REMARK  Name = BDB001112
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.303   3.635  -0.981  0.00  0.00    +0.174 C 
ATOM      2  N   LIG    1       -0.972   2.281  -0.611  0.00  0.00    -0.250 N 
ATOM      3  C   LIG    1        0.263   1.744  -0.434  0.00  0.00    +0.140 A 
ATOM      4  C   LIG    1        0.077   0.416  -0.097  0.00  0.00    +0.049 A 
ATOM      5  C   LIG    1        1.272  -0.324   0.088  0.00  0.00    -0.026 A 
ATOM      6  C   LIG    1        1.387  -1.783   0.321  0.00  0.00    +0.036 C 
ATOM      7  C   LIG    1        2.878  -2.051   0.053  0.00  0.00    +0.009 C 
ATOM      8  C   LIG    1        3.599  -0.707   0.183  0.00  0.00    +0.041 C 
ATOM      9  C   LIG    1        2.483   0.249  -0.007  0.00  0.00    +0.021 A 
ATOM     10  C   LIG    1        2.645   1.687  -0.327  0.00  0.00    +0.254 A 
ATOM     11  O   LIG    1        3.750   2.212  -0.398  0.00  0.00    -0.268 OA
ATOM     12  C   LIG    1       -1.333   0.255  -0.032  0.00  0.00    +0.109 A 
ATOM     13  N   LIG    1        1.479   2.389  -0.556  0.00  0.00    -0.307 N 
ATOM     14  H   LIG    1        1.563   3.370  -0.784  0.00  0.00    +0.170 HD
ATOM     15  N   LIG    1       -1.958   1.400  -0.381  0.00  0.00    -0.168 NA
ENDROOT
BRANCH  12  16
ATOM     16  C   LIG    1       -2.251  -0.971   0.383  0.00  0.00    +0.040 A 
ATOM     17  S   LIG    1       -1.751  -2.488   0.966  0.00  0.00    -0.095 S 
ATOM     18  C   LIG    1       -3.354  -3.053   1.128  0.00  0.00    +0.046 A 
ATOM     19  C   LIG    1       -4.271  -2.098   0.753  0.00  0.00    +0.008 A 
ATOM     20  C   LIG    1       -3.633  -0.897   0.328  0.00  0.00    +0.018 A 
ENDBRANCH  12  16
TORSDOF 1