MODEL 1 REMARK VINA RESULT: -4.5 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 18.263 -29.821 -3.342 0.00 0.00 0.055 A ATOM 2 C UNL d 1 18.540 -31.019 -2.665 0.00 0.00 0.055 A ATOM 3 C UNL d 1 17.709 -28.735 -2.648 0.00 0.00 0.018 A ATOM 4 C UNL d 1 18.189 -31.134 -1.312 0.00 0.00 0.018 A ATOM 5 C UNL d 1 17.382 -28.856 -1.297 0.00 0.00 0.001 A ATOM 6 C UNL d 1 17.608 -30.059 -0.632 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 19.161 -32.200 -3.310 0.00 0.00 0.294 C ATOM 8 O UNL d 1 18.510 -33.156 -3.704 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 20.508 -32.075 -3.323 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 21.232 -32.982 -2.476 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 21.490 -32.284 -1.169 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 21.157 -32.909 0.039 0.00 0.00 0.009 A ATOM 13 C UNL d 1 21.175 -32.188 1.231 0.00 0.00 0.001 A ATOM 14 C UNL d 1 21.536 -30.843 1.225 0.00 0.00 0.000 A ATOM 15 C UNL d 1 21.930 -30.229 0.037 0.00 0.00 0.001 A ATOM 16 C UNL d 1 21.915 -30.949 -1.156 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 18.429 -29.660 -4.806 0.00 0.00 0.294 C ATOM 18 O UNL d 1 19.507 -29.579 -5.363 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 17.204 -29.468 -5.340 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 16.334 -30.604 -5.445 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 14.942 -30.162 -5.004 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 14.659 -30.602 -3.565 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 15.091 -32.032 -3.297 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: -4.4 2.090 5.289 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 21.179 -31.525 1.136 0.00 0.00 0.055 A ATOM 2 C UNL d 1 21.226 -32.681 0.342 0.00 0.00 0.055 A ATOM 3 C UNL d 1 20.933 -31.628 2.513 0.00 0.00 0.018 A ATOM 4 C UNL d 1 20.957 -33.924 0.932 0.00 0.00 0.018 A ATOM 5 C UNL d 1 20.685 -32.874 3.091 0.00 0.00 0.001 A ATOM 6 C UNL d 1 20.682 -34.020 2.300 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 21.519 -32.666 -1.111 0.00 0.00 0.294 C ATOM 8 O UNL d 1 22.651 -32.553 -1.556 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 20.369 -32.724 -1.823 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 20.505 -32.603 -3.248 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 19.342 -31.795 -3.753 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 18.060 -32.357 -3.790 0.00 0.00 0.009 A ATOM 13 C UNL d 1 17.028 -31.708 -4.464 0.00 0.00 0.001 A ATOM 14 C UNL d 1 17.268 -30.488 -5.095 0.00 0.00 0.000 A ATOM 15 C UNL d 1 18.524 -29.891 -5.009 0.00 0.00 0.001 A ATOM 16 C UNL d 1 19.557 -30.538 -4.333 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 21.271 -30.154 0.579 0.00 0.00 0.294 C ATOM 18 O UNL d 1 22.320 -29.590 0.332 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 20.026 -29.632 0.559 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 19.338 -29.590 -0.699 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 18.083 -30.448 -0.569 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 16.892 -29.784 -1.264 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 17.250 -28.447 -1.886 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: -4.3 1.754 3.492 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 17.217 -30.436 -3.689 0.00 0.00 0.055 A ATOM 2 C UNL d 1 16.850 -30.393 -2.335 0.00 0.00 0.055 A ATOM 3 C UNL d 1 16.461 -31.191 -4.598 0.00 0.00 0.018 A ATOM 4 C UNL d 1 15.765 -31.168 -1.899 0.00 0.00 0.018 A ATOM 5 C UNL d 1 15.373 -31.943 -4.153 0.00 0.00 0.001 A ATOM 6 C UNL d 1 15.033 -31.944 -2.803 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 17.567 -29.590 -1.316 0.00 0.00 0.294 C ATOM 8 O UNL d 1 17.416 -28.383 -1.200 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 18.425 -30.371 -0.619 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 19.622 -29.730 -0.152 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 20.696 -30.777 -0.054 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 21.736 -30.805 -0.991 0.00 0.00 0.009 A ATOM 13 C UNL d 1 22.599 -31.898 -1.049 0.00 0.00 0.001 A ATOM 14 C UNL d 1 22.435 -32.961 -0.165 0.00 0.00 0.000 A ATOM 15 C UNL d 1 21.443 -32.913 0.813 0.00 0.00 0.001 A ATOM 16 C UNL d 1 20.580 -31.820 0.874 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 18.447 -29.799 -4.216 0.00 0.00 0.294 C ATOM 18 O UNL d 1 18.450 -28.829 -4.949 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 19.496 -30.574 -3.865 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 19.706 -31.788 -4.600 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 20.093 -32.873 -3.600 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 18.873 -33.703 -3.193 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 18.609 -33.659 -1.700 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: -4.2 2.241 5.612 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 21.254 -32.594 0.542 0.00 0.00 0.055 A ATOM 2 C UNL d 1 20.955 -31.370 1.160 0.00 0.00 0.055 A ATOM 3 C UNL d 1 21.158 -33.789 1.269 0.00 0.00 0.018 A ATOM 4 C UNL d 1 20.628 -31.357 2.524 0.00 0.00 0.018 A ATOM 5 C UNL d 1 20.813 -33.764 2.622 0.00 0.00 0.001 A ATOM 6 C UNL d 1 20.563 -32.548 3.253 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 20.992 -30.065 0.457 0.00 0.00 0.294 C ATOM 8 O UNL d 1 22.030 -29.454 0.254 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 19.738 -29.657 0.155 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 18.772 -30.698 -0.061 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 17.731 -30.169 -1.008 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 16.825 -31.047 -1.617 0.00 0.00 0.009 A ATOM 13 C UNL d 1 16.015 -30.607 -2.662 0.00 0.00 0.001 A ATOM 14 C UNL d 1 16.097 -29.285 -3.096 0.00 0.00 0.000 A ATOM 15 C UNL d 1 16.949 -28.389 -2.453 0.00 0.00 0.001 A ATOM 16 C UNL d 1 17.758 -28.826 -1.406 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 21.781 -32.697 -0.839 0.00 0.00 0.294 C ATOM 18 O UNL d 1 22.891 -32.329 -1.173 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 20.772 -33.109 -1.636 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 20.825 -32.752 -3.024 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 20.180 -31.378 -3.173 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 19.302 -31.319 -4.426 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 19.247 -29.930 -5.034 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 1.984 3.086 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 17.678 -32.171 -4.284 0.00 0.00 0.055 A ATOM 2 C UNL d 1 18.811 -32.229 -3.459 0.00 0.00 0.055 A ATOM 3 C UNL d 1 17.533 -31.125 -5.206 0.00 0.00 0.018 A ATOM 4 C UNL d 1 19.754 -31.192 -3.523 0.00 0.00 0.018 A ATOM 5 C UNL d 1 18.489 -30.109 -5.274 0.00 0.00 0.001 A ATOM 6 C UNL d 1 19.591 -30.134 -4.423 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 19.063 -33.318 -2.486 0.00 0.00 0.294 C ATOM 8 O UNL d 1 19.471 -34.420 -2.820 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 18.714 -32.926 -1.239 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 19.669 -33.202 -0.202 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 20.486 -31.958 0.013 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 19.859 -30.762 0.386 0.00 0.00 0.009 A ATOM 13 C UNL d 1 20.566 -29.562 0.361 0.00 0.00 0.001 A ATOM 14 C UNL d 1 21.905 -29.551 -0.024 0.00 0.00 0.000 A ATOM 15 C UNL d 1 22.554 -30.744 -0.335 0.00 0.00 0.001 A ATOM 16 C UNL d 1 21.850 -31.946 -0.309 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 16.541 -33.116 -4.167 0.00 0.00 0.294 C ATOM 18 O UNL d 1 16.573 -34.268 -4.553 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 15.473 -32.422 -3.718 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 15.423 -32.100 -2.321 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 15.494 -30.582 -2.193 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 16.623 -30.165 -1.248 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 17.315 -28.889 -1.693 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 1.843 5.813 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 21.016 -33.348 -1.006 0.00 0.00 0.055 A ATOM 2 C UNL d 1 21.371 -33.219 -2.358 0.00 0.00 0.055 A ATOM 3 C UNL d 1 21.991 -33.677 -0.053 0.00 0.00 0.018 A ATOM 4 C UNL d 1 22.691 -33.491 -2.745 0.00 0.00 0.018 A ATOM 5 C UNL d 1 23.306 -33.927 -0.449 0.00 0.00 0.001 A ATOM 6 C UNL d 1 23.653 -33.849 -1.796 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 20.414 -32.836 -3.423 0.00 0.00 0.294 C ATOM 8 O UNL d 1 19.878 -33.654 -4.156 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 20.296 -31.489 -3.488 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 19.174 -30.991 -4.235 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 18.101 -30.611 -3.253 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 18.219 -29.434 -2.504 0.00 0.00 0.009 A ATOM 13 C UNL d 1 17.358 -29.191 -1.436 0.00 0.00 0.001 A ATOM 14 C UNL d 1 16.367 -30.117 -1.117 0.00 0.00 0.000 A ATOM 15 C UNL d 1 16.201 -31.260 -1.896 0.00 0.00 0.001 A ATOM 16 C UNL d 1 17.060 -31.504 -2.967 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 19.618 -33.257 -0.522 0.00 0.00 0.294 C ATOM 18 O UNL d 1 18.846 -34.197 -0.495 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 19.347 -31.955 -0.287 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 19.743 -31.407 0.979 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 20.229 -29.983 0.734 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 21.301 -29.951 -0.358 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 22.706 -30.091 0.199 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 2.034 5.608 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 21.170 -32.313 0.564 0.00 0.00 0.055 A ATOM 2 C UNL d 1 20.559 -31.146 1.049 0.00 0.00 0.055 A ATOM 3 C UNL d 1 21.279 -33.443 1.387 0.00 0.00 0.018 A ATOM 4 C UNL d 1 20.125 -31.108 2.382 0.00 0.00 0.018 A ATOM 5 C UNL d 1 20.826 -33.398 2.706 0.00 0.00 0.001 A ATOM 6 C UNL d 1 20.263 -32.228 3.209 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 20.367 -29.922 0.235 0.00 0.00 0.294 C ATOM 8 O UNL d 1 20.916 -28.862 0.496 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 19.470 -30.149 -0.753 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 18.404 -29.193 -0.867 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 17.442 -29.701 -1.905 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 16.321 -30.446 -1.517 0.00 0.00 0.009 A ATOM 13 C UNL d 1 15.556 -31.113 -2.473 0.00 0.00 0.001 A ATOM 14 C UNL d 1 15.899 -31.028 -3.820 0.00 0.00 0.000 A ATOM 15 C UNL d 1 16.975 -30.237 -4.221 0.00 0.00 0.001 A ATOM 16 C UNL d 1 17.740 -29.568 -3.267 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 21.820 -32.394 -0.766 0.00 0.00 0.294 C ATOM 18 O UNL d 1 22.814 -31.766 -1.077 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 21.030 -33.142 -1.566 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 20.662 -32.599 -2.841 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 19.227 -33.030 -3.131 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 18.505 -33.430 -1.842 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 17.312 -34.332 -2.099 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 1.451 5.831 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 18.298 -31.150 -1.811 0.00 0.00 0.055 A ATOM 2 C UNL d 1 18.376 -30.774 -3.161 0.00 0.00 0.055 A ATOM 3 C UNL d 1 17.698 -30.292 -0.877 0.00 0.00 0.018 A ATOM 4 C UNL d 1 17.912 -29.507 -3.544 0.00 0.00 0.018 A ATOM 5 C UNL d 1 17.223 -29.041 -1.275 0.00 0.00 0.001 A ATOM 6 C UNL d 1 17.343 -28.642 -2.604 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 18.956 -31.636 -4.219 0.00 0.00 0.294 C ATOM 8 O UNL d 1 20.111 -32.032 -4.189 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 18.054 -31.838 -5.208 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 17.265 -33.034 -5.104 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 15.991 -32.683 -4.387 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 15.223 -31.592 -4.813 0.00 0.00 0.009 A ATOM 13 C UNL d 1 14.176 -31.120 -4.025 0.00 0.00 0.001 A ATOM 14 C UNL d 1 13.882 -31.742 -2.813 0.00 0.00 0.000 A ATOM 15 C UNL d 1 14.600 -32.868 -2.412 0.00 0.00 0.001 A ATOM 16 C UNL d 1 15.646 -33.343 -3.200 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 18.918 -32.385 -1.276 0.00 0.00 0.294 C ATOM 18 O UNL d 1 18.335 -33.447 -1.169 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 20.142 -32.062 -0.807 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 20.413 -32.304 0.581 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 20.702 -30.958 1.237 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 21.187 -29.938 0.204 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 22.700 -29.853 0.133 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 1.897 6.098 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 18.927 -30.857 -2.308 0.00 0.00 0.055 A ATOM 2 C UNL d 1 18.340 -30.326 -3.466 0.00 0.00 0.055 A ATOM 3 C UNL d 1 19.895 -31.867 -2.411 0.00 0.00 0.018 A ATOM 4 C UNL d 1 18.684 -30.866 -4.714 0.00 0.00 0.018 A ATOM 5 C UNL d 1 20.242 -32.383 -3.660 0.00 0.00 0.001 A ATOM 6 C UNL d 1 19.628 -31.894 -4.810 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 17.340 -29.231 -3.451 0.00 0.00 0.294 C ATOM 8 O UNL d 1 17.542 -28.160 -2.900 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 16.198 -29.628 -4.060 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 15.285 -30.387 -3.252 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 15.449 -31.838 -3.613 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 15.787 -32.773 -2.626 0.00 0.00 0.009 A ATOM 13 C UNL d 1 16.165 -34.065 -2.984 0.00 0.00 0.001 A ATOM 14 C UNL d 1 16.196 -34.434 -4.328 0.00 0.00 0.000 A ATOM 15 C UNL d 1 15.800 -33.530 -5.311 0.00 0.00 0.001 A ATOM 16 C UNL d 1 15.420 -32.237 -4.955 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 18.501 -30.482 -0.938 0.00 0.00 0.294 C ATOM 18 O UNL d 1 17.469 -30.862 -0.419 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 19.367 -29.553 -0.477 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 20.277 -29.943 0.561 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 21.691 -29.648 0.071 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 22.552 -30.913 0.090 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 21.822 -32.107 0.676 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