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 37.831 -40.141 -43.076 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 37.574 -38.359 -44.617 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 39.368 -39.715 -44.760 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 39.534 -37.723 -45.909 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 37.307 -38.839 -43.275 0.00 0.00 0.314 C ATOM 6 C UNL d 1 38.838 -38.508 -45.149 0.00 0.00 0.725 C ATOM 7 C UNL d 1 39.208 -40.137 -43.396 0.00 0.00 0.313 C ATOM 8 C UNL d 1 40.070 -40.601 -45.666 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 36.407 -38.233 -45.503 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 35.692 -36.910 -45.495 0.00 0.00 0.021 A ATOM 11 S UNL d 1 35.309 -36.110 -46.976 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 34.579 -34.860 -46.088 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 33.837 -33.545 -46.904 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 34.610 -34.950 -44.783 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 35.253 -36.127 -44.442 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 39.111 -36.465 -46.104 0.00 0.00 0.001 N ATOM 17 O UNL d 1 39.006 -35.667 -45.158 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 38.899 -36.115 -47.278 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 2 REMARK VINA RESULT: -4.1 1.763 3.398 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 39.157 -37.544 -45.531 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 37.432 -39.169 -45.531 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 39.031 -39.230 -43.944 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 37.787 -41.158 -44.176 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 38.251 -38.281 -46.334 0.00 0.00 0.314 C ATOM 6 C UNL d 1 38.029 -39.944 -44.559 0.00 0.00 0.725 C ATOM 7 C UNL d 1 39.920 -38.444 -44.753 0.00 0.00 0.313 C ATOM 8 C UNL d 1 39.227 -39.215 -42.509 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 36.007 -38.819 -45.429 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 35.674 -37.354 -45.366 0.00 0.00 0.021 A ATOM 11 S UNL d 1 35.012 -36.544 -46.739 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 34.947 -35.108 -45.835 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 34.307 -33.678 -46.536 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 35.398 -35.148 -44.608 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 35.819 -36.439 -44.339 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 36.968 -41.920 -44.917 0.00 0.00 0.001 N ATOM 17 O UNL d 1 37.352 -42.429 -45.984 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 35.838 -42.152 -44.453 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 3 REMARK VINA RESULT: -4.0 3.673 5.625 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 39.640 -34.621 -47.239 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 37.809 -35.802 -46.305 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 37.434 -34.071 -47.698 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 35.627 -34.736 -46.430 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 39.184 -35.372 -46.127 0.00 0.00 0.314 C ATOM 6 C UNL d 1 36.871 -34.896 -46.753 0.00 0.00 0.725 C ATOM 7 C UNL d 1 38.751 -33.545 -47.465 0.00 0.00 0.313 C ATOM 8 C UNL d 1 36.770 -33.714 -48.934 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 37.605 -37.244 -46.507 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 37.692 -38.117 -45.285 0.00 0.00 0.021 A ATOM 11 S UNL d 1 39.226 -38.548 -44.621 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 38.430 -39.419 -43.400 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 39.337 -40.206 -42.174 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 37.122 -39.456 -43.441 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 36.698 -38.710 -44.527 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 35.144 -35.390 -45.362 0.00 0.00 0.001 N ATOM 17 O UNL d 1 35.324 -34.960 -44.210 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 34.454 -36.399 -45.581 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 4 REMARK VINA RESULT: -4.0 3.393 6.015 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 37.603 -34.567 -48.871 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 36.832 -35.713 -46.946 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 35.423 -34.388 -48.102 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 34.732 -34.958 -45.977 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 37.967 -35.100 -47.610 0.00 0.00 0.314 C ATOM 6 C UNL d 1 35.627 -35.042 -46.910 0.00 0.00 0.725 C ATOM 7 C UNL d 1 36.518 -33.677 -48.701 0.00 0.00 0.313 C ATOM 8 C UNL d 1 34.154 -34.392 -48.800 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 36.869 -37.178 -46.821 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 37.804 -37.745 -45.788 0.00 0.00 0.021 A ATOM 11 S UNL d 1 37.193 -38.667 -44.463 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 38.783 -38.882 -43.906 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 39.083 -39.820 -42.501 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 39.743 -38.310 -44.588 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 39.179 -37.653 -45.668 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 35.031 -35.409 -44.749 0.00 0.00 0.001 N ATOM 17 O UNL d 1 34.574 -36.487 -44.331 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 35.836 -34.739 -44.080 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 5 REMARK VINA RESULT: -3.9 3.433 5.097 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 35.055 -35.764 -47.298 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 37.379 -36.199 -47.462 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 36.615 -34.762 -45.905 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 38.876 -34.648 -46.337 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 36.115 -36.119 -48.169 0.00 0.00 0.314 C ATOM 6 C UNL d 1 37.728 -35.193 -46.586 0.00 0.00 0.725 C ATOM 7 C UNL d 1 35.390 -34.564 -46.629 0.00 0.00 0.313 C ATOM 8 C UNL d 1 36.607 -34.509 -44.478 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 37.950 -37.546 -47.311 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 37.837 -38.180 -45.952 0.00 0.00 0.021 A ATOM 11 S UNL d 1 39.245 -38.459 -44.993 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 38.259 -39.105 -43.770 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 38.956 -39.641 -42.297 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 36.973 -39.168 -44.004 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 36.731 -38.640 -45.260 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 39.911 -34.913 -47.150 0.00 0.00 0.001 N ATOM 17 O UNL d 1 39.985 -34.406 -48.282 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 40.820 -35.627 -46.694 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 6 REMARK VINA RESULT: -3.9 1.919 3.359 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 38.781 -38.280 -48.579 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 38.457 -39.011 -46.348 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 39.689 -37.169 -46.757 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 39.936 -38.084 -44.655 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 38.563 -39.402 -47.741 0.00 0.00 0.314 C ATOM 6 C UNL d 1 39.376 -38.128 -45.822 0.00 0.00 0.725 C ATOM 7 C UNL d 1 39.914 -37.572 -48.117 0.00 0.00 0.313 C ATOM 8 C UNL d 1 39.786 -35.759 -46.442 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 37.125 -39.146 -45.739 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 36.368 -37.872 -45.479 0.00 0.00 0.021 A ATOM 11 S UNL d 1 36.044 -36.766 -46.763 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 35.226 -35.762 -45.665 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 34.488 -34.311 -46.210 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 35.186 -36.144 -44.414 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 35.846 -37.356 -44.306 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 39.800 -39.134 -43.830 0.00 0.00 0.001 N ATOM 17 O UNL d 1 40.256 -40.250 -44.128 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 39.263 -38.922 -42.729 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 7 REMARK VINA RESULT: -3.9 2.348 3.027 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 40.305 -39.059 -46.040 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 38.466 -37.610 -45.674 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 38.771 -39.395 -44.333 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 36.678 -38.431 -44.245 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 39.380 -38.175 -46.649 0.00 0.00 0.314 C ATOM 6 C UNL d 1 37.873 -38.438 -44.745 0.00 0.00 0.725 C ATOM 7 C UNL d 1 39.594 -40.044 -45.316 0.00 0.00 0.313 C ATOM 8 C UNL d 1 38.944 -39.774 -42.946 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 38.626 -36.175 -45.394 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 37.636 -35.246 -46.042 0.00 0.00 0.021 A ATOM 11 S UNL d 1 37.301 -35.359 -47.731 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 36.185 -34.088 -47.575 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 35.291 -33.555 -48.939 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 36.046 -33.551 -46.390 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 36.883 -34.214 -45.509 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 35.746 -37.644 -44.802 0.00 0.00 0.001 N ATOM 17 O UNL d 1 35.367 -37.824 -45.972 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 35.230 -36.777 -44.076 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 8 REMARK VINA RESULT: -3.9 1.885 3.142 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 39.039 -39.317 -47.779 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 38.125 -39.520 -45.603 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 39.764 -38.024 -45.996 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 39.385 -38.523 -43.777 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 38.431 -40.196 -46.849 0.00 0.00 0.314 C ATOM 6 C UNL d 1 39.078 -38.710 -45.022 0.00 0.00 0.725 C ATOM 7 C UNL d 1 40.175 -38.725 -47.180 0.00 0.00 0.313 C ATOM 8 C UNL d 1 40.081 -36.615 -45.897 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 36.697 -39.310 -45.315 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 36.207 -37.888 -45.328 0.00 0.00 0.021 A ATOM 11 S UNL d 1 36.359 -36.920 -46.748 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 35.607 -35.636 -45.929 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 35.311 -34.153 -46.741 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 35.271 -35.833 -44.680 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 35.620 -37.127 -44.333 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 38.872 -39.348 -42.851 0.00 0.00 0.001 N ATOM 17 O UNL d 1 37.776 -39.112 -42.315 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 39.506 -40.389 -42.607 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL MODEL 9 REMARK VINA RESULT: -3.8 3.455 5.237 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 35.271 -37.208 -47.045 0.00 0.00 -0.352 OA ATOM 2 N UNL d 1 37.218 -36.282 -46.063 0.00 0.00 -0.188 N ATOM 3 N UNL d 1 35.183 -35.643 -45.336 0.00 0.00 -0.198 N ATOM 4 N UNL d 1 36.933 -34.270 -44.726 0.00 0.00 0.083 NA ATOM 5 C UNL d 1 36.623 -36.845 -47.260 0.00 0.00 0.314 C ATOM 6 C UNL d 1 36.522 -35.332 -45.346 0.00 0.00 0.725 C ATOM 7 C UNL d 1 34.564 -36.086 -46.555 0.00 0.00 0.313 C ATOM 8 C UNL d 1 34.360 -35.564 -44.147 0.00 0.00 0.171 C ENDROOT BRANCH 2 9 ATOM 9 C UNL d 1 38.247 -37.102 -45.405 0.00 0.00 0.191 C BRANCH 9 10 ATOM 10 C UNL d 1 37.825 -38.468 -44.938 0.00 0.00 0.021 A ATOM 11 S UNL d 1 38.278 -39.878 -45.824 0.00 0.00 -0.060 SA ATOM 12 C UNL d 1 37.474 -40.834 -44.674 0.00 0.00 0.167 A ATOM 13 CL UNL d 1 37.483 -42.544 -44.819 0.00 0.00 -0.054 Cl ATOM 14 N UNL d 1 36.865 -40.215 -43.695 0.00 0.00 -0.240 NA ATOM 15 C UNL d 1 37.063 -38.854 -43.849 0.00 0.00 0.135 A ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 4 16 ATOM 16 N UNL d 1 38.193 -33.852 -44.920 0.00 0.00 0.001 N ATOM 17 O UNL d 1 38.602 -33.545 -46.053 0.00 0.00 -0.515 OA ATOM 18 O UNL d 1 38.906 -33.717 -43.911 0.00 0.00 -0.515 OA ENDBRANCH 4 16 TORSDOF 3 ENDMDL