REMARK  Name = BDB006867
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.828   0.346  -1.574  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1       -0.058  -0.641  -0.976  0.00  0.00    -0.269 N 
ATOM      3  C   LIG    1        1.345  -0.632  -0.859  0.00  0.00    +0.042 A 
ATOM      4  C   LIG    1        1.783  -1.778  -0.185  0.00  0.00    -0.016 A 
ATOM      5  C   LIG    1        3.136  -1.991   0.058  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1        4.048  -1.039  -0.387  0.00  0.00    +0.149 A 
ATOM      7  C   LIG    1        3.611   0.100  -1.063  0.00  0.00    +0.130 A 
ATOM      8  F   LIG    1        5.349  -1.244  -0.146  0.00  0.00    -0.203 F 
ATOM      9  C   LIG    1        0.629  -2.683   0.177  0.00  0.00    +0.008 C 
ATOM     10  C   LIG    1        0.697  -3.995  -0.613  0.00  0.00    +0.017 C 
ATOM     11  C   LIG    1        0.573  -2.966   1.681  0.00  0.00    +0.017 C 
ATOM     12  C   LIG    1        2.250   0.316  -1.312  0.00  0.00    +0.054 A 
ATOM     13  C   LIG    1       -0.582  -1.827  -0.275  0.00  0.00    +0.124 C 
ATOM     14  O   LIG    1       -0.364   1.366  -2.090  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   7  15
ATOM     15  S   LIG    1        4.814   1.271  -1.603  0.00  0.00    +0.028 S 
ATOM     16  O   LIG    1        5.718   0.566  -2.494  0.00  0.00    -0.164 OA
ATOM     17  O   LIG    1        4.107   2.450  -2.071  0.00  0.00    -0.164 OA
BRANCH  15  18
ATOM     18  C   LIG    1        5.730   1.795  -0.170  0.00  0.00    +0.094 A 
ATOM     19  C   LIG    1        7.053   1.382   0.005  0.00  0.00    +0.027 A 
ATOM     20  C   LIG    1        7.758   1.808   1.131  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1        7.146   2.646   2.065  0.00  0.00    +0.000 A 
ATOM     22  C   LIG    1        5.828   3.066   1.876  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1        5.115   2.645   0.754  0.00  0.00    +0.027 A 
ENDBRANCH  15  18
ENDBRANCH   7  15
BRANCH   1  24
ATOM     24  C   LIG    1       -2.351   0.125  -1.601  0.00  0.00    +0.181 C 
BRANCH  24  26
ATOM     25  C   LIG    1       -4.383  -0.191  -0.271  0.00  0.00    +0.071 C 
ATOM     26  N   LIG    1       -2.961   0.254  -0.259  0.00  0.00    -0.288 NA
ATOM     27  C   LIG    1       -2.814   1.612   0.306  0.00  0.00    +0.103 C 
ATOM     28  C   LIG    1       -3.995   2.603   0.112  0.00  0.00    +0.065 C 
ATOM     29  C   LIG    1       -4.044   3.184  -1.301  0.00  0.00    +0.025 C 
ATOM     30  N   LIG    1       -5.324   2.045   0.412  0.00  0.00    -0.311 NA
ATOM     31  H   LIG    1       -5.741   2.545   1.196  0.00  0.00    +0.122 HD
ATOM     32  C   LIG    1       -5.273   0.611   0.722  0.00  0.00    +0.100 C 
BRANCH  25  34
ATOM     33  C   LIG    1       -5.787  -2.335  -0.053  0.00  0.00    +0.005 C 
ATOM     34  C   LIG    1       -4.406  -1.702   0.054  0.00  0.00    +0.017 C 
ENDBRANCH  25  34
ENDBRANCH  24  26
ENDBRANCH   1  24
TORSDOF 5