REMARK Name = BDB040632 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.698 1.459 -0.691 0.00 0.00 -0.026 A ATOM 2 C LIG 1 1.399 1.115 0.473 0.00 0.00 +0.025 A ATOM 3 C LIG 1 2.542 0.305 0.418 0.00 0.00 +0.048 A ATOM 4 CL LIG 1 3.319 -0.042 1.923 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 3.015 -0.187 -0.810 0.00 0.00 +0.018 A ATOM 6 C LIG 1 2.301 0.173 -1.962 0.00 0.00 +0.129 A ATOM 7 F LIG 1 2.716 -0.256 -3.163 0.00 0.00 -0.205 F ATOM 8 C LIG 1 1.162 0.975 -1.915 0.00 0.00 +0.044 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.237 -1.077 -0.972 0.00 0.00 +0.110 C ATOM 10 C LIG 1 4.171 -2.351 -0.134 0.00 0.00 +0.227 C ATOM 11 O LIG 1 3.128 -2.970 0.072 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 5.370 -2.841 0.327 0.00 0.00 -0.256 N ATOM 13 H LIG 1 5.315 -3.695 0.865 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 6.632 -2.444 -0.033 0.00 0.00 +0.219 C ATOM 15 O LIG 1 7.620 -3.091 0.304 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 6.729 -1.237 -0.932 0.00 0.00 +0.097 C ATOM 17 C LIG 1 5.541 -0.308 -0.737 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 -0.552 2.294 -0.609 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 -2.134 1.465 1.104 0.00 0.00 +0.226 C ATOM 20 N LIG 1 -1.672 1.480 -0.197 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -2.059 0.831 -0.870 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -1.665 2.204 1.968 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 -3.261 0.448 1.395 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -3.702 0.561 2.865 0.00 0.00 +0.029 C ATOM 25 C LIG 1 -2.721 -0.973 1.157 0.00 0.00 +0.029 C BRANCH 23 29 ATOM 26 C LIG 1 -6.775 -0.459 -1.847 0.00 0.00 +0.109 C ATOM 27 C LIG 1 -5.987 0.393 -0.936 0.00 0.00 +0.193 A ATOM 28 O LIG 1 -4.969 -0.220 -0.258 0.00 0.00 -0.444 OA ATOM 29 C LIG 1 -4.423 0.779 0.505 0.00 0.00 +0.140 A ATOM 30 C LIG 1 -5.136 1.929 0.244 0.00 0.00 +0.157 A ATOM 31 N LIG 1 -6.118 1.677 -0.678 0.00 0.00 -0.222 NA ENDBRANCH 23 29 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5