REMARK  Name = BDB046750
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.572   0.319   1.296  0.00  0.00    +0.144 A 
ATOM      2  C   LIG    1       -0.342  -1.074   1.101  0.00  0.00    +0.092 A 
ATOM      3  C   LIG    1       -1.108  -1.825   0.206  0.00  0.00    +0.056 A 
ATOM      4  C   LIG    1       -2.094  -1.155  -0.481  0.00  0.00    +0.072 A 
ATOM      5  N   LIG    1       -3.005  -1.621  -1.437  0.00  0.00    -0.295 N 
ATOM      6  C   LIG    1       -3.822  -0.551  -1.860  0.00  0.00    +0.330 A 
ATOM      7  N   LIG    1       -3.385   0.582  -1.135  0.00  0.00    -0.295 N 
ATOM      8  C   LIG    1       -3.936   1.901  -1.249  0.00  0.00    +0.154 C 
ATOM      9  O   LIG    1       -4.720  -0.592  -2.684  0.00  0.00    -0.246 OA
ATOM     10  C   LIG    1       -3.086  -2.973  -1.912  0.00  0.00    +0.154 C 
ATOM     11  C   LIG    1       -2.328   0.210  -0.295  0.00  0.00    +0.073 A 
ATOM     12  C   LIG    1       -1.587   0.971   0.588  0.00  0.00    +0.075 A 
ENDROOT
BRANCH   1  14
ATOM     13  C   LIG    1        0.216   2.342   2.282  0.00  0.00    +0.277 C 
ATOM     14  O   LIG    1        0.262   0.921   2.210  0.00  0.00    -0.493 OA
ENDBRANCH   1  14
BRANCH   2  15
ATOM     15  N   LIG    1        0.742  -1.694   1.806  0.00  0.00    -0.213 N 
ATOM     16  H   LIG    1        1.023  -1.190   2.649  0.00  0.00    +0.174 HD
BRANCH  15  17
ATOM     17  S   LIG    1        2.103  -2.157   0.907  0.00  0.00    +0.073 S 
ATOM     18  O   LIG    1        3.147  -2.478   1.855  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        1.691  -3.126  -0.088  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        2.561  -0.650   0.047  0.00  0.00    +0.111 A 
ATOM     21  C   LIG    1        3.288   0.385   0.670  0.00  0.00    -0.023 A 
ATOM     22  C   LIG    1        3.773   0.328   2.092  0.00  0.00    +0.046 C 
ATOM     23  C   LIG    1        3.605   1.526  -0.091  0.00  0.00    +0.020 A 
ATOM     24  C   LIG    1        3.201   1.635  -1.423  0.00  0.00    +0.018 A 
ATOM     25 BR   LIG    1        3.627   3.191  -2.407  0.00  0.00    -0.050 Br
ATOM     26  C   LIG    1        2.489   0.607  -2.032  0.00  0.00    +0.017 A 
ATOM     27  C   LIG    1        2.176  -0.538  -1.301  0.00  0.00    +0.030 A 
ENDBRANCH  17  20
ENDBRANCH  15  17
ENDBRANCH   2  15
TORSDOF 4