REMARK  Name = BDB039810
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.263   1.599   0.286  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.422   1.883  -0.208  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -1.245   0.463   1.098  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -2.229   0.035   1.682  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.057  -0.163   1.129  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.079   0.371   0.384  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.178  -0.407   0.593  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        1.878  -1.442   1.463  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        2.898  -2.340   1.793  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.172  -2.149   1.221  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.475  -1.104   0.322  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.434  -0.203   0.018  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        0.511  -1.280   1.805  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.764  -0.945  -0.208  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.676  -2.088  -0.205  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        5.990   0.040  -1.265  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.565   2.605   0.096  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -2.159   3.561  -0.916  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.957   3.038   1.417  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -5.087   1.468  -0.160  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -3.785   1.560  -0.649  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -3.403   0.803  -1.770  0.00  0.00    +0.032 A 
ATOM     23  C   LIG    1       -4.321  -0.047  -2.388  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -5.623  -0.134  -1.901  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1       -6.008   0.630  -0.798  0.00  0.00    +0.047 A 
BRANCH  20  27
ATOM     26  C   LIG    1       -5.679   1.500   2.066  0.00  0.00    +0.277 C 
ATOM     27  O   LIG    1       -5.533   2.257   0.862  0.00  0.00    -0.493 OA
ENDBRANCH  20  27
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 5