REMARK  Name = BDB001778
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.237   0.971   1.061  0.00  0.00    +0.065 C 
ATOM      2  C   LIG    1        2.001   0.672  -0.217  0.00  0.00    +0.073 C 
ATOM      3  C   LIG    1        1.114   0.017  -1.280  0.00  0.00    +0.110 C 
ATOM      4  C   LIG    1       -0.246   0.659  -1.379  0.00  0.00    +0.224 C 
ATOM      5  O   LIG    1       -0.845   0.726  -2.451  0.00  0.00    -0.275 OA
ATOM      6  N   LIG    1       -0.800   1.072  -0.183  0.00  0.00    -0.231 N 
ATOM      7  C   LIG    1       -2.225   1.432  -0.102  0.00  0.00    +0.175 C 
ATOM      8  C   LIG    1       -2.481   2.095   1.266  0.00  0.00    +0.136 C 
ATOM      9  S   LIG    1       -1.112   1.567   2.339  0.00  0.00    -0.104 S 
ATOM     10  C   LIG    1       -0.094   1.149   1.001  0.00  0.00    +0.087 C 
ENDROOT
BRANCH   2  11
ATOM     11  C   LIG    1        3.251  -0.177  -0.028  0.00  0.00    -0.004 A 
ATOM     12  C   LIG    1        4.494   0.310  -0.452  0.00  0.00    +0.127 A 
ATOM     13  F   LIG    1        4.577   1.520  -1.024  0.00  0.00    -0.205 F 
ATOM     14  C   LIG    1        5.660  -0.435  -0.300  0.00  0.00    +0.038 A 
ATOM     15  C   LIG    1        5.599  -1.698   0.284  0.00  0.00    +0.003 A 
ATOM     16  C   LIG    1        4.373  -2.207   0.711  0.00  0.00    +0.000 A 
ATOM     17  C   LIG    1        3.205  -1.455   0.555  0.00  0.00    +0.007 A 
ENDBRANCH   2  11
BRANCH   7  18
ATOM     18  C   LIG    1       -3.163   0.236  -0.305  0.00  0.00    +0.003 A 
ATOM     19  C   LIG    1       -4.372   0.385  -1.010  0.00  0.00    +0.008 A 
ATOM     20  C   LIG    1       -5.246  -0.692  -1.180  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1       -4.934  -1.935  -0.639  0.00  0.00    +0.000 A 
ATOM     22  C   LIG    1       -3.751  -2.103   0.074  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -2.875  -1.028   0.244  0.00  0.00    +0.008 A 
ENDBRANCH   7  18
BRANCH   1  25
ATOM     24  N   LIG    1        2.564   1.284   3.263  0.00  0.00    -0.191 NA
ATOM     25  C   LIG    1        1.961   1.149   2.281  0.00  0.00    +0.098 C 
ENDBRANCH   1  25
BRANCH   7  26
ATOM     26  O   LIG    1       -2.457   2.422  -1.106  0.00  0.00    -0.366 OA
ATOM     27  H   LIG    1       -2.188   1.987  -1.942  0.00  0.00    +0.212 HD
ENDBRANCH   7  26
TORSDOF 4