MODEL 1 REMARK VINA RESULT: -7.8 0.000 0.000 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 64.665 44.916 33.270 0.00 0.00 +0.015 C ATOM 2 C LIG 1 64.628 43.469 33.852 0.00 0.00 +0.021 C ATOM 3 C LIG 1 66.133 45.366 33.537 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 61.959 47.617 35.407 0.00 0.00 +0.117 A ATOM 5 C LIG 1 61.474 46.850 34.362 0.00 0.00 +0.046 A ATOM 6 C LIG 1 62.332 45.988 33.668 0.00 0.00 +0.008 A ATOM 7 C LIG 1 63.691 45.867 34.016 0.00 0.00 -0.037 A ATOM 8 C LIG 1 64.146 46.666 35.087 0.00 0.00 +0.008 A ATOM 9 C LIG 1 63.292 47.535 35.778 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 61.090 48.449 36.049 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 61.209 49.347 35.699 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 64.364 44.904 31.745 0.00 0.00 -0.037 A ATOM 13 C LIG 1 63.996 43.716 31.080 0.00 0.00 +0.008 A ATOM 14 C LIG 1 63.723 43.690 29.706 0.00 0.00 +0.046 A ATOM 15 C LIG 1 63.807 44.862 28.971 0.00 0.00 +0.117 A ATOM 16 C LIG 1 64.174 46.048 29.586 0.00 0.00 +0.046 A ATOM 17 C LIG 1 64.463 46.067 30.955 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 63.538 44.889 27.636 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 62.651 44.519 27.493 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 2 REMARK VINA RESULT: -7.8 0.404 5.682 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 64.694 45.179 33.551 0.00 0.00 +0.015 C ATOM 2 C LIG 1 66.145 45.695 33.800 0.00 0.00 +0.021 C ATOM 3 C LIG 1 64.706 43.763 34.202 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 63.797 44.752 29.284 0.00 0.00 +0.117 A ATOM 5 C LIG 1 63.880 46.016 29.843 0.00 0.00 +0.046 A ATOM 6 C LIG 1 64.160 46.164 31.207 0.00 0.00 +0.008 A ATOM 7 C LIG 1 64.375 45.047 32.037 0.00 0.00 -0.037 A ATOM 8 C LIG 1 64.282 43.777 31.430 0.00 0.00 +0.008 A ATOM 9 C LIG 1 63.995 43.626 30.068 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 63.514 44.655 27.955 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 63.677 43.741 27.671 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 63.655 46.097 34.255 0.00 0.00 -0.037 A ATOM 13 C LIG 1 64.062 47.156 35.094 0.00 0.00 +0.008 A ATOM 14 C LIG 1 63.138 47.989 35.735 0.00 0.00 +0.046 A ATOM 15 C LIG 1 61.781 47.781 35.542 0.00 0.00 +0.117 A ATOM 16 C LIG 1 61.341 46.747 34.733 0.00 0.00 +0.046 A ATOM 17 C LIG 1 62.267 45.904 34.107 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 60.845 48.575 36.134 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 60.236 48.010 36.638 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 3 REMARK VINA RESULT: -7.7 4.956 6.339 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 60.204 46.822 28.942 0.00 0.00 +0.015 C ATOM 2 C LIG 1 60.677 46.307 27.548 0.00 0.00 +0.021 C ATOM 3 C LIG 1 60.068 48.360 28.722 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 63.204 46.027 32.034 0.00 0.00 +0.117 A ATOM 5 C LIG 1 62.150 46.882 32.307 0.00 0.00 +0.046 A ATOM 6 C LIG 1 61.190 47.147 31.324 0.00 0.00 +0.008 A ATOM 7 C LIG 1 61.258 46.552 30.050 0.00 0.00 -0.037 A ATOM 8 C LIG 1 62.347 45.687 29.811 0.00 0.00 +0.008 A ATOM 9 C LIG 1 63.314 45.425 30.789 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 64.121 45.803 33.017 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 64.828 45.242 32.657 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 58.832 46.200 29.323 0.00 0.00 -0.037 A ATOM 13 C LIG 1 57.619 46.798 28.921 0.00 0.00 +0.008 A ATOM 14 C LIG 1 56.376 46.249 29.258 0.00 0.00 +0.046 A ATOM 15 C LIG 1 56.323 45.081 30.002 0.00 0.00 +0.117 A ATOM 16 C LIG 1 57.492 44.468 30.424 0.00 0.00 +0.046 A ATOM 17 C LIG 1 58.733 45.029 30.100 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 55.137 44.503 30.342 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 55.305 43.833 31.024 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 4 REMARK VINA RESULT: -7.7 4.977 6.449 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 60.171 46.800 28.902 0.00 0.00 +0.015 C ATOM 2 C LIG 1 60.049 48.331 28.631 0.00 0.00 +0.021 C ATOM 3 C LIG 1 60.612 46.230 27.519 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 56.306 45.065 30.018 0.00 0.00 +0.117 A ATOM 5 C LIG 1 57.476 44.453 30.434 0.00 0.00 +0.046 A ATOM 6 C LIG 1 58.716 44.996 30.077 0.00 0.00 +0.008 A ATOM 7 C LIG 1 58.811 46.171 29.307 0.00 0.00 -0.037 A ATOM 8 C LIG 1 57.595 46.764 28.903 0.00 0.00 +0.008 A ATOM 9 C LIG 1 56.353 46.220 29.251 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 55.121 44.498 30.381 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 54.571 45.178 30.804 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 61.253 46.516 29.982 0.00 0.00 -0.037 A ATOM 13 C LIG 1 62.327 45.636 29.730 0.00 0.00 +0.008 A ATOM 14 C LIG 1 63.307 45.370 30.693 0.00 0.00 +0.046 A ATOM 15 C LIG 1 63.234 45.989 31.932 0.00 0.00 +0.117 A ATOM 16 C LIG 1 62.190 46.852 32.221 0.00 0.00 +0.046 A ATOM 17 C LIG 1 61.202 47.102 31.262 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 64.172 45.771 32.895 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 63.768 45.247 33.606 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 5 REMARK VINA RESULT: -7.5 4.262 6.637 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 60.862 46.984 29.124 0.00 0.00 +0.015 C ATOM 2 C LIG 1 60.757 47.559 27.678 0.00 0.00 +0.021 C ATOM 3 C LIG 1 61.174 48.247 29.984 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 64.167 44.141 29.561 0.00 0.00 +0.117 A ATOM 5 C LIG 1 63.261 43.984 28.525 0.00 0.00 +0.046 A ATOM 6 C LIG 1 62.198 44.884 28.380 0.00 0.00 +0.008 A ATOM 7 C LIG 1 62.027 45.967 29.263 0.00 0.00 -0.037 A ATOM 8 C LIG 1 62.971 46.092 30.305 0.00 0.00 +0.008 A ATOM 9 C LIG 1 64.030 45.190 30.457 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 65.181 43.238 29.669 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 65.167 42.664 28.886 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 59.516 46.343 29.562 0.00 0.00 -0.037 A ATOM 13 C LIG 1 58.431 46.234 28.666 0.00 0.00 +0.008 A ATOM 14 C LIG 1 57.212 45.660 29.046 0.00 0.00 +0.046 A ATOM 15 C LIG 1 57.058 45.175 30.336 0.00 0.00 +0.117 A ATOM 16 C LIG 1 58.096 45.271 31.248 0.00 0.00 +0.046 A ATOM 17 C LIG 1 59.307 45.861 30.869 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 55.895 44.596 30.746 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 55.807 43.735 30.306 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 6 REMARK VINA RESULT: -7.4 4.232 5.724 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 60.952 47.061 29.414 0.00 0.00 +0.015 C ATOM 2 C LIG 1 61.253 48.237 30.394 0.00 0.00 +0.021 C ATOM 3 C LIG 1 60.903 47.764 28.024 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 57.057 45.208 30.182 0.00 0.00 +0.117 A ATOM 5 C LIG 1 58.009 45.240 31.186 0.00 0.00 +0.046 A ATOM 6 C LIG 1 59.259 45.824 30.949 0.00 0.00 +0.008 A ATOM 7 C LIG 1 59.577 46.400 29.704 0.00 0.00 -0.037 A ATOM 8 C LIG 1 58.580 46.347 28.708 0.00 0.00 +0.008 A ATOM 9 C LIG 1 57.331 45.757 28.939 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 55.857 44.622 30.453 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 55.937 43.667 30.293 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 62.091 46.004 29.455 0.00 0.00 -0.037 A ATOM 13 C LIG 1 63.021 45.970 30.515 0.00 0.00 +0.008 A ATOM 14 C LIG 1 64.053 45.024 30.564 0.00 0.00 +0.046 A ATOM 15 C LIG 1 64.168 44.086 29.550 0.00 0.00 +0.117 A ATOM 16 C LIG 1 63.280 44.092 28.487 0.00 0.00 +0.046 A ATOM 17 C LIG 1 62.261 45.050 28.433 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 65.147 43.138 29.562 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 65.704 43.260 28.776 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 7 REMARK VINA RESULT: -7.3 2.271 3.412 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 63.980 44.684 30.266 0.00 0.00 +0.015 C ATOM 2 C LIG 1 63.488 43.249 29.905 0.00 0.00 +0.021 C ATOM 3 C LIG 1 65.441 44.704 29.721 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 64.058 45.308 34.602 0.00 0.00 +0.117 A ATOM 5 C LIG 1 63.603 46.319 33.773 0.00 0.00 +0.046 A ATOM 6 C LIG 1 63.580 46.133 32.386 0.00 0.00 +0.008 A ATOM 7 C LIG 1 64.000 44.923 31.800 0.00 0.00 -0.037 A ATOM 8 C LIG 1 64.456 43.917 32.679 0.00 0.00 +0.008 A ATOM 9 C LIG 1 64.488 44.103 34.066 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 64.071 45.536 35.945 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 64.424 46.427 36.103 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 63.114 45.760 29.552 0.00 0.00 -0.037 A ATOM 13 C LIG 1 61.707 45.750 29.651 0.00 0.00 +0.008 A ATOM 14 C LIG 1 60.913 46.712 29.013 0.00 0.00 +0.046 A ATOM 15 C LIG 1 61.519 47.710 28.265 0.00 0.00 +0.117 A ATOM 16 C LIG 1 62.897 47.748 28.136 0.00 0.00 +0.046 A ATOM 17 C LIG 1 63.686 46.775 28.761 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 60.789 48.674 27.638 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 59.871 48.620 27.952 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 8 REMARK VINA RESULT: -7.3 3.221 5.481 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 63.276 45.139 28.869 0.00 0.00 +0.015 C ATOM 2 C LIG 1 64.246 46.058 28.064 0.00 0.00 +0.021 C ATOM 3 C LIG 1 63.266 43.821 28.036 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 59.233 46.820 28.998 0.00 0.00 +0.117 A ATOM 5 C LIG 1 59.532 45.700 29.754 0.00 0.00 +0.046 A ATOM 6 C LIG 1 60.819 45.151 29.715 0.00 0.00 +0.008 A ATOM 7 C LIG 1 61.838 45.721 28.927 0.00 0.00 -0.037 A ATOM 8 C LIG 1 61.492 46.861 28.171 0.00 0.00 +0.008 A ATOM 9 C LIG 1 60.204 47.408 28.202 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 57.965 47.316 29.060 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 58.012 48.286 29.043 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 63.823 44.878 30.300 0.00 0.00 -0.037 A ATOM 13 C LIG 1 64.169 45.944 31.158 0.00 0.00 +0.008 A ATOM 14 C LIG 1 64.664 45.724 32.449 0.00 0.00 +0.046 A ATOM 15 C LIG 1 64.818 44.426 32.910 0.00 0.00 +0.117 A ATOM 16 C LIG 1 64.499 43.352 32.096 0.00 0.00 +0.046 A ATOM 17 C LIG 1 64.020 43.576 30.799 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 65.283 44.164 34.164 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 64.533 43.902 34.722 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL MODEL 9 REMARK VINA RESULT: -7.2 3.274 5.028 REMARK Name = REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 63.164 45.115 28.762 0.00 0.00 +0.015 C ATOM 2 C LIG 1 63.163 43.802 27.918 0.00 0.00 +0.021 C ATOM 3 C LIG 1 64.094 46.060 27.942 0.00 0.00 +0.021 C ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 64.873 44.555 32.757 0.00 0.00 +0.117 A ATOM 5 C LIG 1 64.540 43.449 31.994 0.00 0.00 +0.046 A ATOM 6 C LIG 1 63.987 43.617 30.719 0.00 0.00 +0.008 A ATOM 7 C LIG 1 63.769 44.897 30.175 0.00 0.00 -0.037 A ATOM 8 C LIG 1 64.122 45.999 30.984 0.00 0.00 +0.008 A ATOM 9 C LIG 1 64.667 45.835 32.262 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 65.400 44.346 33.996 0.00 0.00 -0.507 OA ATOM 11 H LIG 1 65.346 45.176 34.498 0.00 0.00 +0.292 HD ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 12 ATOM 12 C LIG 1 61.730 45.707 28.861 0.00 0.00 -0.037 A ATOM 13 C LIG 1 61.369 46.872 28.152 0.00 0.00 +0.008 A ATOM 14 C LIG 1 60.081 47.418 28.233 0.00 0.00 +0.046 A ATOM 15 C LIG 1 59.126 46.799 29.024 0.00 0.00 +0.117 A ATOM 16 C LIG 1 59.444 45.658 29.742 0.00 0.00 +0.046 A ATOM 17 C LIG 1 60.737 45.126 29.672 0.00 0.00 +0.008 A BRANCH 15 18 ATOM 18 O LIG 1 57.857 47.285 29.122 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 57.889 48.251 29.027 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 1 12 TORSDOF 4 ENDMDL