MODEL 1 REMARK VINA RESULT: -5.2 0.000 0.000 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 23.004 -30.614 -0.416 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 20.989 -29.562 0.239 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 20.938 -33.506 -2.662 0.00 0.00 0.103 C ATOM 4 C UNL d 1 20.920 -31.473 -1.243 0.00 0.00 0.042 C ATOM 5 C UNL d 1 20.259 -32.422 -2.087 0.00 0.00 0.057 C ATOM 6 C UNL d 1 22.280 -33.668 -2.295 0.00 0.00 0.103 C ATOM 7 C UNL d 1 22.303 -31.534 -1.090 0.00 0.00 0.075 C ATOM 8 C UNL d 1 22.948 -32.647 -1.588 0.00 0.00 0.072 C ATOM 9 C UNL d 1 20.299 -30.496 -0.444 0.00 0.00 0.142 C ATOM 10 C UNL d 1 22.314 -29.638 0.186 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 20.304 -34.418 -3.491 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 18.873 -34.492 -3.341 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 18.058 -34.241 -4.625 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 17.618 -32.832 -5.078 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 18.313 -32.161 -6.199 0.00 0.00 0.092 N ATOM 16 C UNL d 1 19.411 -31.273 -5.757 0.00 0.00 0.298 C ATOM 17 C UNL d 1 18.930 -30.085 -4.910 0.00 0.00 0.198 C ATOM 18 O UNL d 1 17.982 -29.279 -5.623 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 16.882 -30.057 -6.113 0.00 0.00 0.198 C ATOM 20 C UNL d 1 17.364 -31.267 -6.940 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 23.102 -34.738 -2.528 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 24.396 -34.704 -1.949 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 18.915 -30.600 -0.203 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 18.687 -31.279 0.502 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 17.876 -30.199 -1.055 0.00 0.00 0.035 A ATOM 26 C UNL d 1 16.952 -31.117 -1.582 0.00 0.00 0.056 A ATOM 27 C UNL d 1 15.938 -30.698 -2.446 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 14.815 -31.852 -3.056 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 15.855 -29.362 -2.809 0.00 0.00 0.138 A ATOM 30 F UNL d 1 14.884 -28.932 -3.628 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 16.784 -28.442 -2.332 0.00 0.00 0.046 A ATOM 32 C UNL d 1 17.796 -28.861 -1.466 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 2 REMARK VINA RESULT: -4.8 1.706 1.955 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 21.039 -32.655 2.358 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 20.128 -30.499 2.016 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 21.933 -33.087 -1.728 0.00 0.00 0.103 C ATOM 4 C UNL d 1 21.063 -31.718 0.147 0.00 0.00 0.042 C ATOM 5 C UNL d 1 21.461 -31.869 -1.220 0.00 0.00 0.057 C ATOM 6 C UNL d 1 21.910 -34.180 -0.851 0.00 0.00 0.103 C ATOM 7 C UNL d 1 21.273 -32.762 1.044 0.00 0.00 0.075 C ATOM 8 C UNL d 1 21.658 -33.979 0.522 0.00 0.00 0.072 C ATOM 9 C UNL d 1 20.371 -30.624 0.697 0.00 0.00 0.142 C ATOM 10 C UNL d 1 20.514 -31.504 2.794 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 22.333 -33.232 -3.048 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 21.330 -33.757 -3.938 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 19.946 -33.082 -3.850 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 19.636 -31.717 -4.502 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 19.331 -31.636 -5.948 0.00 0.00 0.092 N ATOM 16 C UNL d 1 18.975 -30.272 -6.394 0.00 0.00 0.298 C ATOM 17 C UNL d 1 17.682 -29.740 -5.756 0.00 0.00 0.198 C ATOM 18 O UNL d 1 16.566 -30.593 -6.039 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 16.822 -31.952 -5.658 0.00 0.00 0.198 C ATOM 20 C UNL d 1 18.134 -32.478 -6.276 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 22.104 -35.505 -1.139 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 23.427 -36.004 -1.043 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 19.753 -29.707 -0.176 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 20.049 -28.758 -0.027 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 18.561 -29.892 -0.892 0.00 0.00 0.035 A ATOM 26 C UNL d 1 18.077 -31.172 -1.209 0.00 0.00 0.056 A ATOM 27 C UNL d 1 16.899 -31.331 -1.943 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 16.330 -32.918 -2.295 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 16.210 -30.212 -2.385 0.00 0.00 0.138 A ATOM 30 F UNL d 1 15.070 -30.339 -3.081 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 16.693 -28.935 -2.118 0.00 0.00 0.046 A ATOM 32 C UNL d 1 17.869 -28.776 -1.383 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 3 REMARK VINA RESULT: -4.7 3.354 6.196 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 17.389 -29.156 -2.433 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 18.529 -29.616 -0.411 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 19.731 -31.928 -4.557 0.00 0.00 0.103 C ATOM 4 C UNL d 1 19.116 -30.824 -2.423 0.00 0.00 0.042 C ATOM 5 C UNL d 1 19.832 -31.819 -3.162 0.00 0.00 0.057 C ATOM 6 C UNL d 1 18.961 -30.953 -5.204 0.00 0.00 0.103 C ATOM 7 C UNL d 1 18.181 -30.023 -3.075 0.00 0.00 0.075 C ATOM 8 C UNL d 1 18.149 -30.079 -4.452 0.00 0.00 0.072 C ATOM 9 C UNL d 1 19.317 -30.485 -1.073 0.00 0.00 0.142 C ATOM 10 C UNL d 1 17.570 -29.022 -1.114 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 20.412 -32.900 -5.273 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 20.384 -34.219 -4.696 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 21.751 -34.922 -4.583 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 22.380 -35.320 -3.230 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 23.811 -35.048 -2.967 0.00 0.00 0.092 N ATOM 16 C UNL d 1 24.279 -35.585 -1.671 0.00 0.00 0.298 C ATOM 17 C UNL d 1 23.593 -34.936 -0.459 0.00 0.00 0.198 C ATOM 18 O UNL d 1 23.794 -33.516 -0.437 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 23.387 -32.900 -1.667 0.00 0.00 0.198 C ATOM 20 C UNL d 1 24.054 -33.570 -2.886 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 18.870 -30.695 -6.546 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 18.067 -29.597 -6.945 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 20.489 -30.931 -0.432 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 21.299 -30.905 -1.026 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 20.572 -31.733 0.716 0.00 0.00 0.035 A ATOM 26 C UNL d 1 20.492 -33.134 0.650 0.00 0.00 0.056 A ATOM 27 C UNL d 1 20.555 -33.912 1.808 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 20.472 -35.627 1.681 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 20.674 -33.293 3.043 0.00 0.00 0.138 A ATOM 30 F UNL d 1 20.748 -34.018 4.169 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 20.714 -31.906 3.136 0.00 0.00 0.046 A ATOM 32 C UNL d 1 20.653 -31.129 1.978 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 4 REMARK VINA RESULT: -4.6 2.285 4.892 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 21.476 -34.251 -6.170 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 19.306 -33.376 -6.522 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 20.626 -35.138 -2.148 0.00 0.00 0.103 C ATOM 4 C UNL d 1 19.896 -34.290 -4.361 0.00 0.00 0.042 C ATOM 5 C UNL d 1 19.619 -34.686 -3.013 0.00 0.00 0.057 C ATOM 6 C UNL d 1 21.937 -35.097 -2.641 0.00 0.00 0.103 C ATOM 7 C UNL d 1 21.172 -34.484 -4.887 0.00 0.00 0.075 C ATOM 8 C UNL d 1 22.171 -34.848 -4.009 0.00 0.00 0.072 C ATOM 9 C UNL d 1 19.017 -33.617 -5.228 0.00 0.00 0.142 C ATOM 10 C UNL d 1 20.510 -33.744 -6.945 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 20.358 -35.536 -0.848 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 19.609 -34.591 -0.060 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 20.417 -33.837 1.016 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 21.466 -32.758 0.674 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 21.347 -31.976 -0.578 0.00 0.00 0.092 N ATOM 16 C UNL d 1 22.496 -31.075 -0.814 0.00 0.00 0.298 C ATOM 17 C UNL d 1 22.635 -29.974 0.248 0.00 0.00 0.198 C ATOM 18 O UNL d 1 21.455 -29.162 0.323 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 20.276 -29.951 0.532 0.00 0.00 0.198 C ATOM 20 C UNL d 1 20.151 -31.074 -0.518 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 23.109 -35.269 -1.954 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 24.145 -34.331 -2.189 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 17.865 -33.015 -4.688 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 17.010 -33.412 -5.038 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 17.773 -31.752 -4.084 0.00 0.00 0.035 A ATOM 26 C UNL d 1 17.202 -31.577 -2.812 0.00 0.00 0.056 A ATOM 27 C UNL d 1 17.101 -30.307 -2.240 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 16.411 -30.138 -0.671 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 17.550 -29.200 -2.944 0.00 0.00 0.138 A ATOM 30 F UNL d 1 17.475 -27.971 -2.412 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 18.081 -29.345 -4.222 0.00 0.00 0.046 A ATOM 32 C UNL d 1 18.184 -30.614 -4.793 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 5 REMARK VINA RESULT: -4.5 3.744 5.250 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 23.601 -34.389 -2.623 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 23.105 -33.270 -0.598 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 20.030 -33.061 -4.404 0.00 0.00 0.103 C ATOM 4 C UNL d 1 21.586 -33.091 -2.473 0.00 0.00 0.042 C ATOM 5 C UNL d 1 20.424 -32.590 -3.143 0.00 0.00 0.057 C ATOM 6 C UNL d 1 20.782 -34.116 -4.938 0.00 0.00 0.103 C ATOM 7 C UNL d 1 22.437 -33.971 -3.136 0.00 0.00 0.075 C ATOM 8 C UNL d 1 22.001 -34.491 -4.337 0.00 0.00 0.072 C ATOM 9 C UNL d 1 21.938 -32.859 -1.131 0.00 0.00 0.142 C ATOM 10 C UNL d 1 23.905 -33.981 -1.385 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 18.915 -32.567 -5.061 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 19.049 -31.228 -5.575 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 17.985 -30.223 -5.089 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 18.153 -29.378 -3.808 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 17.058 -29.312 -2.813 0.00 0.00 0.092 N ATOM 16 C UNL d 1 17.502 -28.824 -1.489 0.00 0.00 0.298 C ATOM 17 C UNL d 1 18.512 -29.756 -0.803 0.00 0.00 0.198 C ATOM 18 O UNL d 1 17.975 -31.073 -0.622 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 17.496 -31.629 -1.854 0.00 0.00 0.198 C ATOM 20 C UNL d 1 16.503 -30.681 -2.557 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 20.496 -34.897 -6.026 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 21.580 -35.280 -6.855 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 20.966 -32.331 -0.259 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 20.486 -31.533 -0.638 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 20.884 -32.517 1.129 0.00 0.00 0.035 A ATOM 26 C UNL d 1 20.557 -33.762 1.693 0.00 0.00 0.056 A ATOM 27 C UNL d 1 20.459 -33.918 3.077 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 20.074 -35.464 3.729 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 20.663 -32.825 3.907 0.00 0.00 0.138 A ATOM 30 F UNL d 1 20.586 -32.952 5.240 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 20.947 -31.574 3.368 0.00 0.00 0.046 A ATOM 32 C UNL d 1 21.047 -31.419 1.985 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 6 REMARK VINA RESULT: -4.5 1.575 2.038 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 22.227 -31.707 0.803 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 19.907 -31.244 0.789 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 22.054 -33.448 -3.021 0.00 0.00 0.103 C ATOM 4 C UNL d 1 20.937 -32.281 -1.140 0.00 0.00 0.042 C ATOM 5 C UNL d 1 20.936 -32.802 -2.473 0.00 0.00 0.057 C ATOM 6 C UNL d 1 23.146 -33.638 -2.165 0.00 0.00 0.103 C ATOM 7 C UNL d 1 22.118 -32.283 -0.401 0.00 0.00 0.075 C ATOM 8 C UNL d 1 23.185 -32.991 -0.913 0.00 0.00 0.072 C ATOM 9 C UNL d 1 19.815 -31.828 -0.422 0.00 0.00 0.142 C ATOM 10 C UNL d 1 21.119 -31.171 1.328 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 22.060 -33.940 -4.317 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 20.762 -34.230 -4.869 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 20.498 -33.660 -6.277 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 19.503 -32.510 -6.543 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 18.537 -32.106 -5.496 0.00 0.00 0.092 N ATOM 16 C UNL d 1 17.255 -31.612 -6.044 0.00 0.00 0.298 C ATOM 17 C UNL d 1 17.402 -30.324 -6.869 0.00 0.00 0.198 C ATOM 18 O UNL d 1 17.979 -29.265 -6.095 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 19.225 -29.655 -5.500 0.00 0.00 0.198 C ATOM 20 C UNL d 1 19.085 -30.963 -4.695 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 24.258 -34.412 -2.365 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 24.839 -35.025 -1.227 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 18.531 -32.149 -0.902 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 18.387 -33.138 -1.012 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 17.645 -31.302 -1.584 0.00 0.00 0.035 A ATOM 26 C UNL d 1 17.749 -29.903 -1.507 0.00 0.00 0.056 A ATOM 27 C UNL d 1 16.842 -29.078 -2.176 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 17.015 -27.368 -2.071 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 15.810 -29.646 -2.908 0.00 0.00 0.138 A ATOM 30 F UNL d 1 14.933 -28.877 -3.569 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 15.663 -31.029 -2.964 0.00 0.00 0.046 A ATOM 32 C UNL d 1 16.571 -31.853 -2.297 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 7 REMARK VINA RESULT: -4.5 3.102 5.596 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 16.999 -29.031 -3.562 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 17.721 -28.837 -1.317 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 17.220 -33.228 -3.426 0.00 0.00 0.103 C ATOM 4 C UNL d 1 17.430 -31.028 -2.301 0.00 0.00 0.042 C ATOM 5 C UNL d 1 17.409 -32.460 -2.269 0.00 0.00 0.057 C ATOM 6 C UNL d 1 17.142 -32.524 -4.636 0.00 0.00 0.103 C ATOM 7 C UNL d 1 17.117 -30.362 -3.483 0.00 0.00 0.075 C ATOM 8 C UNL d 1 17.015 -31.120 -4.630 0.00 0.00 0.072 C ATOM 9 C UNL d 1 17.834 -30.178 -1.255 0.00 0.00 0.142 C ATOM 10 C UNL d 1 17.266 -28.326 -2.456 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 17.184 -34.613 -3.396 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 17.771 -35.215 -2.226 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 19.291 -35.466 -2.302 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 20.040 -35.682 -3.635 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 20.433 -34.519 -4.463 0.00 0.00 0.092 N ATOM 16 C UNL d 1 21.316 -34.879 -5.592 0.00 0.00 0.298 C ATOM 17 C UNL d 1 22.676 -35.439 -5.148 0.00 0.00 0.198 C ATOM 18 O UNL d 1 23.386 -34.506 -4.323 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 22.600 -34.078 -3.202 0.00 0.00 0.198 C ATOM 20 C UNL d 1 21.223 -33.541 -3.646 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 17.176 -33.022 -5.911 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 18.332 -32.750 -6.685 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 18.546 -30.730 -0.173 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 18.177 -30.457 0.722 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 19.853 -31.237 -0.190 0.00 0.00 0.035 A ATOM 26 C UNL d 1 20.141 -32.562 0.179 0.00 0.00 0.056 A ATOM 27 C UNL d 1 21.453 -33.039 0.177 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 21.760 -34.674 0.619 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 22.491 -32.188 -0.173 0.00 0.00 0.138 A ATOM 30 F UNL d 1 23.759 -32.625 -0.195 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 22.234 -30.861 -0.502 0.00 0.00 0.046 A ATOM 32 C UNL d 1 20.922 -30.385 -0.501 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 8 REMARK VINA RESULT: -4.5 3.113 5.339 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 21.106 -29.528 0.180 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 22.602 -31.345 0.426 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 18.079 -32.033 -1.319 0.00 0.00 0.103 C ATOM 4 C UNL d 1 20.356 -31.739 -0.384 0.00 0.00 0.042 C ATOM 5 C UNL d 1 19.273 -32.569 -0.817 0.00 0.00 0.057 C ATOM 6 C UNL d 1 18.032 -30.640 -1.463 0.00 0.00 0.103 C ATOM 7 C UNL d 1 20.184 -30.358 -0.325 0.00 0.00 0.075 C ATOM 8 C UNL d 1 19.043 -29.837 -0.897 0.00 0.00 0.072 C ATOM 9 C UNL d 1 21.663 -32.166 -0.083 0.00 0.00 0.142 C ATOM 10 C UNL d 1 22.264 -30.069 0.576 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 17.023 -32.834 -1.725 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 17.395 -34.009 -2.469 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 17.167 -33.929 -3.992 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 17.117 -32.593 -4.763 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 18.073 -32.333 -5.863 0.00 0.00 0.092 N ATOM 16 C UNL d 1 19.470 -32.187 -5.398 0.00 0.00 0.298 C ATOM 17 C UNL d 1 19.684 -30.972 -4.482 0.00 0.00 0.198 C ATOM 18 O UNL d 1 19.315 -29.750 -5.134 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 17.974 -29.798 -5.641 0.00 0.00 0.198 C ATOM 20 C UNL d 1 17.750 -31.033 -6.538 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 17.096 -29.884 -2.116 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 17.264 -28.477 -2.093 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 22.064 -33.452 -0.491 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 22.124 -34.107 0.270 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 22.737 -33.794 -1.673 0.00 0.00 0.035 A ATOM 26 C UNL d 1 22.049 -34.223 -2.821 0.00 0.00 0.056 A ATOM 27 C UNL d 1 22.741 -34.581 -3.980 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 21.859 -35.083 -5.371 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 24.127 -34.534 -3.993 0.00 0.00 0.138 A ATOM 30 F UNL d 1 24.814 -34.861 -5.098 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 24.830 -34.152 -2.855 0.00 0.00 0.046 A ATOM 32 C UNL d 1 24.138 -33.793 -1.697 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL MODEL 9 REMARK VINA RESULT: -4.3 4.271 5.652 REMARK 8 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: O_4 and C_16 REMARK 2 A between atoms: O_4 and C_17 REMARK 3 A between atoms: O_5 and C_20 REMARK 4 A between atoms: N_6 and C_10 REMARK 5 A between atoms: N_7 and C_23 REMARK 6 A between atoms: N_7 and C_24 REMARK 7 A between atoms: C_10 and C_13 REMARK 8 A between atoms: C_13 and C_16 ROOT ATOM 1 N UNL d 1 22.525 -30.681 -1.047 0.00 0.00 -0.241 NA ATOM 2 N UNL d 1 22.269 -30.368 1.285 0.00 0.00 -0.224 NA ATOM 3 C UNL d 1 18.431 -31.512 -1.533 0.00 0.00 0.103 C ATOM 4 C UNL d 1 20.335 -30.874 -0.078 0.00 0.00 0.042 C ATOM 5 C UNL d 1 18.935 -31.077 -0.299 0.00 0.00 0.057 C ATOM 6 C UNL d 1 19.377 -31.827 -2.517 0.00 0.00 0.103 C ATOM 7 C UNL d 1 21.222 -30.973 -1.148 0.00 0.00 0.075 C ATOM 8 C UNL d 1 20.732 -31.480 -2.333 0.00 0.00 0.072 C ATOM 9 C UNL d 1 20.960 -30.664 1.164 0.00 0.00 0.142 C ATOM 10 C UNL d 1 22.984 -30.347 0.166 0.00 0.00 0.236 C ENDROOT BRANCH 3 11 ATOM 11 O UNL d 1 17.075 -31.695 -1.753 0.00 0.00 -0.348 OA BRANCH 11 12 ATOM 12 C UNL d 1 16.274 -30.501 -1.672 0.00 0.00 0.177 C BRANCH 12 13 ATOM 13 C UNL d 1 16.211 -29.657 -2.961 0.00 0.00 0.057 C BRANCH 13 14 ATOM 14 C UNL d 1 15.581 -30.174 -4.272 0.00 0.00 0.274 C BRANCH 14 15 ATOM 15 N UNL d 1 14.642 -29.319 -5.034 0.00 0.00 0.092 N ATOM 16 C UNL d 1 13.287 -29.271 -4.443 0.00 0.00 0.298 C ATOM 17 C UNL d 1 12.571 -30.630 -4.449 0.00 0.00 0.198 C ATOM 18 O UNL d 1 12.446 -31.154 -5.778 0.00 0.00 -0.388 OA ATOM 19 C UNL d 1 13.713 -31.222 -6.447 0.00 0.00 0.198 C ATOM 20 C UNL d 1 14.445 -29.864 -6.417 0.00 0.00 0.298 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O UNL d 1 19.180 -32.466 -3.712 0.00 0.00 -0.353 OA ATOM 22 C UNL d 1 18.782 -31.672 -4.817 0.00 0.00 0.210 C ENDBRANCH 6 21 BRANCH 9 23 ATOM 23 N UNL d 1 20.238 -30.944 2.340 0.00 0.00 -0.340 N ATOM 24 H UNL d 1 19.918 -30.117 2.814 0.00 0.00 0.167 HD BRANCH 23 25 ATOM 25 C UNL d 1 20.266 -32.131 3.088 0.00 0.00 0.035 A ATOM 26 C UNL d 1 20.662 -33.355 2.523 0.00 0.00 0.056 A ATOM 27 C UNL d 1 20.660 -34.528 3.281 0.00 0.00 0.074 A ATOM 28 CL UNL d 1 21.169 -36.004 2.556 0.00 0.00 -0.081 Cl ATOM 29 C UNL d 1 20.241 -34.490 4.602 0.00 0.00 0.138 A ATOM 30 F UNL d 1 20.241 -35.600 5.355 0.00 0.00 -0.204 F ATOM 31 C UNL d 1 19.805 -33.297 5.170 0.00 0.00 0.046 A ATOM 32 C UNL d 1 19.809 -32.124 4.413 0.00 0.00 0.032 A ENDBRANCH 23 25 ENDBRANCH 9 23 TORSDOF 8 ENDMDL