REMARK  Name = BDB061112
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.639   0.754   2.170  0.00  0.00    -0.347 N 
ATOM      2  C   LIG    1       -0.627   0.252   1.375  0.00  0.00    +0.049 A 
ATOM      3  C   LIG    1        0.579   0.642   1.961  0.00  0.00    +0.000 A 
ATOM      4  C   LIG    1        1.790   0.263   1.346  0.00  0.00    +0.020 A 
ATOM      5  C   LIG    1        1.789  -0.506   0.165  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1        0.553  -0.864  -0.395  0.00  0.00    +0.012 A 
ATOM      7  C   LIG    1        0.262   1.387   3.129  0.00  0.00    +0.027 A 
ATOM      8  C   LIG    1       -0.666  -0.500   0.193  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1       -1.108   1.438   3.235  0.00  0.00    +0.087 A 
ENDROOT
BRANCH   5  10
ATOM     10  C   LIG    1        3.057  -0.887  -0.461  0.00  0.00    +0.085 A 
ATOM     11  C   LIG    1        3.345  -2.195  -0.887  0.00  0.00    +0.045 A 
ATOM     12  C   LIG    1        4.590  -2.396  -1.471  0.00  0.00    +0.144 A 
ATOM     13  N   LIG    1        4.696  -3.715  -1.820  0.00  0.00    -0.346 N 
ATOM     14  H   LIG    1        5.510  -4.116  -2.264  0.00  0.00    +0.167 HD
ATOM     15  C   LIG    1        3.551  -4.380  -1.462  0.00  0.00    +0.085 A 
ATOM     16  N   LIG    1        5.550  -1.482  -1.671  0.00  0.00    -0.194 NA
ATOM     17  C   LIG    1        5.158  -0.278  -1.205  0.00  0.00    +0.272 A 
ATOM     18  C   LIG    1        2.700  -3.467  -0.877  0.00  0.00    +0.031 A 
ATOM     19  N   LIG    1        3.997   0.082  -0.616  0.00  0.00    -0.211 NA
BRANCH  17  20
ATOM     20  S   LIG    1        6.354   1.034  -1.412  0.00  0.00    +0.029 S 
ATOM     21  O   LIG    1        7.475   0.775  -0.521  0.00  0.00    -0.167 OA
ATOM     22  O   LIG    1        6.563   1.244  -2.836  0.00  0.00    -0.167 OA
ATOM     23  C   LIG    1        5.532   2.480  -0.798  0.00  0.00    +0.204 C 
ENDBRANCH  17  20
ENDBRANCH   5  10
BRANCH   1  24
ATOM     24  C   LIG    1       -3.066   0.589   1.933  0.00  0.00    +0.123 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -3.612   1.671   1.002  0.00  0.00    +0.037 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -5.127   1.555   0.801  0.00  0.00    +0.085 C 
BRANCH  26  28
ATOM     27  C   LIG    1       -7.018   0.133   0.360  0.00  0.00    +0.104 C 
ATOM     28  N   LIG    1       -5.559   0.254   0.265  0.00  0.00    -0.308 NA
ATOM     29  C   LIG    1       -5.145   0.072  -1.129  0.00  0.00    +0.104 C 
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH   1  24
TORSDOF 6