MODEL 1 REMARK VINA RESULT: -8.6 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 5.779 2.806 4.620 0.00 0.00 0.055 A ATOM 2 C UNL d 1 4.819 3.075 3.632 0.00 0.00 0.055 A ATOM 3 C UNL d 1 5.703 1.623 5.370 0.00 0.00 0.018 A ATOM 4 C UNL d 1 3.753 2.181 3.458 0.00 0.00 0.018 A ATOM 5 C UNL d 1 4.647 0.732 5.173 0.00 0.00 0.001 A ATOM 6 C UNL d 1 3.664 1.017 4.228 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 4.846 4.279 2.769 0.00 0.00 0.294 C ATOM 8 O UNL d 1 5.469 4.325 1.719 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 4.156 5.290 3.348 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 2.766 5.384 2.997 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 1.995 5.675 4.255 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 0.621 5.943 4.189 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -0.051 6.437 5.305 0.00 0.00 0.001 A ATOM 14 C UNL d 1 0.641 6.655 6.494 0.00 0.00 0.000 A ATOM 15 C UNL d 1 1.993 6.332 6.587 0.00 0.00 0.001 A ATOM 16 C UNL d 1 2.668 5.835 5.473 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 6.839 3.770 5.004 0.00 0.00 0.294 C ATOM 18 O UNL d 1 6.623 4.916 5.347 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 8.033 3.192 4.751 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 8.636 3.435 3.472 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 8.860 2.083 2.802 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 8.194 2.038 1.425 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 8.976 2.802 0.373 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: -8.4 1.197 1.701 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 5.114 3.029 4.029 0.00 0.00 0.055 A ATOM 2 C UNL d 1 3.918 3.430 3.413 0.00 0.00 0.055 A ATOM 3 C UNL d 1 5.238 1.731 4.544 0.00 0.00 0.018 A ATOM 4 C UNL d 1 2.834 2.540 3.387 0.00 0.00 0.018 A ATOM 5 C UNL d 1 4.157 0.848 4.494 0.00 0.00 0.001 A ATOM 6 C UNL d 1 2.952 1.256 3.929 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 3.716 4.767 2.807 0.00 0.00 0.294 C ATOM 8 O UNL d 1 4.586 5.343 2.171 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 2.491 5.247 3.123 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 2.468 6.492 3.840 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 1.728 6.266 5.129 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 0.328 6.302 5.151 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -0.355 6.325 6.365 0.00 0.00 0.001 A ATOM 14 C UNL d 1 0.355 6.300 7.563 0.00 0.00 0.000 A ATOM 15 C UNL d 1 1.745 6.200 7.551 0.00 0.00 0.001 A ATOM 16 C UNL d 1 2.431 6.174 6.338 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 6.251 3.950 4.267 0.00 0.00 0.294 C ATOM 18 O UNL d 1 6.299 4.747 5.184 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 7.098 3.839 3.221 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 8.490 3.638 3.504 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 8.797 2.160 3.288 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 9.155 1.476 4.610 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 8.854 2.346 5.816 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: -8.2 1.676 6.464 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 3.352 3.495 3.483 0.00 0.00 0.055 A ATOM 2 C UNL d 1 4.611 3.296 2.896 0.00 0.00 0.055 A ATOM 3 C UNL d 1 2.696 2.428 4.115 0.00 0.00 0.018 A ATOM 4 C UNL d 1 5.165 2.008 2.891 0.00 0.00 0.018 A ATOM 5 C UNL d 1 3.267 1.155 4.120 0.00 0.00 0.001 A ATOM 6 C UNL d 1 4.494 0.940 3.496 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 5.391 4.375 2.243 0.00 0.00 0.294 C ATOM 8 O UNL d 1 5.036 5.544 2.251 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 6.470 3.859 1.610 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 7.743 4.405 1.990 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 8.256 3.605 3.155 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 8.910 2.386 2.936 0.00 0.00 0.009 A ATOM 13 C UNL d 1 9.181 1.533 4.004 0.00 0.00 0.001 A ATOM 14 C UNL d 1 8.811 1.898 5.297 0.00 0.00 0.000 A ATOM 15 C UNL d 1 8.218 3.137 5.532 0.00 0.00 0.001 A ATOM 16 C UNL d 1 7.948 3.993 4.465 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 2.604 4.771 3.385 0.00 0.00 0.294 C ATOM 18 O UNL d 1 1.986 5.121 2.398 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 2.872 5.493 4.494 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 1.800 6.248 5.076 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 1.965 6.190 6.592 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 0.676 6.618 7.299 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 0.671 6.253 8.772 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: -8.1 1.887 3.433 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 4.905 2.534 3.300 0.00 0.00 0.055 A ATOM 2 C UNL d 1 4.331 3.798 3.094 0.00 0.00 0.055 A ATOM 3 C UNL d 1 6.165 2.238 2.759 0.00 0.00 0.018 A ATOM 4 C UNL d 1 5.003 4.727 2.286 0.00 0.00 0.018 A ATOM 5 C UNL d 1 6.831 3.179 1.972 0.00 0.00 0.001 A ATOM 6 C UNL d 1 6.245 4.418 1.723 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 3.025 4.207 3.662 0.00 0.00 0.294 C ATOM 8 O UNL d 1 1.957 3.882 3.165 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 3.209 5.019 4.729 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 2.424 6.222 4.748 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 1.796 6.339 6.109 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 2.540 6.029 7.254 0.00 0.00 0.009 A ATOM 13 C UNL d 1 1.909 5.911 8.491 0.00 0.00 0.001 A ATOM 14 C UNL d 1 0.534 6.114 8.592 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -0.204 6.486 7.470 0.00 0.00 0.001 A ATOM 16 C UNL d 1 0.426 6.606 6.232 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 4.199 1.425 3.985 0.00 0.00 0.294 C ATOM 18 O UNL d 1 3.068 1.070 3.715 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 4.969 1.023 5.020 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 5.456 2.027 5.921 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 6.898 1.674 6.271 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 7.872 2.685 5.663 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 9.022 2.020 4.929 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: -8.0 1.938 6.484 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 4.083 4.124 3.424 0.00 0.00 0.055 A ATOM 2 C UNL d 1 4.404 2.763 3.308 0.00 0.00 0.055 A ATOM 3 C UNL d 1 4.707 5.066 2.593 0.00 0.00 0.018 A ATOM 4 C UNL d 1 5.402 2.373 2.402 0.00 0.00 0.018 A ATOM 5 C UNL d 1 5.685 4.662 1.683 0.00 0.00 0.001 A ATOM 6 C UNL d 1 6.043 3.320 1.597 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 3.765 1.698 4.117 0.00 0.00 0.294 C ATOM 8 O UNL d 1 2.561 1.491 4.105 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 4.688 1.072 4.885 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 5.240 1.847 5.961 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 6.605 2.315 5.536 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 6.849 3.680 5.339 0.00 0.00 0.009 A ATOM 13 C UNL d 1 8.029 4.101 4.728 0.00 0.00 0.001 A ATOM 14 C UNL d 1 8.975 3.162 4.323 0.00 0.00 0.000 A ATOM 15 C UNL d 1 8.770 1.807 4.573 0.00 0.00 0.001 A ATOM 16 C UNL d 1 7.591 1.384 5.186 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 3.177 4.657 4.469 0.00 0.00 0.294 C ATOM 18 O UNL d 1 3.508 4.845 5.624 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 1.936 4.731 3.941 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 1.320 6.024 3.858 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 0.222 6.081 4.915 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 0.630 6.986 6.080 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 0.431 6.324 7.430 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: -8.0 1.231 2.519 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 5.267 2.798 3.032 0.00 0.00 0.055 A ATOM 2 C UNL d 1 5.010 3.168 4.362 0.00 0.00 0.055 A ATOM 3 C UNL d 1 4.847 1.546 2.559 0.00 0.00 0.018 A ATOM 4 C UNL d 1 4.395 2.245 5.220 0.00 0.00 0.018 A ATOM 5 C UNL d 1 4.218 0.644 3.418 0.00 0.00 0.001 A ATOM 6 C UNL d 1 4.005 0.986 4.751 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 5.383 4.484 4.933 0.00 0.00 0.294 C ATOM 8 O UNL d 1 6.543 4.824 5.106 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 4.273 5.180 5.276 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 3.396 5.537 4.196 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 2.097 6.002 4.795 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 2.040 6.377 6.143 0.00 0.00 0.009 A ATOM 13 C UNL d 1 0.810 6.585 6.763 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -0.369 6.431 6.037 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -0.320 6.121 4.679 0.00 0.00 0.001 A ATOM 16 C UNL d 1 0.910 5.914 4.056 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 6.067 3.627 2.100 0.00 0.00 0.294 C ATOM 18 O UNL d 1 5.699 4.697 1.655 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 7.154 2.911 1.741 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 8.394 3.198 2.403 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 8.682 2.050 3.365 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 9.090 2.579 4.742 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 8.227 2.023 5.860 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: -7.8 1.238 3.545 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 7.926 2.674 3.756 0.00 0.00 0.055 A ATOM 2 C UNL d 1 7.113 3.692 3.234 0.00 0.00 0.055 A ATOM 3 C UNL d 1 8.926 2.097 2.959 0.00 0.00 0.018 A ATOM 4 C UNL d 1 7.271 4.070 1.893 0.00 0.00 0.018 A ATOM 5 C UNL d 1 9.085 2.496 1.631 0.00 0.00 0.001 A ATOM 6 C UNL d 1 8.249 3.471 1.093 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 6.061 4.383 4.017 0.00 0.00 0.294 C ATOM 8 O UNL d 1 6.268 4.866 5.120 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 4.876 4.327 3.365 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 4.246 5.590 3.096 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 2.992 5.663 3.923 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 1.739 5.687 3.298 0.00 0.00 0.009 A ATOM 13 C UNL d 1 0.594 5.986 4.033 0.00 0.00 0.001 A ATOM 14 C UNL d 1 0.692 6.251 5.398 0.00 0.00 0.000 A ATOM 15 C UNL d 1 1.926 6.167 6.040 0.00 0.00 0.001 A ATOM 16 C UNL d 1 3.073 5.866 5.307 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 7.721 2.081 5.099 0.00 0.00 0.294 C ATOM 18 O UNL d 1 8.531 2.149 6.003 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 6.585 1.351 5.058 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 5.695 1.436 6.179 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 4.314 1.806 5.645 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 4.062 1.158 4.282 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 2.869 1.759 3.562 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: -7.6 1.027 3.057 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 7.110 3.475 3.673 0.00 0.00 0.055 A ATOM 2 C UNL d 1 6.432 3.801 2.489 0.00 0.00 0.055 A ATOM 3 C UNL d 1 8.215 2.611 3.635 0.00 0.00 0.018 A ATOM 4 C UNL d 1 6.831 3.198 1.287 0.00 0.00 0.018 A ATOM 5 C UNL d 1 8.613 2.033 2.429 0.00 0.00 0.001 A ATOM 6 C UNL d 1 7.913 2.314 1.258 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 5.282 4.736 2.433 0.00 0.00 0.294 C ATOM 8 O UNL d 1 5.361 5.852 1.943 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 4.205 4.194 3.049 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 2.932 4.766 2.708 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 2.292 5.251 3.979 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 0.964 5.697 3.970 0.00 0.00 0.009 A ATOM 13 C UNL d 1 0.438 6.358 5.078 0.00 0.00 0.001 A ATOM 14 C UNL d 1 1.232 6.567 6.205 0.00 0.00 0.000 A ATOM 15 C UNL d 1 2.533 6.070 6.247 0.00 0.00 0.001 A ATOM 16 C UNL d 1 3.060 5.406 5.140 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 6.658 3.916 5.015 0.00 0.00 0.294 C ATOM 18 O UNL d 1 6.680 5.072 5.393 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 6.387 2.811 5.742 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 5.027 2.359 5.792 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 4.981 0.963 5.178 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 4.243 0.979 3.837 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 2.782 1.364 3.981 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: -7.5 1.008 6.397 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 3.920 3.470 3.676 0.00 0.00 0.055 A ATOM 2 C UNL d 1 4.834 2.907 4.580 0.00 0.00 0.055 A ATOM 3 C UNL d 1 2.856 2.700 3.183 0.00 0.00 0.018 A ATOM 4 C UNL d 1 4.707 1.553 4.924 0.00 0.00 0.018 A ATOM 5 C UNL d 1 2.730 1.358 3.548 0.00 0.00 0.001 A ATOM 6 C UNL d 1 3.662 0.781 4.407 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 5.962 3.659 5.180 0.00 0.00 0.294 C ATOM 8 O UNL d 1 5.960 4.876 5.290 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 6.970 2.817 5.503 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 8.294 3.260 5.163 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 8.425 3.209 3.667 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 8.292 4.380 2.910 0.00 0.00 0.009 A ATOM 13 C UNL d 1 8.181 4.311 1.523 0.00 0.00 0.001 A ATOM 14 C UNL d 1 8.214 3.074 0.883 0.00 0.00 0.000 A ATOM 15 C UNL d 1 8.410 1.909 1.622 0.00 0.00 0.001 A ATOM 16 C UNL d 1 8.524 1.976 3.010 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 4.070 4.832 3.112 0.00 0.00 0.294 C ATOM 18 O UNL d 1 4.901 5.134 2.277 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 3.250 5.656 3.800 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 1.967 5.950 3.231 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 0.950 5.971 4.368 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 1.618 6.353 5.692 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 0.643 6.963 6.682 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