REMARK Name = BDB022567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.048 1.141 -0.389 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -1.381 -0.085 -0.595 0.00 0.00 +0.075 A ATOM 3 C LIG 1 -0.015 -0.065 -0.870 0.00 0.00 +0.037 A ATOM 4 C LIG 1 0.679 1.153 -0.924 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -0.078 2.304 -0.695 0.00 0.00 +0.121 A ATOM 6 N LIG 1 -1.409 2.328 -0.430 0.00 0.00 -0.238 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.870 4.387 -1.107 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.641 3.182 -0.313 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.414 3.334 0.507 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.830 1.984 0.976 0.00 0.00 +0.122 C ATOM 11 N LIG 1 -3.456 1.095 -0.157 0.00 0.00 -0.311 N ATOM 12 C LIG 1 -4.142 1.451 -1.428 0.00 0.00 +0.122 C ATOM 13 C LIG 1 -5.572 1.970 -1.159 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.128 1.210 -1.194 0.00 0.00 +0.019 A ATOM 15 C LIG 1 2.681 2.146 -2.081 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.888 3.018 -2.724 0.00 0.00 -0.205 F ATOM 17 C LIG 1 4.049 2.201 -2.337 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.909 1.309 -1.701 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.404 0.361 -0.801 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.018 0.319 -0.562 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.331 -0.625 -0.119 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.445 0.025 0.586 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 7.493 -0.966 0.914 0.00 0.00 +0.113 C ATOM 24 C LIG 1 8.382 -0.494 2.073 0.00 0.00 +0.175 C ATOM 25 O LIG 1 7.655 -0.356 3.302 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 6.274 -0.023 3.105 0.00 0.00 +0.175 C ATOM 27 C LIG 1 6.016 0.752 1.802 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -2.159 -1.260 -0.479 0.00 0.00 -0.279 N ATOM 29 H LIG 1 -3.125 -1.048 -0.226 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.752 -2.560 -0.619 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.640 -2.964 -0.934 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.856 -3.535 -0.389 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -3.502 -3.750 0.902 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -4.483 -4.669 1.002 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -4.907 -5.457 -0.182 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -5.805 -6.284 -0.105 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.227 -5.196 -1.345 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -4.502 -5.748 -2.151 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -3.222 -4.267 -1.454 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -3.029 -2.968 2.088 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -1.685 -3.025 2.247 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.371 -1.660 1.984 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.574 -3.414 3.251 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7