REMARK  Name = BDB060948
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.395  -1.885   0.945  0.00  0.00    +0.086 A 
ATOM      2  C   LIG    1       -0.824  -1.601   0.302  0.00  0.00    +0.073 A 
ATOM      3  C   LIG    1       -2.018  -2.162   0.756  0.00  0.00    +0.026 A 
ATOM      4  C   LIG    1       -1.998  -3.034   1.845  0.00  0.00    +0.002 A 
ATOM      5  C   LIG    1       -0.791  -3.340   2.477  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1        0.403  -2.772   2.024  0.00  0.00    +0.029 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1        2.034  -0.293   1.130  0.00  0.00    +0.123 C 
ATOM      8  N   LIG    1        1.596  -1.321   0.467  0.00  0.00    -0.253 NA
BRANCH   7  11
ATOM      9  C   LIG    1        5.162   0.662  -0.762  0.00  0.00    +0.121 A 
ATOM     10  C   LIG    1        4.001  -0.011  -0.374  0.00  0.00    +0.058 A 
ATOM     11  C   LIG    1        3.270   0.416   0.740  0.00  0.00    +0.038 A 
ATOM     12  C   LIG    1        3.707   1.522   1.472  0.00  0.00    +0.126 A 
ATOM     13  C   LIG    1        4.865   2.199   1.091  0.00  0.00    +0.049 A 
ATOM     14  C   LIG    1        5.591   1.769  -0.026  0.00  0.00    +0.049 A 
BRANCH   9  16
ATOM     15  C   LIG    1        6.951   0.810  -2.324  0.00  0.00    +0.277 C 
ATOM     16  O   LIG    1        5.782   0.144  -1.866  0.00  0.00    -0.495 OA
ENDBRANCH   9  16
BRANCH  12  17
ATOM     17  O   LIG    1        3.006   1.942   2.567  0.00  0.00    -0.506 OA
ATOM     18  H   LIG    1        3.373   2.785   2.881  0.00  0.00    +0.292 HD
ENDBRANCH  12  17
ENDBRANCH   7  11
ENDBRANCH   1   8
BRANCH   2  19
ATOM     19  N   LIG    1       -0.822  -0.674  -0.792  0.00  0.00    -0.214 N 
ATOM     20  H   LIG    1        0.082  -0.658  -1.275  0.00  0.00    +0.174 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -1.256   0.922  -0.429  0.00  0.00    +0.072 S 
ATOM     22  O   LIG    1       -0.974   1.211   0.961  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1       -0.712   1.748  -1.488  0.00  0.00    -0.150 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -3.017   0.893  -0.657  0.00  0.00    +0.109 A 
ATOM     25  C   LIG    1       -3.867   1.039   0.442  0.00  0.00    +0.029 A 
ATOM     26  C   LIG    1       -5.249   1.020   0.247  0.00  0.00    +0.005 A 
ATOM     27  C   LIG    1       -5.784   0.854  -1.038  0.00  0.00    -0.050 A 
ATOM     28  C   LIG    1       -7.271   0.870  -1.246  0.00  0.00    +0.044 C 
ATOM     29  C   LIG    1       -4.918   0.734  -2.133  0.00  0.00    +0.005 A 
ATOM     30  C   LIG    1       -3.535   0.751  -1.947  0.00  0.00    +0.029 A 
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   2  19
TORSDOF 7