REMARK Name = LIG000417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.838 0.426 -0.036 0.00 0.00 -0.198 N ATOM 2 C LIG 1 2.778 -0.427 -0.291 0.00 0.00 +0.278 A ATOM 3 O LIG 1 2.453 -0.809 -1.412 0.00 0.00 -0.265 OA ATOM 4 C LIG 1 2.023 -0.858 0.881 0.00 0.00 +0.068 A ATOM 5 C LIG 1 2.482 -0.404 2.106 0.00 0.00 +0.100 A ATOM 6 C LIG 1 1.792 -0.794 3.259 0.00 0.00 +0.031 A ATOM 7 C LIG 1 0.667 -1.622 3.176 0.00 0.00 +0.007 A ATOM 8 C LIG 1 0.212 -2.081 1.932 0.00 0.00 -0.029 A ATOM 9 N LIG 1 3.602 0.425 2.238 0.00 0.00 -0.131 NA ATOM 10 C LIG 1 0.897 -1.683 0.777 0.00 0.00 +0.020 A ATOM 11 N LIG 1 4.235 0.782 1.223 0.00 0.00 -0.061 NA ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 8.327 1.901 -2.831 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 7.241 1.588 -2.353 0.00 0.00 +0.219 C ATOM 14 N LIG 1 6.995 0.304 -1.934 0.00 0.00 -0.255 N ATOM 15 H LIG 1 7.780 -0.330 -1.984 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 5.913 -0.149 -1.209 0.00 0.00 +0.244 C ATOM 17 O LIG 1 5.939 -1.272 -0.709 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 4.719 0.810 -1.137 0.00 0.00 +0.199 C ATOM 19 C LIG 1 5.224 2.249 -1.031 0.00 0.00 +0.046 C ATOM 20 C LIG 1 6.097 2.567 -2.235 0.00 0.00 +0.099 C ENDBRANCH 1 18 BRANCH 8 21 ATOM 21 C LIG 1 -1.012 -2.955 1.835 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -2.226 -2.179 1.984 0.00 0.00 -0.295 N ATOM 23 H LIG 1 -2.868 -2.498 2.693 0.00 0.00 +0.151 HD ATOM 24 C LIG 1 -2.819 -1.606 0.877 0.00 0.00 +0.304 C ATOM 25 N LIG 1 -3.964 -0.930 1.240 0.00 0.00 -0.269 N ATOM 26 H LIG 1 -4.048 -0.739 2.227 0.00 0.00 +0.156 HD ATOM 27 O LIG 1 -2.353 -1.699 -0.250 0.00 0.00 -0.252 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.887 -0.290 0.388 0.00 0.00 +0.036 A ATOM 29 C LIG 1 -4.881 -0.414 -1.002 0.00 0.00 +0.044 A ATOM 30 C LIG 1 -5.840 0.246 -1.783 0.00 0.00 +0.054 A ATOM 31 CL LIG 1 -5.757 0.033 -3.496 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 -6.827 1.039 -1.188 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -6.832 1.154 0.212 0.00 0.00 +0.015 A ATOM 34 C LIG 1 -5.875 0.495 0.990 0.00 0.00 +0.024 A BRANCH 32 35 ATOM 35 C LIG 1 -7.866 1.756 -2.009 0.00 0.00 +0.419 C ATOM 36 F LIG 1 -7.335 2.648 -2.889 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.735 2.482 -1.244 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -8.650 0.912 -2.735 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 8 21 TORSDOF 5