MODEL 1 REMARK VINA RESULT: -5.0 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 6.588 -4.829 -8.742 0.00 0.00 0.017 A ATOM 2 C UNL d 1 3.932 -5.728 -9.598 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 4.145 -4.359 -9.277 0.00 0.00 0.025 A ATOM 4 C UNL d 1 2.629 -6.205 -10.012 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 6.361 -6.160 -9.136 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 5.444 -3.984 -8.774 0.00 0.00 0.089 A ATOM 7 C UNL d 1 5.059 -6.576 -9.497 0.00 0.00 0.020 A ATOM 8 C UNL d 1 3.055 -3.452 -9.455 0.00 0.00 0.051 A ATOM 9 C UNL d 1 1.585 -5.270 -10.108 0.00 0.00 0.107 A ATOM 10 C UNL d 1 1.797 -3.918 -9.854 0.00 0.00 0.113 A ATOM 11 C UNL d 1 7.389 -7.270 -9.149 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 7.942 -4.327 -8.313 0.00 0.00 0.017 A ATOM 13 C UNL d 1 8.748 -3.514 -9.130 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 9.998 -3.057 -8.660 0.00 0.00 0.020 A ATOM 15 C UNL d 1 8.384 -3.001 -10.502 0.00 0.00 0.049 C ATOM 16 C UNL d 1 10.586 -3.421 -7.430 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 9.825 -4.300 -6.607 0.00 0.00 0.025 A ATOM 18 C UNL d 1 11.884 -2.939 -7.012 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 8.494 -4.646 -7.044 0.00 0.00 0.089 A ATOM 20 C UNL d 1 10.426 -4.759 -5.393 0.00 0.00 0.051 A ATOM 21 C UNL d 1 11.673 -4.290 -4.993 0.00 0.00 0.113 A ATOM 22 C UNL d 1 12.381 -3.382 -5.776 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 7.702 -5.285 -6.108 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 8.253 -5.813 -5.506 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 9.806 -5.842 -4.585 0.00 0.00 0.273 C ATOM 26 O UNL d 1 10.035 -7.036 -4.743 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 12.282 -4.738 -3.848 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 12.999 -5.331 -4.150 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 13.591 -3.022 -5.234 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 14.234 -3.738 -5.326 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 12.712 -2.004 -7.906 0.00 0.00 0.014 C ATOM 32 C UNL d 1 13.087 -0.677 -7.234 0.00 0.00 0.015 C ATOM 33 C UNL d 1 13.903 -2.724 -8.548 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 5.536 -2.710 -8.242 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 6.468 -2.449 -8.147 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 3.240 -1.985 -9.361 0.00 0.00 0.273 C ATOM 37 O UNL d 1 3.465 -1.253 -10.317 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 2.397 -7.680 -10.373 0.00 0.00 0.014 C ATOM 39 C UNL d 1 3.689 -8.494 -10.504 0.00 0.00 0.015 C ATOM 40 C UNL d 1 1.349 -8.336 -9.468 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 0.745 -3.066 -10.069 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 1.111 -2.169 -9.937 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 0.297 -5.554 -10.496 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 0.246 -5.682 -11.453 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 2 REMARK VINA RESULT: -5.0 1.523 3.071 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 6.543 -3.327 -8.773 0.00 0.00 0.017 A ATOM 2 C UNL d 1 3.719 -3.728 -9.452 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 4.621 -4.827 -9.503 0.00 0.00 0.025 A ATOM 4 C UNL d 1 2.321 -3.892 -9.794 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 5.611 -2.279 -8.663 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 6.016 -4.560 -9.249 0.00 0.00 0.089 A ATOM 7 C UNL d 1 4.266 -2.489 -9.044 0.00 0.00 0.020 A ATOM 8 C UNL d 1 4.091 -6.114 -9.822 0.00 0.00 0.051 A ATOM 9 C UNL d 1 1.878 -5.174 -10.157 0.00 0.00 0.107 A ATOM 10 C UNL d 1 2.740 -6.268 -10.153 0.00 0.00 0.113 A ATOM 11 C UNL d 1 5.914 -0.862 -8.229 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 7.997 -3.162 -8.416 0.00 0.00 0.017 A ATOM 13 C UNL d 1 8.903 -2.447 -9.220 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 10.249 -2.308 -8.817 0.00 0.00 0.020 A ATOM 15 C UNL d 1 8.569 -1.723 -10.502 0.00 0.00 0.049 C ATOM 16 C UNL d 1 10.824 -2.915 -7.680 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 9.948 -3.705 -6.882 0.00 0.00 0.025 A ATOM 18 C UNL d 1 12.219 -2.757 -7.332 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 8.550 -3.723 -7.233 0.00 0.00 0.089 A ATOM 20 C UNL d 1 10.515 -4.407 -5.772 0.00 0.00 0.051 A ATOM 21 C UNL d 1 11.857 -4.248 -5.437 0.00 0.00 0.113 A ATOM 22 C UNL d 1 12.689 -3.423 -6.190 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 7.702 -4.286 -6.297 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 7.171 -3.595 -5.866 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 9.733 -5.422 -5.018 0.00 0.00 0.273 C ATOM 26 O UNL d 1 9.748 -6.622 -5.262 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 12.429 -4.932 -4.395 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 13.076 -4.314 -4.002 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 13.979 -3.378 -5.721 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 14.247 -2.466 -5.543 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 13.167 -1.918 -8.203 0.00 0.00 0.014 C ATOM 32 C UNL d 1 13.715 -0.672 -7.497 0.00 0.00 0.015 C ATOM 33 C UNL d 1 14.251 -2.774 -8.866 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 6.889 -5.590 -9.550 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 6.724 -5.922 -10.449 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 4.902 -7.347 -9.684 0.00 0.00 0.273 C ATOM 37 O UNL d 1 4.857 -8.296 -10.456 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 1.341 -2.712 -9.728 0.00 0.00 0.014 C ATOM 39 C UNL d 1 0.855 -2.394 -8.309 0.00 0.00 0.015 C ATOM 40 C UNL d 1 1.860 -1.487 -10.486 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 2.196 -7.497 -10.425 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 1.236 -7.389 -10.279 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 0.587 -5.502 -10.497 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 0.085 -4.713 -10.743 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL MODEL 3 REMARK VINA RESULT: -4.6 1.697 9.252 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 8.073 -2.940 -8.515 0.00 0.00 0.017 A ATOM 2 C UNL d 1 10.879 -2.453 -7.817 0.00 0.00 -0.012 A ATOM 3 C UNL d 1 10.114 -3.385 -7.061 0.00 0.00 0.025 A ATOM 4 C UNL d 1 12.263 -2.182 -7.489 0.00 0.00 -0.007 A ATOM 5 C UNL d 1 8.878 -2.080 -9.286 0.00 0.00 -0.047 A ATOM 6 C UNL d 1 8.715 -3.521 -7.386 0.00 0.00 0.089 A ATOM 7 C UNL d 1 10.213 -1.827 -8.897 0.00 0.00 0.020 A ATOM 8 C UNL d 1 10.775 -4.106 -6.021 0.00 0.00 0.051 A ATOM 9 C UNL d 1 12.835 -2.884 -6.415 0.00 0.00 0.107 A ATOM 10 C UNL d 1 12.113 -3.840 -5.707 0.00 0.00 0.113 A ATOM 11 C UNL d 1 8.433 -1.302 -10.504 0.00 0.00 0.049 C ENDROOT BRANCH 1 12 ATOM 12 C UNL d 1 6.634 -3.227 -8.854 0.00 0.00 0.017 A ATOM 13 C UNL d 1 5.619 -2.257 -8.755 0.00 0.00 -0.047 A ATOM 14 C UNL d 1 4.292 -2.583 -9.111 0.00 0.00 0.020 A ATOM 15 C UNL d 1 5.808 -0.816 -8.346 0.00 0.00 0.049 C ATOM 16 C UNL d 1 3.845 -3.866 -9.491 0.00 0.00 -0.012 A ATOM 17 C UNL d 1 4.835 -4.888 -9.533 0.00 0.00 0.025 A ATOM 18 C UNL d 1 2.464 -4.145 -9.820 0.00 0.00 -0.007 A ATOM 19 C UNL d 1 6.206 -4.506 -9.299 0.00 0.00 0.089 A ATOM 20 C UNL d 1 4.402 -6.219 -9.829 0.00 0.00 0.051 A ATOM 21 C UNL d 1 3.074 -6.483 -10.149 0.00 0.00 0.113 A ATOM 22 C UNL d 1 2.126 -5.462 -10.166 0.00 0.00 0.107 A BRANCH 19 23 ATOM 23 O UNL d 1 7.156 -5.465 -9.598 0.00 0.00 -0.359 OA ATOM 24 H UNL d 1 8.050 -5.093 -9.509 0.00 0.00 0.217 HD ENDBRANCH 19 23 BRANCH 20 25 ATOM 25 C UNL d 1 5.318 -7.381 -9.680 0.00 0.00 0.273 C ATOM 26 O UNL d 1 5.372 -8.320 -10.464 0.00 0.00 -0.301 OA ENDBRANCH 20 25 BRANCH 21 27 ATOM 27 O UNL d 1 2.630 -7.755 -10.408 0.00 0.00 -0.357 OA ATOM 28 H UNL d 1 2.636 -8.212 -9.544 0.00 0.00 0.217 HD ENDBRANCH 21 27 BRANCH 22 29 ATOM 29 O UNL d 1 0.867 -5.895 -10.504 0.00 0.00 -0.357 OA ATOM 30 H UNL d 1 0.907 -6.755 -10.943 0.00 0.00 0.217 HD ENDBRANCH 22 29 BRANCH 18 31 ATOM 31 C UNL d 1 1.393 -3.046 -9.758 0.00 0.00 0.014 C ATOM 32 C UNL d 1 0.812 -2.826 -8.355 0.00 0.00 0.015 C ATOM 33 C UNL d 1 1.851 -1.753 -10.441 0.00 0.00 0.015 C ENDBRANCH 18 31 ENDBRANCH 1 12 BRANCH 6 34 ATOM 34 O UNL d 1 7.956 -4.240 -6.480 0.00 0.00 -0.359 OA ATOM 35 H UNL d 1 7.724 -5.109 -6.846 0.00 0.00 0.217 HD ENDBRANCH 6 34 BRANCH 8 36 ATOM 36 C UNL d 1 10.127 -5.247 -5.332 0.00 0.00 0.273 C ATOM 37 O UNL d 1 10.218 -5.473 -4.131 0.00 0.00 -0.301 OA ENDBRANCH 8 36 BRANCH 4 38 ATOM 38 C UNL d 1 13.097 -1.188 -8.310 0.00 0.00 0.014 C ATOM 39 C UNL d 1 14.338 -0.668 -7.575 0.00 0.00 0.015 C ATOM 40 C UNL d 1 13.396 -1.712 -9.719 0.00 0.00 0.015 C ENDBRANCH 4 38 BRANCH 10 41 ATOM 41 O UNL d 1 12.783 -4.544 -4.740 0.00 0.00 -0.357 OA ATOM 42 H UNL d 1 12.277 -5.373 -4.631 0.00 0.00 0.217 HD ENDBRANCH 10 41 BRANCH 9 43 ATOM 43 O UNL d 1 14.134 -2.754 -5.983 0.00 0.00 -0.357 OA ATOM 44 H UNL d 1 14.189 -2.857 -5.024 0.00 0.00 0.217 HD ENDBRANCH 9 43 TORSDOF 11 ENDMDL