REMARK  Name = BDB039826
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.725  -1.657   1.423  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.395  -1.560   2.374  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.956  -1.304   0.309  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.419  -1.298  -0.822  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.398  -0.914   0.647  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.159  -0.342  -0.341  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.378  -0.053   0.189  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.425  -0.434   1.517  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        3.611  -0.208   2.224  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.693   0.390   1.547  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.649   0.765   0.186  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.438   0.542  -0.499  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.151  -0.988   1.809  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.750   1.375  -0.438  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        5.707   1.616  -1.880  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.083   1.146   0.120  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -3.262  -2.286   1.321  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -3.710  -2.370   2.696  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.173  -3.465   0.485  0.00  0.00    -0.150 OA
BRANCH  17  24
ATOM     20  C   LIG    1       -6.404   1.990  -1.450  0.00  0.00    +0.065 C 
ATOM     21  C   LIG    1       -5.613   0.942  -0.726  0.00  0.00    +0.040 A 
ATOM     22  N   LIG    1       -5.764  -0.341  -1.134  0.00  0.00    -0.236 NA
ATOM     23  C   LIG    1       -5.064  -1.315  -0.511  0.00  0.00    +0.143 A 
ATOM     24  C   LIG    1       -4.205  -1.028   0.538  0.00  0.00    +0.148 A 
ATOM     25  C   LIG    1       -4.065   0.295   0.970  0.00  0.00    +0.034 A 
ATOM     26  C   LIG    1       -4.779   1.298   0.326  0.00  0.00    +0.025 A 
BRANCH  23  27
ATOM     27  N   LIG    1       -5.375  -2.594  -0.945  0.00  0.00    -0.342 N 
ATOM     28  H   LIG    1       -5.951  -2.520  -1.779  0.00  0.00    +0.144 HD
ATOM     29  H   LIG    1       -4.556  -3.188  -1.073  0.00  0.00    +0.144 HD
ENDBRANCH  23  27
ENDBRANCH  17  24
ENDBRANCH   1  17
TORSDOF 5