MODEL 1 REMARK VINA RESULT: -6.0 0.000 0.000 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 32.873 74.499 105.312 0.00 0.00 0.055 C ATOM 2 C UNL d 1 32.539 75.605 106.106 0.00 0.00 0.055 C ATOM 3 C UNL d 1 33.817 73.568 105.786 0.00 0.00 0.018 C ATOM 4 C UNL d 1 33.285 75.867 107.265 0.00 0.00 0.018 C ATOM 5 C UNL d 1 34.510 73.804 106.973 0.00 0.00 0.001 C ATOM 6 C UNL d 1 34.279 74.978 107.686 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 32.452 74.328 103.899 0.00 0.00 0.294 C ATOM 8 O UNL d 1 31.587 73.536 103.564 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 33.336 74.954 103.084 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 33.145 76.359 102.816 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 34.435 77.174 102.802 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 34.838 77.736 104.164 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 35.893 76.910 104.897 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 31.428 76.520 105.784 0.00 0.00 0.294 C ATOM 15 O UNL d 1 31.564 77.721 105.627 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 30.255 75.836 105.807 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 29.081 76.550 105.379 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 28.697 76.229 103.934 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 29.253 77.234 102.926 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 28.923 78.668 103.319 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 2 REMARK VINA RESULT: -5.9 1.183 5.416 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 30.754 76.915 104.770 0.00 0.00 0.055 C ATOM 2 C UNL d 1 31.146 76.943 103.424 0.00 0.00 0.055 C ATOM 3 C UNL d 1 29.400 77.110 105.100 0.00 0.00 0.018 C ATOM 4 C UNL d 1 30.223 77.352 102.451 0.00 0.00 0.018 C ATOM 5 C UNL d 1 28.474 77.456 104.116 0.00 0.00 0.001 C ATOM 6 C UNL d 1 28.896 77.625 102.800 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 31.700 76.891 105.914 0.00 0.00 0.294 C ATOM 8 O UNL d 1 32.421 77.835 106.188 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 31.812 75.624 106.382 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 33.131 75.108 106.660 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 33.536 73.925 105.786 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 34.759 73.161 106.291 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 34.790 72.954 107.803 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 32.496 76.558 102.971 0.00 0.00 0.294 C ATOM 15 O UNL d 1 32.872 75.403 102.870 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 33.254 77.673 102.806 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 34.682 77.491 102.812 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 35.320 77.928 104.130 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 35.885 76.764 104.942 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 36.058 77.131 106.410 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 3 REMARK VINA RESULT: -5.9 1.161 4.593 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 31.079 76.987 103.505 0.00 0.00 0.055 C ATOM 2 C UNL d 1 30.745 76.978 104.866 0.00 0.00 0.055 C ATOM 3 C UNL d 1 30.073 77.220 102.548 0.00 0.00 0.018 C ATOM 4 C UNL d 1 29.393 77.010 105.240 0.00 0.00 0.018 C ATOM 5 C UNL d 1 28.736 77.315 102.935 0.00 0.00 0.001 C ATOM 6 C UNL d 1 28.393 77.160 104.275 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 32.397 76.567 102.966 0.00 0.00 0.294 C ATOM 8 O UNL d 1 32.743 75.399 102.917 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 33.192 77.655 102.817 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 34.622 77.465 102.823 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 35.307 77.911 104.112 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 35.900 76.770 104.935 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 36.104 77.100 106.412 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 31.753 76.937 105.941 0.00 0.00 0.294 C ATOM 15 O UNL d 1 32.459 77.883 106.245 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 31.839 75.674 106.436 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 33.161 75.171 106.703 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 33.508 73.958 105.840 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 34.771 73.232 106.301 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 34.737 72.935 107.794 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 4 REMARK VINA RESULT: -5.9 1.767 4.071 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 33.413 76.729 105.709 0.00 0.00 0.055 C ATOM 2 C UNL d 1 34.309 76.872 104.640 0.00 0.00 0.055 C ATOM 3 C UNL d 1 33.889 76.839 107.028 0.00 0.00 0.018 C ATOM 4 C UNL d 1 35.685 76.932 104.903 0.00 0.00 0.018 C ATOM 5 C UNL d 1 35.256 76.963 107.281 0.00 0.00 0.001 C ATOM 6 C UNL d 1 36.157 76.958 106.219 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 32.010 76.265 105.566 0.00 0.00 0.294 C ATOM 8 O UNL d 1 31.076 77.036 105.426 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 31.934 74.949 105.883 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 32.397 73.982 104.917 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 33.258 72.870 105.508 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 34.574 73.350 106.115 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 34.685 73.139 107.624 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 33.874 76.966 103.234 0.00 0.00 0.294 C ATOM 15 O UNL d 1 33.477 76.015 102.583 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 34.098 78.224 102.772 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 34.100 78.399 101.344 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 32.863 79.146 100.846 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 31.700 78.220 100.494 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 30.684 78.137 101.626 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 5 REMARK VINA RESULT: -5.8 1.337 2.739 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 33.899 75.522 106.044 0.00 0.00 0.055 C ATOM 2 C UNL d 1 33.334 74.362 105.496 0.00 0.00 0.055 C ATOM 3 C UNL d 1 34.975 75.408 106.944 0.00 0.00 0.018 C ATOM 4 C UNL d 1 33.720 73.109 105.996 0.00 0.00 0.018 C ATOM 5 C UNL d 1 35.396 74.154 107.389 0.00 0.00 0.001 C ATOM 6 C UNL d 1 34.735 73.009 106.953 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 33.318 76.881 105.902 0.00 0.00 0.294 C ATOM 8 O UNL d 1 32.531 77.344 106.710 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 33.580 77.357 104.660 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 34.958 77.514 104.262 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 35.143 77.997 102.826 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 33.981 77.658 101.896 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 33.627 78.764 100.904 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 32.342 74.388 104.405 0.00 0.00 0.294 C ATOM 15 O UNL d 1 32.636 74.418 103.223 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 31.093 74.488 104.930 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 30.146 75.291 104.201 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 29.642 76.481 105.016 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 29.791 77.817 104.289 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 30.374 77.637 102.893 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 6 REMARK VINA RESULT: -5.8 1.607 4.015 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 34.570 76.980 104.933 0.00 0.00 0.055 C ATOM 2 C UNL d 1 33.544 76.804 105.871 0.00 0.00 0.055 C ATOM 3 C UNL d 1 35.904 76.744 105.315 0.00 0.00 0.018 C ATOM 4 C UNL d 1 33.876 76.583 107.216 0.00 0.00 0.018 C ATOM 5 C UNL d 1 36.221 76.462 106.643 0.00 0.00 0.001 C ATOM 6 C UNL d 1 35.212 76.432 107.602 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 34.382 77.598 103.596 0.00 0.00 0.294 C ATOM 8 O UNL d 1 34.737 78.736 103.344 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 33.551 76.825 102.854 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 32.842 77.438 101.756 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 31.338 77.180 101.763 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 30.484 78.439 101.626 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 29.143 78.371 102.353 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 32.113 76.837 105.515 0.00 0.00 0.294 C ATOM 15 O UNL d 1 31.523 77.849 105.176 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 31.562 75.615 105.735 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 31.329 74.792 104.577 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 32.534 73.916 104.233 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 32.835 72.861 105.297 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 34.127 73.166 106.044 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 7 REMARK VINA RESULT: -5.7 1.104 4.284 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 32.010 75.967 105.861 0.00 0.00 0.055 C ATOM 2 C UNL d 1 32.647 74.920 105.181 0.00 0.00 0.055 C ATOM 3 C UNL d 1 32.544 76.427 107.078 0.00 0.00 0.018 C ATOM 4 C UNL d 1 33.688 74.225 105.814 0.00 0.00 0.018 C ATOM 5 C UNL d 1 33.621 75.769 107.672 0.00 0.00 0.001 C ATOM 6 C UNL d 1 34.160 74.638 107.064 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 30.678 76.511 105.494 0.00 0.00 0.294 C ATOM 8 O UNL d 1 29.649 75.870 105.625 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 30.837 77.651 104.778 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 29.711 78.152 104.027 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 29.635 77.634 102.594 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 30.500 78.406 101.600 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 30.970 77.583 100.403 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 32.277 74.504 103.815 0.00 0.00 0.294 C ATOM 15 O UNL d 1 31.986 73.360 103.510 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 32.426 75.554 102.965 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 33.768 76.028 102.750 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 33.886 77.542 102.925 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 35.240 77.980 103.483 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 35.609 77.204 104.741 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 8 REMARK VINA RESULT: -5.7 1.944 4.219 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 33.639 75.831 106.934 0.00 0.00 0.055 C ATOM 2 C UNL d 1 34.765 75.738 106.105 0.00 0.00 0.055 C ATOM 3 C UNL d 1 33.253 74.717 107.702 0.00 0.00 0.018 C ATOM 4 C UNL d 1 35.371 74.488 105.909 0.00 0.00 0.018 C ATOM 5 C UNL d 1 33.901 73.492 107.548 0.00 0.00 0.001 C ATOM 6 C UNL d 1 34.927 73.366 106.615 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 32.685 76.969 106.922 0.00 0.00 0.294 C ATOM 8 O UNL d 1 32.910 78.019 107.497 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 31.491 76.551 106.434 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 31.278 76.597 105.008 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 30.882 75.258 104.392 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 32.063 74.378 103.989 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 31.910 72.908 104.371 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 35.357 76.902 105.418 0.00 0.00 0.294 C ATOM 15 O UNL d 1 36.277 77.560 105.872 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 34.648 77.173 104.291 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 35.310 77.960 103.284 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 34.506 78.041 101.986 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 33.199 77.250 102.036 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 32.097 77.930 101.234 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL MODEL 9 REMARK VINA RESULT: -5.7 1.280 3.726 REMARK 10 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_1 and C_9 REMARK 2 A between atoms: O_1 and C_15 REMARK 3 A between atoms: O_2 and C_10 REMARK 4 A between atoms: O_2 and C_16 REMARK 5 A between atoms: C_5 and C_7 REMARK 6 A between atoms: C_5 and C_9 REMARK 7 A between atoms: C_6 and C_8 REMARK 8 A between atoms: C_6 and C_10 REMARK 9 A between atoms: C_11 and C_15 REMARK 10 A between atoms: C_12 and C_16 ROOT ATOM 1 C UNL d 1 33.199 74.368 105.545 0.00 0.00 0.055 C ATOM 2 C UNL d 1 33.756 75.530 106.096 0.00 0.00 0.055 C ATOM 3 C UNL d 1 33.678 73.110 105.957 0.00 0.00 0.018 C ATOM 4 C UNL d 1 34.902 75.427 106.898 0.00 0.00 0.018 C ATOM 5 C UNL d 1 34.781 73.015 106.806 0.00 0.00 0.001 C ATOM 6 C UNL d 1 35.423 74.174 107.236 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 32.261 74.355 104.395 0.00 0.00 0.294 C ATOM 8 O UNL d 1 32.625 74.565 103.250 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 30.985 74.354 104.851 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 30.009 75.163 104.162 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 29.648 76.458 104.885 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 29.925 77.725 104.080 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 30.570 77.476 102.718 0.00 0.00 0.005 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 14 ATOM 14 C UNL d 1 33.192 76.875 105.875 0.00 0.00 0.294 C ATOM 15 O UNL d 1 32.418 77.419 106.643 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 33.579 77.335 104.656 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 34.991 77.527 104.455 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 35.315 78.034 103.050 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 34.373 77.487 101.978 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 33.784 78.601 101.122 0.00 0.00 0.005 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 14 TORSDOF 10 ENDMDL