REMARK Name = BDB025980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.620 -1.080 0.051 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.875 0.113 0.169 0.00 0.00 +0.057 A ATOM 3 C LIG 1 0.507 0.112 -0.056 0.00 0.00 +0.051 A ATOM 4 C LIG 1 1.209 -1.062 -0.394 0.00 0.00 +0.067 A ATOM 5 C LIG 1 0.432 -2.234 -0.507 0.00 0.00 +0.146 A ATOM 6 F LIG 1 1.006 -3.411 -0.809 0.00 0.00 -0.203 F ATOM 7 C LIG 1 -0.948 -2.251 -0.293 0.00 0.00 +0.065 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -6.078 -1.010 -2.055 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.298 -0.979 -0.737 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.849 -1.903 0.302 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.945 -3.290 -0.157 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.028 -1.751 1.542 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.515 -2.624 2.703 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.499 -1.951 1.317 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.021 -1.021 0.267 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.775 -1.168 -1.003 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 N LIG 1 2.582 -1.029 -0.615 0.00 0.00 -0.325 N ATOM 18 C LIG 1 3.429 -0.001 0.018 0.00 0.00 +0.120 C ATOM 19 C LIG 1 4.854 -0.535 0.296 0.00 0.00 +0.103 C ATOM 20 N LIG 1 5.575 -1.093 -0.870 0.00 0.00 -0.295 NA ATOM 21 C LIG 1 4.627 -1.625 -1.875 0.00 0.00 +0.103 C ATOM 22 C LIG 1 3.287 -2.129 -1.292 0.00 0.00 +0.120 C BRANCH 20 23 ATOM 23 C LIG 1 6.481 -0.118 -1.497 0.00 0.00 +0.119 C BRANCH 23 24 ATOM 24 C LIG 1 7.693 0.210 -0.648 0.00 0.00 -0.033 A ATOM 25 C LIG 1 8.505 -0.816 -0.134 0.00 0.00 +0.008 A ATOM 26 C LIG 1 9.632 -0.512 0.632 0.00 0.00 +0.038 A ATOM 27 C LIG 1 9.952 0.817 0.879 0.00 0.00 +0.123 A ATOM 28 F LIG 1 11.034 1.110 1.613 0.00 0.00 -0.205 F ATOM 29 C LIG 1 9.169 1.848 0.373 0.00 0.00 +0.038 A ATOM 30 C LIG 1 8.041 1.546 -0.392 0.00 0.00 +0.008 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -1.622 1.258 0.523 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.611 1.036 0.637 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -1.170 2.529 0.764 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -0.014 2.933 0.734 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.266 3.460 1.162 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -3.348 3.879 0.278 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -4.278 4.740 0.741 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -4.208 5.258 2.130 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -5.055 6.029 2.561 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -3.145 4.818 2.876 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -3.085 5.185 3.819 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -2.189 3.948 2.411 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -3.377 3.372 -1.129 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -2.189 3.515 -1.764 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.705 2.056 -1.173 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -4.301 4.016 -1.891 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 7