REMARK  Name = BDB046730
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1        0.417  -2.596   1.224  0.00  0.00    +0.072 S 
ATOM      2  O   LIG    1        1.306  -3.139   0.220  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -0.186  -3.449   2.227  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   4
ATOM      4  C   LIG    1       -0.892  -1.708   0.422  0.00  0.00    +0.109 A 
ATOM      5  C   LIG    1       -2.024  -1.340   1.158  0.00  0.00    +0.036 A 
ATOM      6  C   LIG    1       -3.069  -0.645   0.533  0.00  0.00    -0.004 A 
ATOM      7  C   LIG    1       -4.279  -0.245   1.323  0.00  0.00    +0.043 C 
ATOM      8  C   LIG    1       -5.431   0.091   0.390  0.00  0.00    +0.052 C 
ATOM      9  C   LIG    1       -4.966   0.988  -0.767  0.00  0.00    +0.105 C 
ATOM     10  O   LIG    1       -3.904   0.378  -1.523  0.00  0.00    -0.486 OA
ATOM     11  C   LIG    1       -6.131   1.169  -1.752  0.00  0.00    +0.055 C 
ATOM     12  C   LIG    1       -4.507   2.376  -0.295  0.00  0.00    +0.055 C 
ATOM     13  C   LIG    1       -2.954  -0.312  -0.822  0.00  0.00    +0.125 A 
ATOM     14  C   LIG    1       -1.831  -0.705  -1.555  0.00  0.00    +0.048 A 
ATOM     15  C   LIG    1       -0.797  -1.408  -0.938  0.00  0.00    +0.032 A 
ENDBRANCH   1   4
BRANCH   1  16
ATOM     16  N   LIG    1        1.220  -1.374   2.078  0.00  0.00    -0.216 N 
ATOM     17  H   LIG    1        1.518  -1.716   2.991  0.00  0.00    +0.174 HD
BRANCH  16  23
ATOM     18  C   LIG    1        4.777   2.911  -1.525  0.00  0.00    +0.154 C 
ATOM     19  N   LIG    1        4.853   1.677  -0.799  0.00  0.00    -0.295 N 
ATOM     20  C   LIG    1        3.792   1.073  -0.114  0.00  0.00    +0.070 A 
ATOM     21  C   LIG    1        4.264  -0.118   0.445  0.00  0.00    +0.071 A 
ATOM     22  C   LIG    1        3.450  -0.949   1.185  0.00  0.00    +0.052 A 
ATOM     23  C   LIG    1        2.123  -0.545   1.357  0.00  0.00    +0.050 A 
ATOM     24  C   LIG    1        1.642   0.652   0.788  0.00  0.00    +0.026 A 
ATOM     25  N   LIG    1        5.615  -0.248   0.100  0.00  0.00    -0.295 N 
ATOM     26  C   LIG    1        6.459  -1.352   0.454  0.00  0.00    +0.154 C 
ATOM     27  C   LIG    1        2.485   1.482   0.041  0.00  0.00    +0.030 A 
ATOM     28  C   LIG    1        6.001   0.862  -0.683  0.00  0.00    +0.330 A 
ATOM     29  O   LIG    1        7.103   1.075  -1.163  0.00  0.00    -0.246 OA
ENDBRANCH  16  23
ENDBRANCH   1  16
TORSDOF 3