MODEL 1 REMARK VINA RESULT: -4.7 0.000 0.000 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 8.033 -10.402 -4.018 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 8.040 -8.043 -4.239 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 8.930 -9.324 -5.865 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 9.515 -7.094 -5.924 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 8.071 -9.168 -3.323 0.00 0.00 0.314 C ATOM 6 C UNL d 1 8.859 -8.052 -5.348 0.00 0.00 0.725 C ATOM 7 C UNL d 1 9.083 -10.432 -4.964 0.00 0.00 0.313 C ATOM 8 C UNL d 1 8.839 -9.609 -7.282 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 6.809 -7.237 -4.231 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 6.250 -6.870 -2.884 0.00 0.00 0.021 A ATOM 11 S UNL d 1 4.648 -7.336 -2.442 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 4.872 -6.598 -0.930 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 3.625 -6.652 0.248 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 6.017 -6.002 -0.714 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 6.808 -6.156 -1.839 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 9.622 -5.912 -5.298 0.00 0.00 0.001 N ATOM 17 O UNL d 1 10.086 -5.833 -4.148 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 9.303 -4.899 -5.944 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -4.7 1.532 1.754 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 8.321 -9.570 -4.171 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 9.068 -7.413 -3.536 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 8.614 -7.850 -5.699 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 9.861 -5.951 -5.311 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 9.103 -8.834 -3.247 0.00 0.00 0.314 C ATOM 6 C UNL d 1 9.240 -6.984 -4.835 0.00 0.00 0.725 C ATOM 7 C UNL d 1 8.748 -9.265 -5.484 0.00 0.00 0.313 C ATOM 8 C UNL d 1 7.803 -7.409 -6.816 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 8.349 -6.573 -2.566 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 6.854 -6.730 -2.515 0.00 0.00 0.021 A ATOM 11 S UNL d 1 5.938 -6.006 -1.243 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 4.519 -6.623 -1.942 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 2.993 -6.285 -1.231 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 4.645 -7.348 -3.023 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 5.988 -7.413 -3.351 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 10.650 -5.235 -4.495 0.00 0.00 0.001 N ATOM 17 O UNL d 1 11.742 -5.680 -4.102 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 10.273 -4.086 -4.209 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -4.4 2.160 2.844 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 8.019 -8.225 -6.471 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 9.162 -6.954 -4.829 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 8.355 -5.939 -6.672 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 9.915 -4.735 -5.476 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 9.021 -8.248 -5.470 0.00 0.00 0.314 C ATOM 6 C UNL d 1 9.217 -5.818 -5.608 0.00 0.00 0.725 C ATOM 7 C UNL d 1 8.304 -7.185 -7.385 0.00 0.00 0.313 C ATOM 8 C UNL d 1 7.476 -4.873 -7.105 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 8.716 -6.875 -3.430 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 7.436 -7.587 -3.086 0.00 0.00 0.021 A ATOM 11 S UNL d 1 5.974 -6.702 -2.850 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 5.159 -8.164 -2.561 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 3.472 -8.161 -2.249 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 5.867 -9.264 -2.591 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 7.177 -8.932 -2.889 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 10.907 -4.707 -4.572 0.00 0.00 0.001 N ATOM 17 O UNL d 1 11.742 -5.625 -4.505 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 10.992 -3.694 -3.857 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -4.1 1.658 3.083 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 6.988 -6.312 -6.382 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 7.715 -7.875 -4.756 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 8.695 -7.829 -6.784 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 9.079 -9.731 -5.538 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 6.603 -7.096 -5.266 0.00 0.00 0.314 C ATOM 6 C UNL d 1 8.515 -8.569 -5.639 0.00 0.00 0.725 C ATOM 7 C UNL d 1 7.565 -7.154 -7.360 0.00 0.00 0.313 C ATOM 8 C UNL d 1 9.980 -7.680 -7.437 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 8.237 -7.473 -3.441 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 7.227 -7.010 -2.426 0.00 0.00 0.021 A ATOM 11 S UNL d 1 5.769 -7.897 -2.171 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 5.320 -6.775 -0.977 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 3.853 -6.981 -0.111 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 6.132 -5.773 -0.756 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 7.227 -5.906 -1.592 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 8.727 -10.537 -4.525 0.00 0.00 0.001 N ATOM 17 O UNL d 1 7.806 -11.362 -4.648 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 9.407 -10.470 -3.486 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: -3.9 3.110 5.282 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 8.736 -5.920 -3.129 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 8.942 -7.947 -4.339 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 7.311 -7.721 -2.800 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 7.759 -9.883 -3.463 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 9.632 -6.796 -3.789 0.00 0.00 0.314 C ATOM 6 C UNL d 1 8.023 -8.618 -3.561 0.00 0.00 0.725 C ATOM 7 C UNL d 1 8.014 -6.647 -2.154 0.00 0.00 0.313 C ATOM 8 C UNL d 1 5.875 -7.791 -2.629 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 8.859 -8.011 -5.806 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 8.560 -6.723 -6.523 0.00 0.00 0.021 A ATOM 11 S UNL d 1 6.967 -6.061 -6.511 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 7.524 -4.754 -7.440 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 6.451 -3.488 -7.876 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 8.783 -4.762 -7.796 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 9.378 -5.896 -7.272 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 8.593 -10.766 -4.033 0.00 0.00 0.001 N ATOM 17 O UNL d 1 9.638 -11.125 -3.464 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 8.240 -11.259 -5.118 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 6 REMARK VINA RESULT: -3.9 3.782 5.443 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 5.644 -6.261 -1.824 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 7.089 -7.540 -3.199 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 5.398 -8.550 -2.106 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 7.039 -9.955 -2.913 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 6.956 -6.374 -2.346 0.00 0.00 0.314 C ATOM 6 C UNL d 1 6.583 -8.750 -2.774 0.00 0.00 0.725 C ATOM 7 C UNL d 1 5.303 -7.466 -1.168 0.00 0.00 0.313 C ATOM 8 C UNL d 1 4.223 -9.372 -2.314 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 7.267 -7.273 -4.635 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 8.443 -6.420 -5.023 0.00 0.00 0.021 A ATOM 11 S UNL d 1 8.435 -5.537 -6.506 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 9.972 -4.924 -6.126 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 10.743 -3.816 -7.186 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 10.523 -5.329 -5.011 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 9.645 -6.192 -4.378 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 8.290 -10.127 -3.365 0.00 0.00 0.001 N ATOM 17 O UNL d 1 9.253 -9.553 -2.829 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 8.449 -10.937 -4.294 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 7 REMARK VINA RESULT: -3.7 3.928 5.102 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 9.442 -9.347 -6.188 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 8.413 -7.946 -4.578 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 8.430 -10.178 -4.274 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 6.926 -9.010 -2.975 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 8.758 -8.124 -5.976 0.00 0.00 0.314 C ATOM 6 C UNL d 1 7.851 -8.995 -3.882 0.00 0.00 0.725 C ATOM 7 C UNL d 1 8.662 -10.408 -5.673 0.00 0.00 0.313 C ATOM 8 C UNL d 1 8.839 -11.208 -3.341 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 9.139 -6.885 -3.864 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 9.761 -5.805 -4.707 0.00 0.00 0.021 A ATOM 11 S UNL d 1 9.163 -5.476 -6.292 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 10.318 -4.242 -6.450 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 10.375 -3.293 -7.879 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 11.141 -4.056 -5.450 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 10.823 -4.957 -4.449 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 6.215 -7.894 -2.754 0.00 0.00 0.001 N ATOM 17 O UNL d 1 5.333 -7.525 -3.548 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 6.428 -7.289 -1.690 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 8 REMARK VINA RESULT: -3.6 1.627 3.404 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 8.684 -5.441 -6.218 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 7.781 -7.351 -5.146 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 9.529 -6.269 -4.224 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 9.138 -8.393 -3.417 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 8.018 -6.677 -6.408 0.00 0.00 0.314 C ATOM 6 C UNL d 1 8.802 -7.436 -4.224 0.00 0.00 0.725 C ATOM 7 C UNL d 1 9.870 -5.664 -5.482 0.00 0.00 0.313 C ATOM 8 C UNL d 1 9.959 -5.603 -3.012 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 6.379 -7.433 -4.710 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 6.096 -7.088 -3.274 0.00 0.00 0.021 A ATOM 11 S UNL d 1 4.713 -7.736 -2.471 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 5.175 -6.916 -1.057 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 4.246 -7.083 0.377 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 6.249 -6.172 -1.116 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 6.777 -6.267 -2.392 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 8.571 -9.600 -3.571 0.00 0.00 0.001 N ATOM 17 O UNL d 1 8.905 -10.353 -4.501 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 7.755 -9.956 -2.705 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 9 REMARK VINA RESULT: -3.6 2.263 3.570 REMARK 3 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_6 and C_13 REMARK 2 A between atoms: N_8 and N_10 REMARK 3 A between atoms: C_13 and C_15 ROOT ATOM 1 O UNL d 1 6.997 -5.097 -6.549 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 7.787 -7.206 -5.812 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 8.849 -6.133 -7.484 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 9.344 -8.375 -7.269 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 6.634 -6.342 -5.978 0.00 0.00 0.314 C ATOM 6 C UNL d 1 8.685 -7.342 -6.850 0.00 0.00 0.725 C ATOM 7 C UNL d 1 7.690 -5.330 -7.759 0.00 0.00 0.313 C ATOM 8 C UNL d 1 10.143 -5.615 -7.879 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 8.211 -7.459 -4.426 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 7.126 -7.782 -3.436 0.00 0.00 0.021 A ATOM 11 S UNL d 1 6.430 -6.541 -2.459 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 5.405 -7.697 -1.755 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 4.249 -7.220 -0.580 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 5.539 -8.938 -2.147 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 6.531 -8.988 -3.110 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 9.021 -9.588 -6.795 0.00 0.00 0.001 N ATOM 17 O UNL d 1 9.320 -9.927 -5.638 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 8.350 -10.325 -7.538 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL