REMARK  Name = BDB021890
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.322   0.265   0.114  0.00  0.00    -0.275 N 
ATOM      2  C   LIG    1       -1.026  -0.104  -0.062  0.00  0.00    +0.307 C 
ATOM      3  N   LIG    1       -1.937   0.665   0.627  0.00  0.00    -0.269 N 
ATOM      4  H   LIG    1       -1.608   1.558   0.968  0.00  0.00    +0.156 HD
ATOM      5  O   LIG    1       -1.333  -1.050  -0.785  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   1  11
ATOM      6  C   LIG    1        6.219  -1.901  -1.718  0.00  0.00    +0.109 C 
ATOM      7  C   LIG    1        5.087  -2.607  -1.013  0.00  0.00    +0.212 C 
ATOM      8  N   LIG    1        3.864  -1.940  -0.936  0.00  0.00    -0.302 N 
ATOM      9  C   LIG    1        2.729  -2.683  -0.384  0.00  0.00    +0.109 C 
ATOM     10  C   LIG    1        1.743  -1.770   0.336  0.00  0.00    +0.041 C 
ATOM     11  C   LIG    1        1.326  -0.593  -0.558  0.00  0.00    +0.081 C 
ATOM     12  C   LIG    1        2.562   0.163  -1.063  0.00  0.00    +0.041 C 
ATOM     13  C   LIG    1        3.524  -0.789  -1.774  0.00  0.00    +0.109 C 
ATOM     14  O   LIG    1        5.272  -3.719  -0.519  0.00  0.00    -0.276 OA
ENDBRANCH   1  11
BRANCH   3  15
ATOM     15  C   LIG    1       -3.330   0.469   0.735  0.00  0.00    +0.035 A 
ATOM     16  C   LIG    1       -4.003  -0.661   0.260  0.00  0.00    +0.035 A 
ATOM     17  C   LIG    1       -5.395  -0.793   0.413  0.00  0.00    +0.057 A 
ATOM     18  C   LIG    1       -6.112   0.231   1.047  0.00  0.00    +0.012 A 
ATOM     19  C   LIG    1       -5.448   1.358   1.529  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1       -4.065   1.472   1.375  0.00  0.00    +0.023 A 
BRANCH  17  21
ATOM     21  C   LIG    1       -6.100  -2.010  -0.133  0.00  0.00    +0.417 C 
ATOM     22  F   LIG    1       -5.422  -3.169   0.107  0.00  0.00    -0.166 F 
ATOM     23  F   LIG    1       -7.349  -2.200   0.396  0.00  0.00    -0.166 F 
ATOM     24  F   LIG    1       -6.276  -1.942  -1.485  0.00  0.00    -0.166 F 
ENDBRANCH  17  21
ENDBRANCH   3  15
BRANCH   1  25
ATOM     25  C   LIG    1        0.765   1.105   1.232  0.00  0.00    +0.183 C 
BRANCH  25  26
ATOM     26  C   LIG    1        0.553   2.541   0.910  0.00  0.00    +0.122 A 
ATOM     27  O   LIG    1       -0.475   3.153   1.575  0.00  0.00    -0.466 OA
ATOM     28  C   LIG    1       -0.508   4.443   1.155  0.00  0.00    +0.195 A 
ATOM     29  C   LIG    1        0.469   4.665   0.211  0.00  0.00    +0.041 A 
ATOM     30  C   LIG    1        1.158   3.437   0.051  0.00  0.00    +0.046 A 
ENDBRANCH  25  26
ENDBRANCH   1  25
TORSDOF 5