REMARK  Name = BDB042791
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -4.499  -3.025  -0.527  0.00  0.00    -0.266 OA
ATOM      2  C   LIG    1       -3.624  -2.216  -0.238  0.00  0.00    +0.273 A 
ATOM      3  C   LIG    1       -2.408  -2.632   0.471  0.00  0.00    +0.054 A 
ATOM      4  C   LIG    1       -1.435  -1.676   0.742  0.00  0.00    +0.032 A 
ATOM      5  C   LIG    1       -0.247  -2.015   1.399  0.00  0.00    +0.040 A 
ATOM      6  N   LIG    1        0.719  -1.058   1.711  0.00  0.00    -0.339 N 
ATOM      7  H   LIG    1        1.645  -1.427   1.930  0.00  0.00    +0.146 HD
ATOM      8  C   LIG    1        0.772   0.131   0.840  0.00  0.00    +0.088 C 
ATOM      9  C   LIG    1       -0.653   0.767   0.775  0.00  0.00    +0.092 C 
ATOM     10  C   LIG    1       -0.097  -3.331   1.848  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1       -1.076  -4.285   1.574  0.00  0.00    +0.126 A 
ATOM     12  F   LIG    1       -0.899  -5.545   1.992  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -1.696  -0.279   0.353  0.00  0.00    +0.080 A 
ATOM     14  N   LIG    1       -2.795   0.079  -0.247  0.00  0.00    -0.175 NA
ATOM     15  C   LIG    1       -2.231  -3.954   0.879  0.00  0.00    +0.052 A 
ATOM     16  N   LIG    1       -3.711  -0.882  -0.555  0.00  0.00    -0.242 N 
ATOM     17  H   LIG    1       -4.558  -0.567  -1.018  0.00  0.00    +0.192 HD
ENDROOT
BRANCH   9  18
ATOM     18  C   LIG    1       -0.694   2.103   0.031  0.00  0.00    -0.018 A 
ATOM     19  C   LIG    1       -0.419   3.320   0.685  0.00  0.00    +0.045 A 
ATOM     20 CL   LIG    1       -0.019   3.398   2.367  0.00  0.00    -0.083 Cl
ATOM     21  C   LIG    1       -0.433   4.533  -0.014  0.00  0.00    +0.020 A 
ATOM     22  C   LIG    1       -0.712   4.557  -1.378  0.00  0.00    +0.001 A 
ATOM     23  C   LIG    1       -0.972   3.367  -2.047  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1       -0.959   2.155  -1.353  0.00  0.00    +0.006 A 
ENDBRANCH   9  18
BRANCH   8  25
ATOM     25  C   LIG    1        1.411  -0.182  -0.554  0.00  0.00    +0.025 C 
ATOM     26  C   LIG    1        2.472  -1.284  -0.584  0.00  0.00    +0.086 C 
ATOM     27  N   LIG    1        3.641  -0.639   0.003  0.00  0.00    -0.316 NA
ATOM     28  H   LIG    1        4.493  -1.154  -0.220  0.00  0.00    +0.122 HD
ATOM     29  C   LIG    1        3.686   0.702  -0.583  0.00  0.00    +0.081 C 
ATOM     30  C   LIG    1        2.263   1.001  -1.051  0.00  0.00    +0.021 C 
ENDBRANCH   8  25
TORSDOF 2