REMARK Name = BDB045879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.853 -0.348 0.129 0.00 0.00 +0.093 A ATOM 2 C LIG 1 0.716 -1.719 0.046 0.00 0.00 +0.047 A ATOM 3 C LIG 1 1.684 -2.848 -0.058 0.00 0.00 +0.056 C ATOM 4 C LIG 1 1.051 -4.176 0.364 0.00 0.00 +0.008 C ATOM 5 C LIG 1 -0.306 -4.362 -0.314 0.00 0.00 +0.022 C ATOM 6 C LIG 1 -1.272 -3.242 0.075 0.00 0.00 +0.124 C ATOM 7 N LIG 1 -0.643 -1.934 0.090 0.00 0.00 -0.324 N ATOM 8 C LIG 1 -1.270 -0.724 0.258 0.00 0.00 +0.182 A ATOM 9 N LIG 1 -0.378 0.252 0.264 0.00 0.00 -0.224 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 4.423 1.967 0.154 0.00 0.00 +0.059 A ATOM 11 C LIG 1 4.316 0.879 -0.719 0.00 0.00 +0.015 A ATOM 12 C LIG 1 3.146 0.113 -0.734 0.00 0.00 +0.011 A ATOM 13 C LIG 1 2.085 0.418 0.130 0.00 0.00 +0.002 A ATOM 14 C LIG 1 2.209 1.509 1.003 0.00 0.00 +0.011 A ATOM 15 C LIG 1 3.377 2.275 1.026 0.00 0.00 +0.015 A BRANCH 10 17 ATOM 16 O LIG 1 6.159 3.185 1.229 0.00 0.00 -0.245 OA ATOM 17 C LIG 1 5.646 2.800 0.195 0.00 0.00 +0.337 C BRANCH 17 18 ATOM 18 O LIG 1 6.101 3.118 -1.036 0.00 0.00 -0.477 OA ATOM 19 H LIG 1 5.490 2.889 -1.762 0.00 0.00 +0.295 HD ENDBRANCH 17 18 ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 8 20 ATOM 20 C LIG 1 -2.695 -0.498 0.408 0.00 0.00 +0.230 C ATOM 21 O LIG 1 -3.565 -1.363 0.330 0.00 0.00 -0.283 OA BRANCH 20 22 ATOM 22 C LIG 1 -3.149 0.890 0.631 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -3.807 1.576 -0.408 0.00 0.00 +0.067 A ATOM 24 C LIG 1 -4.248 2.891 -0.173 0.00 0.00 +0.013 A ATOM 25 C LIG 1 -4.033 3.506 1.061 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -3.389 2.812 2.084 0.00 0.00 +0.021 A ATOM 27 C LIG 1 -2.951 1.501 1.877 0.00 0.00 +0.052 A ATOM 28 CL LIG 1 -2.221 0.682 3.213 0.00 0.00 -0.083 Cl BRANCH 23 29 ATOM 29 C LIG 1 -4.069 0.923 -1.741 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -4.334 1.831 -2.726 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -5.144 0.092 -1.717 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.022 0.189 -2.207 0.00 0.00 -0.166 F ENDBRANCH 23 29 ENDBRANCH 20 22 ENDBRANCH 8 20 TORSDOF 6