REMARK  Name = BDB062276
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.311   0.042   1.016  0.00  0.00    +0.126 A 
ATOM      2  N   LIG    1        0.308  -0.000   0.108  0.00  0.00    -0.232 NA
ATOM      3  C   LIG    1       -0.982   0.068   0.545  0.00  0.00    +0.103 A 
ATOM      4  C   LIG    1       -1.274   0.210   1.901  0.00  0.00    +0.147 A 
ATOM      5  F   LIG    1       -2.536   0.329   2.334  0.00  0.00    -0.204 F 
ATOM      6  C   LIG    1       -0.241   0.257   2.824  0.00  0.00    +0.043 A 
ATOM      7  C   LIG    1        1.075   0.168   2.377  0.00  0.00    +0.047 A 
ENDROOT
BRANCH   3   8
ATOM      8  C   LIG    1       -2.111   0.028  -0.509  0.00  0.00    +0.094 C 
ATOM      9  N   LIG    1       -3.108  -0.956  -0.101  0.00  0.00    -0.319 N 
ATOM     10  H   LIG    1       -2.723  -1.894   0.030  0.00  0.00    +0.148 HD
ATOM     11  C   LIG    1       -4.396  -1.038  -0.543  0.00  0.00    +0.121 C 
ATOM     12  N   LIG    1       -4.879  -2.244  -0.541  0.00  0.00    -0.287 NA
ATOM     13  H   LIG    1       -5.869  -2.275  -0.829  0.00  0.00    +0.188 HD
ATOM     14  C   LIG    1       -5.225   0.189  -0.859  0.00  0.00    +0.198 C 
ATOM     15  C   LIG    1       -5.877   0.644   0.458  0.00  0.00    +0.049 C 
ATOM     16  S   LIG    1       -4.193   1.486  -1.522  0.00  0.00    -0.011 S 
ATOM     17  O   LIG    1       -4.830   2.756  -1.214  0.00  0.00    -0.173 OA
ATOM     18  O   LIG    1       -3.852   1.206  -2.902  0.00  0.00    -0.173 OA
ATOM     19  C   LIG    1       -2.706   1.427  -0.575  0.00  0.00    +0.199 C 
ATOM     20  C   LIG    1       -1.537  -0.440  -1.866  0.00  0.00    +0.040 C 
BRANCH  14  21
ATOM     21  C   LIG    1       -6.294  -0.082  -1.895  0.00  0.00    +0.375 C 
ATOM     22  F   LIG    1       -5.791  -0.730  -2.974  0.00  0.00    -0.206 F 
ATOM     23  F   LIG    1       -7.231  -0.925  -1.374  0.00  0.00    -0.206 F 
ENDBRANCH  14  21
ENDBRANCH   3   8
BRANCH   1  25
ATOM     24  C   LIG    1        3.810  -0.036   1.067  0.00  0.00    +0.268 C 
ATOM     25  N   LIG    1        2.578  -0.050   0.451  0.00  0.00    -0.265 N 
ATOM     26  H   LIG    1        2.584  -0.142  -0.561  0.00  0.00    +0.157 HD
ATOM     27  O   LIG    1        4.007   0.070   2.269  0.00  0.00    -0.268 OA
BRANCH  24  30
ATOM     28  C   LIG    1        6.760  -0.080   1.882  0.00  0.00    +0.046 C 
ATOM     29  C   LIG    1        6.298  -0.187   0.459  0.00  0.00    -0.019 A 
ATOM     30  C   LIG    1        4.951  -0.167   0.079  0.00  0.00    +0.129 A 
ATOM     31  N   LIG    1        4.540  -0.266  -1.225  0.00  0.00    -0.249 NA
ATOM     32  C   LIG    1        5.498  -0.387  -2.174  0.00  0.00    +0.130 A 
ATOM     33  C   LIG    1        6.854  -0.415  -1.898  0.00  0.00    +0.070 A 
ATOM     34  C   LIG    1        7.254  -0.314  -0.565  0.00  0.00    +0.026 A 
BRANCH  33  35
ATOM     35  C   LIG    1        7.807  -0.545  -2.954  0.00  0.00    +0.101 C 
ATOM     36  N   LIG    1        8.580  -0.650  -3.812  0.00  0.00    -0.191 NA
ENDBRANCH  33  35
ENDBRANCH  24  30
ENDBRANCH   1  25
TORSDOF 5