REMARK  Name = BDB041479
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.092   0.261   2.501  0.00  0.00    +0.263 C 
ATOM      2  N   LIG    1        0.002  -0.540   2.159  0.00  0.00    -0.180 N 
ATOM      3  H   LIG    1       -0.466  -0.474   1.256  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        1.513   0.406   3.636  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1        2.314   1.123  -0.997  0.00  0.00    +0.126 A 
ATOM      6  C   LIG    1        2.852   2.403  -0.777  0.00  0.00    +0.016 A 
ATOM      7  C   LIG    1        2.859   2.930   0.527  0.00  0.00    +0.010 A 
ATOM      8  C   LIG    1        2.309   2.211   1.587  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1        1.727   0.962   1.355  0.00  0.00    +0.042 A 
ATOM     10  C   LIG    1        1.735   0.416   0.063  0.00  0.00    +0.059 A 
BRANCH   5  12
ATOM     11  C   LIG    1        2.442  -0.764  -2.427  0.00  0.00    +0.277 C 
ATOM     12  O   LIG    1        2.362   0.652  -2.283  0.00  0.00    -0.495 OA
ENDBRANCH   5  12
BRANCH   6  13
ATOM     13  C   LIG    1        3.463   3.209  -1.899  0.00  0.00    +0.182 C 
BRANCH  13  14
ATOM     14  N   LIG    1        4.914   3.092  -1.910  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1        5.676   4.051  -1.339  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1        6.926   3.643  -1.572  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1        6.972   2.438  -2.296  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1        5.654   2.109  -2.508  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   2  19
ATOM     19  S   LIG    1       -0.932  -1.380   3.271  0.00  0.00    +0.096 S 
ATOM     20  O   LIG    1       -0.236  -2.608   3.591  0.00  0.00    -0.148 OA
ATOM     21  O   LIG    1       -1.409  -0.447   4.271  0.00  0.00    -0.148 OA
BRANCH  19  22
ATOM     22  C   LIG    1       -2.336  -1.804   2.247  0.00  0.00    +0.239 A 
ATOM     23  C   LIG    1       -3.449  -2.415   2.788  0.00  0.00    +0.165 A 
ATOM     24  C   LIG    1       -4.502  -2.662   1.920  0.00  0.00    +0.051 A 
ATOM     25  C   LIG    1       -4.410  -2.257   0.585  0.00  0.00    +0.027 A 
ATOM     26  C   LIG    1       -3.254  -1.618   0.119  0.00  0.00    +0.049 A 
ATOM     27  N   LIG    1       -2.206  -1.380   0.944  0.00  0.00    -0.228 NA
BRANCH  26  28
ATOM     28  C   LIG    1       -3.145  -1.141  -1.336  0.00  0.00    +0.005 C 
ATOM     29  C   LIG    1       -1.726  -0.622  -1.656  0.00  0.00    +0.017 C 
ATOM     30  C   LIG    1       -3.448  -2.294  -2.314  0.00  0.00    +0.017 C 
ATOM     31  C   LIG    1       -4.139   0.011  -1.571  0.00  0.00    +0.017 C 
ENDBRANCH  26  28
BRANCH  23  32
ATOM     32  O   LIG    1       -3.485  -2.824   4.085  0.00  0.00    -0.492 OA
ATOM     33  C   LIG    1       -4.467  -2.112   4.840  0.00  0.00    +0.277 C 
ENDBRANCH  23  32
ENDBRANCH  19  22
ENDBRANCH   2  19
TORSDOF 8