MODEL 1 REMARK VINA RESULT: -2.8 0.000 0.000 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 15.872 2.979 53.414 0.00 0.00 +0.015 C ATOM 2 C LIG 1 14.832 3.602 54.395 0.00 0.00 +0.021 C ATOM 3 C LIG 1 16.926 2.345 54.372 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 17.782 6.060 50.954 0.00 0.00 +0.117 A ATOM 5 C LIG 1 18.177 4.740 50.825 0.00 0.00 +0.046 A ATOM 6 C LIG 1 17.577 3.748 51.611 0.00 0.00 +0.008 A ATOM 7 C LIG 1 16.560 4.057 52.534 0.00 0.00 -0.037 A ATOM 8 C LIG 1 16.186 5.414 52.636 0.00 0.00 +0.008 A ATOM 9 C LIG 1 16.789 6.410 51.857 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 18.399 6.994 50.176 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 17.809 7.216 49.436 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 15.208 1.887 52.529 0.00 0.00 -0.037 A ATOM 13 C LIG 1 14.086 2.178 51.724 0.00 0.00 +0.008 A ATOM 14 C LIG 1 13.478 1.204 50.923 0.00 0.00 +0.046 A ATOM 15 C LIG 1 13.988 -0.085 50.907 0.00 0.00 +0.117 A ATOM 16 C LIG 1 15.083 -0.412 51.690 0.00 0.00 +0.046 A ATOM 17 C LIG 1 15.678 0.559 52.503 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 13.438 -1.061 50.133 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 14.155 -1.596 49.754 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -2.4 1.382 2.134 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 15.937 3.175 53.430 0.00 0.00 +0.015 C ATOM 2 C LIG 1 14.982 4.403 53.545 0.00 0.00 +0.021 C ATOM 3 C LIG 1 16.147 2.751 54.916 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 19.825 4.238 51.714 0.00 0.00 +0.117 A ATOM 5 C LIG 1 18.667 4.514 51.008 0.00 0.00 +0.046 A ATOM 6 C LIG 1 17.420 4.173 51.544 0.00 0.00 +0.008 A ATOM 7 C LIG 1 17.306 3.559 52.806 0.00 0.00 -0.037 A ATOM 8 C LIG 1 18.509 3.295 53.495 0.00 0.00 +0.008 A ATOM 9 C LIG 1 19.759 3.628 52.958 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 21.018 4.580 51.150 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 20.846 5.173 50.401 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 15.266 2.029 52.623 0.00 0.00 -0.037 A ATOM 13 C LIG 1 15.778 0.714 52.652 0.00 0.00 +0.008 A ATOM 14 C LIG 1 15.185 -0.328 51.929 0.00 0.00 +0.046 A ATOM 15 C LIG 1 14.057 -0.073 51.164 0.00 0.00 +0.117 A ATOM 16 C LIG 1 13.529 1.206 51.102 0.00 0.00 +0.046 A ATOM 17 C LIG 1 14.135 2.249 51.812 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 13.438 -1.058 50.455 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 12.890 -1.579 51.064 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -2.3 0.903 5.749 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 15.226 3.997 53.654 0.00 0.00 +0.015 C ATOM 2 C LIG 1 15.938 3.820 55.031 0.00 0.00 +0.021 C ATOM 3 C LIG 1 13.930 4.780 54.025 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 14.175 0.126 51.892 0.00 0.00 +0.117 A ATOM 5 C LIG 1 13.445 1.253 51.554 0.00 0.00 +0.046 A ATOM 6 C LIG 1 13.769 2.493 52.116 0.00 0.00 +0.008 A ATOM 7 C LIG 1 14.839 2.634 53.020 0.00 0.00 -0.037 A ATOM 8 C LIG 1 15.558 1.462 53.339 0.00 0.00 +0.008 A ATOM 9 C LIG 1 15.233 0.219 52.784 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 13.820 -1.062 51.328 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 13.769 -1.733 52.029 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 16.108 4.828 52.680 0.00 0.00 -0.037 A ATOM 13 C LIG 1 17.140 4.224 51.931 0.00 0.00 +0.008 A ATOM 14 C LIG 1 17.943 4.959 51.051 0.00 0.00 +0.046 A ATOM 15 C LIG 1 17.723 6.319 50.899 0.00 0.00 +0.117 A ATOM 16 C LIG 1 16.726 6.951 51.623 0.00 0.00 +0.046 A ATOM 17 C LIG 1 15.936 6.216 52.515 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 18.470 7.073 50.044 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 18.692 7.910 50.485 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -2.3 1.593 5.534 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 16.551 4.042 53.259 0.00 0.00 +0.015 C ATOM 2 C LIG 1 16.872 3.946 54.782 0.00 0.00 +0.021 C ATOM 3 C LIG 1 15.689 5.337 53.161 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 14.154 0.655 51.856 0.00 0.00 +0.117 A ATOM 5 C LIG 1 15.500 0.475 52.124 0.00 0.00 +0.046 A ATOM 6 C LIG 1 16.277 1.553 52.567 0.00 0.00 +0.008 A ATOM 7 C LIG 1 15.717 2.830 52.763 0.00 0.00 -0.037 A ATOM 8 C LIG 1 14.342 2.971 52.478 0.00 0.00 +0.008 A ATOM 9 C LIG 1 13.565 1.898 52.028 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 13.438 -0.420 51.419 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 12.587 -0.103 51.074 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 17.857 4.189 52.428 0.00 0.00 -0.037 A ATOM 13 C LIG 1 17.825 4.594 51.077 0.00 0.00 +0.008 A ATOM 14 C LIG 1 18.993 4.729 50.317 0.00 0.00 +0.046 A ATOM 15 C LIG 1 20.223 4.467 50.901 0.00 0.00 +0.117 A ATOM 16 C LIG 1 20.296 4.059 52.222 0.00 0.00 +0.046 A ATOM 17 C LIG 1 19.125 3.908 52.974 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 21.386 4.599 50.204 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 21.428 5.498 49.841 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -2.3 2.039 3.248 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 18.438 3.638 51.454 0.00 0.00 +0.015 C ATOM 2 C LIG 1 19.825 3.767 52.157 0.00 0.00 +0.021 C ATOM 3 C LIG 1 18.805 3.071 50.049 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 16.494 7.529 50.932 0.00 0.00 +0.117 A ATOM 5 C LIG 1 16.278 6.807 52.093 0.00 0.00 +0.046 A ATOM 6 C LIG 1 16.889 5.559 52.267 0.00 0.00 +0.008 A ATOM 7 C LIG 1 17.741 5.015 51.287 0.00 0.00 -0.037 A ATOM 8 C LIG 1 17.935 5.782 50.118 0.00 0.00 +0.008 A ATOM 9 C LIG 1 17.319 7.026 49.938 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 15.871 8.734 50.801 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 16.478 9.429 51.106 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 17.521 2.646 52.223 0.00 0.00 -0.037 A ATOM 13 C LIG 1 16.315 2.176 51.661 0.00 0.00 +0.008 A ATOM 14 C LIG 1 15.478 1.284 52.343 0.00 0.00 +0.046 A ATOM 15 C LIG 1 15.839 0.837 53.604 0.00 0.00 +0.117 A ATOM 16 C LIG 1 17.011 1.281 54.195 0.00 0.00 +0.046 A ATOM 17 C LIG 1 17.836 2.187 53.517 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 15.064 -0.042 54.299 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 14.132 0.146 54.101 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -2.2 2.026 2.824 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 14.678 4.594 53.920 0.00 0.00 +0.015 C ATOM 2 C LIG 1 13.438 4.564 54.867 0.00 0.00 +0.021 C ATOM 3 C LIG 1 15.880 4.603 54.912 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 14.732 8.233 51.482 0.00 0.00 +0.117 A ATOM 5 C LIG 1 15.915 7.557 51.729 0.00 0.00 +0.046 A ATOM 6 C LIG 1 15.909 6.397 52.512 0.00 0.00 +0.008 A ATOM 7 C LIG 1 14.716 5.882 53.054 0.00 0.00 -0.037 A ATOM 8 C LIG 1 13.532 6.599 52.779 0.00 0.00 +0.008 A ATOM 9 C LIG 1 13.535 7.764 52.002 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 14.784 9.363 50.721 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 15.544 9.894 51.011 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 14.717 3.325 53.023 0.00 0.00 -0.037 A ATOM 13 C LIG 1 15.921 2.626 52.795 0.00 0.00 +0.008 A ATOM 14 C LIG 1 15.972 1.483 51.988 0.00 0.00 +0.046 A ATOM 15 C LIG 1 14.809 1.011 51.398 0.00 0.00 +0.117 A ATOM 16 C LIG 1 13.609 1.674 51.590 0.00 0.00 +0.046 A ATOM 17 C LIG 1 13.565 2.827 52.383 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 14.808 -0.105 50.617 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 15.367 -0.778 51.039 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -2.1 3.011 4.486 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 18.600 4.398 50.913 0.00 0.00 +0.015 C ATOM 2 C LIG 1 19.050 3.254 49.952 0.00 0.00 +0.021 C ATOM 3 C LIG 1 18.249 5.562 49.938 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 21.840 5.614 53.600 0.00 0.00 +0.117 A ATOM 5 C LIG 1 21.260 6.550 52.761 0.00 0.00 +0.046 A ATOM 6 C LIG 1 20.228 6.170 51.894 0.00 0.00 +0.008 A ATOM 7 C LIG 1 19.747 4.847 51.859 0.00 0.00 -0.037 A ATOM 8 C LIG 1 20.365 3.924 52.729 0.00 0.00 +0.008 A ATOM 9 C LIG 1 21.402 4.298 53.592 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 22.847 6.025 54.421 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 22.598 6.879 54.810 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 17.348 3.971 51.730 0.00 0.00 -0.037 A ATOM 13 C LIG 1 16.567 4.920 52.423 0.00 0.00 +0.008 A ATOM 14 C LIG 1 15.438 4.550 53.163 0.00 0.00 +0.046 A ATOM 15 C LIG 1 15.064 3.217 53.219 0.00 0.00 +0.117 A ATOM 16 C LIG 1 15.810 2.253 52.560 0.00 0.00 +0.046 A ATOM 17 C LIG 1 16.948 2.625 51.835 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 13.965 2.812 53.915 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 14.144 2.919 54.864 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -2.1 3.008 6.557 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 18.595 4.431 50.907 0.00 0.00 +0.015 C ATOM 2 C LIG 1 18.230 5.597 49.938 0.00 0.00 +0.021 C ATOM 3 C LIG 1 19.041 3.293 49.939 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 15.146 3.033 53.217 0.00 0.00 +0.117 A ATOM 5 C LIG 1 15.435 4.386 53.171 0.00 0.00 +0.046 A ATOM 6 C LIG 1 16.539 4.843 52.441 0.00 0.00 +0.008 A ATOM 7 C LIG 1 17.369 3.954 51.731 0.00 0.00 -0.037 A ATOM 8 C LIG 1 17.040 2.584 51.803 0.00 0.00 +0.008 A ATOM 9 C LIG 1 15.941 2.123 52.539 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 14.067 2.632 53.947 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 13.995 3.203 54.730 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 19.764 4.840 51.846 0.00 0.00 -0.037 A ATOM 13 C LIG 1 20.205 6.178 51.927 0.00 0.00 +0.008 A ATOM 14 C LIG 1 21.258 6.561 52.768 0.00 0.00 +0.046 A ATOM 15 C LIG 1 21.887 5.608 53.553 0.00 0.00 +0.117 A ATOM 16 C LIG 1 21.489 4.282 53.496 0.00 0.00 +0.046 A ATOM 17 C LIG 1 20.448 3.900 52.641 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 22.906 5.936 54.395 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 23.282 6.784 54.108 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -2.0 2.095 2.699 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 17.043 3.901 53.212 0.00 0.00 +0.015 C ATOM 2 C LIG 1 16.192 5.109 52.711 0.00 0.00 +0.021 C ATOM 3 C LIG 1 17.184 4.179 54.740 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 20.998 3.830 51.330 0.00 0.00 +0.117 A ATOM 5 C LIG 1 20.888 3.650 52.698 0.00 0.00 +0.046 A ATOM 6 C LIG 1 19.629 3.678 53.310 0.00 0.00 +0.008 A ATOM 7 C LIG 1 18.452 3.873 52.563 0.00 0.00 -0.037 A ATOM 8 C LIG 1 18.607 4.052 51.171 0.00 0.00 +0.008 A ATOM 9 C LIG 1 19.865 4.033 50.557 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 22.243 3.805 50.777 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 22.898 3.811 51.494 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 16.295 2.561 52.965 0.00 0.00 -0.037 A ATOM 13 C LIG 1 15.171 2.495 52.116 0.00 0.00 +0.008 A ATOM 14 C LIG 1 14.487 1.295 51.885 0.00 0.00 +0.046 A ATOM 15 C LIG 1 14.923 0.131 52.499 0.00 0.00 +0.117 A ATOM 16 C LIG 1 16.018 0.156 53.347 0.00 0.00 +0.046 A ATOM 17 C LIG 1 16.688 1.360 53.589 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 14.298 -1.062 52.293 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 14.717 -1.731 52.858 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL