REMARK  Name = BDB000812
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.390  -0.175   0.248  0.00  0.00    +0.038 A 
ATOM      2  C   LIG    1        0.000  -0.184   0.053  0.00  0.00    +0.036 A 
ATOM      3  C   LIG    1        0.714  -1.386  -0.007  0.00  0.00    +0.033 A 
ATOM      4  C   LIG    1       -0.003  -2.584   0.153  0.00  0.00    +0.023 A 
ATOM      5  C   LIG    1       -1.384  -2.585   0.367  0.00  0.00    +0.003 A 
ATOM      6  C   LIG    1       -2.080  -1.380   0.419  0.00  0.00    +0.013 A 
ENDROOT
BRANCH   1  10
ATOM      7  C   LIG    1       -4.130   2.387  -0.231  0.00  0.00    +0.128 C 
ATOM      8  N   LIG    1       -3.408   1.145  -0.117  0.00  0.00    -0.314 N 
ATOM      9  H   LIG    1       -3.757   0.350  -0.636  0.00  0.00    +0.149 HD
ATOM     10  C   LIG    1       -2.088   1.140   0.289  0.00  0.00    +0.244 C 
ATOM     11  O   LIG    1       -1.484   2.148   0.635  0.00  0.00    -0.270 OA
ENDBRANCH   1  10
BRANCH   3  12
ATOM     12  N   LIG    1        2.110  -1.472  -0.169  0.00  0.00    -0.294 N 
ATOM     13  H   LIG    1        2.388  -2.235  -0.777  0.00  0.00    +0.154 HD
BRANCH  12  14
ATOM     14  C   LIG    1        3.076  -0.541   0.013  0.00  0.00    +0.163 A 
ATOM     15  S   LIG    1        3.038   0.713   1.208  0.00  0.00    -0.045 S 
ATOM     16  C   LIG    1        4.574   1.222   0.716  0.00  0.00    +0.076 A 
ATOM     17 BR   LIG    1        5.510   2.700   1.467  0.00  0.00    -0.041 Br
ATOM     18  C   LIG    1        5.056   0.420  -0.284  0.00  0.00    +0.136 A 
ATOM     19  N   LIG    1        4.205  -0.600  -0.667  0.00  0.00    -0.232 NA
ENDBRANCH  12  14
ENDBRANCH   3  12
TORSDOF 3