REMARK Name = BDB040630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.492 -0.397 1.476 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -1.572 -1.288 1.426 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -2.805 -0.898 0.881 0.00 0.00 +0.048 A ATOM 4 CL LIG 1 -4.064 -2.083 0.902 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -2.987 0.392 0.358 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -1.894 1.269 0.423 0.00 0.00 +0.129 A ATOM 7 F LIG 1 -2.018 2.521 -0.043 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -0.668 0.891 0.966 0.00 0.00 +0.044 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.275 0.900 -0.269 0.00 0.00 +0.110 C ATOM 10 C LIG 1 -4.787 0.018 -1.404 0.00 0.00 +0.227 C ATOM 11 O LIG 1 -4.047 -0.587 -2.177 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 -6.150 -0.015 -1.583 0.00 0.00 -0.256 N ATOM 13 H LIG 1 -6.478 -0.590 -2.347 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 -7.102 0.752 -0.961 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -8.276 0.718 -1.318 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -6.613 1.691 0.114 0.00 0.00 +0.097 C ATOM 17 C LIG 1 -5.359 1.153 0.785 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 0.843 -0.826 2.026 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 2.690 -0.252 0.487 0.00 0.00 +0.225 C ATOM 20 N LIG 1 1.750 -1.158 0.950 0.00 0.00 -0.310 N ATOM 21 H LIG 1 1.499 -1.949 0.372 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 2.840 0.835 1.042 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 3.478 -0.692 -0.776 0.00 0.00 +0.087 C ATOM 24 C LIG 1 4.021 -2.128 -0.610 0.00 0.00 +0.027 C ATOM 25 C LIG 1 2.470 -0.686 -1.950 0.00 0.00 +0.027 C BRANCH 23 28 ATOM 26 C LIG 1 5.867 0.454 1.304 0.00 0.00 +0.049 C ATOM 27 C LIG 1 5.679 0.705 -0.143 0.00 0.00 +0.012 A ATOM 28 C LIG 1 4.655 0.245 -1.034 0.00 0.00 +0.101 A ATOM 29 N LIG 1 4.884 0.698 -2.279 0.00 0.00 -0.082 NA ATOM 30 O LIG 1 6.012 1.483 -2.209 0.00 0.00 -0.362 OA ATOM 31 C LIG 1 6.479 1.486 -0.943 0.00 0.00 +0.233 A ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5