REMARK  Name = BDB039729
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.485  -1.072  -0.559  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        2.196  -1.239  -1.752  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        1.807  -0.974  -2.648  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        2.025  -1.165   0.533  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -4.187   0.673   0.124  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -2.917   0.476   0.701  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -1.886  -0.015  -0.102  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -2.018  -0.313  -1.447  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.745  -0.776  -1.870  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.091  -0.735  -0.765  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -3.266  -0.110  -2.046  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -0.617  -0.271   0.314  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -4.319   0.383  -1.251  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -6.617   0.774   0.462  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -5.269   1.180   0.864  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -5.097   1.432   2.295  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        3.768  -1.749  -1.848  0.00  0.00    +0.076 S 
ATOM     18  O   LIG    1        3.847  -3.094  -1.335  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        4.162  -1.469  -3.215  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        4.668  -0.619  -0.818  0.00  0.00    +0.126 A 
ATOM     21  C   LIG    1        5.180  -0.975   0.435  0.00  0.00    +0.078 A 
ATOM     22  C   LIG    1        5.895  -0.010   1.167  0.00  0.00    +0.021 A 
ATOM     23  C   LIG    1        6.104   1.273   0.658  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1        5.604   1.613  -0.595  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1        4.891   0.670  -1.335  0.00  0.00    +0.030 A 
BRANCH  21  26
ATOM     26  C   LIG    1        5.026  -2.267   1.044  0.00  0.00    +0.101 C 
ATOM     27  N   LIG    1        4.969  -3.281   1.606  0.00  0.00    -0.191 NA
ENDBRANCH  21  26
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 5