REMARK  Name = BDB052577
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.229   1.110   0.109  0.00  0.00    +0.218 A 
ATOM      2  N   LIG    1       -0.558   0.095   0.466  0.00  0.00    -0.207 NA
ATOM      3  C   LIG    1       -0.189  -1.147   0.090  0.00  0.00    +0.118 A 
ATOM      4  C   LIG    1        0.968  -1.384  -0.629  0.00  0.00    +0.130 A 
ATOM      5  C   LIG    1        1.751  -0.278  -0.936  0.00  0.00    +0.139 A 
ATOM      6  N   LIG    1        1.360   0.963  -0.584  0.00  0.00    -0.199 NA
ENDROOT
BRANCH   1   7
ATOM      7  N   LIG    1       -0.101   2.408   0.447  0.00  0.00    -0.313 N 
ATOM      8  H   LIG    1        0.454   3.027  -0.132  0.00  0.00    +0.149 HD
BRANCH   7   9
ATOM      9  C   LIG    1       -1.509   2.736   0.578  0.00  0.00    +0.104 C 
BRANCH   9  10
ATOM     10  C   LIG    1       -2.254   2.735  -0.760  0.00  0.00    +0.018 C 
BRANCH  10  12
ATOM     11  C   LIG    1       -2.577   3.836  -3.004  0.00  0.00    +0.004 C 
ATOM     12  C   LIG    1       -1.760   3.819  -1.721  0.00  0.00    -0.002 C 
ENDBRANCH  10  12
ENDBRANCH   9  10
ENDBRANCH   7   9
ENDBRANCH   1   7
BRANCH   4  13
ATOM     13  C   LIG    1        1.335  -2.727  -1.084  0.00  0.00    +0.343 C 
ATOM     14  O   LIG    1        0.640  -3.505  -1.708  0.00  0.00    -0.245 OA
BRANCH  13  15
ATOM     15  O   LIG    1        2.592  -3.049  -0.713  0.00  0.00    -0.477 OA
ATOM     16  H   LIG    1        2.694  -3.974  -1.028  0.00  0.00    +0.295 HD
ENDBRANCH  13  15
ENDBRANCH   4  13
BRANCH   5  17
ATOM     17  N   LIG    1        2.918  -0.421  -1.714  0.00  0.00    -0.324 N 
ATOM     18  H   LIG    1        3.430  -1.242  -1.381  0.00  0.00    +0.148 HD
BRANCH  17  19
ATOM     19  C   LIG    1        3.806   0.734  -1.807  0.00  0.00    +0.138 C 
BRANCH  19  20
ATOM     20  C   LIG    1        4.821   0.722  -0.686  0.00  0.00    -0.030 A 
ATOM     21  C   LIG    1        4.571   1.407   0.512  0.00  0.00    +0.005 A 
ATOM     22  C   LIG    1        5.497   1.372   1.555  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1        6.680   0.649   1.415  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1        6.938  -0.042   0.232  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1        6.011  -0.010  -0.812  0.00  0.00    +0.005 A 
ENDBRANCH  19  20
ENDBRANCH  17  19
ENDBRANCH   5  17
BRANCH   3  26
ATOM     26  S   LIG    1       -1.253  -2.467   0.675  0.00  0.00    -0.100 S 
BRANCH  26  27
ATOM     27  C   LIG    1       -2.776  -1.534   1.032  0.00  0.00    +0.111 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -3.898  -2.454   1.447  0.00  0.00    -0.037 A 
ATOM     29  C   LIG    1       -4.116  -2.747   2.801  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1       -5.149  -3.605   3.183  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -5.970  -4.183   2.217  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -5.757  -3.908   0.868  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -4.725  -3.050   0.483  0.00  0.00    +0.004 A 
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH   3  26
TORSDOF 12