REMARK  Name = BDB008959
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -2.084  -3.322  -1.119  0.00  0.00    -0.266 OA
ATOM      2  C   LIG    1       -1.302  -2.377  -1.158  0.00  0.00    +0.268 A 
ATOM      3  C   LIG    1       -1.573  -1.106  -0.442  0.00  0.00    +0.023 A 
ATOM      4  C   LIG    1       -2.847  -1.047   0.356  0.00  0.00    +0.041 C 
ATOM      5  C   LIG    1       -2.900   0.145   1.313  0.00  0.00    +0.005 C 
ATOM      6  C   LIG    1       -2.390   1.410   0.636  0.00  0.00    +0.005 C 
ATOM      7  C   LIG    1       -0.946   1.235   0.154  0.00  0.00    +0.037 C 
ATOM      8  C   LIG    1       -0.701  -0.086  -0.523  0.00  0.00    -0.016 A 
ATOM      9  C   LIG    1        0.540  -0.324  -1.328  0.00  0.00    +0.070 A 
ATOM     10  N   LIG    1        0.791  -1.435  -1.957  0.00  0.00    -0.175 NA
ATOM     11  N   LIG    1       -0.133  -2.428  -1.866  0.00  0.00    -0.243 N 
ATOM     12  H   LIG    1        0.071  -3.289  -2.362  0.00  0.00    +0.192 HD
ENDROOT
BRANCH   9  13
ATOM     13  C   LIG    1        1.603   0.766  -1.428  0.00  0.00    +0.100 C 
BRANCH  13  14
ATOM     14  C   LIG    1        2.453   0.783  -0.191  0.00  0.00    -0.003 A 
ATOM     15  S   LIG    1        2.765   2.265   0.619  0.00  0.00    -0.086 S 
ATOM     16  C   LIG    1        3.715   1.491   1.787  0.00  0.00    +0.055 A 
ATOM     17 BR   LIG    1        4.550   2.416   3.235  0.00  0.00    -0.043 Br
ATOM     18  C   LIG    1        3.828   0.140   1.585  0.00  0.00    +0.023 A 
ATOM     19  C   LIG    1        3.102  -0.272   0.428  0.00  0.00    +0.013 A 
ENDBRANCH  13  14
ENDBRANCH   9  13
TORSDOF 2