REMARK  Name = BDB012113
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.630  -0.664  -0.264  0.00  0.00    +0.019 A 
ATOM      2  C   LIG    1        0.362  -0.046  -1.020  0.00  0.00    -0.024 A 
ATOM      3  C   LIG    1        0.262   0.224  -2.493  0.00  0.00    +0.046 C 
ATOM      4  C   LIG    1        1.520   0.316  -0.215  0.00  0.00    +0.047 A 
ATOM      5  C   LIG    1        1.327  -0.052   1.105  0.00  0.00    +0.059 A 
ATOM      6  S   LIG    1       -0.185  -0.779   1.389  0.00  0.00    -0.096 S 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1        2.745   0.950  -0.726  0.00  0.00    +0.245 C 
ATOM      8  N   LIG    1        3.481   1.645   0.204  0.00  0.00    -0.307 N 
ATOM      9  H   LIG    1        3.176   1.705   1.165  0.00  0.00    +0.149 HD
ATOM     10  O   LIG    1        3.078   0.876  -1.905  0.00  0.00    -0.270 OA
BRANCH   8  11
ATOM     11  C   LIG    1        4.761   2.242  -0.101  0.00  0.00    +0.145 C 
BRANCH  11  12
ATOM     12  C   LIG    1        5.851   1.333   0.383  0.00  0.00    +0.037 A 
ATOM     13  C   LIG    1        6.033   1.319   1.873  0.00  0.00    +0.254 A 
ATOM     14  O   LIG    1        5.298   1.956   2.623  0.00  0.00    -0.268 OA
ATOM     15  N   LIG    1        7.054   0.545   2.363  0.00  0.00    -0.326 N 
ATOM     16  H   LIG    1        7.159   0.551   3.370  0.00  0.00    +0.169 HD
ATOM     17  C   LIG    1        7.886  -0.223   1.588  0.00  0.00    +0.016 A 
ATOM     18  C   LIG    1        8.937  -1.020   2.295  0.00  0.00    +0.063 C 
ATOM     19  C   LIG    1        7.716  -0.228   0.258  0.00  0.00    +0.024 A 
ATOM     20  C   LIG    1        6.676   0.574  -0.374  0.00  0.00    -0.039 A 
ATOM     21  C   LIG    1        6.625   0.455  -1.872  0.00  0.00    +0.044 C 
ENDBRANCH  11  12
ENDBRANCH   8  11
ENDBRANCH   4   7
BRANCH   1  24
ATOM     22  C   LIG    1       -2.974  -3.168  -1.911  0.00  0.00    +0.035 C 
ATOM     23  C   LIG    1       -1.860  -2.344  -1.355  0.00  0.00    -0.025 C 
ATOM     24  C   LIG    1       -1.917  -1.176  -0.672  0.00  0.00    -0.034 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -3.202  -0.410  -0.336  0.00  0.00    +0.020 C 
ATOM     26  C   LIG    1       -4.127  -1.137   0.660  0.00  0.00    +0.010 C 
ATOM     27  C   LIG    1       -5.599  -1.158   0.246  0.00  0.00    +0.019 C 
ATOM     28  C   LIG    1       -6.159   0.170  -0.308  0.00  0.00    +0.056 C 
ATOM     29  C   LIG    1       -5.126   0.977  -1.126  0.00  0.00    +0.019 C 
ATOM     30  C   LIG    1       -3.937   0.131  -1.572  0.00  0.00    +0.010 C 
BRANCH  28  31
ATOM     31  N   LIG    1       -6.838   1.061   0.656  0.00  0.00    -0.305 NA
ATOM     32  C   LIG    1       -6.074   1.336   1.872  0.00  0.00    +0.104 C 
ATOM     33  C   LIG    1       -8.176   0.578   1.004  0.00  0.00    +0.104 C 
ENDBRANCH  28  31
ENDBRANCH  24  25
ENDBRANCH   1  24
TORSDOF 6