REMARK Name = BDB027464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.383 0.501 0.696 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.339 0.762 -0.210 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.453 1.953 -0.931 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.445 2.869 -0.800 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.430 2.613 0.087 0.00 0.00 +0.074 A ATOM 6 C LIG 1 -2.418 1.447 0.849 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.478 3.648 0.182 0.00 0.00 +0.038 A ATOM 8 C LIG 1 -4.818 3.352 0.496 0.00 0.00 +0.135 A ATOM 9 F LIG 1 -5.201 2.084 0.714 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -5.799 4.340 0.579 0.00 0.00 +0.080 A ATOM 11 C LIG 1 -5.450 5.660 0.340 0.00 0.00 +0.161 A ATOM 12 F LIG 1 -6.388 6.613 0.420 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -4.141 5.990 0.019 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -3.806 7.267 -0.212 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -3.164 5.001 -0.062 0.00 0.00 +0.054 A ENDBRANCH 5 7 BRANCH 2 16 ATOM 16 N LIG 1 0.715 -0.124 -0.382 0.00 0.00 -0.327 N ATOM 17 C LIG 1 1.692 -0.271 0.711 0.00 0.00 +0.130 C ATOM 18 C LIG 1 3.149 0.170 0.326 0.00 0.00 +0.066 C ATOM 19 C LIG 1 3.123 1.020 -0.963 0.00 0.00 +0.028 C ATOM 20 C LIG 1 2.412 0.340 -2.133 0.00 0.00 +0.021 C ATOM 21 C LIG 1 1.174 -0.459 -1.729 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 3.717 1.044 1.390 0.00 0.00 -0.321 NA ATOM 23 H LIG 1 3.666 0.576 2.296 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 3.144 1.886 1.481 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 4.042 -1.102 0.192 0.00 0.00 +0.212 C ATOM 26 F LIG 1 3.514 -1.940 -0.753 0.00 0.00 -0.241 F BRANCH 25 27 ATOM 27 C LIG 1 5.496 -0.849 -0.210 0.00 0.00 +0.194 C BRANCH 27 28 ATOM 28 O LIG 1 6.229 -2.078 -0.168 0.00 0.00 -0.392 OA ATOM 29 H LIG 1 5.739 -2.710 -0.726 0.00 0.00 +0.210 HD ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 18 25 ENDBRANCH 2 16 BRANCH 1 30 ATOM 30 C LIG 1 -1.474 -0.789 1.484 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -0.745 -5.270 -0.196 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -1.310 -3.985 -0.162 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -2.248 -3.359 -0.959 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -2.383 -2.158 -0.435 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -1.560 -1.973 0.646 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -0.873 -3.140 0.846 0.00 0.00 +0.166 A ATOM 37 N LIG 1 0.029 -3.416 1.805 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 0.506 -4.670 1.663 0.00 0.00 +0.225 A ATOM 39 N LIG 1 0.186 -5.593 0.730 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -1.084 -6.225 -1.147 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -0.356 -6.916 -1.269 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -1.506 -5.829 -1.979 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 9