REMARK  Name = BDB012129
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.970  -1.175  -0.422  0.00  0.00    +0.072 A 
ATOM      2  C   LIG    1       -0.886  -0.699  -1.145  0.00  0.00    -0.010 A 
ATOM      3  C   LIG    1       -1.016   0.282  -2.270  0.00  0.00    +0.047 C 
ATOM      4  C   LIG    1        0.364  -1.287  -0.692  0.00  0.00    +0.051 A 
ATOM      5  C   LIG    1        0.145  -2.234   0.299  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1        1.150  -3.095   0.997  0.00  0.00    +0.052 C 
ATOM      7  S   LIG    1       -1.500  -2.354   0.725  0.00  0.00    -0.078 S 
ENDROOT
BRANCH   4   8
ATOM      8  C   LIG    1        1.712  -0.990  -1.190  0.00  0.00    +0.245 C 
ATOM      9  N   LIG    1        1.964   0.354  -1.339  0.00  0.00    -0.307 N 
ATOM     10  H   LIG    1        1.258   1.017  -1.059  0.00  0.00    +0.149 HD
ATOM     11  O   LIG    1        2.549  -1.861  -1.392  0.00  0.00    -0.270 OA
BRANCH   9  12
ATOM     12  C   LIG    1        3.252   0.851  -1.769  0.00  0.00    +0.145 C 
BRANCH  12  13
ATOM     13  C   LIG    1        4.280   0.921  -0.668  0.00  0.00    +0.037 A 
ATOM     14  C   LIG    1        5.685   0.906  -1.216  0.00  0.00    +0.254 A 
ATOM     15  O   LIG    1        5.917   0.948  -2.421  0.00  0.00    -0.268 OA
ATOM     16  N   LIG    1        6.708   0.871  -0.304  0.00  0.00    -0.326 N 
ATOM     17  H   LIG    1        7.638   0.843  -0.703  0.00  0.00    +0.169 HD
ATOM     18  C   LIG    1        6.538   0.885   1.055  0.00  0.00    +0.016 A 
ATOM     19  C   LIG    1        7.773   0.832   1.899  0.00  0.00    +0.063 C 
ATOM     20  C   LIG    1        5.295   0.947   1.551  0.00  0.00    +0.024 A 
ATOM     21  C   LIG    1        4.128   0.988   0.677  0.00  0.00    -0.039 A 
ATOM     22  C   LIG    1        2.822   1.124   1.411  0.00  0.00    +0.044 C 
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   4   8
BRANCH   1  23
ATOM     23  N   LIG    1       -3.277  -0.790  -0.599  0.00  0.00    -0.321 N 
BRANCH  23  24
ATOM     24  C   LIG    1       -3.842   0.067   0.475  0.00  0.00    +0.078 C 
ATOM     25  C   LIG    1       -4.966  -0.577   1.288  0.00  0.00    +0.050 C 
ATOM     26  C   LIG    1       -5.472   0.412   2.330  0.00  0.00    +0.161 C 
ATOM     27  O   LIG    1       -5.906   1.620   1.706  0.00  0.00    -0.380 OA
ATOM     28  C   LIG    1       -4.848   2.289   1.020  0.00  0.00    +0.161 C 
ATOM     29  C   LIG    1       -4.287   1.418  -0.095  0.00  0.00    +0.050 C 
ENDBRANCH  23  24
BRANCH  23  31
ATOM     30  C   LIG    1       -5.121  -1.129  -2.230  0.00  0.00    +0.024 C 
ATOM     31  C   LIG    1       -4.127  -1.783  -1.285  0.00  0.00    +0.102 C 
ENDBRANCH  23  31
ENDBRANCH   1  23
TORSDOF 6