REMARK  Name = BDB033587
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.225   0.090  -1.251  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1        0.790   0.121  -0.260  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        0.955   1.467   0.002  0.00  0.00    +0.176 A 
ATOM      4  C   LIG    1        1.860   1.984   0.919  0.00  0.00    +0.096 A 
ATOM      5  C   LIG    1        2.643   1.042   1.600  0.00  0.00    +0.141 A 
ATOM      6  C   LIG    1        2.493  -0.345   1.400  0.00  0.00    +0.038 A 
ATOM      7  C   LIG    1        3.342  -1.319   2.176  0.00  0.00    +0.046 C 
ATOM      8  C   LIG    1        2.811  -2.739   2.047  0.00  0.00    +0.046 C 
ATOM      9  C   LIG    1        2.449  -2.998   0.597  0.00  0.00    +0.229 C 
ATOM     10  O   LIG    1        1.380  -2.147   0.172  0.00  0.00    -0.491 OA
ATOM     11  O   LIG    1        0.096   2.183  -0.770  0.00  0.00    -0.353 OA
ATOM     12  C   LIG    1        1.576  -0.814   0.438  0.00  0.00    +0.141 A 
ATOM     13  N   LIG    1       -0.651   1.320  -1.554  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   1  14
ATOM     14  N   LIG    1       -0.714  -1.082  -1.810  0.00  0.00    -0.196 N 
ATOM     15  H   LIG    1       -0.430  -1.963  -1.385  0.00  0.00    +0.175 HD
BRANCH  14  16
ATOM     16  S   LIG    1       -2.115  -1.184  -2.714  0.00  0.00    +0.081 S 
ATOM     17  O   LIG    1       -2.424  -2.600  -2.812  0.00  0.00    -0.150 OA
ATOM     18  O   LIG    1       -1.904  -0.403  -3.915  0.00  0.00    -0.150 OA
BRANCH  16  20
ATOM     19  C   LIG    1       -4.250   0.504  -2.185  0.00  0.00    +0.150 A 
ATOM     20  C   LIG    1       -3.367  -0.461  -1.692  0.00  0.00    +0.191 A 
ATOM     21  C   LIG    1       -3.488  -0.880  -0.358  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -4.436  -0.292   0.487  0.00  0.00    +0.048 A 
ATOM     23  C   LIG    1       -5.308   0.673  -0.009  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1       -5.227   1.056  -1.347  0.00  0.00    +0.048 A 
BRANCH  19  26
ATOM     25  C   LIG    1       -3.731   2.158  -3.708  0.00  0.00    +0.277 C 
ATOM     26  O   LIG    1       -4.278   0.853  -3.507  0.00  0.00    -0.493 OA
ENDBRANCH  19  26
BRANCH  21  27
ATOM     27  O   LIG    1       -2.644  -1.828   0.165  0.00  0.00    -0.493 OA
ATOM     28  C   LIG    1       -3.341  -3.053   0.408  0.00  0.00    +0.277 C 
ENDBRANCH  21  27
ENDBRANCH  16  20
ENDBRANCH  14  16
ENDBRANCH   1  14
BRANCH   5  29
ATOM     29  O   LIG    1        3.542   1.474   2.553  0.00  0.00    -0.432 OA
BRANCH  29  30
ATOM     30  C   LIG    1        4.597   2.208   2.186  0.00  0.00    +0.262 A 
ATOM     31  S   LIG    1        5.660   2.850   3.371  0.00  0.00    -0.037 S 
ATOM     32  C   LIG    1        6.609   3.548   2.125  0.00  0.00    +0.070 A 
ATOM     33  C   LIG    1        6.059   3.241   0.899  0.00  0.00    +0.122 A 
ATOM     34  N   LIG    1        4.913   2.473   0.936  0.00  0.00    -0.214 NA
ENDBRANCH  29  30
ENDBRANCH   5  29
TORSDOF 7