REMARK Name = BDB027252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.982 -0.478 -1.321 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.083 -1.144 -0.698 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.249 -2.269 0.061 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.502 -2.749 0.248 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.522 -2.087 -0.344 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.292 -0.956 -1.127 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.873 -2.638 -0.097 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -4.907 -2.547 -1.050 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -6.178 -3.072 -0.794 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -6.431 -3.700 0.418 0.00 0.00 +0.123 A ATOM 11 F LIG 1 -7.648 -4.204 0.660 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.436 -3.817 1.377 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -4.167 -3.291 1.118 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 N LIG 1 1.399 -0.671 -0.836 0.00 0.00 -0.327 N ATOM 15 C LIG 1 1.972 -0.182 0.446 0.00 0.00 +0.127 C ATOM 16 C LIG 1 3.509 0.083 0.336 0.00 0.00 +0.038 C ATOM 17 C LIG 1 4.205 -1.263 -0.003 0.00 0.00 +0.025 C ATOM 18 C LIG 1 3.340 -2.225 -0.827 0.00 0.00 +0.021 C ATOM 19 C LIG 1 2.273 -1.526 -1.659 0.00 0.00 +0.105 C BRANCH 16 20 ATOM 20 N LIG 1 3.825 1.019 -0.767 0.00 0.00 -0.323 NA ATOM 21 H LIG 1 3.260 1.867 -0.697 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 4.804 1.301 -0.748 0.00 0.00 +0.119 HD ENDBRANCH 16 20 BRANCH 16 23 ATOM 23 C LIG 1 4.099 0.634 1.656 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 3.426 1.878 2.205 0.00 0.00 +0.343 C ATOM 25 F LIG 1 4.157 2.342 3.252 0.00 0.00 -0.209 F ATOM 26 F LIG 1 2.210 1.555 2.712 0.00 0.00 -0.209 F ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 2 14 BRANCH 1 27 ATOM 27 C LIG 1 -0.770 0.728 -2.205 0.00 0.00 +0.161 C BRANCH 27 32 ATOM 28 C LIG 1 -0.564 4.466 0.872 0.00 0.00 +0.147 A ATOM 29 C LIG 1 -0.107 3.592 -0.129 0.00 0.00 +0.147 A ATOM 30 N LIG 1 1.091 3.503 -0.816 0.00 0.00 -0.231 NA ATOM 31 C LIG 1 0.911 2.504 -1.656 0.00 0.00 +0.202 A ATOM 32 N LIG 1 -0.302 1.892 -1.479 0.00 0.00 -0.310 N ATOM 33 C LIG 1 -0.990 2.604 -0.538 0.00 0.00 +0.166 A ATOM 34 N LIG 1 -2.240 2.394 -0.093 0.00 0.00 -0.216 NA ATOM 35 C LIG 1 -2.559 3.279 0.872 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -1.806 4.281 1.376 0.00 0.00 -0.219 NA BRANCH 28 37 ATOM 37 N LIG 1 0.200 5.506 1.386 0.00 0.00 -0.341 N ATOM 38 H LIG 1 1.195 5.393 1.238 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 -0.112 5.784 2.308 0.00 0.00 +0.144 HD ENDBRANCH 28 37 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 8