REMARK  Name = BDB061973
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.576  -0.648  -0.103  0.00  0.00    +0.228 A 
ATOM      2  O   LIG    1        1.113  -1.931   0.062  0.00  0.00    -0.435 OA
ATOM      3  C   LIG    1       -0.042  -1.963  -0.659  0.00  0.00    +0.156 A 
ATOM      4  C   LIG    1       -0.223  -0.712  -1.223  0.00  0.00    +0.112 A 
ATOM      5  C   LIG    1       -1.351  -0.476  -2.019  0.00  0.00    +0.056 A 
ATOM      6  C   LIG    1       -2.257  -1.532  -2.197  0.00  0.00    +0.050 A 
ATOM      7  C   LIG    1       -2.037  -2.786  -1.612  0.00  0.00    +0.028 A 
ATOM      8  C   LIG    1       -0.908  -3.035  -0.821  0.00  0.00    +0.050 A 
ATOM      9  N   LIG    1        0.807   0.117  -0.861  0.00  0.00    -0.209 NA
ENDROOT
BRANCH   1  13
ATOM     10  C   LIG    1        5.242   0.404   1.859  0.00  0.00    -0.048 A 
ATOM     11  C   LIG    1        4.553   1.335   1.074  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1        3.358   0.982   0.440  0.00  0.00    +0.013 A 
ATOM     13  C   LIG    1        2.827  -0.310   0.572  0.00  0.00    +0.037 A 
ATOM     14  C   LIG    1        3.526  -1.240   1.354  0.00  0.00    +0.013 A 
ATOM     15  C   LIG    1        4.721  -0.888   1.989  0.00  0.00    +0.004 A 
BRANCH  10  17
ATOM     16  C   LIG    1        7.738   0.500   1.635  0.00  0.00    +0.009 C 
ATOM     17  C   LIG    1        6.540   0.778   2.529  0.00  0.00    +0.032 C 
ENDBRANCH  10  17
ENDBRANCH   1  13
BRANCH   6  18
ATOM     18  N   LIG    1       -3.433  -1.294  -2.956  0.00  0.00    -0.216 N 
ATOM     19  H   LIG    1       -3.382  -0.667  -3.758  0.00  0.00    +0.174 HD
BRANCH  18  20
ATOM     20  S   LIG    1       -4.941  -1.277  -2.198  0.00  0.00    +0.074 S 
ATOM     21  O   LIG    1       -5.857  -0.731  -3.180  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1       -5.202  -2.564  -1.601  0.00  0.00    -0.150 OA
BRANCH  20  23
ATOM     23  C   LIG    1       -4.747  -0.029  -0.941  0.00  0.00    +0.129 A 
ATOM     24  C   LIG    1       -4.460  -0.312   0.398  0.00  0.00    +0.068 A 
ATOM     25 CL   LIG    1       -4.187  -1.883   1.051  0.00  0.00    -0.082 Cl
ATOM     26  C   LIG    1       -4.351   0.748   1.315  0.00  0.00    +0.024 A 
ATOM     27  C   LIG    1       -4.527   2.074   0.913  0.00  0.00    +0.034 A 
ATOM     28  C   LIG    1       -4.818   2.348  -0.425  0.00  0.00    +0.128 A 
ATOM     29  C   LIG    1       -4.935   1.306  -1.353  0.00  0.00    +0.063 A 
BRANCH  28  30
ATOM     30  N   LIG    1       -4.995   3.739  -0.862  0.00  0.00    +0.056 N 
ATOM     31  O   LIG    1       -5.000   3.956  -2.081  0.00  0.00    -0.126 OA
ATOM     32  O   LIG    1       -5.117   4.605   0.014  0.00  0.00    -0.126 OA
ENDBRANCH  28  30
ENDBRANCH  20  23
ENDBRANCH  18  20
ENDBRANCH   6  18
TORSDOF 6