REMARK  Name = BDB025379
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.892  -0.854   0.920  0.00  0.00    +0.257 C 
ATOM      2  N   LIG    1        0.434  -0.643   0.459  0.00  0.00    -0.185 N 
ATOM      3  C   LIG    1        0.976   0.123  -0.597  0.00  0.00    +0.126 A 
ATOM      4  C   LIG    1        2.343   0.050  -0.459  0.00  0.00    +0.018 A 
ATOM      5  C   LIG    1        3.461   0.665  -1.220  0.00  0.00    +0.057 C 
ATOM      6  C   LIG    1        4.743   0.651  -0.365  0.00  0.00    +0.114 C 
ATOM      7  N   LIG    1        4.992  -0.720   0.172  0.00  0.00    -0.175 NA
ATOM      8  C   LIG    1        3.935  -1.246   1.094  0.00  0.00    +0.166 C 
ATOM      9  C   LIG    1        2.575  -0.839   0.605  0.00  0.00    +0.084 A 
ATOM     10  N   LIG    1        1.444  -1.265   1.159  0.00  0.00    -0.166 NA
ATOM     11  O   LIG    1       -1.103  -1.675   1.813  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  21
ATOM     12  C   LIG    1       -3.590   2.708   0.720  0.00  0.00    +0.031 C 
ATOM     13  C   LIG    1       -4.113   1.264   0.802  0.00  0.00    +0.028 C 
ATOM     14  N   LIG    1       -4.556   0.878  -0.543  0.00  0.00    -0.339 N 
ATOM     15  H   LIG    1       -5.556   0.966  -0.704  0.00  0.00    +0.147 HD
ATOM     16  C   LIG    1       -3.968  -0.182  -1.228  0.00  0.00    +0.031 A 
ATOM     17  C   LIG    1       -2.698  -0.678  -0.880  0.00  0.00    -0.014 A 
ATOM     18  C   LIG    1       -2.136  -1.726  -1.632  0.00  0.00    +0.006 A 
ATOM     19  C   LIG    1       -2.809  -2.251  -2.735  0.00  0.00    +0.000 A 
ATOM     20  C   LIG    1       -4.041  -1.730  -3.107  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1       -1.978  -0.017   0.284  0.00  0.00    +0.113 C 
ATOM     22  C   LIG    1       -4.609  -0.696  -2.363  0.00  0.00    +0.023 A 
ATOM     23  C   LIG    1       -3.038   0.308   1.351  0.00  0.00    +0.043 C 
ATOM     24  C   LIG    1       -5.329   1.239   1.744  0.00  0.00    +0.031 C 
ENDBRANCH   1  21
BRANCH   7  25
ATOM     25  S   LIG    1        6.579  -1.123   0.572  0.00  0.00    +0.029 S 
ATOM     26  O   LIG    1        6.594  -2.499   1.014  0.00  0.00    -0.158 OA
ATOM     27  O   LIG    1        7.434  -0.672  -0.506  0.00  0.00    -0.158 OA
ATOM     28  C   LIG    1        6.911  -0.090   1.988  0.00  0.00    +0.215 C 
ENDBRANCH   7  25
BRANCH   3  29
ATOM     29  N   LIG    1        0.293   0.796  -1.558  0.00  0.00    -0.343 N 
ATOM     30  H   LIG    1        0.821   1.171  -2.346  0.00  0.00    +0.144 HD
ATOM     31  H   LIG    1       -0.611   0.466  -1.897  0.00  0.00    +0.144 HD
ENDBRANCH   3  29
TORSDOF 3