REMARK  Name = BDB012214
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        1.323  -0.196   0.420  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1        0.430  -0.123  -0.428  0.00  0.00    +0.216 C 
ATOM      3  N   LIG    1       -0.906  -0.258  -0.099  0.00  0.00    -0.298 N 
ATOM      4  C   LIG    1       -1.265  -0.602   1.283  0.00  0.00    +0.126 C 
ATOM      5  C   LIG    1       -2.597  -1.362   1.368  0.00  0.00    +0.125 C 
ATOM      6  N   LIG    1       -3.703  -0.578   0.778  0.00  0.00    -0.311 N 
ATOM      7  C   LIG    1       -3.342   0.273  -0.373  0.00  0.00    +0.125 C 
ATOM      8  C   LIG    1       -2.025  -0.161  -1.045  0.00  0.00    +0.126 C 
ENDROOT
BRANCH   6   9
ATOM      9  C   LIG    1       -4.963  -1.125   0.830  0.00  0.00    +0.138 A 
ATOM     10  C   LIG    1       -6.173  -0.313   0.721  0.00  0.00    +0.031 A 
ATOM     11  C   LIG    1       -7.305  -1.131   0.774  0.00  0.00    +0.041 A 
ATOM     12  C   LIG    1       -8.613  -0.625   0.673  0.00  0.00    +0.017 A 
ATOM     13  C   LIG    1       -8.784   0.754   0.533  0.00  0.00    +0.001 A 
ATOM     14  C   LIG    1       -7.686   1.602   0.502  0.00  0.00    +0.001 A 
ATOM     15  S   LIG    1       -6.785  -2.749   0.986  0.00  0.00    +0.014 S 
ATOM     16  C   LIG    1       -6.388   1.085   0.600  0.00  0.00    +0.012 A 
ATOM     17  N   LIG    1       -5.173  -2.427   1.020  0.00  0.00    -0.194 NA
ENDBRANCH   6   9
BRANCH   2  18
ATOM     18  C   LIG    1        0.758   0.142  -1.892  0.00  0.00    +0.096 C 
BRANCH  18  19
ATOM     19  C   LIG    1        2.261   0.088  -2.183  0.00  0.00    +0.017 C 
BRANCH  19  20
ATOM     20  C   LIG    1        3.028   1.279  -1.597  0.00  0.00    +0.075 C 
BRANCH  20  21
ATOM     21  C   LIG    1        4.253   0.830  -0.833  0.00  0.00    +0.110 A 
ATOM     22  N   LIG    1        4.021   0.188   0.353  0.00  0.00    -0.310 N 
ATOM     23  H   LIG    1        3.063   0.006   0.657  0.00  0.00    +0.170 HD
ATOM     24  C   LIG    1        5.020  -0.298   1.157  0.00  0.00    +0.259 A 
ATOM     25  O   LIG    1        4.802  -0.894   2.204  0.00  0.00    -0.267 OA
ATOM     26  C   LIG    1        6.390  -0.059   0.671  0.00  0.00    +0.065 A 
ATOM     27  C   LIG    1        6.535   0.609  -0.548  0.00  0.00    +0.078 A 
ATOM     28  C   LIG    1        7.825   0.844  -1.030  0.00  0.00    +0.028 A 
ATOM     29  C   LIG    1        8.944   0.419  -0.307  0.00  0.00    +0.002 A 
ATOM     30  C   LIG    1        8.783  -0.247   0.909  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1        7.502  -0.490   1.403  0.00  0.00    +0.015 A 
ATOM     32  N   LIG    1        5.437   1.051  -1.306  0.00  0.00    -0.234 NA
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   2  18
TORSDOF 5