REMARK  Name = BDB000213
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.678  -0.133   0.220  0.00  0.00    +0.139 A 
ATOM      2  N   LIG    1       -0.035   0.996  -0.103  0.00  0.00    -0.337 N 
ATOM      3  H   LIG    1        0.352   1.919  -0.227  0.00  0.00    +0.167 HD
ATOM      4  C   LIG    1       -1.378   0.690  -0.161  0.00  0.00    +0.074 A 
ATOM      5  C   LIG    1       -1.418  -0.666   0.119  0.00  0.00    +0.097 A 
ATOM      6  N   LIG    1       -0.152  -1.148   0.370  0.00  0.00    -0.227 NA
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -2.393   1.707  -0.406  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -3.453   1.882   0.496  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1       -4.423   2.859   0.265  0.00  0.00    +0.039 A 
ATOM     10  C   LIG    1       -4.332   3.661  -0.866  0.00  0.00    +0.123 A 
ATOM     11  F   LIG    1       -5.263   4.598  -1.088  0.00  0.00    -0.205 F 
ATOM     12  C   LIG    1       -3.289   3.505  -1.771  0.00  0.00    +0.039 A 
ATOM     13  C   LIG    1       -2.317   2.528  -1.541  0.00  0.00    +0.013 A 
ENDBRANCH   4   7
BRANCH   1  17
ATOM     14  C   LIG    1        4.934  -0.389   0.725  0.00  0.00    +0.026 A 
ATOM     15  C   LIG    1        4.357   0.807   0.288  0.00  0.00    +0.017 A 
ATOM     16  C   LIG    1        2.971   0.907   0.117  0.00  0.00    +0.012 A 
ATOM     17  C   LIG    1        2.136  -0.186   0.385  0.00  0.00    +0.017 A 
ATOM     18  C   LIG    1        2.727  -1.379   0.829  0.00  0.00    +0.012 A 
ATOM     19  C   LIG    1        4.112  -1.482   1.003  0.00  0.00    +0.017 A 
BRANCH  14  21
ATOM     20  C   LIG    1        7.062  -1.542  -0.504  0.00  0.00    +0.112 C 
ATOM     21  S   LIG    1        6.721  -0.523   0.954  0.00  0.00    -0.015 S 
ATOM     22  O   LIG    1        7.360   0.982   0.662  0.00  0.00    -0.157 OA
ENDBRANCH  14  21
ENDBRANCH   1  17
BRANCH   5  23
ATOM     23  C   LIG    1       -2.587  -1.527   0.186  0.00  0.00    +0.005 A 
ATOM     24  C   LIG    1       -3.664  -1.388  -0.689  0.00  0.00    +0.030 A 
ATOM     25  C   LIG    1       -4.737  -2.253  -0.557  0.00  0.00    +0.111 A 
ATOM     26  N   LIG    1       -4.804  -3.235   0.366  0.00  0.00    -0.263 NA
ATOM     27  C   LIG    1       -3.741  -3.366   1.188  0.00  0.00    +0.111 A 
ATOM     28  C   LIG    1       -2.624  -2.550   1.136  0.00  0.00    +0.030 A 
ENDBRANCH   5  23
TORSDOF 4