MODEL 1 REMARK VINA RESULT: -4.4 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 21.244 -29.874 1.065 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 19.802 -30.526 -0.699 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 21.557 -31.826 -0.147 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 20.609 -32.259 -2.203 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 20.379 -29.419 0.039 0.00 0.00 0.314 C ATOM 6 C UNL d 1 20.616 -31.559 -1.112 0.00 0.00 0.725 C ATOM 7 C UNL d 1 22.219 -30.728 0.501 0.00 0.00 0.313 C ATOM 8 C UNL d 1 21.908 -33.169 0.269 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 18.360 -30.748 -0.509 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 17.441 -30.118 -1.520 0.00 0.00 0.021 A ATOM 11 S UNL d 1 16.122 -31.012 -2.184 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 15.686 -29.649 -3.098 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 14.302 -29.700 -4.112 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 16.440 -28.585 -2.991 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 17.451 -28.856 -2.086 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 19.840 -31.857 -3.227 0.00 0.00 0.001 N ATOM 17 O UNL d 1 20.034 -30.765 -3.787 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 18.976 -32.653 -3.632 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -4.2 3.466 5.412 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 22.171 -29.590 -0.647 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 21.959 -31.453 0.802 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 20.169 -30.150 0.381 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 19.981 -31.535 2.215 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 22.840 -30.425 0.282 0.00 0.00 0.314 C ATOM 6 C UNL d 1 20.691 -31.107 1.219 0.00 0.00 0.725 C ATOM 7 C UNL d 1 21.009 -29.062 -0.039 0.00 0.00 0.313 C ATOM 8 C UNL d 1 18.810 -30.190 -0.119 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 22.251 -32.830 0.377 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 22.191 -33.109 -1.100 0.00 0.00 0.021 A ATOM 11 S UNL d 1 20.680 -33.105 -1.934 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 21.499 -33.451 -3.380 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 20.628 -33.586 -4.852 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 22.797 -33.603 -3.315 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 23.195 -33.411 -2.003 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 20.568 -32.298 3.150 0.00 0.00 0.001 N ATOM 17 O UNL d 1 21.214 -31.791 4.082 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 20.377 -33.524 3.080 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -4.1 2.519 3.918 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 22.383 -32.567 -1.497 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 20.776 -32.497 0.243 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 22.350 -30.891 0.105 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 21.247 -31.031 2.125 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 21.543 -33.339 -0.656 0.00 0.00 0.314 C ATOM 6 C UNL d 1 21.410 -31.477 0.919 0.00 0.00 0.725 C ATOM 7 C UNL d 1 23.195 -31.732 -0.697 0.00 0.00 0.313 C ATOM 8 C UNL d 1 22.522 -29.457 -0.001 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 19.328 -32.432 -0.011 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 18.857 -31.374 -0.971 0.00 0.00 0.021 A ATOM 11 S UNL d 1 19.036 -31.591 -2.674 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 18.293 -30.085 -2.924 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 18.026 -29.511 -4.519 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 17.943 -29.403 -1.863 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 18.271 -30.142 -0.740 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 20.495 -31.738 2.982 0.00 0.00 0.001 N ATOM 17 O UNL d 1 20.874 -32.840 3.414 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 19.441 -31.210 3.377 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -4.1 1.772 3.420 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 20.828 -31.462 -2.112 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 19.762 -31.411 0.004 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 21.859 -30.616 -0.215 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 21.177 -31.040 1.946 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 19.879 -32.094 -1.271 0.00 0.00 0.314 C ATOM 6 C UNL d 1 20.906 -31.042 0.679 0.00 0.00 0.725 C ATOM 7 C UNL d 1 22.060 -31.364 -1.425 0.00 0.00 0.313 C ATOM 8 C UNL d 1 22.666 -29.431 -0.008 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 18.497 -30.699 0.242 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 17.816 -30.110 -0.963 0.00 0.00 0.021 A ATOM 11 S UNL d 1 16.681 -31.039 -1.873 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 16.445 -29.708 -2.900 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 15.317 -29.806 -4.189 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 17.149 -28.631 -2.662 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 17.940 -28.863 -1.551 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 20.337 -31.657 2.791 0.00 0.00 0.001 N ATOM 17 O UNL d 1 20.350 -32.893 2.924 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 19.598 -30.935 3.482 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: -4.1 3.428 5.028 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 17.930 -28.602 -3.523 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 17.149 -30.423 -2.223 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 18.343 -30.812 -4.094 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 17.172 -32.619 -3.268 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 16.913 -29.056 -2.647 0.00 0.00 0.314 C ATOM 6 C UNL d 1 17.501 -31.370 -3.161 0.00 0.00 0.725 C ATOM 7 C UNL d 1 18.042 -29.504 -4.607 0.00 0.00 0.313 C ATOM 8 C UNL d 1 19.537 -31.472 -4.579 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 17.513 -30.607 -0.809 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 18.982 -30.686 -0.495 0.00 0.00 0.021 A ATOM 11 S UNL d 1 19.835 -32.178 -0.651 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 21.260 -31.392 -0.166 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 22.738 -32.260 -0.089 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 21.174 -30.121 0.135 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 19.863 -29.716 -0.050 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 16.188 -33.099 -2.493 0.00 0.00 0.001 N ATOM 17 O UNL d 1 15.004 -32.769 -2.677 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 16.503 -33.940 -1.634 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 6 REMARK VINA RESULT: -4.1 2.295 2.991 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 21.840 -32.999 -1.625 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 20.030 -31.541 -2.088 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 21.449 -31.067 -0.403 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 19.450 -29.919 -0.371 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 20.518 -32.907 -2.126 0.00 0.00 0.314 C ATOM 6 C UNL d 1 20.218 -30.788 -0.948 0.00 0.00 0.725 C ATOM 7 C UNL d 1 21.883 -32.435 -0.329 0.00 0.00 0.313 C ATOM 8 C UNL d 1 22.348 -30.043 0.089 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 19.850 -30.882 -3.391 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 18.442 -30.787 -3.911 0.00 0.00 0.021 A ATOM 11 S UNL d 1 17.404 -32.165 -3.892 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 16.167 -31.217 -4.566 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 14.621 -31.902 -4.860 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 16.446 -29.968 -4.840 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 17.756 -29.722 -4.467 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 18.175 -29.812 -0.774 0.00 0.00 0.001 N ATOM 17 O UNL d 1 17.365 -30.738 -0.602 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 17.825 -28.722 -1.260 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 7 REMARK VINA RESULT: -3.9 3.540 5.359 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 17.705 -28.744 -1.501 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 18.840 -30.823 -1.572 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 18.100 -29.883 -3.482 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 18.644 -32.119 -3.621 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 17.987 -29.941 -0.798 0.00 0.00 0.314 C ATOM 6 C UNL d 1 18.551 -31.045 -2.902 0.00 0.00 0.725 C ATOM 7 C UNL d 1 17.159 -29.068 -2.764 0.00 0.00 0.313 C ATOM 8 C UNL d 1 18.541 -29.424 -4.783 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 20.211 -31.001 -1.071 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 20.378 -31.861 0.152 0.00 0.00 0.021 A ATOM 11 S UNL d 1 20.640 -31.144 1.700 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 20.681 -32.696 2.388 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 20.888 -32.881 4.082 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 20.549 -33.717 1.581 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 20.378 -33.237 0.294 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 18.871 -33.292 -3.009 0.00 0.00 0.001 N ATOM 17 O UNL d 1 17.979 -33.861 -2.357 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 19.985 -33.815 -3.183 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 8 REMARK VINA RESULT: -3.9 3.468 5.193 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 17.680 -28.746 -1.239 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 17.476 -31.070 -1.654 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 17.681 -29.636 -3.380 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 16.917 -31.743 -3.923 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 17.144 -29.970 -0.768 0.00 0.00 0.314 C ATOM 6 C UNL d 1 17.321 -30.912 -3.015 0.00 0.00 0.725 C ATOM 7 C UNL d 1 17.248 -28.533 -2.568 0.00 0.00 0.313 C ATOM 8 C UNL d 1 18.495 -29.345 -4.542 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 18.427 -32.060 -1.125 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 19.600 -31.525 -0.351 0.00 0.00 0.021 A ATOM 11 S UNL d 1 20.944 -30.817 -1.172 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 21.676 -30.515 0.330 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 23.192 -29.714 0.403 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 21.039 -30.913 1.402 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 19.848 -31.497 1.010 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 16.363 -32.904 -3.540 0.00 0.00 0.001 N ATOM 17 O UNL d 1 15.225 -32.940 -3.041 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 17.007 -33.941 -3.771 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 9 REMARK VINA RESULT: -3.8 3.012 4.549 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 22.710 -31.417 -0.877 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 21.272 -32.244 0.816 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 21.527 -30.021 0.548 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 20.592 -30.680 2.550 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 22.461 -32.485 0.021 0.00 0.00 0.314 C ATOM 6 C UNL d 1 21.088 -31.008 1.399 0.00 0.00 0.725 C ATOM 7 C UNL d 1 22.769 -30.207 -0.149 0.00 0.00 0.313 C ATOM 8 C UNL d 1 20.786 -28.801 0.301 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 20.117 -33.108 0.529 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 19.533 -33.018 -0.854 0.00 0.00 0.021 A ATOM 11 S UNL d 1 18.710 -31.591 -1.369 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 18.451 -32.311 -2.885 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 17.645 -31.439 -4.124 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 18.888 -33.532 -3.054 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 19.507 -33.940 -1.886 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 20.371 -31.642 3.459 0.00 0.00 0.001 N ATOM 17 O UNL d 1 21.288 -32.388 3.842 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 19.231 -31.705 3.950 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL