REMARK  Name = BDB061601
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.490   1.188  -0.059  0.00  0.00    +0.077 A 
ATOM      2  N   LIG    1        0.482   1.210  -0.993  0.00  0.00    -0.222 NA
ATOM      3  C   LIG    1        1.645   1.781  -0.658  0.00  0.00    +0.190 A 
ATOM      4  N   LIG    1        1.912   2.352   0.521  0.00  0.00    -0.215 NA
ATOM      5  C   LIG    1        0.927   2.300   1.435  0.00  0.00    +0.109 A 
ATOM      6  C   LIG    1       -0.305   1.735   1.193  0.00  0.00    +0.063 A 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1       -4.176   0.354  -0.478  0.00  0.00    +0.166 A 
ATOM      8  C   LIG    1       -4.084  -0.843  -1.205  0.00  0.00    +0.204 A 
ATOM      9  C   LIG    1       -2.840  -1.359  -1.600  0.00  0.00    +0.166 A 
ATOM     10  C   LIG    1       -1.680  -0.678  -1.220  0.00  0.00    +0.059 A 
ATOM     11  C   LIG    1       -1.736   0.507  -0.458  0.00  0.00    +0.008 A 
ATOM     12  C   LIG    1       -3.002   1.011  -0.100  0.00  0.00    +0.059 A 
BRANCH   7  14
ATOM     13  C   LIG    1       -5.590   2.135   0.237  0.00  0.00    +0.277 C 
ATOM     14  O   LIG    1       -5.441   0.778  -0.160  0.00  0.00    -0.491 OA
ENDBRANCH   7  14
BRANCH   8  15
ATOM     15  O   LIG    1       -5.240  -1.475  -1.606  0.00  0.00    -0.488 OA
ATOM     16  C   LIG    1       -5.611  -2.460  -0.643  0.00  0.00    +0.277 C 
ENDBRANCH   8  15
BRANCH   9  17
ATOM     17  O   LIG    1       -2.866  -2.515  -2.336  0.00  0.00    -0.491 OA
ATOM     18  C   LIG    1       -1.622  -3.037  -2.780  0.00  0.00    +0.277 C 
ENDBRANCH   9  17
ENDBRANCH   1  11
BRANCH   3  19
ATOM     19  S   LIG    1        2.954   1.714  -1.845  0.00  0.00    -0.081 S 
BRANCH  19  20
ATOM     20  C   LIG    1        4.017   0.511  -0.991  0.00  0.00    +0.112 C 
BRANCH  20  21
ATOM     21  C   LIG    1        3.358  -0.831  -0.773  0.00  0.00    -0.037 A 
ATOM     22  C   LIG    1        3.067  -1.673  -1.858  0.00  0.00    +0.006 A 
ATOM     23  C   LIG    1        2.435  -2.901  -1.653  0.00  0.00    +0.020 A 
ATOM     24  C   LIG    1        2.092  -3.296  -0.362  0.00  0.00    +0.041 A 
ATOM     25 CL   LIG    1        1.305  -4.805  -0.111  0.00  0.00    -0.084 Cl
ATOM     26  C   LIG    1        2.379  -2.476   0.726  0.00  0.00    +0.020 A 
ATOM     27  C   LIG    1        3.013  -1.248   0.522  0.00  0.00    +0.006 A 
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   3  19
BRANCH   5  28
ATOM     28  S   LIG    1        1.276   3.006   3.036  0.00  0.00    -0.029 S 
BRANCH  28  29
ATOM     29  C   LIG    1        2.734   2.133   3.333  0.00  0.00    +0.215 A 
ATOM     30  N   LIG    1        3.980   2.550   2.968  0.00  0.00    -0.223 N 
ATOM     31  C   LIG    1        4.410   3.753   2.313  0.00  0.00    +0.177 C 
ATOM     32  N   LIG    1        4.876   1.596   3.282  0.00  0.00    -0.043 NA
ATOM     33  N   LIG    1        4.170   0.630   3.857  0.00  0.00    -0.022 NA
ATOM     34  N   LIG    1        2.832   0.947   3.889  0.00  0.00    -0.101 NA
ENDBRANCH  28  29
ENDBRANCH   5  28
TORSDOF 9