REMARK Name = BDB005865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.947 2.344 0.288 0.00 0.00 +0.150 A ATOM 2 N LIG 1 -0.604 1.106 -0.242 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -1.707 0.267 -0.110 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.560 0.979 0.729 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -3.745 0.416 1.194 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -4.001 -0.865 0.751 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -3.208 -1.569 -0.099 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.059 -1.012 -0.568 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.076 2.230 0.966 0.00 0.00 -0.229 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.221 -1.564 1.186 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -5.472 -2.793 0.717 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -4.909 -3.320 0.071 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.628 -3.189 1.266 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.184 -4.258 1.077 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -7.085 -2.184 2.084 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -6.122 -1.125 2.001 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.329 -1.807 -1.542 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.785 -3.055 -1.208 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.087 -3.787 -2.164 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.615 -5.299 -1.762 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.038 -3.260 -3.439 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.488 -2.069 -3.811 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.175 -1.387 -2.863 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.199 3.668 0.141 0.00 0.00 +0.189 C ATOM 25 F LIG 1 -1.007 4.669 0.629 0.00 0.00 -0.232 F ATOM 26 C LIG 1 1.051 3.692 1.019 0.00 0.00 +0.058 C BRANCH 24 27 ATOM 27 C LIG 1 0.075 4.002 -1.350 0.00 0.00 +0.207 C BRANCH 27 29 ATOM 28 C LIG 1 1.098 6.167 -1.133 0.00 0.00 +0.194 C ATOM 29 O LIG 1 0.076 5.384 -1.722 0.00 0.00 -0.379 OA ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 2 30 ATOM 30 C LIG 1 0.692 0.715 -0.777 0.00 0.00 +0.127 C BRANCH 30 31 ATOM 31 C LIG 1 1.428 -0.356 0.055 0.00 0.00 +0.009 C ATOM 32 C LIG 1 1.925 0.185 1.404 0.00 0.00 +0.005 C ATOM 33 C LIG 1 2.671 -0.887 2.196 0.00 0.00 +0.003 C ATOM 34 C LIG 1 3.838 -1.476 1.393 0.00 0.00 -0.014 C ATOM 35 C LIG 1 4.533 -2.583 2.184 0.00 0.00 +0.007 C ATOM 36 C LIG 1 3.358 -2.000 0.035 0.00 0.00 +0.003 C ATOM 37 C LIG 1 2.606 -0.927 -0.751 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 7