MODEL 1 REMARK VINA RESULT: -5.0 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 -2.855 -2.643 5.972 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -1.128 -4.240 5.681 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -0.607 -2.086 6.092 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 1.110 -3.384 5.264 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -2.484 -3.855 5.338 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -0.127 -3.293 5.639 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -1.903 -1.647 5.655 0.00 0.00 0.313 C ATOM 8 C UNL d 1 0.125 -1.236 7.008 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -0.990 -5.429 6.534 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -2.254 -5.981 7.134 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -2.980 -5.222 8.504 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -4.219 -6.383 8.465 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -5.506 -6.306 9.598 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -4.144 -7.313 7.548 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -3.012 -7.085 6.786 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 1.513 -4.491 4.623 0.00 0.00 0.001 N ATOM 17 O UNL d 1 0.795 -5.039 3.769 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 2.661 -4.901 4.868 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -4.6 1.908 3.363 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 0.661 -7.196 6.300 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -0.942 -5.453 6.408 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 0.896 -5.209 5.127 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -0.253 -3.266 5.597 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -0.319 -6.563 7.105 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -0.149 -4.551 5.731 0.00 0.00 0.725 C ATOM 7 C UNL d 1 1.593 -6.228 5.862 0.00 0.00 0.313 C ATOM 8 C UNL d 1 1.323 -4.940 3.769 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -2.349 -5.640 6.023 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -3.297 -6.062 7.112 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -3.822 -4.933 8.307 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -4.771 -6.151 9.013 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -5.744 -5.799 10.381 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -4.723 -7.341 8.471 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -3.873 -7.291 7.380 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -1.136 -2.604 6.360 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -0.773 -1.988 7.377 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -2.315 -2.575 5.967 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -4.6 3.706 4.705 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 -3.285 -5.980 6.001 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -1.742 -4.194 5.792 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -2.592 -4.710 7.814 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -1.591 -2.639 7.655 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -2.786 -4.967 5.146 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -1.931 -3.751 7.083 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -3.706 -5.393 7.216 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -2.210 -5.084 9.160 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -0.382 -4.374 5.260 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 0.300 -5.677 5.575 0.00 0.00 0.021 A ATOM 11 S UNL d 1 1.846 -6.044 4.901 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 1.834 -7.525 5.731 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 3.175 -8.589 5.613 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 0.776 -7.804 6.449 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -0.107 -6.743 6.357 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -1.147 -1.627 6.894 0.00 0.00 0.001 N ATOM 17 O UNL d 1 0.011 -1.193 7.011 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -1.921 -1.193 6.024 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -4.5 2.224 3.515 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 -0.560 -6.792 6.534 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -1.693 -4.723 6.756 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -0.082 -4.957 5.199 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -0.675 -2.785 5.696 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -1.229 -5.922 7.429 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -0.840 -4.053 5.905 0.00 0.00 0.725 C ATOM 7 C UNL d 1 0.481 -6.083 5.892 0.00 0.00 0.313 C ATOM 8 C UNL d 1 0.167 -4.842 3.777 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -3.150 -4.591 6.602 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -3.983 -4.813 7.835 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -4.156 -6.394 8.505 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -5.128 -5.744 9.737 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -5.746 -6.761 10.973 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -5.372 -4.459 9.696 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -4.717 -3.924 8.600 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -1.251 -1.909 6.534 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -2.449 -1.600 6.418 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -0.554 -1.478 7.469 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: -4.3 3.255 4.686 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 0.639 -8.091 6.458 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 0.991 -5.961 5.481 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 2.509 -7.599 5.177 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 3.236 -5.467 4.686 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 0.402 -6.700 6.581 0.00 0.00 0.314 C ATOM 6 C UNL d 1 2.284 -6.245 5.092 0.00 0.00 0.725 C ATOM 7 C UNL d 1 2.030 -8.312 6.329 0.00 0.00 0.313 C ATOM 8 C UNL d 1 3.196 -8.354 4.149 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 0.047 -5.354 4.530 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -1.037 -4.489 5.113 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -0.639 -3.112 6.074 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -2.295 -2.782 6.250 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -2.809 -1.403 7.134 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -3.138 -3.611 5.689 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -2.414 -4.595 5.038 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 3.088 -4.139 4.813 0.00 0.00 0.001 N ATOM 17 O UNL d 1 3.254 -3.574 5.907 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 2.848 -3.495 3.777 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 6 REMARK VINA RESULT: -4.1 2.609 4.083 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 1.192 -7.791 6.462 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 0.702 -5.618 5.653 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 2.565 -6.679 4.960 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 2.512 -4.407 4.571 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 0.569 -6.552 6.755 0.00 0.00 0.314 C ATOM 6 C UNL d 1 1.928 -5.463 5.043 0.00 0.00 0.725 C ATOM 7 C UNL d 1 2.537 -7.556 6.097 0.00 0.00 0.313 C ATOM 8 C UNL d 1 3.253 -7.133 3.769 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -0.536 -5.299 4.924 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -1.652 -4.685 5.724 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -2.758 -5.681 6.597 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -3.552 -4.284 7.145 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -4.890 -4.417 8.212 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -3.102 -3.130 6.723 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -2.011 -3.361 5.903 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 1.993 -3.201 4.847 0.00 0.00 0.001 N ATOM 17 O UNL d 1 1.612 -2.912 5.994 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 1.977 -2.367 3.926 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 7 REMARK VINA RESULT: -4.0 2.254 3.159 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 0.514 -1.193 6.062 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -1.125 -2.845 6.509 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 0.437 -3.214 4.928 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -1.400 -4.607 4.855 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -0.813 -1.428 6.499 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -0.779 -3.621 5.423 0.00 0.00 0.725 C ATOM 7 C UNL d 1 0.701 -1.808 4.802 0.00 0.00 0.313 C ATOM 8 C UNL d 1 1.482 -4.138 4.538 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -1.296 -3.459 7.835 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -2.689 -3.888 8.206 0.00 0.00 0.021 A ATOM 11 S UNL d 1 -3.000 -5.501 8.734 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 -4.639 -5.101 8.928 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 -5.746 -6.270 9.521 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 -5.003 -3.885 8.611 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -3.883 -3.188 8.192 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -2.673 -4.856 5.197 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -3.589 -4.079 4.879 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -2.902 -5.928 5.782 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 8 REMARK VINA RESULT: -4.0 3.682 5.238 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 -3.603 -1.865 8.102 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -2.499 -3.664 7.023 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -4.407 -4.040 8.161 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -3.155 -5.913 7.674 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -2.352 -2.378 7.678 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -3.298 -4.628 7.600 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -4.244 -2.828 8.915 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -5.746 -4.573 8.016 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -2.237 -3.685 5.576 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -0.816 -3.930 5.149 0.00 0.00 0.021 A ATOM 11 S UNL d 1 0.374 -2.690 5.306 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 1.537 -3.754 4.674 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 3.170 -3.250 4.520 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 1.133 -4.948 4.323 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -0.221 -5.048 4.592 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -1.979 -6.456 7.324 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -0.911 -6.043 7.807 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -2.012 -7.432 6.555 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 9 REMARK VINA RESULT: -3.9 3.643 5.396 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 -4.367 -7.692 8.182 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 -2.943 -5.958 7.420 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 -4.778 -5.454 8.625 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 -3.830 -3.694 7.475 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 -3.464 -7.289 7.167 0.00 0.00 0.314 C ATOM 6 C UNL d 1 -3.811 -4.952 7.788 0.00 0.00 0.725 C ATOM 7 C UNL d 1 -5.383 -6.718 8.310 0.00 0.00 0.313 C ATOM 8 C UNL d 1 -5.212 -4.777 9.830 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 -1.519 -5.880 7.780 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 -0.531 -5.931 6.648 0.00 0.00 0.021 A ATOM 11 S UNL d 1 0.801 -7.027 6.694 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 1.294 -6.459 5.171 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 2.672 -7.137 4.405 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 0.586 -5.504 4.626 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 -0.462 -5.197 5.477 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 -3.026 -3.257 6.495 0.00 0.00 0.001 N ATOM 17 O UNL d 1 -3.240 -3.553 5.307 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 -2.105 -2.488 6.819 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL