REMARK Name = BDB006557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.538 3.918 0.877 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.016 2.599 1.330 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.762 1.386 1.460 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.115 0.392 1.900 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.309 -0.932 2.110 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.652 -1.244 1.877 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.553 -0.266 1.458 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.361 0.983 2.036 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.115 1.048 1.231 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.291 2.322 1.704 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.472 3.233 1.745 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.969 -0.661 1.230 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.915 0.301 1.507 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.616 1.189 1.886 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 4.230 -1.794 0.842 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.341 0.145 1.260 0.00 0.00 +0.102 C ATOM 17 C LIG 1 6.954 -1.028 2.035 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.642 0.191 -0.231 0.00 0.00 -0.009 A ATOM 19 C LIG 1 6.737 1.410 -0.929 0.00 0.00 +0.046 A ATOM 20 CL LIG 1 6.516 2.940 -0.149 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 6.997 1.433 -2.304 0.00 0.00 +0.021 A ATOM 22 C LIG 1 7.152 0.243 -3.013 0.00 0.00 +0.014 A ATOM 23 C LIG 1 7.045 -0.988 -2.356 0.00 0.00 +0.055 A ATOM 24 C LIG 1 6.779 -1.000 -0.975 0.00 0.00 +0.019 A BRANCH 23 25 ATOM 25 C LIG 1 7.164 -2.283 -3.126 0.00 0.00 +0.417 C ATOM 26 F LIG 1 7.996 -2.182 -4.201 0.00 0.00 -0.166 F ATOM 27 F LIG 1 5.970 -2.709 -3.619 0.00 0.00 -0.166 F ATOM 28 F LIG 1 7.654 -3.310 -2.378 0.00 0.00 -0.166 F ENDBRANCH 23 25 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 29 ATOM 29 C LIG 1 -2.560 0.290 2.513 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 -3.545 -0.020 1.411 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -4.896 0.320 1.564 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -5.827 0.017 0.565 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -5.435 -0.645 -0.608 0.00 0.00 -0.017 A ATOM 34 C LIG 1 -4.085 -0.994 -0.753 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -3.153 -0.692 0.244 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -6.412 -0.951 -1.665 0.00 0.00 -0.004 A ATOM 37 C LIG 1 -7.478 -1.857 -1.497 0.00 0.00 +0.067 A ATOM 38 C LIG 1 -8.430 -2.049 -2.511 0.00 0.00 +0.015 A ATOM 39 C LIG 1 -8.314 -1.366 -3.719 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -7.254 -0.486 -3.915 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -6.316 -0.278 -2.899 0.00 0.00 +0.009 A BRANCH 37 42 ATOM 42 C LIG 1 -7.668 -2.641 -0.262 0.00 0.00 +0.337 C ATOM 43 O LIG 1 -8.704 -2.731 0.371 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 -6.571 -3.349 0.053 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 -6.818 -3.838 0.864 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 37 42 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 9