REMARK  Name = BDB028639
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.225   0.864   1.222  0.00  0.00    +0.188 A 
ATOM      2  C   LIG    1        1.185   0.728   1.124  0.00  0.00    +0.064 A 
ATOM      3  C   LIG    1        1.490   1.317  -0.089  0.00  0.00    +0.169 A 
ATOM      4  C   LIG    1        2.775   1.423  -0.618  0.00  0.00    +0.055 A 
ATOM      5  C   LIG    1        3.820   0.885   0.154  0.00  0.00    -0.023 A 
ATOM      6  C   LIG    1        3.540   0.277   1.393  0.00  0.00    +0.006 A 
ATOM      7  O   LIG    1        0.347   1.764  -0.671  0.00  0.00    -0.353 OA
ATOM      8  C   LIG    1        2.231   0.190   1.893  0.00  0.00    +0.015 A 
ATOM      9  N   LIG    1       -0.731   1.473   0.146  0.00  0.00    -0.061 NA
ENDROOT
BRANCH   1  10
ATOM     10  N   LIG    1       -0.984   0.387   2.280  0.00  0.00    -0.196 N 
ATOM     11  H   LIG    1       -0.554  -0.112   3.051  0.00  0.00    +0.175 HD
BRANCH  10  12
ATOM     12  S   LIG    1       -2.603   0.740   2.512  0.00  0.00    +0.077 S 
ATOM     13  O   LIG    1       -2.743   2.178   2.456  0.00  0.00    -0.150 OA
ATOM     14  O   LIG    1       -2.973   0.002   3.705  0.00  0.00    -0.150 OA
BRANCH  12  16
ATOM     15  C   LIG    1       -4.418   0.577   0.421  0.00  0.00    +0.147 A 
ATOM     16  C   LIG    1       -3.416  -0.056   1.154  0.00  0.00    +0.150 A 
ATOM     17  C   LIG    1       -3.022  -1.360   0.815  0.00  0.00    +0.033 A 
ATOM     18  C   LIG    1       -3.627  -2.021  -0.256  0.00  0.00    +0.005 A 
ATOM     19  C   LIG    1       -4.648  -1.401  -0.983  0.00  0.00    -0.047 A 
ATOM     20  C   LIG    1       -5.289  -2.100  -2.145  0.00  0.00    +0.044 C 
ATOM     21  C   LIG    1       -5.037  -0.100  -0.637  0.00  0.00    +0.051 A 
BRANCH  15  23
ATOM     22  C   LIG    1       -4.454   2.809  -0.147  0.00  0.00    +0.277 C 
ATOM     23  O   LIG    1       -4.899   1.807   0.771  0.00  0.00    -0.493 OA
ENDBRANCH  15  23
ENDBRANCH  12  16
ENDBRANCH  10  12
ENDBRANCH   1  10
BRANCH   5  24
ATOM     24  C   LIG    1        5.245   0.951  -0.348  0.00  0.00    +0.178 C 
BRANCH  24  25
ATOM     25  N   LIG    1        5.726  -0.358  -0.768  0.00  0.00    -0.267 N 
ATOM     26  N   LIG    1        6.479  -1.103   0.069  0.00  0.00    -0.179 NA
ATOM     27  C   LIG    1        6.748  -2.201  -0.643  0.00  0.00    +0.134 A 
ATOM     28  C   LIG    1        6.183  -2.159  -1.930  0.00  0.00    +0.041 A 
ATOM     29  C   LIG    1        5.530  -0.950  -1.985  0.00  0.00    +0.108 A 
ENDBRANCH  24  25
ENDBRANCH   5  24
TORSDOF 6