MODEL 1 REMARK VINA RESULT: -7.3 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 4.392 3.968 3.370 0.00 0.00 0.055 C ATOM 2 C UNL d 1 4.784 2.623 3.389 0.00 0.00 0.055 C ATOM 3 C UNL d 1 5.017 4.857 2.476 0.00 0.00 0.018 C ATOM 4 C UNL d 1 5.915 2.228 2.660 0.00 0.00 0.018 C ATOM 5 C UNL d 1 6.103 4.440 1.705 0.00 0.00 0.001 C ATOM 6 C UNL d 1 6.582 3.140 1.836 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 3.489 4.590 4.372 0.00 0.00 0.294 C ATOM 8 O UNL d 1 3.808 4.733 5.540 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 2.242 4.695 3.853 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 1.578 5.975 3.917 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 0.120 5.901 4.363 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 -0.169 6.608 5.684 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 1.010 6.637 6.653 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 4.059 1.584 4.146 0.00 0.00 0.294 C ATOM 15 O UNL d 1 2.858 1.397 4.058 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 4.911 0.976 5.012 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 5.452 1.791 6.068 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 6.966 1.632 6.208 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 7.754 2.769 5.559 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 8.975 2.252 4.808 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: -7.2 1.879 6.141 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 5.044 3.071 3.898 0.00 0.00 0.055 C ATOM 2 C UNL d 1 3.784 3.464 3.427 0.00 0.00 0.055 C ATOM 3 C UNL d 1 5.256 1.731 4.270 0.00 0.00 0.018 C ATOM 4 C UNL d 1 2.710 2.566 3.514 0.00 0.00 0.018 C ATOM 5 C UNL d 1 4.195 0.826 4.294 0.00 0.00 0.001 C ATOM 6 C UNL d 1 2.913 1.257 3.964 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 6.142 4.014 4.230 0.00 0.00 0.294 C ATOM 8 O UNL d 1 6.098 4.757 5.196 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 7.001 4.095 3.185 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 8.391 3.780 3.413 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 8.727 2.298 3.271 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 9.106 1.612 4.581 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 8.720 2.394 5.835 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 3.523 4.789 2.835 0.00 0.00 0.294 C ATOM 15 O UNL d 1 4.401 5.565 2.499 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 2.186 5.033 2.837 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 1.742 6.201 3.551 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 2.075 6.134 5.042 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 0.914 6.564 5.938 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 -0.424 6.459 5.217 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: -7.2 0.116 5.749 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 4.870 2.643 3.519 0.00 0.00 0.055 C ATOM 2 C UNL d 1 4.471 3.987 3.504 0.00 0.00 0.055 C ATOM 3 C UNL d 1 5.949 2.234 2.714 0.00 0.00 0.018 C ATOM 4 C UNL d 1 5.024 4.855 2.552 0.00 0.00 0.018 C ATOM 5 C UNL d 1 6.537 3.122 1.813 0.00 0.00 0.001 C ATOM 6 C UNL d 1 6.041 4.418 1.697 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 4.108 1.553 4.179 0.00 0.00 0.294 C ATOM 8 O UNL d 1 2.910 1.398 4.014 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 4.873 0.986 5.143 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 5.556 1.851 6.074 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 7.049 1.568 6.212 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 7.951 2.686 5.696 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 9.001 2.232 4.684 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 3.487 4.544 4.451 0.00 0.00 0.294 C ATOM 15 O UNL d 1 3.719 4.741 5.631 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 2.287 4.684 3.829 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 1.641 5.965 3.947 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 0.176 5.842 4.366 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 -0.177 6.698 5.582 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 0.910 6.638 6.648 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: -7.0 1.906 2.924 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 3.791 3.472 3.553 0.00 0.00 0.055 C ATOM 2 C UNL d 1 5.040 3.092 4.063 0.00 0.00 0.055 C ATOM 3 C UNL d 1 2.731 2.547 3.560 0.00 0.00 0.018 C ATOM 4 C UNL d 1 5.265 1.747 4.393 0.00 0.00 0.018 C ATOM 5 C UNL d 1 2.948 1.225 3.950 0.00 0.00 0.001 C ATOM 6 C UNL d 1 4.226 0.814 4.318 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 3.541 4.734 2.810 0.00 0.00 0.294 C ATOM 8 O UNL d 1 4.436 5.506 2.511 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 2.210 4.986 2.783 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 1.718 6.151 3.477 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 2.080 6.195 4.959 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 0.901 6.482 5.886 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 -0.457 6.500 5.188 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 6.146 4.045 4.276 0.00 0.00 0.294 C ATOM 15 O UNL d 1 6.204 4.814 5.220 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 6.995 3.999 3.217 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 8.382 3.748 3.509 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 8.769 2.286 3.285 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 9.104 1.546 4.580 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 8.773 2.383 5.809 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: -7.0 1.854 5.998 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 4.689 3.233 3.225 0.00 0.00 0.055 C ATOM 2 C UNL d 1 3.341 3.496 3.508 0.00 0.00 0.055 C ATOM 3 C UNL d 1 5.142 1.901 3.199 0.00 0.00 0.018 C ATOM 4 C UNL d 1 2.516 2.450 3.945 0.00 0.00 0.018 C ATOM 5 C UNL d 1 4.296 0.858 3.574 0.00 0.00 0.001 C ATOM 6 C UNL d 1 2.999 1.138 3.995 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 5.743 4.275 3.142 0.00 0.00 0.294 C ATOM 8 O UNL d 1 6.246 4.617 2.085 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 6.209 4.547 4.386 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 7.601 4.289 4.669 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 7.855 2.984 5.418 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 8.882 2.069 4.754 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 8.900 2.147 3.229 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 2.736 4.834 3.367 0.00 0.00 0.294 C ATOM 15 O UNL d 1 2.200 5.231 2.347 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 2.975 5.561 4.489 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 1.832 6.157 5.130 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 1.968 6.189 6.653 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 0.739 6.763 7.356 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 0.571 6.187 8.756 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: -7.0 1.804 5.239 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 7.915 2.724 3.920 0.00 0.00 0.055 C ATOM 2 C UNL d 1 7.116 3.609 3.181 0.00 0.00 0.055 C ATOM 3 C UNL d 1 9.024 2.116 3.303 0.00 0.00 0.018 C ATOM 4 C UNL d 1 7.320 3.725 1.799 0.00 0.00 0.018 C ATOM 5 C UNL d 1 9.257 2.286 1.938 0.00 0.00 0.001 C ATOM 6 C UNL d 1 8.376 3.050 1.178 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 7.566 2.213 5.269 0.00 0.00 0.294 C ATOM 8 O UNL d 1 8.266 2.416 6.247 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 6.560 1.311 5.165 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 5.399 1.478 6.006 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 4.159 1.971 5.266 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 3.707 1.065 4.123 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 4.251 1.465 2.752 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 6.059 4.437 3.791 0.00 0.00 0.294 C ATOM 15 O UNL d 1 6.047 4.764 4.965 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 5.079 4.666 2.878 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 4.037 5.582 3.262 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 2.646 4.958 3.161 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 1.589 5.706 3.972 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 2.143 6.197 5.304 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: -7.0 1.840 3.080 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 4.273 3.409 3.744 0.00 0.00 0.055 C ATOM 2 C UNL d 1 5.320 2.861 4.497 0.00 0.00 0.055 C ATOM 3 C UNL d 1 3.119 2.641 3.503 0.00 0.00 0.018 C ATOM 4 C UNL d 1 5.283 1.501 4.834 0.00 0.00 0.018 C ATOM 5 C UNL d 1 3.064 1.304 3.897 0.00 0.00 0.001 C ATOM 6 C UNL d 1 4.165 0.721 4.518 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 4.363 4.689 2.996 0.00 0.00 0.294 C ATOM 8 O UNL d 1 5.180 4.875 2.111 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 3.621 5.633 3.625 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 2.270 5.861 3.169 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 1.229 5.875 4.284 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 1.763 6.341 5.637 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 0.683 6.786 6.620 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 6.475 3.652 4.963 0.00 0.00 0.294 C ATOM 15 O UNL d 1 6.449 4.860 5.122 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 7.564 2.847 5.066 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 8.644 3.096 4.147 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 8.874 1.929 3.188 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 8.271 2.158 1.802 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 8.204 3.640 1.455 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: -6.9 1.949 2.896 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 3.801 3.529 3.924 0.00 0.00 0.055 C ATOM 2 C UNL d 1 5.068 3.202 3.421 0.00 0.00 0.055 C ATOM 3 C UNL d 1 2.906 2.498 4.264 0.00 0.00 0.018 C ATOM 4 C UNL d 1 5.350 1.870 3.087 0.00 0.00 0.018 C ATOM 5 C UNL d 1 3.219 1.168 3.986 0.00 0.00 0.001 C ATOM 6 C UNL d 1 4.420 0.859 3.352 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 3.240 4.904 3.945 0.00 0.00 0.294 C ATOM 8 O UNL d 1 2.992 5.525 2.926 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 3.320 5.406 5.201 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 2.235 6.228 5.682 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 1.980 6.112 7.182 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 0.599 6.590 7.623 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 0.156 6.061 8.985 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 6.137 4.200 3.223 0.00 0.00 0.294 C ATOM 15 O UNL d 1 6.513 4.581 2.128 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 6.687 4.519 4.423 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 8.060 4.136 4.629 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 8.192 2.900 5.518 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 8.855 1.717 4.812 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 9.102 2.008 3.338 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: -6.9 1.819 3.217 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 7.088 3.521 3.125 0.00 0.00 0.055 C ATOM 2 C UNL d 1 7.878 2.595 3.820 0.00 0.00 0.055 C ATOM 3 C UNL d 1 7.327 3.743 1.756 0.00 0.00 0.018 C ATOM 4 C UNL d 1 9.008 2.051 3.192 0.00 0.00 0.018 C ATOM 5 C UNL d 1 8.417 3.148 1.122 0.00 0.00 0.001 C ATOM 6 C UNL d 1 9.286 2.342 1.853 0.00 0.00 0.001 C ENDROOT BRANCH 1 7 ATOM 7 C UNL d 1 6.128 4.451 3.771 0.00 0.00 0.294 C ATOM 8 O UNL d 1 6.179 4.725 4.958 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O UNL d 1 5.095 4.694 2.927 0.00 0.00 -0.317 OA BRANCH 9 10 ATOM 10 C UNL d 1 4.038 5.571 3.370 0.00 0.00 0.179 C BRANCH 10 11 ATOM 11 C UNL d 1 2.633 5.061 3.063 0.00 0.00 0.026 C BRANCH 11 12 ATOM 12 C UNL d 1 1.541 5.657 3.949 0.00 0.00 -0.002 C ATOM 13 C UNL d 1 2.049 6.243 5.265 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 7.579 2.155 5.196 0.00 0.00 0.294 C ATOM 15 O UNL d 1 8.246 2.468 6.167 0.00 0.00 -0.259 OA BRANCH 14 16 ATOM 16 O UNL d 1 6.541 1.279 5.177 0.00 0.00 -0.317 OA BRANCH 16 17 ATOM 17 C UNL d 1 5.424 1.580 6.033 0.00 0.00 0.179 C BRANCH 17 18 ATOM 18 C UNL d 1 4.184 2.004 5.247 0.00 0.00 0.026 C BRANCH 18 19 ATOM 19 C UNL d 1 3.792 1.008 4.156 0.00 0.00 -0.002 C ATOM 20 C UNL d 1 4.035 1.575 2.762 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