REMARK  Name = BDB006862
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.066  -0.382  -0.473  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1        0.154  -1.425  -0.639  0.00  0.00    -0.269 N 
ATOM      3  C   LIG    1       -1.167  -1.293  -1.107  0.00  0.00    +0.042 A 
ATOM      4  C   LIG    1       -1.800  -2.540  -1.147  0.00  0.00    -0.019 A 
ATOM      5  C   LIG    1       -3.121  -2.663  -1.569  0.00  0.00    +0.008 A 
ATOM      6  C   LIG    1       -3.811  -1.514  -1.955  0.00  0.00    +0.028 A 
ATOM      7  C   LIG    1       -3.166  -0.268  -1.918  0.00  0.00    +0.095 A 
ATOM      8  C   LIG    1       -0.870  -3.645  -0.706  0.00  0.00    +0.008 C 
ATOM      9  C   LIG    1       -1.421  -4.393   0.513  0.00  0.00    +0.017 C 
ATOM     10  C   LIG    1       -0.591  -4.623  -1.853  0.00  0.00    +0.017 C 
ATOM     11  C   LIG    1       -1.836  -0.146  -1.499  0.00  0.00    +0.051 A 
ATOM     12  C   LIG    1        0.406  -2.845  -0.338  0.00  0.00    +0.124 C 
ATOM     13  O   LIG    1        0.801   0.793  -0.728  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   7  14
ATOM     14  S   LIG    1       -4.053   1.195  -2.401  0.00  0.00    +0.025 S 
ATOM     15  O   LIG    1       -5.463   0.848  -2.468  0.00  0.00    -0.164 OA
ATOM     16  O   LIG    1       -3.374   1.727  -3.568  0.00  0.00    -0.164 OA
BRANCH  14  17
ATOM     17  C   LIG    1       -3.889   2.371  -1.076  0.00  0.00    +0.094 A 
ATOM     18  C   LIG    1       -2.970   3.417  -1.183  0.00  0.00    +0.027 A 
ATOM     19  C   LIG    1       -2.854   4.335  -0.139  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1       -3.660   4.211   0.994  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1       -4.588   3.172   1.088  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -4.709   2.248   0.051  0.00  0.00    +0.027 A 
ENDBRANCH  14  17
ENDBRANCH   7  14
BRANCH   1  23
ATOM     23  C   LIG    1        2.454  -0.822   0.051  0.00  0.00    +0.181 C 
BRANCH  23  30
ATOM     24  C   LIG    1        3.528   3.036   3.029  0.00  0.00    +0.025 C 
ATOM     25  C   LIG    1        3.860   2.336   1.709  0.00  0.00    +0.065 C 
ATOM     26  N   LIG    1        5.308   2.057   1.629  0.00  0.00    -0.311 NA
ATOM     27  H   LIG    1        5.811   2.485   2.403  0.00  0.00    +0.122 HD
ATOM     28  C   LIG    1        5.590   0.625   1.558  0.00  0.00    +0.096 C 
ATOM     29  C   LIG    1        4.755  -0.140   0.500  0.00  0.00    +0.100 C 
ATOM     30  N   LIG    1        3.356   0.304   0.352  0.00  0.00    -0.291 NA
ATOM     31  C   LIG    1        2.933   1.099   1.512  0.00  0.00    +0.103 C 
ENDBRANCH  23  30
ENDBRANCH   1  23
TORSDOF 4