MODEL 1 REMARK VINA RESULT: -4.7 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 -4.281 -16.748 4.401 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -3.292 -16.513 3.434 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -5.624 -16.463 4.116 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -3.659 -15.927 2.213 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -5.978 -15.898 2.890 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -4.996 -15.616 1.945 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -1.857 -16.822 3.636 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.133 -16.156 4.361 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -1.488 -17.872 2.866 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -0.194 -18.432 3.142 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.403 -19.785 3.763 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -0.547 -20.916 2.950 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -0.968 -22.126 3.498 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -1.236 -22.216 4.862 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -1.034 -21.113 5.689 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -0.611 -19.902 5.144 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 -3.975 -17.195 5.782 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -3.984 -18.357 6.137 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -3.851 -16.093 6.553 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -4.780 -15.925 7.633 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -5.673 -14.736 7.294 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -4.921 -13.713 6.440 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -5.727 -12.450 6.198 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: -4.6 1.757 3.058 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 -4.829 -15.256 4.691 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -3.544 -15.358 4.137 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -5.889 -15.995 4.146 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -3.355 -16.151 2.996 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -5.683 -16.795 3.021 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -4.421 -16.862 2.437 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -2.360 -14.644 4.674 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -2.081 -13.498 4.359 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -1.641 -15.463 5.477 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -0.282 -15.700 5.078 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.179 -17.131 4.626 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -0.133 -17.434 3.259 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -0.271 -18.751 2.827 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -0.443 -19.774 3.758 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -0.425 -19.490 5.122 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -0.286 -18.172 5.557 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 -5.169 -14.311 5.781 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -5.057 -13.103 5.693 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -5.457 -15.038 6.882 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -4.362 -15.611 7.611 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -4.614 -17.112 7.717 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -3.644 -17.894 6.828 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -3.791 -19.396 6.986 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: -4.5 1.069 1.421 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 -4.107 -16.486 4.917 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -3.052 -15.907 4.196 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -5.303 -16.821 4.265 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -3.239 -15.607 2.838 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -5.469 -16.534 2.909 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -4.444 -15.915 2.199 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -1.742 -15.559 4.796 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.564 -14.543 5.449 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -0.809 -16.478 4.454 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -0.594 -17.538 5.399 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.435 -18.818 4.626 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -0.369 -18.789 3.227 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -0.455 -19.972 2.496 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -0.594 -21.190 3.158 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -0.596 -21.234 4.551 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -0.508 -20.052 5.284 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 -4.076 -16.677 6.387 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -3.954 -17.758 6.929 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -4.359 -15.488 6.963 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -5.671 -15.307 7.513 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -6.040 -13.835 7.353 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -5.520 -13.283 6.024 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -4.453 -12.220 6.212 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: -4.4 1.763 5.452 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 -3.561 -15.804 6.493 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -3.624 -14.634 5.720 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -4.627 -16.145 7.339 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -4.731 -13.783 5.861 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -5.731 -15.299 7.455 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -5.777 -14.111 6.728 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -2.562 -14.219 4.773 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.441 -13.897 5.136 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -3.044 -14.193 3.508 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -3.010 -15.440 2.796 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.421 -15.952 2.700 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -5.447 -15.106 2.262 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -6.779 -15.493 2.388 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -7.093 -16.733 2.942 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -6.077 -17.608 3.322 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -4.743 -17.223 3.194 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 -2.362 -16.673 6.552 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -1.398 -16.453 7.259 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -2.487 -17.614 5.592 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -1.340 -18.420 5.291 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -0.584 -17.742 4.153 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -0.920 -18.391 2.808 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -0.299 -19.768 2.654 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: -4.2 1.920 6.164 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 -2.788 -16.664 3.694 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -3.764 -16.852 4.685 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -3.137 -16.081 2.467 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -5.095 -16.513 4.403 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -4.463 -15.732 2.206 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -5.444 -15.960 3.167 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -3.475 -17.422 6.023 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -3.942 -18.485 6.402 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -2.701 -16.574 6.739 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -3.315 -15.332 7.119 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.522 -14.218 6.493 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -3.135 -13.342 5.588 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -2.365 -12.460 4.833 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -0.981 -12.440 4.985 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -0.368 -13.263 5.928 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -1.136 -14.145 6.686 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 -1.394 -17.152 3.826 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -0.477 -16.479 4.256 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -1.328 -18.371 3.249 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -0.235 -19.226 3.615 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -0.620 -19.941 4.906 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -0.328 -21.440 4.809 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -0.934 -22.073 3.571 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: -4.2 2.114 2.757 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 -4.165 -16.041 5.023 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -3.119 -16.542 4.233 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -5.417 -15.779 4.447 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -3.325 -16.708 2.856 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -5.614 -15.967 3.078 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -4.565 -16.417 2.280 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -1.779 -16.883 4.768 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -0.866 -16.074 4.828 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -1.723 -18.195 5.095 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -1.620 -18.490 6.497 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -2.436 -19.724 6.769 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -1.925 -20.988 6.446 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -2.754 -22.108 6.477 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -4.092 -21.974 6.840 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -4.592 -20.731 7.224 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -3.765 -19.609 7.196 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 -3.997 -15.662 6.447 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -4.532 -16.243 7.372 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -3.299 -14.507 6.486 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -4.036 -13.283 6.608 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -3.306 -12.220 5.794 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -2.341 -12.863 4.795 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -0.912 -12.384 4.972 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: -4.1 1.631 3.200 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 -4.208 -16.189 5.069 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -3.081 -15.838 4.309 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -5.350 -16.700 4.437 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -3.144 -15.942 2.911 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -5.392 -16.816 3.047 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -4.296 -16.423 2.283 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -1.820 -15.329 4.898 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -1.750 -14.259 5.484 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -0.799 -16.175 4.628 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -0.671 -17.307 5.504 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.462 -18.526 4.650 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -0.443 -18.411 3.254 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -0.482 -19.552 2.455 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -0.528 -20.814 3.046 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -0.483 -20.940 4.433 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -0.441 -19.800 5.234 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 -4.307 -15.949 6.529 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -4.896 -15.007 7.024 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -3.516 -16.850 7.150 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -4.140 -18.011 7.716 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -3.394 -19.236 7.198 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -4.325 -20.448 7.114 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -3.601 -21.712 6.688 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: -4.1 2.415 6.163 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 -3.634 -16.007 4.754 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -4.877 -15.357 4.771 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -3.227 -16.716 3.614 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -5.729 -15.486 3.664 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -4.077 -16.821 2.512 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -5.333 -16.220 2.541 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -5.368 -14.554 5.917 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -5.960 -15.048 6.864 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -5.121 -13.239 5.710 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -4.546 -12.526 6.817 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.100 -12.271 6.497 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -2.673 -12.224 5.164 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -1.313 -12.220 4.862 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -0.372 -12.252 5.889 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -0.787 -12.234 7.219 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -2.147 -12.235 7.524 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 -2.741 -16.080 5.936 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -1.687 -15.482 6.029 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -3.236 -17.023 6.767 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -2.304 -17.904 7.410 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -2.570 -19.314 6.894 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -1.304 -19.922 6.285 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -0.679 -19.029 5.228 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: -4.1 2.174 3.888 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 -2.897 -13.755 5.593 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -1.931 -14.719 5.919 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -2.504 -12.518 5.061 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -0.573 -14.400 5.772 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -1.149 -12.221 4.902 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -0.184 -13.154 5.270 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -2.261 -16.064 6.448 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -2.731 -16.240 7.561 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -1.904 -17.020 5.558 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -1.408 -18.247 6.117 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -0.836 -19.065 4.994 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -0.441 -18.444 3.802 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -0.130 -19.209 2.680 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -0.200 -20.599 2.745 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -0.530 -21.228 3.945 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -0.840 -20.464 5.069 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 -4.342 -13.926 5.879 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -4.844 -13.749 6.972 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -4.921 -14.447 4.776 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -5.560 -15.726 4.896 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -5.124 -16.574 3.705 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -4.261 -15.759 2.740 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -2.941 -16.438 2.423 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