REMARK  Name = BDB039812
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.523  -1.036  -1.350  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.082  -1.851  -1.754  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.802  -0.011  -0.727  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.350   0.892  -0.112  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.633  -0.167  -0.851  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.429   0.663  -0.102  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.724   0.346  -0.366  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.787  -0.685  -1.285  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.051  -1.137  -1.681  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.189  -0.526  -1.118  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.125   0.516  -0.167  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.841   0.966   0.200  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.441  -1.011  -1.597  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.289   1.104   0.350  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        7.534   0.335   0.327  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        6.177   2.088   1.426  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -3.179  -1.060  -1.482  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -3.534   0.137  -2.212  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.490  -2.366  -2.029  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.720  -0.079   0.590  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -3.769  -1.035   0.200  0.00  0.00    +0.153 A 
ATOM     22  C   LIG    1       -3.296  -1.977   1.150  0.00  0.00    -0.020 A 
ATOM     23  C   LIG    1       -2.299  -3.062   0.843  0.00  0.00    +0.046 C 
ATOM     24  C   LIG    1       -3.765  -1.897   2.475  0.00  0.00    +0.005 A 
ATOM     25  C   LIG    1       -4.709  -0.945   2.849  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -5.198  -0.051   1.905  0.00  0.00    +0.048 A 
BRANCH  20  27
ATOM     27  O   LIG    1       -5.303   0.775  -0.306  0.00  0.00    -0.490 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -5.412   2.971  -1.242  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -4.835   2.119  -0.127  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH  20  27
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6