MODEL 1 REMARK VINA RESULT: -3.7 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 5.778 -4.343 9.615 0.00 0.00 0.055 A ATOM 2 C UNL d 1 4.773 -3.991 10.530 0.00 0.00 0.055 A ATOM 3 C UNL d 1 5.586 -4.123 8.244 0.00 0.00 0.018 A ATOM 4 C UNL d 1 3.558 -3.485 10.047 0.00 0.00 0.018 A ATOM 5 C UNL d 1 4.379 -3.601 7.777 0.00 0.00 0.001 A ATOM 6 C UNL d 1 3.359 -3.296 8.676 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 4.908 -4.152 11.998 0.00 0.00 0.294 C ATOM 8 O UNL d 1 5.471 -3.329 12.704 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 4.389 -5.339 12.391 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 3.975 -5.420 13.764 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 4.251 -6.817 14.245 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 3.824 -7.917 13.490 0.00 0.00 0.009 A ATOM 13 C UNL d 1 3.868 -9.200 14.032 0.00 0.00 0.001 A ATOM 14 C UNL d 1 4.349 -9.393 15.325 0.00 0.00 0.000 A ATOM 15 C UNL d 1 4.835 -8.313 16.060 0.00 0.00 0.001 A ATOM 16 C UNL d 1 4.794 -7.029 15.519 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 7.021 -5.048 10.008 0.00 0.00 0.294 C ATOM 18 O UNL d 1 7.095 -5.828 10.938 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 8.031 -4.547 9.265 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 9.291 -5.231 9.299 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 10.335 -4.253 9.828 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 9.702 -3.245 10.791 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 10.457 -3.138 12.103 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: -3.3 1.235 1.995 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 5.677 -3.857 10.181 0.00 0.00 0.055 A ATOM 2 C UNL d 1 4.451 -3.959 10.857 0.00 0.00 0.055 A ATOM 3 C UNL d 1 5.700 -3.716 8.786 0.00 0.00 0.018 A ATOM 4 C UNL d 1 3.263 -3.987 10.112 0.00 0.00 0.018 A ATOM 5 C UNL d 1 4.509 -3.726 8.058 0.00 0.00 0.001 A ATOM 6 C UNL d 1 3.292 -3.876 8.718 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 4.334 -4.072 12.330 0.00 0.00 0.294 C ATOM 8 O UNL d 1 4.256 -3.097 13.063 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 4.394 -5.369 12.710 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 3.720 -5.699 13.935 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 4.202 -7.054 14.374 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 3.692 -8.210 13.769 0.00 0.00 0.009 A ATOM 13 C UNL d 1 3.953 -9.463 14.319 0.00 0.00 0.001 A ATOM 14 C UNL d 1 4.735 -9.569 15.468 0.00 0.00 0.000 A ATOM 15 C UNL d 1 5.299 -8.430 16.039 0.00 0.00 0.001 A ATOM 16 C UNL d 1 5.040 -7.175 15.489 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 6.989 -3.998 10.857 0.00 0.00 0.294 C ATOM 18 O UNL d 1 7.511 -3.120 11.516 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 7.525 -5.177 10.473 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 8.602 -5.146 9.526 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 8.800 -6.565 9.004 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 7.831 -6.867 7.859 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 7.365 -5.613 7.144 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: -1.4 1.477 2.486 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 6.283 -4.694 7.987 0.00 0.00 0.055 A ATOM 2 C UNL d 1 5.595 -4.351 9.161 0.00 0.00 0.055 A ATOM 3 C UNL d 1 5.715 -4.417 6.735 0.00 0.00 0.018 A ATOM 4 C UNL d 1 4.311 -3.795 9.061 0.00 0.00 0.018 A ATOM 5 C UNL d 1 4.445 -3.846 6.649 0.00 0.00 0.001 A ATOM 6 C UNL d 1 3.736 -3.548 7.811 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 6.137 -4.572 10.523 0.00 0.00 0.294 C ATOM 8 O UNL d 1 6.772 -5.570 10.828 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 5.768 -3.563 11.346 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 4.385 -3.543 11.737 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 4.272 -4.252 13.058 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 4.588 -3.580 14.245 0.00 0.00 0.009 A ATOM 13 C UNL d 1 4.710 -4.285 15.441 0.00 0.00 0.001 A ATOM 14 C UNL d 1 4.504 -5.663 15.459 0.00 0.00 0.000 A ATOM 15 C UNL d 1 4.126 -6.330 14.295 0.00 0.00 0.001 A ATOM 16 C UNL d 1 4.002 -5.626 13.099 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 7.560 -5.446 7.986 0.00 0.00 0.294 C ATOM 18 O UNL d 1 7.649 -6.635 7.750 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 8.527 -4.617 8.436 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 9.552 -5.174 9.270 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 10.317 -4.015 9.900 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 9.604 -3.507 11.156 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 10.458 -2.546 11.963 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: -1.3 1.595 4.327 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 8.221 -4.741 9.561 0.00 0.00 0.055 A ATOM 2 C UNL d 1 7.603 -3.863 10.465 0.00 0.00 0.055 A ATOM 3 C UNL d 1 9.616 -4.882 9.562 0.00 0.00 0.018 A ATOM 4 C UNL d 1 8.403 -3.084 11.313 0.00 0.00 0.018 A ATOM 5 C UNL d 1 10.400 -4.113 10.424 0.00 0.00 0.001 A ATOM 6 C UNL d 1 9.796 -3.204 11.289 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 6.135 -3.683 10.560 0.00 0.00 0.294 C ATOM 8 O UNL d 1 5.558 -2.707 10.105 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 5.580 -4.700 11.261 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 4.245 -4.477 11.742 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 4.233 -4.773 13.216 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 4.524 -3.760 14.139 0.00 0.00 0.009 A ATOM 13 C UNL d 1 4.742 -4.072 15.479 0.00 0.00 0.001 A ATOM 14 C UNL d 1 4.659 -5.396 15.907 0.00 0.00 0.000 A ATOM 15 C UNL d 1 4.308 -6.402 15.009 0.00 0.00 0.001 A ATOM 16 C UNL d 1 4.087 -6.091 13.668 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 7.480 -5.473 8.506 0.00 0.00 0.294 C ATOM 18 O UNL d 1 7.754 -6.600 8.140 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 6.593 -4.616 7.956 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 6.334 -4.733 6.550 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 4.884 -4.323 6.312 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 4.406 -3.349 7.391 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 3.173 -3.847 8.122 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