 C UNL d 1 31.718 2.077 -42.959 0.00 0.00 0.055 A ATOM 3 C UNL d 1 32.317 -0.054 -43.964 0.00 0.00 0.018 A ATOM 4 C UNL d 1 30.516 2.055 -43.683 0.00 0.00 0.018 A ATOM 5 C UNL d 1 31.127 -0.054 -44.692 0.00 0.00 0.001 A ATOM 6 C UNL d 1 30.219 0.992 -44.541 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 31.963 3.244 -42.080 0.00 0.00 0.294 C ATOM 8 O UNL d 1 32.956 3.345 -41.376 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 30.917 4.102 -42.134 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 31.181 5.444 -41.697 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 30.215 6.355 -42.403 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 30.536 7.705 -42.595 0.00 0.00 0.009 A ATOM 13 C UNL d 1 29.565 8.602 -43.035 0.00 0.00 0.001 A ATOM 14 C UNL d 1 28.272 8.154 -43.296 0.00 0.00 0.000 A ATOM 15 C UNL d 1 27.960 6.801 -43.169 0.00 0.00 0.001 A ATOM 16 C UNL d 1 28.931 5.902 -42.731 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 33.809 0.837 -42.228 0.00 0.00 0.294 C ATOM 18 O UNL d 1 33.772 0.621 -41.032 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 34.889 1.127 -42.985 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 35.593 0.036 -43.594 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 36.527 0.619 -44.649 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 36.224 0.036 -46.031 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 34.779 0.243 -46.447 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 5 REMARK VINA RESULT: -5.6 1.587 4.297 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 34.622 1.045 -40.873 0.00 0.00 0.055 A ATOM 2 C UNL d 1 34.047 2.182 -40.285 0.00 0.00 0.055 A ATOM 3 C UNL d 1 35.039 -0.027 -40.070 0.00 0.00 0.018 A ATOM 4 C UNL d 1 33.962 2.256 -38.887 0.00 0.00 0.018 A ATOM 5 C UNL d 1 34.931 0.052 -38.681 0.00 0.00 0.001 A ATOM 6 C UNL d 1 34.407 1.198 -38.088 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 33.544 3.340 -41.060 0.00 0.00 0.294 C ATOM 8 O UNL d 1 33.985 4.471 -40.919 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 32.517 2.963 -41.857 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 31.198 3.195 -41.337 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 30.557 4.268 -42.172 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 30.581 5.601 -41.741 0.00 0.00 0.009 A ATOM 13 C UNL d 1 29.799 6.560 -42.382 0.00 0.00 0.001 A ATOM 14 C UNL d 1 28.998 6.196 -43.462 0.00 0.00 0.000 A ATOM 15 C UNL d 1 29.017 4.886 -43.937 0.00 0.00 0.001 A ATOM 16 C UNL d 1 29.800 3.925 -43.300 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 34.920 0.945 -42.322 0.00 0.00 0.294 C ATOM 18 O UNL d 1 35.875 1.474 -42.857 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 33.882 0.317 -42.914 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 34.017 -0.044 -44.296 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 32.639 0.069 -44.940 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 31.642 0.733 -43.988 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 30.218 0.260 -44.211 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 6 REMARK VINA RESULT: -5.5 2.056 3.386 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 34.448 0.510 -43.211 0.00 0.00 0.055 A ATOM 2 C UNL d 1 33.551 0.639 -44.283 0.00 0.00 0.055 A ATOM 3 C UNL d 1 35.820 0.359 -43.459 0.00 0.00 0.018 A ATOM 4 C UNL d 1 34.039 0.544 -45.595 0.00 0.00 0.018 A ATOM 5 C UNL d 1 36.295 0.285 -44.769 0.00 0.00 0.001 A ATOM 6 C UNL d 1 35.404 0.363 -45.837 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 32.092 0.842 -44.112 0.00 0.00 0.294 C ATOM 8 O UNL d 1 31.278 -0.054 -44.273 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 31.827 2.139 -43.831 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 30.463 2.554 -44.004 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 30.266 3.821 -43.219 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 29.200 4.677 -43.524 0.00 0.00 0.009 A ATOM 13 C UNL d 1 29.142 5.953 -42.967 0.00 0.00 0.001 A ATOM 14 C UNL d 1 30.141 6.376 -42.093 0.00 0.00 0.000 A ATOM 15 C UNL d 1 31.171 5.508 -41.734 0.00 0.00 0.001 A ATOM 16 C UNL d 1 31.230 4.231 -42.289 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 34.013 0.417 -41.797 0.00 0.00 0.294 C ATOM 18 O UNL d 1 32.918 0.020 -41.448 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 34.971 0.985 -41.033 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 34.787 0.973 -39.611 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 33.981 2.213 -39.239 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 33.857 3.164 -40.432 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 34.202 4.598 -40.073 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 7 REMARK VINA RESULT: -5.5 2.023 7.484 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 31.763 3.919 -41.893 0.00 0.00 0.055 A ATOM 2 C UNL d 1 32.287 2.689 -42.321 0.00 0.00 0.055 A ATOM 3 C UNL d 1 32.432 4.663 -40.910 0.00 0.00 0.018 A ATOM 4 C UNL d 1 33.442 2.189 -41.703 0.00 0.00 0.018 A ATOM 5 C UNL d 1 33.592 4.162 -40.317 0.00 0.00 0.001 A ATOM 6 C UNL d 1 34.089 2.920 -40.702 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 31.667 1.858 -43.381 0.00 0.00 0.294 C ATOM 8 O UNL d 1 30.746 2.256 -44.078 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 32.221 0.624 -43.395 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 32.365 0.014 -44.688 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 33.831 -0.016 -45.021 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 34.784 -0.054 -43.995 0.00 0.00 0.009 A ATOM 13 C UNL d 1 36.132 0.151 -44.281 0.00 0.00 0.001 A ATOM 14 C UNL d 1 36.537 0.384 -45.593 0.00 0.00 0.000 A ATOM 15 C UNL d 1 35.605 0.360 -46.629 0.00 0.00 0.001 A ATOM 16 C UNL d 1 34.255 0.153 -46.346 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 30.457 4.448 -42.353 0.00 0.00 0.294 C ATOM 18 O UNL d 1 29.399 3.868 -42.202 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 30.695 5.564 -43.075 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 30.333 6.825 -42.496 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 28.949 7.194 -43.019 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 28.698 8.699 -42.891 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 29.477 9.509 -43.911 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 8 REMARK VINA RESULT: -5.4 1.587 7.425 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 30.216 4.867 -43.062 0.00 0.00 0.055 A ATOM 2 C UNL d 1 31.167 4.159 -42.310 0.00 0.00 0.055 A ATOM 3 C UNL d 1 29.506 4.220 -44.084 0.00 0.00 0.018 A ATOM 4 C UNL d 1 31.442 2.825 -42.643 0.00 0.00 0.018 A ATOM 5 C UNL d 1 29.776 2.886 -44.392 0.00 0.00 0.001 A ATOM 6 C UNL d 1 30.753 2.192 -43.683 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 31.932 4.753 -41.188 0.00 0.00 0.294 C ATOM 8 O UNL d 1 31.438 5.541 -40.396 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 33.222 4.348 -41.232 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 33.809 3.979 -39.973 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 34.159 2.518 -40.041 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 34.481 1.819 -38.870 0.00 0.00 0.009 A ATOM 13 C UNL d 1 35.027 0.539 -38.945 0.00 0.00 0.001 A ATOM 14 C UNL d 1 35.243 -0.054 -40.188 0.00 0.00 0.000 A ATOM 15 C UNL d 1 34.866 0.609 -41.354 0.00 0.00 0.001 A ATOM 16 C UNL d 1 34.318 1.888 -41.282 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 29.982 6.323 -42.909 0.00 0.00 0.294 C ATOM 18 O UNL d 1 30.862 7.161 -42.958 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 28.689 6.499 -42.562 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 27.914 7.438 -43.320 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 27.934 8.766 -42.569 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 28.257 9.924 -43.516 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 29.659 9.835 -44.090 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL MODEL 9 REMARK VINA RESULT: -5.4 2.239 6.041 REMARK 9 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_7 REMARK 2 A between atoms: O_1 and C_11 REMARK 3 A between atoms: O_2 and C_13 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_6 REMARK 6 A between atoms: C_5 and C_7 REMARK 7 A between atoms: C_8 and C_11 REMARK 8 A between atoms: C_9 and C_16 REMARK 9 A between atoms: C_13 and C_14 ROOT ATOM 1 C UNL d 1 31.627 3.364 -42.135 0.00 0.00 0.055 A ATOM 2 C UNL d 1 30.874 2.847 -43.200 0.00 0.00 0.055 A ATOM 3 C UNL d 1 31.366 4.654 -41.651 0.00 0.00 0.018 A ATOM 4 C UNL d 1 29.912 3.662 -43.813 0.00 0.00 0.018 A ATOM 5 C UNL d 1 30.392 5.448 -42.258 0.00 0.00 0.001 A ATOM 6 C UNL d 1 29.675 4.960 -43.347 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 31.057 1.481 -43.747 0.00 0.00 0.294 C ATOM 8 O UNL d 1 30.160 0.652 -43.765 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 32.340 1.298 -44.136 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 32.705 -0.047 -44.488 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 34.054 0.002 -45.150 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 35.218 -0.019 -44.371 0.00 0.00 0.009 A ATOM 13 C UNL d 1 36.455 0.256 -44.951 0.00 0.00 0.001 A ATOM 14 C UNL d 1 36.537 0.543 -46.312 0.00 0.00 0.000 A ATOM 15 C UNL d 1 35.393 0.503 -47.106 0.00 0.00 0.001 A ATOM 16 C UNL d 1 34.155 0.226 -46.529 0.00 0.00 0.009 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 17 ATOM 17 C UNL d 1 32.784 2.653 -41.539 0.00 0.00 0.294 C ATOM 18 O UNL d 1 33.261 1.631 -41.994 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 33.074 3.250 -40.363 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 34.284 2.864 -39.697 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 33.920 1.823 -38.643 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 35.022 0.769 -38.512 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 35.359 0.109 -39.836 0.00 0.00 0.005 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 9 ENDMDL