REMARK  Name = BDB052146
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -7.046  -1.189  -1.426  0.00  0.00    -0.268 OA
ATOM      2  C   LIG    1       -5.877  -1.011  -1.097  0.00  0.00    +0.253 A 
ATOM      3  C   LIG    1       -5.384   0.322  -0.627  0.00  0.00    +0.030 A 
ATOM      4  C   LIG    1       -6.483   1.349  -0.557  0.00  0.00    +0.110 C 
ATOM      5  S   LIG    1       -6.063   2.816   0.423  0.00  0.00    -0.156 S 
ATOM      6  C   LIG    1       -4.402   3.064  -0.235  0.00  0.00    +0.074 C 
ATOM      7  C   LIG    1       -3.516   1.858   0.070  0.00  0.00    +0.047 C 
ATOM      8  C   LIG    1       -4.077   0.504  -0.322  0.00  0.00    -0.028 A 
ATOM      9  C   LIG    1       -3.143  -0.655  -0.371  0.00  0.00    +0.005 A 
ATOM     10  C   LIG    1       -3.630  -1.895  -0.808  0.00  0.00    +0.050 A 
ATOM     11  C   LIG    1       -2.801  -3.014  -0.891  0.00  0.00    +0.030 A 
ATOM     12  C   LIG    1       -1.464  -2.906  -0.520  0.00  0.00    +0.048 A 
ATOM     13  C   LIG    1       -0.952  -1.693  -0.059  0.00  0.00    +0.122 A 
ATOM     14  C   LIG    1       -1.791  -0.576   0.012  0.00  0.00    +0.056 A 
ATOM     15  N   LIG    1       -4.971  -2.026  -1.164  0.00  0.00    -0.322 N 
ATOM     16  H   LIG    1       -5.334  -2.916  -1.480  0.00  0.00    +0.169 HD
ENDROOT
BRANCH  13  17
ATOM     17  O   LIG    1        0.373  -1.738   0.274  0.00  0.00    -0.489 OA
BRANCH  17  18
ATOM     18  C   LIG    1        0.995  -0.596   0.882  0.00  0.00    +0.176 C 
ATOM     19  C   LIG    1        1.506   0.373  -0.192  0.00  0.00    +0.063 C 
ATOM     20  C   LIG    1        2.663  -0.233  -0.987  0.00  0.00    +0.108 C 
ATOM     21  N   LIG    1        3.732  -0.673  -0.082  0.00  0.00    -0.330 N 
ATOM     22  C   LIG    1        3.281  -1.689   0.884  0.00  0.00    +0.108 C 
ATOM     23  C   LIG    1        2.155  -1.114   1.744  0.00  0.00    +0.063 C 
BRANCH  21  24
ATOM     24  C   LIG    1        4.770   0.184   0.287  0.00  0.00    +0.030 A 
ATOM     25  C   LIG    1        5.914  -0.310   0.940  0.00  0.00    +0.023 A 
ATOM     26  C   LIG    1        6.978   0.519   1.317  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1        6.934   1.878   1.037  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1        5.832   2.398   0.371  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1        4.773   1.558  -0.003  0.00  0.00    +0.023 A 
ENDBRANCH  21  24
ENDBRANCH  17  18
ENDBRANCH  13  17
TORSDOF 3