REMARK  Name = BDB047830
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.070   1.339  -0.411  0.00  0.00    +0.053 A 
ATOM      2  C   LIG    1       -0.720   1.145  -1.571  0.00  0.00    +0.071 A 
ATOM      3  C   LIG    1       -1.635   2.105  -2.003  0.00  0.00    +0.059 A 
ATOM      4  C   LIG    1       -1.794   3.269  -1.248  0.00  0.00    +0.128 A 
ATOM      5  C   LIG    1       -1.047   3.475  -0.080  0.00  0.00    +0.034 A 
ATOM      6  C   LIG    1       -0.117   2.514   0.330  0.00  0.00    +0.027 A 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        4.289  -2.060   1.174  0.00  0.00    +0.105 C 
ATOM      8  N   LIG    1        3.151  -1.366   0.585  0.00  0.00    -0.302 NA
ATOM      9  C   LIG    1        3.525  -0.058   0.030  0.00  0.00    +0.103 C 
ATOM     10  C   LIG    1        2.348   0.629  -0.715  0.00  0.00    +0.120 C 
ATOM     11  N   LIG    1        1.029   0.361  -0.072  0.00  0.00    -0.326 N 
ATOM     12  C   LIG    1        1.145   0.025   1.360  0.00  0.00    +0.120 C 
ATOM     13  C   LIG    1        2.034  -1.234   1.546  0.00  0.00    +0.103 C 
ENDBRANCH   1  11
BRANCH   4  14
ATOM     14  N   LIG    1       -2.753   4.291  -1.681  0.00  0.00    +0.056 N 
ATOM     15  O   LIG    1       -3.227   4.194  -2.821  0.00  0.00    -0.126 OA
ATOM     16  O   LIG    1       -3.026   5.196  -0.879  0.00  0.00    -0.126 OA
ENDBRANCH   4  14
BRANCH   2  17
ATOM     17  N   LIG    1       -0.555  -0.092  -2.282  0.00  0.00    -0.214 N 
ATOM     18  H   LIG    1        0.269  -0.593  -1.930  0.00  0.00    +0.174 HD
BRANCH  17  19
ATOM     19  S   LIG    1       -1.863  -1.171  -2.303  0.00  0.00    +0.072 S 
ATOM     20  O   LIG    1       -1.392  -2.387  -2.933  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -3.046  -0.491  -2.785  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1       -2.117  -1.538  -0.578  0.00  0.00    +0.109 A 
ATOM     23  C   LIG    1       -3.079  -0.828   0.150  0.00  0.00    +0.031 A 
ATOM     24  C   LIG    1       -3.291  -1.140   1.493  0.00  0.00    +0.040 A 
ATOM     25  C   LIG    1       -2.557  -2.165   2.085  0.00  0.00    +0.124 A 
ATOM     26  F   LIG    1       -2.759  -2.458   3.375  0.00  0.00    -0.205 F 
ATOM     27  C   LIG    1       -1.617  -2.890   1.358  0.00  0.00    +0.040 A 
ATOM     28  C   LIG    1       -1.393  -2.580   0.016  0.00  0.00    +0.031 A 
ENDBRANCH  19  22
ENDBRANCH  17  19
ENDBRANCH   2  17
TORSDOF 5