REMARK  Name = BDB012268
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.618  -0.138   3.404  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1       -1.871  -0.401   2.234  0.00  0.00    +0.214 C 
ATOM      3  N   LIG    1       -1.001  -0.141   1.194  0.00  0.00    -0.312 N 
ATOM      4  H   LIG    1       -1.209  -0.525   0.282  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.309   0.459   1.421  0.00  0.00    +0.073 C 
ATOM      6  C   LIG    1        0.827   1.124   0.134  0.00  0.00    +0.023 C 
ATOM      7  C   LIG    1        1.695   0.172  -0.688  0.00  0.00    +0.015 C 
ATOM      8  C   LIG    1        2.942  -0.294   0.089  0.00  0.00    +0.077 C 
ATOM      9  C   LIG    1        2.729  -0.280   1.613  0.00  0.00    +0.015 C 
ATOM     10  C   LIG    1        1.284  -0.595   1.978  0.00  0.00    +0.023 C 
BRANCH   8  11
ATOM     11  C   LIG    1        4.139   0.519  -0.265  0.00  0.00    +0.221 A 
ATOM     12  O   LIG    1        5.308  -0.154  -0.498  0.00  0.00    -0.420 OA
ATOM     13  C   LIG    1        6.172   0.876  -0.776  0.00  0.00    +0.248 A 
ATOM     14  N   LIG    1        5.583   2.055  -0.719  0.00  0.00    -0.107 NA
ATOM     15  N   LIG    1        4.266   1.823  -0.384  0.00  0.00    -0.112 NA
BRANCH  13  16
ATOM     16  C   LIG    1        7.554   0.531  -1.084  0.00  0.00    +0.038 A 
ATOM     17  C   LIG    1        8.473   1.550  -1.381  0.00  0.00    +0.013 A 
ATOM     18  C   LIG    1        9.805   1.249  -1.679  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1       10.235  -0.076  -1.684  0.00  0.00    +0.000 A 
ATOM     20  C   LIG    1        9.336  -1.099  -1.391  0.00  0.00    +0.001 A 
ATOM     21  C   LIG    1        8.004  -0.798  -1.093  0.00  0.00    +0.013 A 
ENDBRANCH  13  16
ENDBRANCH   8  11
ENDBRANCH   3   5
BRANCH   2  22
ATOM     22  C   LIG    1       -3.134  -1.111   1.789  0.00  0.00    +0.107 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -4.298  -0.908   2.753  0.00  0.00    +0.085 C 
BRANCH  23  24
ATOM     24  S   LIG    1       -5.042   0.752   2.620  0.00  0.00    -0.105 S 
BRANCH  24  25
ATOM     25  C   LIG    1       -6.001   0.619   1.153  0.00  0.00    +0.104 A 
ATOM     26  N   LIG    1       -6.085  -0.556   0.450  0.00  0.00    -0.223 NA
ATOM     27  C   LIG    1       -6.825  -0.579  -0.615  0.00  0.00    +0.141 A 
ATOM     28  N   LIG    1       -7.533   0.509  -1.104  0.00  0.00    -0.268 N 
ATOM     29  C   LIG    1       -8.302   0.406  -2.258  0.00  0.00    +0.096 A 
ATOM     30  C   LIG    1       -8.393  -0.740  -2.943  0.00  0.00    +0.018 A 
ATOM     31  C   LIG    1       -7.685  -1.906  -2.487  0.00  0.00    +0.005 A 
ATOM     32  C   LIG    1       -7.471   1.718  -0.434  0.00  0.00    +0.259 A 
ATOM     33  O   LIG    1       -8.046   2.752  -0.772  0.00  0.00    -0.267 OA
ATOM     34  C   LIG    1       -6.932  -1.853  -1.381  0.00  0.00    +0.047 A 
ATOM     35  C   LIG    1       -6.639   1.734   0.777  0.00  0.00    +0.105 A 
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH   2  22
TORSDOF 7