REMARK  Name = BDB039789
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -1.471  -0.274   0.705  0.00  0.00    +0.077 S 
ATOM      2  O   LIG    1       -1.997  -0.070   2.041  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -1.528  -1.563   0.053  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1  12
ATOM      4  C   LIG    1       -5.419  -0.441  -1.020  0.00  0.00    +0.042 A 
ATOM      5  N   LIG    1       -4.171  -0.296  -0.518  0.00  0.00    -0.250 NA
ATOM      6  C   LIG    1       -3.437   0.797  -0.819  0.00  0.00    +0.098 A 
ATOM      7  C   LIG    1       -3.970   1.809  -1.646  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1       -3.227   2.964  -1.944  0.00  0.00    +0.010 A 
ATOM      9  C   LIG    1       -1.953   3.140  -1.418  0.00  0.00    +0.003 A 
ATOM     10  C   LIG    1       -1.410   2.158  -0.600  0.00  0.00    +0.031 A 
ATOM     11  C   LIG    1       -5.261   1.643  -2.160  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1       -2.146   0.993  -0.324  0.00  0.00    +0.134 A 
ATOM     13  C   LIG    1       -5.996   0.507  -1.847  0.00  0.00    +0.024 A 
BRANCH   4  14
ATOM     14  C   LIG    1       -6.165  -1.694  -0.634  0.00  0.00    +0.058 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -5.931  -1.461   1.903  0.00  0.00    +0.007 C 
ATOM     16  C   LIG    1       -6.890  -1.646   0.726  0.00  0.00    -0.011 C 
ATOM     17  C   LIG    1       -7.996  -0.591   0.765  0.00  0.00    +0.007 C 
ENDBRANCH  14  16
ENDBRANCH   4  14
ENDBRANCH   1  12
BRANCH   1  18
ATOM     18  N   LIG    1        0.147   0.084   0.884  0.00  0.00    -0.179 N 
ATOM     19  H   LIG    1        0.399   0.208   1.856  0.00  0.00    +0.177 HD
ATOM     20  C   LIG    1        1.097  -0.102  -0.128  0.00  0.00    +0.298 C 
ATOM     21  O   LIG    1        0.785  -0.157  -1.308  0.00  0.00    -0.265 OA
BRANCH  20  22
ATOM     22  C   LIG    1        2.459  -0.145   0.366  0.00  0.00    +0.192 A 
ATOM     23  O   LIG    1        3.472  -0.077  -0.557  0.00  0.00    -0.450 OA
ATOM     24  C   LIG    1        4.652  -0.130   0.116  0.00  0.00    +0.138 A 
ATOM     25  C   LIG    1        4.423  -0.234   1.476  0.00  0.00    +0.021 A 
ATOM     26  C   LIG    1        5.532  -0.299   2.327  0.00  0.00    +0.013 A 
ATOM     27  C   LIG    1        6.819  -0.257   1.755  0.00  0.00    +0.024 A 
ATOM     28  C   LIG    1        7.053  -0.166   0.365  0.00  0.00    +0.033 A 
ATOM     29  C   LIG    1        5.919  -0.086  -0.468  0.00  0.00    +0.070 A 
ATOM     30  C   LIG    1        3.012  -0.245   1.634  0.00  0.00    +0.063 A 
BRANCH  28  31
ATOM     31  N   LIG    1        8.357  -0.112  -0.153  0.00  0.00    -0.336 N 
ATOM     32  C   LIG    1        9.446  -0.681   0.641  0.00  0.00    +0.129 C 
ATOM     33  C   LIG    1        8.549  -0.158  -1.603  0.00  0.00    +0.129 C 
ENDBRANCH  28  31
ENDBRANCH  20  22
ENDBRANCH   1  18
TORSDOF 6