REMARK Name = BDB005185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.668 -1.210 -0.288 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.552 0.157 0.424 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.647 1.133 0.042 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.349 1.511 1.187 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.407 2.394 1.158 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.764 2.913 -0.086 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.072 2.546 -1.254 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.077 4.021 -0.195 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.822 0.876 2.298 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.142 0.986 3.249 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.002 1.647 -1.195 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.748 0.059 1.964 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -1.095 -0.585 2.769 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.136 0.602 0.019 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.656 -0.720 0.014 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.332 -1.818 -0.177 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.096 -2.304 -1.051 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.472 1.762 0.788 0.00 0.00 -0.003 A ATOM 19 C LIG 1 0.411 3.053 0.242 0.00 0.00 +0.162 A ATOM 20 F LIG 1 -0.176 3.246 -0.949 0.00 0.00 -0.202 F ATOM 21 C LIG 1 0.961 4.146 0.906 0.00 0.00 +0.159 A ATOM 22 F LIG 1 0.894 5.368 0.361 0.00 0.00 -0.202 F ATOM 23 C LIG 1 1.584 3.983 2.136 0.00 0.00 +0.041 A ATOM 24 C LIG 1 1.652 2.712 2.702 0.00 0.00 +0.003 A ATOM 25 C LIG 1 1.100 1.611 2.036 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.682 -0.735 -1.135 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.771 0.084 -0.931 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.905 0.477 -0.001 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.523 -1.411 -2.151 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.896 0.170 -1.886 0.00 0.00 +0.078 C ATOM 31 C LIG 1 5.098 -0.723 -1.497 0.00 0.00 +0.057 C ATOM 32 C LIG 1 5.675 0.490 -0.715 0.00 0.00 +0.067 C ATOM 33 C LIG 1 7.174 0.700 -0.853 0.00 0.00 +0.041 C ATOM 34 C LIG 1 4.808 1.393 -1.635 0.00 0.00 +0.057 C BRANCH 32 35 ATOM 35 O LIG 1 5.308 0.539 0.686 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 5.807 -0.186 1.103 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 37 ATOM 37 C LIG 1 -2.788 -2.129 0.247 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -4.397 -4.038 0.093 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.162 -3.397 -0.577 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -2.037 -4.444 -0.589 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.534 -3.036 -2.025 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 6