REMARK  Name = BDB041460
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.269   0.225   1.163  0.00  0.00    +0.263 C 
ATOM      2  N   LIG    1        0.265  -0.670   2.097  0.00  0.00    -0.181 N 
ATOM      3  H   LIG    1       -0.209  -1.537   2.325  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        0.396   1.060   0.569  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1       -3.593   0.514  -0.611  0.00  0.00    +0.126 A 
ATOM      6  C   LIG    1       -4.458  -0.155   0.272  0.00  0.00    +0.016 A 
ATOM      7  C   LIG    1       -3.949  -0.676   1.475  0.00  0.00    +0.010 A 
ATOM      8  C   LIG    1       -2.595  -0.556   1.790  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1       -1.729   0.086   0.901  0.00  0.00    +0.042 A 
ATOM     10  C   LIG    1       -2.235   0.624  -0.294  0.00  0.00    +0.059 A 
BRANCH   5  12
ATOM     11  C   LIG    1       -3.352   1.804  -2.606  0.00  0.00    +0.277 C 
ATOM     12  O   LIG    1       -4.169   1.014  -1.748  0.00  0.00    -0.495 OA
ENDBRANCH   5  12
BRANCH   6  13
ATOM     13  C   LIG    1       -5.936  -0.292  -0.018  0.00  0.00    +0.182 C 
BRANCH  13  14
ATOM     14  N   LIG    1       -6.712   0.703   0.710  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1       -7.300   0.377   1.883  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1       -7.923   1.502   2.244  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1       -7.751   2.537   1.308  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1       -6.968   1.988   0.320  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   2  19
ATOM     19  S   LIG    1        1.882  -0.753   2.491  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1        2.048  -1.970   3.261  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1        2.274   0.521   3.054  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1        2.703  -0.984   0.939  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1        2.395  -2.083   0.136  0.00  0.00    +0.147 A 
ATOM     24  C   LIG    1        3.067  -2.227  -1.079  0.00  0.00    +0.048 A 
ATOM     25  C   LIG    1        4.048  -1.304  -1.469  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1        4.380  -0.201  -0.667  0.00  0.00    -0.040 A 
ATOM     27  C   LIG    1        3.683  -0.059   0.547  0.00  0.00    +0.036 A 
BRANCH  26  28
ATOM     28  C   LIG    1        5.444   0.836  -1.072  0.00  0.00    -0.013 C 
ATOM     29  C   LIG    1        4.788   2.228  -1.195  0.00  0.00    +0.015 C 
ATOM     30  C   LIG    1        6.553   0.889   0.001  0.00  0.00    +0.015 C 
ATOM     31  C   LIG    1        6.129   0.532  -2.423  0.00  0.00    +0.015 C 
ENDBRANCH  26  28
BRANCH  23  32
ATOM     32  O   LIG    1        1.398  -2.933   0.533  0.00  0.00    -0.493 OA
ATOM     33  C   LIG    1        1.637  -4.309   0.243  0.00  0.00    +0.277 C 
ENDBRANCH  23  32
ENDBRANCH  19  22
ENDBRANCH   2  19
TORSDOF 8