REMARK Name = BDB058954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.400 -0.125 0.466 0.00 0.00 +0.111 A ATOM 2 C LIG 1 -4.418 -1.059 0.497 0.00 0.00 +0.180 A ATOM 3 O LIG 1 -5.588 -0.420 0.196 0.00 0.00 -0.353 OA ATOM 4 N LIG 1 -5.363 0.924 -0.010 0.00 0.00 -0.077 NA ATOM 5 C LIG 1 -4.054 1.110 0.189 0.00 0.00 +0.128 A ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 -3.485 2.453 0.124 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -3.212 3.058 -1.124 0.00 0.00 +0.065 A ATOM 8 C LIG 1 -2.691 4.367 -1.152 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.433 5.061 0.028 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.692 4.460 1.256 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -3.217 3.165 1.308 0.00 0.00 +0.051 A ATOM 12 CL LIG 1 -3.515 2.498 2.878 0.00 0.00 -0.083 Cl BRANCH 7 13 ATOM 13 C LIG 1 -3.437 2.323 -2.423 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -2.823 1.101 -2.422 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -4.742 2.104 -2.715 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -2.918 2.974 -3.503 0.00 0.00 -0.166 F ENDBRANCH 7 13 ENDBRANCH 5 6 BRANCH 2 17 ATOM 17 C LIG 1 -4.537 -2.499 0.720 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -5.769 -3.064 1.090 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -5.901 -4.439 1.302 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -4.800 -5.276 1.147 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.570 -4.737 0.780 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -3.440 -3.360 0.568 0.00 0.00 +0.011 A ENDBRANCH 2 17 BRANCH 1 25 ATOM 23 N LIG 1 -1.211 0.023 -0.367 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -1.702 0.271 -1.221 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -1.995 -0.357 0.707 0.00 0.00 +0.254 C ATOM 26 O LIG 1 -1.603 -0.865 1.748 0.00 0.00 -0.270 OA BRANCH 23 30 ATOM 27 C LIG 1 2.996 0.058 -0.781 0.00 0.00 +0.059 A ATOM 28 C LIG 1 2.151 0.372 -1.851 0.00 0.00 +0.017 A ATOM 29 C LIG 1 0.762 0.349 -1.686 0.00 0.00 +0.024 A ATOM 30 C LIG 1 0.195 0.010 -0.451 0.00 0.00 +0.034 A ATOM 31 C LIG 1 1.039 -0.298 0.617 0.00 0.00 +0.024 A ATOM 32 C LIG 1 2.431 -0.277 0.455 0.00 0.00 +0.017 A BRANCH 27 33 ATOM 33 C LIG 1 4.467 0.099 -1.008 0.00 0.00 +0.340 C ATOM 34 O LIG 1 4.964 0.411 -2.078 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 5.125 -0.253 0.120 0.00 0.00 -0.455 OA BRANCH 35 37 ATOM 36 C LIG 1 7.175 1.096 -0.095 0.00 0.00 +0.055 C ATOM 37 C LIG 1 6.575 -0.292 0.153 0.00 0.00 +0.106 C ATOM 38 C LIG 1 7.124 -1.337 -0.825 0.00 0.00 +0.055 C ATOM 39 C LIG 1 6.920 -0.729 1.585 0.00 0.00 +0.055 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 27 33 ENDBRANCH 23 30 ENDBRANCH 1 25 TORSDOF 8