MODEL 1 REMARK VINA RESULT: -5.8 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 34.196 1.220 -41.104 0.00 0.00 0.055 C ATOM 2 C UNL d 1 33.837 2.373 -40.392 0.00 0.00 0.055 C ATOM 3 C UNL d 1 34.704 0.108 -40.407 0.00 0.00 0.018 C ATOM 4 C UNL d 1 34.167 2.469 -39.032 0.00 0.00 0.018 C ATOM 5 C UNL d 1 34.971 0.190 -39.040 0.00 0.00 0.001 C ATOM 6 C UNL d 1 34.749 1.387 -38.364 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 34.270 1.142 -42.585 0.00 0.00 0.294 C ATOM 8 O UNL d 1 33.328 0.784 -43.270 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 35.562 1.256 -42.979 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 36.190 0.119 -43.609 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 36.419 0.283 -45.109 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 35.195 -0.026 -45.968 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 35.079 0.831 -47.227 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 33.120 3.506 -41.006 0.00 0.00 0.294 C ATOM 15 O UNL d 1 33.312 4.672 -40.706 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 32.162 3.036 -41.847 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 30.895 3.718 -41.831 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 30.340 3.950 -43.236 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 29.258 5.028 -43.286 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 29.700 6.305 -42.583 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: -5.7 1.978 4.578 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 32.490 1.819 -42.801 0.00 0.00 0.055 C ATOM 2 C UNL d 1 31.149 2.200 -42.946 0.00 0.00 0.055 C ATOM 3 C UNL d 1 33.012 0.804 -43.623 0.00 0.00 0.018 C ATOM 4 C UNL d 1 30.305 1.439 -43.768 0.00 0.00 0.018 C ATOM 5 C UNL d 1 32.178 0.092 -44.486 0.00 0.00 0.001 C ATOM 6 C UNL d 1 30.816 0.376 -44.520 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 33.371 2.271 -41.695 0.00 0.00 0.294 C ATOM 8 O UNL d 1 33.251 3.363 -41.166 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 34.429 1.431 -41.588 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 34.356 0.352 -40.632 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 35.543 0.282 -39.676 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 35.216 0.673 -38.237 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 33.953 1.519 -38.088 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 30.569 3.377 -42.271 0.00 0.00 0.294 C ATOM 15 O UNL d 1 29.995 3.328 -41.197 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 30.679 4.463 -43.080 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 30.108 5.692 -42.595 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 28.730 5.971 -43.195 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 28.252 7.405 -42.967 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 29.409 8.395 -42.991 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: -5.6 1.668 6.363 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 32.115 3.300 -41.800 0.00 0.00 0.055 C ATOM 2 C UNL d 1 32.692 2.115 -42.276 0.00 0.00 0.055 C ATOM 3 C UNL d 1 32.772 4.032 -40.793 0.00 0.00 0.018 C ATOM 4 C UNL d 1 33.806 1.580 -41.614 0.00 0.00 0.018 C ATOM 5 C UNL d 1 33.918 3.523 -40.181 0.00 0.00 0.001 C ATOM 6 C UNL d 1 34.405 2.275 -40.558 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 30.743 3.756 -42.137 0.00 0.00 0.294 C ATOM 8 O UNL d 1 29.755 3.077 -41.918 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 30.813 4.852 -42.931 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 30.118 6.047 -42.515 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 28.715 6.189 -43.099 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 28.134 7.597 -43.000 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 29.175 8.712 -43.053 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 32.182 1.389 -43.455 0.00 0.00 0.294 C ATOM 15 O UNL d 1 31.167 1.700 -44.055 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 32.945 0.287 -43.675 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 33.646 0.225 -44.931 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 35.157 0.088 -44.749 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 35.942 0.291 -46.044 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 35.046 0.778 -47.176 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: -5.6 2.366 6.926 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 31.306 3.611 -42.225 0.00 0.00 0.055 C ATOM 2 C UNL d 1 32.481 2.950 -41.840 0.00 0.00 0.055 C ATOM 3 C UNL d 1 30.455 3.010 -43.171 0.00 0.00 0.018 C ATOM 4 C UNL d 1 32.882 1.802 -42.538 0.00 0.00 0.018 C ATOM 5 C UNL d 1 30.832 1.832 -43.816 0.00 0.00 0.001 C ATOM 6 C UNL d 1 32.068 1.256 -43.535 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 30.976 5.011 -41.859 0.00 0.00 0.294 C ATOM 8 O UNL d 1 31.262 5.489 -40.774 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 30.115 5.526 -42.769 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 29.720 6.908 -42.635 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 28.239 7.163 -42.901 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 27.905 8.607 -43.266 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 28.831 9.645 -42.634 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 33.329 3.405 -40.722 0.00 0.00 0.294 C ATOM 15 O UNL d 1 34.065 4.374 -40.781 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 33.239 2.520 -39.694 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 34.474 1.959 -39.213 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 34.564 0.453 -39.459 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 35.822 0.042 -40.224 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 35.565 -0.054 -41.722 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: -5.5 0.538 5.680 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 33.674 2.434 -40.763 0.00 0.00 0.055 C ATOM 2 C UNL d 1 33.968 1.194 -41.346 0.00 0.00 0.055 C ATOM 3 C UNL d 1 34.007 2.659 -39.414 0.00 0.00 0.018 C ATOM 4 C UNL d 1 34.412 0.141 -40.532 0.00 0.00 0.018 C ATOM 5 C UNL d 1 34.508 1.623 -38.626 0.00 0.00 0.001 C ATOM 6 C UNL d 1 34.662 0.352 -39.172 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 32.845 3.484 -41.406 0.00 0.00 0.294 C ATOM 8 O UNL d 1 32.950 4.666 -41.126 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 31.833 2.902 -42.096 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 30.497 3.417 -41.919 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 30.049 4.382 -43.014 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 29.993 5.844 -42.578 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 28.661 6.535 -42.864 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 33.836 0.934 -42.792 0.00 0.00 0.294 C ATOM 15 O UNL d 1 32.850 0.430 -43.302 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 35.005 1.233 -43.416 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 35.925 0.146 -43.624 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 36.349 0.012 -45.087 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 35.247 0.405 -46.072 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 35.820 0.821 -47.421 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: -5.5 2.274 4.483 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 32.371 2.947 -42.148 0.00 0.00 0.055 C ATOM 2 C UNL d 1 31.199 3.595 -42.558 0.00 0.00 0.055 C ATOM 3 C UNL d 1 32.761 1.754 -42.786 0.00 0.00 0.018 C ATOM 4 C UNL d 1 30.338 2.951 -43.459 0.00 0.00 0.018 C ATOM 5 C UNL d 1 31.928 1.151 -43.728 0.00 0.00 0.001 C ATOM 6 C UNL d 1 30.695 1.724 -44.027 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 33.150 3.315 -40.938 0.00 0.00 0.294 C ATOM 8 O UNL d 1 33.847 4.314 -40.887 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 33.168 2.270 -40.076 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 34.290 2.139 -39.179 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 34.991 0.785 -39.247 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 34.618 -0.054 -40.467 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 35.659 -0.036 -41.584 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 30.816 4.940 -42.087 0.00 0.00 0.294 C ATOM 15 O UNL d 1 31.200 5.424 -41.036 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 29.904 5.477 -42.939 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 29.267 6.698 -42.519 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 30.080 7.937 -42.892 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 29.233 9.053 -43.502 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 28.463 9.823 -42.436 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: -5.4 1.733 2.698 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 32.559 2.209 -42.225 0.00 0.00 0.055 C ATOM 2 C UNL d 1 31.950 3.391 -41.781 0.00 0.00 0.055 C ATOM 3 C UNL d 1 33.734 1.760 -41.595 0.00 0.00 0.018 C ATOM 4 C UNL d 1 32.620 4.201 -40.853 0.00 0.00 0.018 C ATOM 5 C UNL d 1 34.362 2.542 -40.626 0.00 0.00 0.001 C ATOM 6 C UNL d 1 33.832 3.785 -40.292 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 32.168 1.481 -43.458 0.00 0.00 0.294 C ATOM 8 O UNL d 1 31.169 1.763 -44.097 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 32.911 0.352 -43.571 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 33.621 0.118 -44.805 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 35.140 0.144 -44.666 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 35.890 0.284 -45.989 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 35.019 0.734 -47.160 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 30.621 3.834 -42.245 0.00 0.00 0.294 C ATOM 15 O UNL d 1 29.608 3.165 -42.137 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 30.739 5.023 -42.893 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 29.773 6.038 -42.565 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 30.390 7.435 -42.514 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 29.432 8.535 -42.971 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 28.009 8.014 -43.127 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: -4.9 1.931 6.405 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 32.067 2.052 -42.562 0.00 0.00 0.055 C ATOM 2 C UNL d 1 33.089 1.131 -42.830 0.00 0.00 0.055 C ATOM 3 C UNL d 1 30.810 1.887 -43.175 0.00 0.00 0.018 C ATOM 4 C UNL d 1 32.905 0.179 -43.843 0.00 0.00 0.018 C ATOM 5 C UNL d 1 30.616 0.896 -44.137 0.00 0.00 0.001 C ATOM 6 C UNL d 1 31.678 0.075 -44.507 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 32.262 3.325 -41.823 0.00 0.00 0.294 C ATOM 8 O UNL d 1 33.259 3.551 -41.160 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 31.094 4.012 -41.791 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 31.146 5.454 -41.808 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 29.983 6.113 -42.545 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 30.034 7.639 -42.563 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 28.746 8.306 -43.040 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 34.366 1.109 -42.092 0.00 0.00 0.294 C ATOM 15 O UNL d 1 35.430 1.461 -42.569 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 34.175 0.540 -40.873 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 35.328 -0.054 -40.249 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 35.450 0.322 -38.772 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 34.768 1.646 -38.428 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 33.277 1.463 -38.180 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: -4.9 1.276 5.923 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 31.872 3.013 -42.169 0.00 0.00 0.055 C ATOM 2 C UNL d 1 31.480 2.320 -43.322 0.00 0.00 0.055 C ATOM 3 C UNL d 1 31.141 4.144 -41.761 0.00 0.00 0.018 C ATOM 4 C UNL d 1 30.491 2.872 -44.150 0.00 0.00 0.018 C ATOM 5 C UNL d 1 30.115 4.651 -42.559 0.00 0.00 0.001 C ATOM 6 C UNL d 1 29.825 4.044 -43.778 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 33.138 2.765 -41.435 0.00 0.00 0.294 C ATOM 8 O UNL d 1 33.854 3.669 -41.039 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 33.468 1.454 -41.532 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 34.815 1.058 -41.200 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 34.903 -0.008 -40.111 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 35.201 0.541 -38.718 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 34.104 1.438 -38.147 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 32.059 1.022 -43.716 0.00 0.00 0.294 C ATOM 15 O UNL d 1 31.619 -0.054 -43.352 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 33.195 1.231 -44.432 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 33.944 0.062 -44.813 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 35.453 0.308 -44.805 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 36.086 0.217 -46.193 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 35.123 0.670 -47.283 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