REMARK Name = BDB025761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.577 0.747 -0.226 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.839 0.769 -0.138 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.524 1.974 0.061 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.835 3.197 0.157 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.562 3.156 0.050 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.280 4.288 0.125 0.00 0.00 -0.205 F ATOM 7 C LIG 1 1.259 1.961 -0.136 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 4.009 -2.100 -2.448 0.00 0.00 +0.026 C ATOM 9 C LIG 1 3.051 -1.946 -1.259 0.00 0.00 +0.071 C ATOM 10 N LIG 1 3.623 -2.241 0.079 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 5.071 -2.311 0.185 0.00 0.00 +0.105 C ATOM 12 C LIG 1 2.959 -1.518 1.193 0.00 0.00 +0.071 C ATOM 13 C LIG 1 3.690 -0.254 1.678 0.00 0.00 +0.026 C ATOM 14 C LIG 1 1.461 -1.206 0.911 0.00 0.00 +0.123 C ATOM 15 N LIG 1 1.233 -0.492 -0.372 0.00 0.00 -0.325 N ATOM 16 C LIG 1 2.343 -0.564 -1.342 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 -1.565 4.464 0.359 0.00 0.00 -0.015 A ATOM 18 C LIG 1 -1.165 5.388 1.340 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -1.861 6.586 1.535 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -2.972 6.876 0.750 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -3.829 8.349 0.988 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -3.392 5.980 -0.228 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.693 4.783 -0.420 0.00 0.00 +0.010 A ENDBRANCH 4 17 BRANCH 2 24 ATOM 24 N LIG 1 -1.483 -0.478 -0.291 0.00 0.00 -0.280 N ATOM 25 H LIG 1 -0.820 -1.231 -0.461 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 -2.828 -0.747 -0.301 0.00 0.00 +0.250 C ATOM 27 O LIG 1 -3.758 0.039 -0.192 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.105 -2.195 -0.510 0.00 0.00 +0.065 A ATOM 29 C LIG 1 -3.005 -3.189 0.551 0.00 0.00 +0.073 A ATOM 30 C LIG 1 -3.274 -4.479 0.268 0.00 0.00 +0.083 A ATOM 31 C LIG 1 -3.670 -4.887 -1.103 0.00 0.00 +0.249 A ATOM 32 O LIG 1 -3.905 -6.057 -1.373 0.00 0.00 -0.268 OA ATOM 33 N LIG 1 -3.748 -3.874 -2.027 0.00 0.00 -0.328 N ATOM 34 H LIG 1 -4.034 -4.150 -2.960 0.00 0.00 +0.168 HD ATOM 35 C LIG 1 -3.480 -2.558 -1.746 0.00 0.00 +0.099 A BRANCH 29 36 ATOM 36 C LIG 1 -2.629 -2.736 1.928 0.00 0.00 +0.418 C ATOM 37 F LIG 1 -3.439 -1.759 2.396 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -1.357 -2.261 1.966 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -2.680 -3.748 2.834 0.00 0.00 -0.166 F ENDBRANCH 29 36 ENDBRANCH 26 28 ENDBRANCH 2 24 TORSDOF 5