REMARK  Name = BDB051852
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.431  -0.475   1.851  0.00  0.00    +0.153 C 
ATOM      2  N   LIG    1       -0.338  -1.102   0.557  0.00  0.00    -0.305 N 
ATOM      3  C   LIG    1       -1.193  -0.931  -0.512  0.00  0.00    +0.165 A 
ATOM      4  N   LIG    1       -0.677  -1.554  -1.557  0.00  0.00    -0.128 NA
ATOM      5  N   LIG    1        0.476  -2.187  -1.165  0.00  0.00    -0.122 NA
ATOM      6  C   LIG    1        0.661  -1.917   0.103  0.00  0.00    +0.192 A 
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -2.433  -0.159  -0.516  0.00  0.00    +0.021 A 
ATOM      8  C   LIG    1       -3.429  -0.366   0.450  0.00  0.00    +0.034 A 
ATOM      9  C   LIG    1       -4.620   0.365   0.426  0.00  0.00    +0.025 A 
ATOM     10  C   LIG    1       -4.769   1.377  -0.525  0.00  0.00    +0.023 A 
ATOM     11  C   LIG    1       -3.800   1.577  -1.509  0.00  0.00    +0.002 A 
ATOM     12  C   LIG    1       -2.642   0.800  -1.513  0.00  0.00    +0.012 A 
BRANCH   9  13
ATOM     13  N   LIG    1       -5.546   0.237   1.470  0.00  0.00    -0.358 N 
ATOM     14  H   LIG    1       -5.565  -0.689   1.888  0.00  0.00    +0.142 HD
ATOM     15  H   LIG    1       -6.479   0.557   1.225  0.00  0.00    +0.142 HD
ENDBRANCH   9  13
ENDBRANCH   3   7
BRANCH   6  16
ATOM     16  S   LIG    1        1.985  -2.456   1.074  0.00  0.00    -0.078 S 
BRANCH  16  17
ATOM     17  C   LIG    1        3.281  -2.656  -0.184  0.00  0.00    +0.157 C 
BRANCH  17  18
ATOM     18  C   LIG    1        3.582  -1.417  -1.008  0.00  0.00    +0.173 C 
ATOM     19  O   LIG    1        3.978  -1.495  -2.171  0.00  0.00    -0.291 OA
BRANCH  18  20
ATOM     20  C   LIG    1        3.486  -0.065  -0.406  0.00  0.00    +0.018 A 
ATOM     21  C   LIG    1        2.800   0.928  -1.112  0.00  0.00    +0.011 A 
ATOM     22  C   LIG    1        2.675   2.205  -0.567  0.00  0.00    +0.001 A 
ATOM     23  C   LIG    1        3.244   2.491   0.675  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1        3.945   1.505   1.371  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1        4.072   0.224   0.831  0.00  0.00    +0.011 A 
ENDBRANCH  18  20
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   6  16
TORSDOF 6