REMARK  Name = BDB039796
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -1.812  -0.675  -3.341  0.00  0.00    +0.075 S 
ATOM      2  O   LIG    1       -2.066  -2.089  -3.524  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -2.008   0.278  -4.408  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   8
ATOM      4  C   LIG    1       -3.915   2.978  -0.001  0.00  0.00    +0.044 C 
ATOM      5  C   LIG    1       -3.725   1.556  -0.465  0.00  0.00    -0.045 A 
ATOM      6  C   LIG    1       -2.900   1.226  -1.566  0.00  0.00    -0.021 A 
ATOM      7  C   LIG    1       -2.196   2.316  -2.337  0.00  0.00    +0.046 C 
ATOM      8  C   LIG    1       -2.807  -0.136  -1.943  0.00  0.00    +0.112 A 
ATOM      9  C   LIG    1       -3.494  -1.135  -1.232  0.00  0.00    +0.034 A 
ATOM     10  C   LIG    1       -4.287  -0.806  -0.130  0.00  0.00    -0.024 A 
ATOM     11  C   LIG    1       -4.389   0.538   0.245  0.00  0.00    +0.009 A 
BRANCH  10  12
ATOM     12  C   LIG    1       -5.008  -1.876   0.653  0.00  0.00    +0.178 C 
BRANCH  12  13
ATOM     13  N   LIG    1       -4.285  -2.221   1.869  0.00  0.00    -0.267 N 
ATOM     14  N   LIG    1       -4.616  -1.642   3.043  0.00  0.00    -0.179 NA
ATOM     15  C   LIG    1       -3.778  -2.204   3.918  0.00  0.00    +0.134 A 
ATOM     16  C   LIG    1       -2.922  -3.143   3.316  0.00  0.00    +0.041 A 
ATOM     17  C   LIG    1       -3.278  -3.139   1.988  0.00  0.00    +0.108 A 
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   1   8
BRANCH   1  18
ATOM     18  N   LIG    1       -0.294  -0.511  -2.708  0.00  0.00    -0.179 N 
ATOM     19  H   LIG    1       -0.207  -0.223  -1.737  0.00  0.00    +0.177 HD
ATOM     20  C   LIG    1        0.871  -0.789  -3.428  0.00  0.00    +0.298 C 
ATOM     21  O   LIG    1        0.883  -1.162  -4.591  0.00  0.00    -0.265 OA
BRANCH  20  22
ATOM     22  C   LIG    1        2.057  -0.577  -2.628  0.00  0.00    +0.192 A 
ATOM     23  O   LIG    1        1.925  -0.151  -1.329  0.00  0.00    -0.450 OA
ATOM     24  C   LIG    1        3.180  -0.036  -0.814  0.00  0.00    +0.138 A 
ATOM     25  C   LIG    1        4.125  -0.383  -1.764  0.00  0.00    +0.021 A 
ATOM     26  C   LIG    1        5.475  -0.327  -1.400  0.00  0.00    +0.013 A 
ATOM     27  C   LIG    1        5.801   0.082  -0.091  0.00  0.00    +0.024 A 
ATOM     28  C   LIG    1        4.838   0.451   0.874  0.00  0.00    +0.033 A 
ATOM     29  C   LIG    1        3.485   0.371   0.487  0.00  0.00    +0.070 A 
ATOM     30  C   LIG    1        3.398  -0.730  -2.931  0.00  0.00    +0.063 A 
BRANCH  28  31
ATOM     31  N   LIG    1        5.210   0.835   2.172  0.00  0.00    -0.336 N 
ATOM     32  C   LIG    1        6.591   1.249   2.421  0.00  0.00    +0.129 C 
ATOM     33  C   LIG    1        4.207   1.423   3.059  0.00  0.00    +0.129 C 
ENDBRANCH  28  31
ENDBRANCH  20  22
ENDBRANCH   1  18
TORSDOF 6