MODEL 1 REMARK VINA RESULT: -4.2 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 38.323 -38.711 -44.349 0.00 0.00 0.055 C ATOM 2 C UNL d 1 37.709 -37.913 -45.325 0.00 0.00 0.055 C ATOM 3 C UNL d 1 39.725 -38.824 -44.331 0.00 0.00 0.018 C ATOM 4 C UNL d 1 38.483 -37.400 -46.376 0.00 0.00 0.018 C ATOM 5 C UNL d 1 40.495 -38.257 -45.347 0.00 0.00 0.001 C ATOM 6 C UNL d 1 39.869 -37.588 -46.395 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 37.590 -39.622 -43.433 0.00 0.00 0.294 C ATOM 8 O UNL d 1 37.107 -39.242 -42.380 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 37.792 -40.906 -43.817 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 36.947 -41.455 -44.850 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 37.694 -42.278 -45.895 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 38.971 -41.623 -46.416 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 38.809 -40.901 -47.751 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 36.273 -37.580 -45.305 0.00 0.00 0.294 C ATOM 15 O UNL d 1 35.473 -37.977 -46.134 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 36.027 -36.691 -44.307 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 35.329 -35.486 -44.670 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 36.199 -34.532 -45.489 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 37.261 -33.819 -44.654 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 38.659 -34.025 -45.224 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: -4.0 2.040 3.741 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 36.658 -37.291 -45.787 0.00 0.00 0.055 C ATOM 2 C UNL d 1 36.322 -36.293 -46.712 0.00 0.00 0.055 C ATOM 3 C UNL d 1 35.910 -37.414 -44.602 0.00 0.00 0.018 C ATOM 4 C UNL d 1 35.377 -35.320 -46.357 0.00 0.00 0.018 C ATOM 5 C UNL d 1 34.927 -36.477 -44.284 0.00 0.00 0.001 C ATOM 6 C UNL d 1 34.696 -35.403 -45.139 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 37.886 -38.122 -45.864 0.00 0.00 0.294 C ATOM 8 O UNL d 1 38.999 -37.666 -45.659 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 37.592 -39.313 -46.439 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 38.181 -40.508 -45.884 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 37.814 -40.765 -44.425 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 38.947 -40.500 -43.436 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 38.674 -39.359 -42.459 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 36.918 -36.212 -48.059 0.00 0.00 0.294 C ATOM 15 O UNL d 1 36.844 -37.104 -48.887 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 37.635 -35.063 -48.170 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 39.067 -35.185 -48.100 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 39.647 -34.528 -46.847 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 38.682 -33.549 -46.178 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 38.383 -33.946 -44.739 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: -4.0 2.407 5.828 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 37.238 -35.673 -45.704 0.00 0.00 0.055 C ATOM 2 C UNL d 1 36.853 -36.988 -45.997 0.00 0.00 0.055 C ATOM 3 C UNL d 1 36.442 -34.896 -44.842 0.00 0.00 0.018 C ATOM 4 C UNL d 1 35.592 -37.441 -45.583 0.00 0.00 0.018 C ATOM 5 C UNL d 1 35.217 -35.378 -44.383 0.00 0.00 0.001 C ATOM 6 C UNL d 1 34.770 -36.630 -44.794 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 38.335 -34.950 -46.397 0.00 0.00 0.294 C ATOM 8 O UNL d 1 39.511 -35.163 -46.161 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 37.822 -33.894 -47.074 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 37.242 -34.128 -48.374 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 35.866 -33.496 -48.568 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 34.702 -34.376 -48.117 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 34.696 -35.774 -48.731 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 37.717 -37.936 -46.726 0.00 0.00 0.294 C ATOM 15 O UNL d 1 37.636 -38.141 -47.925 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 38.507 -38.602 -45.844 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 38.281 -40.017 -45.712 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 37.513 -40.369 -44.438 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 37.745 -39.375 -43.300 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 39.032 -39.676 -42.543 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: -4.0 2.055 5.925 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 36.453 -36.196 -46.642 0.00 0.00 0.055 C ATOM 2 C UNL d 1 36.781 -37.221 -45.744 0.00 0.00 0.055 C ATOM 3 C UNL d 1 35.446 -35.274 -46.300 0.00 0.00 0.018 C ATOM 4 C UNL d 1 35.978 -37.424 -44.613 0.00 0.00 0.018 C ATOM 5 C UNL d 1 34.692 -35.447 -45.139 0.00 0.00 0.001 C ATOM 6 C UNL d 1 34.925 -36.550 -44.323 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 36.952 -36.117 -48.038 0.00 0.00 0.294 C ATOM 8 O UNL d 1 36.847 -37.042 -48.825 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 37.740 -35.022 -48.175 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 39.166 -35.178 -48.021 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 39.734 -34.522 -46.766 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 38.805 -33.500 -46.115 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 38.397 -33.843 -44.684 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 37.945 -38.108 -45.927 0.00 0.00 0.294 C ATOM 15 O UNL d 1 39.098 -37.761 -45.738 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 37.533 -39.298 -46.437 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 38.124 -40.484 -45.874 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 37.736 -40.689 -44.410 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 38.908 -40.508 -43.445 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 38.668 -39.354 -42.479 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: -3.9 2.120 5.090 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 37.525 -36.754 -45.431 0.00 0.00 0.055 C ATOM 2 C UNL d 1 36.556 -37.596 -44.869 0.00 0.00 0.055 C ATOM 3 C UNL d 1 37.341 -35.359 -45.381 0.00 0.00 0.018 C ATOM 4 C UNL d 1 35.338 -37.050 -44.441 0.00 0.00 0.018 C ATOM 5 C UNL d 1 36.150 -34.819 -44.894 0.00 0.00 0.001 C ATOM 6 C UNL d 1 35.130 -35.667 -44.471 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 38.659 -37.225 -46.266 0.00 0.00 0.294 C ATOM 8 O UNL d 1 39.820 -36.968 -45.999 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 38.185 -37.707 -47.441 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 38.243 -36.856 -48.605 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 36.898 -36.648 -49.295 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 36.079 -35.487 -48.736 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 34.716 -35.890 -48.178 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 36.753 -39.048 -44.701 0.00 0.00 0.294 C ATOM 15 O UNL d 1 36.678 -39.852 -45.614 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 36.911 -39.336 -43.383 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 38.220 -39.121 -42.825 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 39.190 -40.254 -43.161 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 40.273 -39.844 -44.158 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 40.113 -40.562 -45.492 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: -3.9 0.551 5.493 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 37.381 -37.998 -45.534 0.00 0.00 0.055 C ATOM 2 C UNL d 1 38.097 -38.770 -44.609 0.00 0.00 0.055 C ATOM 3 C UNL d 1 38.062 -37.404 -46.613 0.00 0.00 0.018 C ATOM 4 C UNL d 1 39.498 -38.781 -44.665 0.00 0.00 0.018 C ATOM 5 C UNL d 1 39.453 -37.473 -46.696 0.00 0.00 0.001 C ATOM 6 C UNL d 1 40.173 -38.119 -45.695 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 35.966 -37.583 -45.358 0.00 0.00 0.294 C ATOM 8 O UNL d 1 35.085 -37.912 -46.133 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 35.894 -36.612 -44.415 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 35.226 -35.377 -44.750 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 36.095 -34.385 -45.518 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 37.205 -33.748 -44.685 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 38.601 -34.294 -44.976 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 37.445 -39.585 -43.566 0.00 0.00 0.294 C ATOM 15 O UNL d 1 37.536 -39.355 -42.373 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 36.847 -40.662 -44.139 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 37.695 -41.779 -44.461 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 37.109 -42.656 -45.567 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 38.025 -42.784 -46.784 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 38.753 -41.479 -47.080 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: -3.9 1.660 4.323 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 38.268 -41.218 -44.666 0.00 0.00 0.055 C ATOM 2 C UNL d 1 39.135 -41.008 -45.747 0.00 0.00 0.055 C ATOM 3 C UNL d 1 37.379 -42.308 -44.694 0.00 0.00 0.018 C ATOM 4 C UNL d 1 38.970 -41.769 -46.914 0.00 0.00 0.018 C ATOM 5 C UNL d 1 37.266 -43.100 -45.836 0.00 0.00 0.001 C ATOM 6 C UNL d 1 38.026 -42.799 -46.963 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 38.069 -40.251 -43.556 0.00 0.00 0.294 C ATOM 8 O UNL d 1 38.850 -40.152 -42.625 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 36.813 -39.745 -43.618 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 36.648 -38.366 -44.011 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 36.176 -38.179 -45.451 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 35.137 -37.076 -45.633 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 34.991 -36.146 -44.431 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 40.227 -40.017 -45.723 0.00 0.00 0.294 C ATOM 15 O UNL d 1 41.265 -40.168 -45.103 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 39.839 -38.898 -46.389 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 39.892 -37.658 -45.659 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 39.254 -36.501 -46.428 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 38.619 -35.450 -45.518 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 38.038 -34.290 -46.316 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: -3.9 2.106 5.800 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 38.204 -38.277 -45.321 0.00 0.00 0.055 C ATOM 2 C UNL d 1 39.554 -38.541 -45.055 0.00 0.00 0.055 C ATOM 3 C UNL d 1 37.235 -38.590 -44.349 0.00 0.00 0.018 C ATOM 4 C UNL d 1 39.897 -39.281 -43.915 0.00 0.00 0.018 C ATOM 5 C UNL d 1 37.593 -39.272 -43.186 0.00 0.00 0.001 C ATOM 6 C UNL d 1 38.915 -39.662 -42.994 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 37.678 -37.867 -46.647 0.00 0.00 0.294 C ATOM 8 O UNL d 1 37.667 -38.618 -47.608 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 37.494 -36.524 -46.666 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 36.209 -36.013 -47.079 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 35.677 -34.881 -46.205 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 35.696 -35.181 -44.708 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 34.656 -36.205 -44.259 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 40.651 -38.072 -45.923 0.00 0.00 0.294 C ATOM 15 O UNL d 1 40.790 -36.912 -46.272 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 41.382 -39.136 -46.346 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 40.876 -39.859 -47.483 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 40.561 -41.318 -47.153 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 39.099 -41.690 -47.400 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 38.344 -41.903 -46.094 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: -3.9 2.490 4.318 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 36.837 -36.927 -46.117 0.00 0.00 0.055 C ATOM 2 C UNL d 1 37.196 -35.602 -45.833 0.00 0.00 0.055 C ATOM 3 C UNL d 1 35.621 -37.434 -45.623 0.00 0.00 0.018 C ATOM 4 C UNL d 1 36.436 -34.869 -44.910 0.00 0.00 0.018 C ATOM 5 C UNL d 1 34.837 -36.674 -44.754 0.00 0.00 0.001 C ATOM 6 C UNL d 1 35.271 -35.412 -44.359 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 37.743 -37.922 -46.744 0.00 0.00 0.294 C ATOM 8 O UNL d 1 37.627 -38.274 -47.905 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 38.482 -38.528 -45.783 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 38.359 -39.957 -45.623 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 37.485 -40.380 -44.445 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 37.523 -39.421 -43.258 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 38.817 -39.471 -42.450 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 38.346 -34.927 -46.464 0.00 0.00 0.294 C ATOM 15 O UNL d 1 39.496 -35.048 -46.080 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 37.903 -34.088 -47.437 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 37.752 -34.647 -48.755 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 36.408 -34.289 -49.389 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 35.267 -35.201 -48.940 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 34.312 -34.485 -47.994 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