REMARK  Name = BDB048781
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.213   0.298  -2.974  0.00  0.00    +0.097 C 
ENDROOT
BRANCH   1   6
ATOM      2  C   LIG    1       -3.113   0.385  -1.563  0.00  0.00    +0.109 A 
ATOM      3  S   LIG    1       -3.739   0.932  -3.072  0.00  0.00    -0.072 S 
ATOM      4  C   LIG    1       -2.170   0.905  -3.754  0.00  0.00    +0.010 A 
ATOM      5  C   LIG    1       -1.947   1.297  -5.172  0.00  0.00    +0.053 C 
ATOM      6  C   LIG    1       -1.260   0.475  -2.806  0.00  0.00    +0.055 A 
ATOM      7  N   LIG    1       -1.806   0.191  -1.565  0.00  0.00    -0.244 NA
BRANCH   2  11
ATOM      8  C   LIG    1       -5.527  -0.272   1.955  0.00  0.00    +0.121 A 
ATOM      9  C   LIG    1       -4.138  -0.396   1.989  0.00  0.00    +0.046 A 
ATOM     10  C   LIG    1       -3.372  -0.178   0.839  0.00  0.00    +0.014 A 
ATOM     11  C   LIG    1       -3.973   0.168  -0.381  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1       -5.372   0.281  -0.403  0.00  0.00    +0.014 A 
ATOM     13  C   LIG    1       -6.141   0.062   0.751  0.00  0.00    +0.046 A 
BRANCH   8  14
ATOM     14  O   LIG    1       -6.148  -0.516   3.146  0.00  0.00    -0.492 OA
BRANCH  14  16
ATOM     15  C   LIG    1       -8.342  -1.516   2.889  0.00  0.00    +0.048 C 
ATOM     16  C   LIG    1       -7.550  -0.274   3.255  0.00  0.00    +0.225 C 
ENDBRANCH  14  16
ENDBRANCH   8  14
ENDBRANCH   2  11
ENDBRANCH   1   6
BRANCH   1  17
ATOM     17  C   LIG    1        0.997   1.477  -2.401  0.00  0.00    +0.235 C 
BRANCH  17  18
ATOM     18  O   LIG    1        2.403   1.275  -2.559  0.00  0.00    -0.492 OA
BRANCH  18  19
ATOM     19  C   LIG    1        3.083   0.632  -1.560  0.00  0.00    +0.121 A 
ATOM     20  C   LIG    1        4.471   0.617  -1.728  0.00  0.00    +0.049 A 
ATOM     21  C   LIG    1        5.259  -0.007  -0.773  0.00  0.00    -0.040 A 
ATOM     22  C   LIG    1        6.748  -0.164  -0.781  0.00  0.00    +0.036 C 
ATOM     23  C   LIG    1        7.023  -0.551   0.680  0.00  0.00    +0.013 C 
ATOM     24  C   LIG    1        5.754  -1.273   1.181  0.00  0.00    +0.030 C 
ATOM     25  C   LIG    1        4.687  -0.631   0.340  0.00  0.00    -0.040 A 
ATOM     26  C   LIG    1        3.312  -0.642   0.509  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1        2.510  -0.001  -0.445  0.00  0.00    +0.046 A 
BRANCH  24  28
ATOM     28  C   LIG    1        5.556  -1.268   2.696  0.00  0.00    +0.128 C 
BRANCH  28  29
ATOM     29  C   LIG    1        5.326   0.084   3.342  0.00  0.00    +0.305 C 
ATOM     30  O   LIG    1        5.562   1.173   2.850  0.00  0.00    -0.251 OA
BRANCH  29  31
ATOM     31  O   LIG    1        4.852  -0.036   4.608  0.00  0.00    -0.481 OA
ATOM     32  H   LIG    1        4.722  -0.957   4.902  0.00  0.00    +0.295 HD
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  24  28
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 10