REMARK  Name = BDB039766
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.485  -2.041  -1.379  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.384  -1.474  -2.214  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.630  -1.808  -0.291  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.938  -2.093   0.858  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.613  -1.168  -0.675  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.427  -0.699   0.325  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.517  -0.135  -0.261  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.428  -0.234  -1.637  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        3.474   0.290  -2.404  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.556   0.899  -1.736  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.639   1.015  -0.331  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.582   0.461   0.419  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.205  -0.903  -1.901  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.747   1.614   0.288  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.564   2.550  -0.484  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        5.730   1.833   1.733  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -3.079  -2.492  -1.188  0.00  0.00    +0.080 S 
ATOM     18  O   LIG    1       -3.047  -3.820  -0.610  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.707  -2.274  -2.477  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.630  -1.747   0.964  0.00  0.00    +0.149 A 
ATOM     21  C   LIG    1       -3.774  -1.323  -0.061  0.00  0.00    +0.176 A 
ATOM     22  C   LIG    1       -3.442   0.030  -0.231  0.00  0.00    +0.101 A 
ATOM     23  C   LIG    1       -4.004   0.953   0.683  0.00  0.00    +0.003 A 
ATOM     24  C   LIG    1       -3.691   2.312   0.554  0.00  0.00    +0.011 A 
ATOM     25  C   LIG    1       -2.845   2.742  -0.456  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1       -2.336   1.790  -1.311  0.00  0.00    +0.111 A 
ATOM     27  C   LIG    1       -4.867   0.528   1.703  0.00  0.00    +0.014 A 
ATOM     28  N   LIG    1       -2.611   0.470  -1.214  0.00  0.00    -0.253 NA
ATOM     29  C   LIG    1       -5.188  -0.817   1.836  0.00  0.00    +0.048 A 
BRANCH  20  31
ATOM     30  C   LIG    1       -4.378  -3.689   2.179  0.00  0.00    +0.277 C 
ATOM     31  O   LIG    1       -5.034  -3.048   1.082  0.00  0.00    -0.493 OA
ENDBRANCH  20  31
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 5