REMARK  Name = BDB039713
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -2.317   0.616  -1.431  0.00  0.00    +0.075 S 
ATOM      2  O   LIG    1       -2.662   1.632  -0.465  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -2.614   0.780  -2.840  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   5
ATOM      4  C   LIG    1       -4.223  -1.098  -0.349  0.00  0.00    +0.009 A 
ATOM      5  C   LIG    1       -2.961  -0.975  -0.961  0.00  0.00    +0.116 A 
ATOM      6  C   LIG    1       -2.178  -2.116  -1.219  0.00  0.00    +0.029 A 
ATOM      7  C   LIG    1       -2.629  -3.380  -0.843  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1       -3.864  -3.517  -0.221  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -4.653  -2.390   0.016  0.00  0.00    +0.010 A 
BRANCH   4  12
ATOM     10  C   LIG    1       -4.486   0.172   2.345  0.00  0.00    +0.044 C 
ATOM     11  C   LIG    1       -5.296   0.622   1.159  0.00  0.00    -0.043 A 
ATOM     12  C   LIG    1       -5.143   0.026  -0.113  0.00  0.00    -0.013 A 
ATOM     13  C   LIG    1       -5.923   0.504  -1.183  0.00  0.00    +0.009 A 
ATOM     14  C   LIG    1       -6.838   1.542  -1.002  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1       -6.995   2.114   0.256  0.00  0.00    +0.000 A 
ATOM     16  C   LIG    1       -6.231   1.657   1.329  0.00  0.00    +0.004 A 
ENDBRANCH   4  12
ENDBRANCH   1   5
BRANCH   1  17
ATOM     17  N   LIG    1       -0.663   0.457  -1.371  0.00  0.00    -0.179 N 
ATOM     18  H   LIG    1       -0.220   0.621  -2.265  0.00  0.00    +0.177 HD
ATOM     19  C   LIG    1        0.055   0.263  -0.185  0.00  0.00    +0.298 C 
ATOM     20  O   LIG    1       -0.492  -0.025   0.869  0.00  0.00    -0.265 OA
BRANCH  19  21
ATOM     21  C   LIG    1        1.490   0.380  -0.358  0.00  0.00    +0.192 A 
ATOM     22  O   LIG    1        2.286   0.037   0.705  0.00  0.00    -0.450 OA
ATOM     23  C   LIG    1        3.581   0.212   0.329  0.00  0.00    +0.138 A 
ATOM     24  C   LIG    1        3.643   0.666  -0.976  0.00  0.00    +0.021 A 
ATOM     25  C   LIG    1        4.907   0.894  -1.534  0.00  0.00    +0.013 A 
ATOM     26  C   LIG    1        6.046   0.654  -0.739  0.00  0.00    +0.024 A 
ATOM     27  C   LIG    1        5.979   0.209   0.598  0.00  0.00    +0.033 A 
ATOM     28  C   LIG    1        4.697  -0.030   1.132  0.00  0.00    +0.070 A 
ATOM     29  C   LIG    1        2.297   0.777  -1.414  0.00  0.00    +0.063 A 
BRANCH  27  30
ATOM     30  N   LIG    1        7.133  -0.033   1.364  0.00  0.00    -0.336 N 
ATOM     31  C   LIG    1        8.448   0.242   0.789  0.00  0.00    +0.129 C 
ATOM     32  C   LIG    1        7.030   0.184   2.810  0.00  0.00    +0.129 C 
ENDBRANCH  27  30
ENDBRANCH  19  21
ENDBRANCH   1  17
TORSDOF 5