REMARK  Name = BDB044682
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.770  -0.077   1.138  0.00  0.00    +0.044 A 
ATOM      2  C   LIG    1       -1.694  -0.237   0.269  0.00  0.00    +0.030 A 
ATOM      3  C   LIG    1       -0.393  -0.371   0.780  0.00  0.00    +0.051 A 
ATOM      4  C   LIG    1        0.816  -0.618  -0.101  0.00  0.00    +0.159 C 
ATOM      5  N   LIG    1        0.687   0.097  -1.395  0.00  0.00    -0.217 NA
ATOM      6  C   LIG    1        0.629  -0.832  -2.282  0.00  0.00    +0.276 C 
ATOM      7  O   LIG    1        0.660  -2.127  -1.910  0.00  0.00    -0.463 OA
ATOM      8  C   LIG    1        2.094  -0.221   0.620  0.00  0.00    +0.031 A 
ATOM      9  C   LIG    1        2.102  -0.187   2.014  0.00  0.00    +0.136 A 
ATOM     10  O   LIG    1        0.988  -0.441   2.773  0.00  0.00    -0.437 OA
ATOM     11  C   LIG    1        3.274   0.103   2.710  0.00  0.00    +0.047 A 
ATOM     12  C   LIG    1        4.452   0.379   2.014  0.00  0.00    +0.012 A 
ATOM     13  C   LIG    1        4.483   0.367   0.610  0.00  0.00    -0.013 A 
ATOM     14  C   LIG    1        3.290   0.060  -0.070  0.00  0.00    +0.018 A 
ATOM     15  C   LIG    1        0.882  -2.106  -0.502  0.00  0.00    +0.272 C 
ATOM     16  C   LIG    1       -0.239  -0.331   2.163  0.00  0.00    +0.226 A 
ATOM     17  N   LIG    1       -1.270  -0.201   3.029  0.00  0.00    -0.219 NA
ATOM     18  C   LIG    1       -2.508  -0.069   2.498  0.00  0.00    +0.131 A 
ENDROOT
BRANCH  13  19
ATOM     19  C   LIG    1        5.728   0.650  -0.123  0.00  0.00    +0.036 A 
ATOM     20  C   LIG    1        5.798   1.579  -1.166  0.00  0.00    +0.221 A 
ATOM     21  F   LIG    1        4.693   2.260  -1.512  0.00  0.00    -0.183 F 
ATOM     22  N   LIG    1        6.918   1.870  -1.872  0.00  0.00    -0.227 NA
ATOM     23  C   LIG    1        8.038   1.206  -1.529  0.00  0.00    +0.114 A 
ATOM     24  C   LIG    1        8.093   0.265  -0.516  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1        6.925  -0.013   0.192  0.00  0.00    +0.014 A 
ENDBRANCH  13  19
BRANCH   6  26
ATOM     26  N   LIG    1        0.509  -0.662  -3.610  0.00  0.00    -0.313 N 
ATOM     27  H   LIG    1        0.180   0.255  -3.885  0.00  0.00    +0.147 HD
ATOM     28  H   LIG    1        0.095  -1.438  -4.109  0.00  0.00    +0.147 HD
ENDBRANCH   6  26
BRANCH   1  30
ATOM     29  C   LIG    1       -5.220   0.186   0.220  0.00  0.00    -0.086 C 
ATOM     30  C   LIG    1       -4.101   0.065   0.640  0.00  0.00    -0.064 C 
BRANCH  29  32
ATOM     31  C   LIG    1       -6.602   0.420  -1.812  0.00  0.00    +0.029 C 
ATOM     32  C   LIG    1       -6.571   0.336  -0.289  0.00  0.00    +0.076 C 
ATOM     33  C   LIG    1       -7.612  -0.635   0.305  0.00  0.00    +0.181 C 
ATOM     34  O   LIG    1       -8.507   0.463   0.623  0.00  0.00    -0.377 OA
ATOM     35  C   LIG    1       -7.427   1.411   0.414  0.00  0.00    +0.181 C 
ENDBRANCH  29  32
ENDBRANCH   1  30
TORSDOF 4