REMARK  Name = BDB063676
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.360   1.008   1.486  0.00  0.00    -0.020 A 
ATOM      2  C   LIG    1        2.375  -0.156   0.647  0.00  0.00    +0.008 A 
ATOM      3  C   LIG    1        1.321  -0.990   1.041  0.00  0.00    +0.073 A 
ATOM      4  C   LIG    1        1.070  -2.211   0.392  0.00  0.00    +0.032 A 
ATOM      5  C   LIG    1        1.903  -2.588  -0.671  0.00  0.00    +0.048 A 
ATOM      6  C   LIG    1        2.957  -1.778  -1.081  0.00  0.00    +0.121 A 
ATOM      7  N   LIG    1        0.704  -0.347   2.094  0.00  0.00    -0.218 N 
ATOM      8  C   LIG    1        3.196  -0.565  -0.425  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        1.300   0.859   2.358  0.00  0.00    +0.116 A 
ENDROOT
BRANCH   7  10
ATOM     10  S   LIG    1       -0.750  -0.849   2.828  0.00  0.00    +0.084 S 
ATOM     11  O   LIG    1       -0.621  -2.280   3.026  0.00  0.00    -0.148 OA
ATOM     12  O   LIG    1       -0.988   0.062   3.932  0.00  0.00    -0.148 OA
BRANCH  10  13
ATOM     13  C   LIG    1       -1.980  -0.540   1.593  0.00  0.00    +0.111 A 
ATOM     14  C   LIG    1       -2.199   0.763   1.148  0.00  0.00    +0.029 A 
ATOM     15  C   LIG    1       -3.167   1.000   0.167  0.00  0.00    +0.006 A 
ATOM     16  C   LIG    1       -3.939  -0.040  -0.387  0.00  0.00    -0.044 A 
ATOM     17  C   LIG    1       -3.697  -1.339   0.100  0.00  0.00    +0.006 A 
ATOM     18  C   LIG    1       -2.734  -1.594   1.082  0.00  0.00    +0.029 A 
BRANCH  16  19
ATOM     19  C   LIG    1       -4.975   0.277  -1.451  0.00  0.00    +0.019 C 
ATOM     20  C   LIG    1       -6.288  -0.465  -1.512  0.00  0.00    +0.009 C 
ATOM     21  C   LIG    1       -5.257  -0.682  -2.582  0.00  0.00    +0.009 C 
ENDBRANCH  16  19
ENDBRANCH  10  13
ENDBRANCH   7  10
BRANCH   6  22
ATOM     22  O   LIG    1        3.827  -2.048  -2.103  0.00  0.00    -0.495 OA
ATOM     23  C   LIG    1        3.662  -3.287  -2.781  0.00  0.00    +0.277 C 
ENDBRANCH   6  22
BRANCH   1  24
ATOM     24  C   LIG    1        3.302   2.171   1.427  0.00  0.00    +0.048 C 
BRANCH  24  25
ATOM     25  C   LIG    1        2.867   3.207   0.395  0.00  0.00    +0.125 C 
BRANCH  25  26
ATOM     26  C   LIG    1        3.823   4.364   0.362  0.00  0.00    +0.305 C 
ATOM     27  O   LIG    1        4.841   4.505   1.017  0.00  0.00    -0.251 OA
BRANCH  26  28
ATOM     28  O   LIG    1        3.438   5.309  -0.518  0.00  0.00    -0.481 OA
ATOM     29  H   LIG    1        4.133   5.998  -0.452  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH   1  24
TORSDOF 8