MODEL 1 REMARK VINA RESULT: -7.9 0.000 0.000 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 27.393 0.248 20.336 0.00 0.00 +0.015 C ATOM 2 C LIG 1 27.431 -0.580 19.015 0.00 0.00 +0.021 C ATOM 3 C LIG 1 26.437 -0.582 21.245 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 25.693 4.246 19.775 0.00 0.00 +0.117 A ATOM 5 C LIG 1 26.277 3.594 18.703 0.00 0.00 +0.046 A ATOM 6 C LIG 1 26.829 2.319 18.873 0.00 0.00 +0.008 A ATOM 7 C LIG 1 26.796 1.664 20.119 0.00 0.00 -0.037 A ATOM 8 C LIG 1 26.192 2.362 21.186 0.00 0.00 +0.008 A ATOM 9 C LIG 1 25.646 3.640 21.022 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 25.177 5.490 19.567 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 24.216 5.450 19.701 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 28.810 0.339 20.970 0.00 0.00 -0.037 A ATOM 13 C LIG 1 29.599 1.500 20.836 0.00 0.00 +0.008 A ATOM 14 C LIG 1 30.877 1.596 21.401 0.00 0.00 +0.046 A ATOM 15 C LIG 1 31.388 0.526 22.120 0.00 0.00 +0.117 A ATOM 16 C LIG 1 30.648 -0.635 22.266 0.00 0.00 +0.046 A ATOM 17 C LIG 1 29.378 -0.733 21.686 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 32.621 0.579 22.698 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 32.876 -0.320 22.963 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -7.9 1.508 1.836 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 27.400 -0.291 20.638 0.00 0.00 +0.015 C ATOM 2 C LIG 1 27.751 -1.048 19.320 0.00 0.00 +0.021 C ATOM 3 C LIG 1 25.997 -0.860 21.009 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 27.046 4.035 20.040 0.00 0.00 +0.117 A ATOM 5 C LIG 1 28.138 3.359 19.520 0.00 0.00 +0.046 A ATOM 6 C LIG 1 28.263 1.978 19.711 0.00 0.00 +0.008 A ATOM 7 C LIG 1 27.291 1.242 20.416 0.00 0.00 -0.037 A ATOM 8 C LIG 1 26.195 1.967 20.930 0.00 0.00 +0.008 A ATOM 9 C LIG 1 26.070 3.349 20.747 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 26.969 5.380 19.838 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 26.109 5.691 20.166 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 28.435 -0.614 21.751 0.00 0.00 -0.037 A ATOM 13 C LIG 1 29.802 -0.795 21.451 0.00 0.00 +0.008 A ATOM 14 C LIG 1 30.745 -1.088 22.443 0.00 0.00 +0.046 A ATOM 15 C LIG 1 30.337 -1.199 23.763 0.00 0.00 +0.117 A ATOM 16 C LIG 1 29.002 -1.037 24.098 0.00 0.00 +0.046 A ATOM 17 C LIG 1 28.059 -0.762 23.101 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 31.221 -1.470 24.764 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 31.181 -2.420 24.962 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -7.9 0.083 5.645 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 27.372 0.289 20.371 0.00 0.00 +0.015 C ATOM 2 C LIG 1 26.384 -0.563 21.225 0.00 0.00 +0.021 C ATOM 3 C LIG 1 27.445 -0.497 19.026 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 31.371 0.515 22.146 0.00 0.00 +0.117 A ATOM 5 C LIG 1 30.605 -0.623 22.328 0.00 0.00 +0.046 A ATOM 6 C LIG 1 29.323 -0.703 21.770 0.00 0.00 +0.008 A ATOM 7 C LIG 1 28.787 0.351 21.007 0.00 0.00 -0.037 A ATOM 8 C LIG 1 29.599 1.494 20.845 0.00 0.00 +0.008 A ATOM 9 C LIG 1 30.878 1.580 21.408 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 32.609 0.554 22.714 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 32.976 -0.346 22.715 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 26.809 1.720 20.140 0.00 0.00 -0.037 A ATOM 13 C LIG 1 26.181 2.436 21.180 0.00 0.00 +0.008 A ATOM 14 C LIG 1 25.667 3.725 20.986 0.00 0.00 +0.046 A ATOM 15 C LIG 1 25.780 4.325 19.742 0.00 0.00 +0.117 A ATOM 16 C LIG 1 26.382 3.651 18.692 0.00 0.00 +0.046 A ATOM 17 C LIG 1 26.878 2.356 18.885 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 25.308 5.582 19.510 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 25.868 6.002 18.837 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -7.9 1.323 5.669 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 27.102 -0.227 20.038 0.00 0.00 +0.015 C ATOM 2 C LIG 1 26.035 -0.514 21.139 0.00 0.00 +0.021 C ATOM 3 C LIG 1 27.190 -1.582 19.270 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 31.023 0.674 21.771 0.00 0.00 +0.117 A ATOM 5 C LIG 1 30.312 1.674 21.130 0.00 0.00 +0.046 A ATOM 6 C LIG 1 29.061 1.395 20.567 0.00 0.00 +0.008 A ATOM 7 C LIG 1 28.489 0.110 20.646 0.00 0.00 -0.037 A ATOM 8 C LIG 1 29.246 -0.881 21.308 0.00 0.00 +0.008 A ATOM 9 C LIG 1 30.500 -0.607 21.865 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 32.240 0.988 22.297 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 32.609 0.193 22.715 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 26.624 0.909 19.091 0.00 0.00 -0.037 A ATOM 13 C LIG 1 26.401 0.673 17.717 0.00 0.00 +0.008 A ATOM 14 C LIG 1 25.972 1.687 16.852 0.00 0.00 +0.046 A ATOM 15 C LIG 1 25.750 2.962 17.351 0.00 0.00 +0.117 A ATOM 16 C LIG 1 25.965 3.236 18.691 0.00 0.00 +0.046 A ATOM 17 C LIG 1 26.411 2.224 19.549 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 25.319 3.976 16.550 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 24.664 4.499 17.040 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -7.8 1.315 2.218 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 27.125 -0.269 20.030 0.00 0.00 +0.015 C ATOM 2 C LIG 1 27.175 -1.635 19.279 0.00 0.00 +0.021 C ATOM 3 C LIG 1 26.066 -0.518 21.146 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 25.757 2.948 17.389 0.00 0.00 +0.117 A ATOM 5 C LIG 1 25.977 3.211 18.731 0.00 0.00 +0.046 A ATOM 6 C LIG 1 26.408 2.188 19.584 0.00 0.00 +0.008 A ATOM 7 C LIG 1 26.641 0.883 19.109 0.00 0.00 -0.037 A ATOM 8 C LIG 1 26.405 0.656 17.736 0.00 0.00 +0.008 A ATOM 9 C LIG 1 25.967 1.675 16.882 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 25.330 3.971 16.596 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 26.077 4.570 16.438 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 28.509 0.068 20.652 0.00 0.00 -0.037 A ATOM 13 C LIG 1 29.269 -0.913 21.323 0.00 0.00 +0.008 A ATOM 14 C LIG 1 30.517 -0.624 21.889 0.00 0.00 +0.046 A ATOM 15 C LIG 1 31.032 0.659 21.788 0.00 0.00 +0.117 A ATOM 16 C LIG 1 30.313 1.653 21.146 0.00 0.00 +0.046 A ATOM 17 C LIG 1 29.058 1.364 20.596 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 32.247 0.983 22.312 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 32.127 1.221 23.246 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -7.8 1.497 5.655 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 27.362 -0.278 20.639 0.00 0.00 +0.015 C ATOM 2 C LIG 1 25.963 -0.900 20.934 0.00 0.00 +0.021 C ATOM 3 C LIG 1 27.796 -0.991 19.322 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 30.298 -1.181 23.763 0.00 0.00 +0.117 A ATOM 5 C LIG 1 28.961 -1.052 24.097 0.00 0.00 +0.046 A ATOM 6 C LIG 1 28.016 -0.758 23.108 0.00 0.00 +0.008 A ATOM 7 C LIG 1 28.388 -0.598 21.759 0.00 0.00 -0.037 A ATOM 8 C LIG 1 29.760 -0.737 21.460 0.00 0.00 +0.008 A ATOM 9 C LIG 1 30.710 -1.025 22.448 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 31.185 -1.460 24.759 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 30.863 -1.055 25.581 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 27.248 1.257 20.419 0.00 0.00 -0.037 A ATOM 13 C LIG 1 26.155 1.991 20.928 0.00 0.00 +0.008 A ATOM 14 C LIG 1 26.039 3.373 20.736 0.00 0.00 +0.046 A ATOM 15 C LIG 1 27.023 4.051 20.035 0.00 0.00 +0.117 A ATOM 16 C LIG 1 28.107 3.365 19.512 0.00 0.00 +0.046 A ATOM 17 C LIG 1 28.211 1.981 19.690 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 26.959 5.397 19.835 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 27.807 5.696 19.469 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -7.5 1.814 2.443 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 26.685 1.046 20.688 0.00 0.00 +0.015 C ATOM 2 C LIG 1 26.035 -0.305 21.117 0.00 0.00 +0.021 C ATOM 3 C LIG 1 25.967 2.088 21.599 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 25.869 2.044 16.501 0.00 0.00 +0.117 A ATOM 5 C LIG 1 26.268 0.761 16.833 0.00 0.00 +0.046 A ATOM 6 C LIG 1 26.537 0.433 18.167 0.00 0.00 +0.008 A ATOM 7 C LIG 1 26.400 1.382 19.199 0.00 0.00 -0.037 A ATOM 8 C LIG 1 25.992 2.678 18.819 0.00 0.00 +0.008 A ATOM 9 C LIG 1 25.729 3.011 17.485 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 25.626 2.322 15.189 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 26.120 1.688 14.644 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 28.214 1.036 20.967 0.00 0.00 -0.037 A ATOM 13 C LIG 1 29.029 2.137 20.627 0.00 0.00 +0.008 A ATOM 14 C LIG 1 30.407 2.141 20.872 0.00 0.00 +0.046 A ATOM 15 C LIG 1 30.998 1.040 21.472 0.00 0.00 +0.117 A ATOM 16 C LIG 1 30.235 -0.064 21.812 0.00 0.00 +0.046 A ATOM 17 C LIG 1 28.860 -0.072 21.550 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 32.333 1.005 21.741 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 32.744 0.330 21.177 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -6.8 1.590 2.269 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 27.154 -0.418 19.296 0.00 0.00 +0.015 C ATOM 2 C LIG 1 27.529 -1.632 18.391 0.00 0.00 +0.021 C ATOM 3 C LIG 1 26.033 -0.995 20.214 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 25.552 2.961 17.014 0.00 0.00 +0.117 A ATOM 5 C LIG 1 25.687 1.725 16.404 0.00 0.00 +0.046 A ATOM 6 C LIG 1 26.203 0.641 17.122 0.00 0.00 +0.008 A ATOM 7 C LIG 1 26.584 0.767 18.472 0.00 0.00 -0.037 A ATOM 8 C LIG 1 26.431 2.042 19.057 0.00 0.00 +0.008 A ATOM 9 C LIG 1 25.922 3.131 18.339 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 25.053 3.991 16.275 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 24.239 4.309 16.700 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 28.375 0.036 20.143 0.00 0.00 -0.037 A ATOM 13 C LIG 1 28.955 -0.815 21.108 0.00 0.00 +0.008 A ATOM 14 C LIG 1 30.055 -0.419 21.879 0.00 0.00 +0.046 A ATOM 15 C LIG 1 30.602 0.841 21.692 0.00 0.00 +0.117 A ATOM 16 C LIG 1 30.056 1.709 20.761 0.00 0.00 +0.046 A ATOM 17 C LIG 1 28.946 1.316 20.004 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 31.681 1.264 22.409 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 32.339 1.623 21.792 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -6.8 2.465 3.633 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 28.704 1.604 20.713 0.00 0.00 +0.015 C ATOM 2 C LIG 1 28.000 2.816 21.398 0.00 0.00 +0.021 C ATOM 3 C LIG 1 29.963 2.249 20.060 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 26.190 -0.141 17.577 0.00 0.00 +0.117 A ATOM 5 C LIG 1 27.000 -0.963 18.341 0.00 0.00 +0.046 A ATOM 6 C LIG 1 27.812 -0.415 19.342 0.00 0.00 +0.008 A ATOM 7 C LIG 1 27.820 0.968 19.606 0.00 0.00 -0.037 A ATOM 8 C LIG 1 26.980 1.772 18.806 0.00 0.00 +0.008 A ATOM 9 C LIG 1 26.173 1.228 17.799 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 25.423 -0.715 16.609 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 25.664 -1.654 16.541 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 29.118 0.539 21.767 0.00 0.00 -0.037 A ATOM 13 C LIG 1 28.154 -0.121 22.560 0.00 0.00 +0.008 A ATOM 14 C LIG 1 28.513 -1.081 23.514 0.00 0.00 +0.046 A ATOM 15 C LIG 1 29.849 -1.406 23.688 0.00 0.00 +0.117 A ATOM 16 C LIG 1 30.826 -0.774 22.936 0.00 0.00 +0.046 A ATOM 17 C LIG 1 30.465 0.198 21.995 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 30.243 -2.343 24.594 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 31.151 -2.616 24.381 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL