REMARK  Name = BDB038890
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.954   0.011   0.737  0.00  0.00    +0.096 A 
ATOM      2  C   LIG    1        2.050   0.084  -0.130  0.00  0.00    +0.074 A 
ATOM      3  N   LIG    1        2.115   0.024  -1.506  0.00  0.00    -0.352 N 
ATOM      4  H   LIG    1        1.317  -0.102  -2.112  0.00  0.00    +0.166 HD
ATOM      5  C   LIG    1        3.410   0.146  -1.948  0.00  0.00    +0.048 A 
ATOM      6  C   LIG    1        4.218   0.268  -0.820  0.00  0.00    +0.008 A 
ATOM      7  C   LIG    1        5.610   0.402  -0.999  0.00  0.00    +0.010 A 
ATOM      8  C   LIG    1        6.138   0.410  -2.295  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1        5.303   0.286  -3.403  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1        3.920   0.150  -3.252  0.00  0.00    +0.026 A 
ATOM     11  C   LIG    1        3.363   0.217   0.327  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1        3.593   0.273   1.708  0.00  0.00    +0.045 A 
ATOM     13  CA  LIG    1        2.470   0.177   2.514  0.00  0.00    +0.149 A 
ATOM     14  N   LIG    1        1.185   0.044   2.075  0.00  0.00    -0.238 NA
ENDROOT
BRANCH   1  18
ATOM     15  C   LIG    1       -3.125  -0.352  -0.523  0.00  0.00    +0.051 A 
ATOM     16  C   LIG    1       -2.331   0.682  -1.020  0.00  0.00    +0.025 A 
ATOM     17  C   LIG    1       -1.000   0.807  -0.608  0.00  0.00    +0.012 A 
ATOM     18  C   LIG    1       -0.434  -0.110   0.294  0.00  0.00    +0.003 A 
ATOM     19  C   LIG    1       -1.248  -1.147   0.778  0.00  0.00    +0.012 A 
ATOM     20  C   LIG    1       -2.578  -1.276   0.365  0.00  0.00    +0.025 A 
BRANCH  15  22
ATOM     21  C   LIG    1       -4.728  -1.593  -1.907  0.00  0.00    +0.157 C 
ATOM     22  N   LIG    1       -4.477  -0.441  -1.006  0.00  0.00    -0.211 N 
BRANCH  22  23
ATOM     23  S   LIG    1       -5.715  -0.224   0.159  0.00  0.00    +0.042 S 
ATOM     24  O   LIG    1       -5.504  -1.145   1.256  0.00  0.00    -0.155 OA
ATOM     25  O   LIG    1       -6.978  -0.210  -0.552  0.00  0.00    -0.155 OA
ATOM     26  C   LIG    1       -5.405   1.437   0.728  0.00  0.00    +0.218 C 
ENDBRANCH  22  23
ENDBRANCH  15  22
ENDBRANCH   1  18
BRANCH  13  27
ATOM     27  C   LIG    1        2.619   0.221   3.999  0.00  0.00    +0.355 C 
ATOM     28  O   LIG    1        3.675   0.327   4.595  0.00  0.00    -0.243 OA
BRANCH  27  29
ATOM     29  OXT LIG    1        1.405   0.129   4.595  0.00  0.00    -0.476 OA
ATOM     30  HXT LIG    1        0.715   0.057   3.893  0.00  0.00    +0.295 HD
ENDBRANCH  27  29
ENDBRANCH  13  27
TORSDOF 5