MODEL 1 REMARK VINA RESULT: -6.5 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 -2.514 -1.362 1.764 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -3.329 -1.038 2.860 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -1.404 -2.201 1.939 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -2.976 -1.507 4.134 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -1.074 -2.676 3.209 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -1.850 -2.319 4.309 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -4.543 -0.193 2.758 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -4.508 0.970 2.385 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -5.628 -0.873 3.193 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -6.155 -1.860 2.292 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -5.736 -3.213 2.797 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -5.941 -3.557 4.139 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -5.353 -4.704 4.668 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -4.568 -5.520 3.857 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -4.410 -5.221 2.505 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -4.999 -4.074 1.973 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 -2.697 -0.774 0.416 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -2.241 0.301 0.076 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -3.563 -1.558 -0.262 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -3.092 -2.200 -1.455 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -4.301 -2.463 -2.347 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -5.477 -3.002 -1.529 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -6.726 -2.152 -1.675 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: -6.2 1.726 5.193 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 -5.550 -3.047 0.073 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -4.665 -3.245 -0.999 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -5.891 -4.121 0.908 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -4.188 -4.538 -1.259 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -5.394 -5.399 0.650 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -4.555 -5.612 -0.441 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -4.220 -2.160 -1.906 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -4.607 -2.065 -3.061 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -3.307 -1.375 -1.289 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -2.007 -1.955 -1.095 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -1.767 -2.061 0.385 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -1.393 -3.287 0.950 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -1.394 -3.452 2.333 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -1.758 -2.392 3.160 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -2.070 -1.150 2.610 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -2.067 -0.982 1.226 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 -6.247 -1.763 0.322 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -7.181 -1.357 -0.343 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -5.563 -1.102 1.281 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -6.236 -0.837 2.520 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -5.363 -1.382 3.646 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -5.973 -2.650 4.247 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -4.931 -3.712 4.550 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: -6.2 1.676 4.105 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 -6.340 -1.964 1.958 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -5.258 -1.335 2.593 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -6.972 -3.058 2.567 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -4.781 -1.858 3.804 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -6.499 -3.557 3.781 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -5.395 -2.968 4.393 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -4.559 -0.150 2.041 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -4.786 0.988 2.421 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -3.720 -0.521 1.045 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -2.330 -0.225 1.251 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -1.573 -1.524 1.207 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -1.101 -2.020 -0.014 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -0.607 -3.321 -0.100 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -0.572 -4.128 1.035 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -0.981 -3.621 2.268 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -1.473 -2.319 2.356 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 -6.804 -1.601 0.597 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -7.362 -0.555 0.326 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -6.634 -2.680 -0.197 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -5.643 -2.600 -1.232 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -4.417 -3.373 -0.759 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -4.819 -4.720 -0.154 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -4.168 -4.972 1.194 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: -6.2 1.995 4.375 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 -5.507 -2.627 0.410 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -5.446 -3.761 1.235 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -4.613 -2.490 -0.662 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -4.439 -4.711 1.013 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -3.627 -3.453 -0.883 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -3.530 -4.556 -0.038 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -6.376 -4.005 2.363 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -7.523 -4.394 2.201 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -5.790 -3.673 3.537 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -5.559 -4.756 4.452 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.121 -4.690 4.887 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -3.422 -3.478 4.819 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -2.040 -3.454 4.997 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -1.351 -4.638 5.253 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -2.046 -5.838 5.386 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -3.429 -5.865 5.211 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 -6.414 -1.484 0.669 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -7.562 -1.424 0.273 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -5.691 -0.509 1.261 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -5.712 -0.436 2.693 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -4.265 -0.381 3.175 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -3.301 -0.230 1.996 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -2.275 -1.347 1.934 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: -6.2 1.579 4.483 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 -2.083 -1.950 -0.743 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -3.005 -2.564 -1.604 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -0.736 -2.341 -0.762 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -2.574 -3.615 -2.427 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -0.316 -3.375 -1.600 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -1.236 -4.022 -2.421 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -4.436 -2.186 -1.677 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -4.853 -1.321 -2.432 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -5.154 -2.878 -0.761 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -6.187 -2.143 -0.085 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -6.005 -2.351 1.393 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -6.106 -1.265 2.272 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -5.715 -1.400 3.602 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -5.232 -2.623 4.065 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -5.189 -3.725 3.214 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -5.582 -3.593 1.883 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 -2.472 -0.959 0.289 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -2.415 0.245 0.129 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -2.730 -1.632 1.431 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -2.049 -1.215 2.622 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -1.348 -2.438 3.205 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -1.748 -2.653 4.667 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -1.586 -4.095 5.111 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: -6.2 1.226 3.865 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 -3.382 -0.932 2.578 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -2.349 -1.318 1.710 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -3.391 -1.387 3.905 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -1.373 -2.215 2.168 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -2.403 -2.264 4.354 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -1.403 -2.690 3.483 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -2.241 -0.853 0.306 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -2.175 0.329 0.005 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -2.295 -1.905 -0.544 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -3.464 -1.983 -1.375 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.283 -3.153 -0.907 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -3.697 -4.148 -0.113 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -4.374 -5.341 0.131 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -5.643 -5.543 -0.407 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -6.260 -4.534 -1.144 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -5.586 -3.338 -1.387 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 -4.553 -0.135 2.141 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -4.749 1.020 2.467 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -5.390 -0.962 1.478 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -6.633 -1.302 2.108 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -6.729 -2.824 2.150 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -6.446 -3.351 3.559 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -5.442 -4.488 3.566 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: -6.2 1.778 4.023 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 -5.738 -3.191 -0.817 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -6.022 -2.792 0.498 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -5.829 -4.544 -1.175 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -6.328 -3.770 1.456 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -6.153 -5.505 -0.216 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -6.388 -5.121 1.101 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -5.989 -1.381 0.952 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -6.955 -0.638 0.868 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -4.750 -1.055 1.386 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -4.675 -0.473 2.697 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -3.871 -1.399 3.566 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -2.473 -1.303 3.590 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -1.712 -2.295 4.204 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -2.342 -3.382 4.807 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -3.733 -3.453 4.844 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -4.497 -2.461 4.232 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 -5.232 -2.262 -1.855 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -5.901 -1.382 -2.363 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -3.999 -2.677 -2.215 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -2.885 -2.219 -1.436 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -2.206 -3.446 -0.835 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -2.298 -3.429 0.693 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -2.693 -4.776 1.268 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: -6.1 2.079 4.138 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 -4.645 -2.791 -0.046 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -4.241 -3.644 0.993 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -3.696 -2.018 -0.730 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -2.892 -3.658 1.377 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -2.353 -2.056 -0.350 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -1.953 -2.863 0.711 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -5.171 -4.523 1.741 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -5.516 -5.621 1.330 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -5.604 -3.903 2.863 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -5.482 -4.652 4.083 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -4.095 -4.430 4.620 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -3.622 -3.128 4.825 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -2.274 -2.906 5.099 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -1.394 -3.984 5.182 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -1.868 -5.287 5.043 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -3.217 -5.511 4.771 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 -6.066 -2.570 -0.406 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -6.715 -3.323 -1.107 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -6.420 -1.346 0.043 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -7.183 -1.273 1.255 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -6.613 -0.133 2.093 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -5.434 -0.615 2.943 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -4.101 -0.093 2.440 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: -6.1 1.616 4.273 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 -4.917 -1.411 2.589 0.00 0.00 0.055 A ATOM 2 C UNL d 1 -6.132 -1.934 2.119 0.00 0.00 0.055 A ATOM 3 C UNL d 1 -4.304 -1.967 3.721 0.00 0.00 0.018 A ATOM 4 C UNL d 1 -6.751 -2.969 2.836 0.00 0.00 0.018 A ATOM 5 C UNL d 1 -4.922 -3.009 4.414 0.00 0.00 0.001 A ATOM 6 C UNL d 1 -6.151 -3.500 3.982 0.00 0.00 0.001 A ENDROOT BRANCH 2 7 ATOM 7 C UNL d 1 -6.827 -1.433 0.909 0.00 0.00 0.294 C ATOM 8 O UNL d 1 -7.280 -0.301 0.829 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 -6.931 -2.416 -0.015 0.00 0.00 -0.313 OA BRANCH 9 10 ATOM 10 C UNL d 1 -6.366 -2.129 -1.305 0.00 0.00 0.217 C BRANCH 10 11 ATOM 11 C UNL d 1 -5.201 -3.056 -1.513 0.00 0.00 -0.034 A ATOM 12 C UNL d 1 -4.068 -2.615 -2.208 0.00 0.00 0.009 A ATOM 13 C UNL d 1 -3.090 -3.524 -2.605 0.00 0.00 0.001 A ATOM 14 C UNL d 1 -3.232 -4.876 -2.300 0.00 0.00 0.000 A ATOM 15 C UNL d 1 -4.324 -5.315 -1.553 0.00 0.00 0.001 A ATOM 16 C UNL d 1 -5.303 -4.406 -1.153 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 -4.276 -0.206 2.010 0.00 0.00 0.294 C ATOM 18 O UNL d 1 -4.489 0.928 2.394 0.00 0.00 -0.259 OA BRANCH 17 19 ATOM 19 O UNL d 1 -3.572 -0.595 0.925 0.00 0.00 -0.317 OA BRANCH 19 20 ATOM 20 C UNL d 1 -2.141 -0.512 0.990 0.00 0.00 0.179 C BRANCH 20 21 ATOM 21 C UNL d 1 -1.576 -1.796 0.391 0.00 0.00 0.026 C BRANCH 21 22 ATOM 22 C UNL d 1 -1.433 -2.882 1.460 0.00 0.00 -0.002 C ATOM 23 C UNL d 1 -2.458 -3.991 1.306 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