REMARK  Name = BDB039853
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.142  -0.144  -1.765  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.542  -0.338  -0.969  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.617   0.587  -2.835  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.259   0.918  -3.819  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.782   0.895  -2.635  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.411   0.463  -1.493  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.704   0.885  -1.562  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.920   1.588  -2.735  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.199   2.103  -2.966  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.200   1.877  -2.000  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.985   1.147  -0.810  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.683   0.652  -0.593  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.680   1.591  -3.423  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.008   0.961   0.132  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        7.397   1.172  -0.276  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        5.810   0.007   1.223  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.737  -0.580  -1.657  0.00  0.00    +0.075 S 
ATOM     18  O   LIG    1       -3.061  -1.506  -2.718  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.478   0.647  -1.485  0.00  0.00    -0.150 OA
BRANCH  17  22
ATOM     20  C   LIG    1       -1.346  -3.374  -1.338  0.00  0.00    +0.046 C 
ATOM     21  C   LIG    1       -1.958  -2.749  -0.106  0.00  0.00    -0.024 A 
ATOM     22  C   LIG    1       -2.704  -1.530  -0.106  0.00  0.00    +0.115 A 
ATOM     23  C   LIG    1       -3.334  -1.077   1.087  0.00  0.00    -0.017 A 
ATOM     24  C   LIG    1       -3.104  -1.818   2.268  0.00  0.00    +0.006 A 
ATOM     25  C   LIG    1       -2.357  -2.991   2.274  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -1.806  -3.463   1.093  0.00  0.00    +0.005 A 
BRANCH  23  27
ATOM     27  C   LIG    1       -4.215   0.163   1.193  0.00  0.00    +0.021 C 
ATOM     28  C   LIG    1       -3.378   1.410   1.548  0.00  0.00    +0.008 C 
ATOM     29  C   LIG    1       -4.219   2.206   2.536  0.00  0.00    +0.001 C 
ATOM     30  C   LIG    1       -4.944   1.131   3.325  0.00  0.00    +0.001 C 
ATOM     31  C   LIG    1       -5.351   0.134   2.250  0.00  0.00    +0.008 C 
ENDBRANCH  23  27
ENDBRANCH  17  22
ENDBRANCH   1  17
TORSDOF 5