REMARK  Name = BDB044991
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        2.494  -3.168  -1.266  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1        1.509  -3.030  -0.545  0.00  0.00    +0.262 A 
ATOM      3  C   LIG    1        1.004  -1.681  -0.056  0.00  0.00    +0.103 A 
ATOM      4  C   LIG    1       -0.064  -1.592   0.791  0.00  0.00    +0.059 A 
ATOM      5  C   LIG    1       -0.625  -2.850   1.209  0.00  0.00    +0.057 A 
ATOM      6  C   LIG    1       -0.204  -4.084   0.767  0.00  0.00    +0.058 A 
ATOM      7  C   LIG    1       -0.931  -5.168   1.318  0.00  0.00    +0.034 A 
ATOM      8  C   LIG    1       -1.897  -4.726   2.195  0.00  0.00    +0.048 A 
ATOM      9  S   LIG    1       -1.906  -3.019   2.337  0.00  0.00    -0.093 S 
ATOM     10  N   LIG    1        0.840  -4.155  -0.121  0.00  0.00    -0.321 N 
ATOM     11  H   LIG    1        1.190  -5.045  -0.448  0.00  0.00    +0.169 HD
ENDROOT
BRANCH   3  12
ATOM     12  C   LIG    1        1.706  -0.519  -0.501  0.00  0.00    +0.146 A 
ATOM     13  N   LIG    1        1.942   0.505   0.392  0.00  0.00    -0.338 N 
ATOM     14  H   LIG    1        1.579   0.533   1.334  0.00  0.00    +0.167 HD
ATOM     15  C   LIG    1        2.633   1.501  -0.243  0.00  0.00    +0.066 A 
ATOM     16  C   LIG    1        2.798   1.023  -1.536  0.00  0.00    +0.089 A 
ATOM     17  C   LIG    1        3.481   1.810  -2.475  0.00  0.00    +0.030 A 
ATOM     18  C   LIG    1        3.970   3.060  -2.074  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1        3.782   3.517  -0.767  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1        3.104   2.744   0.184  0.00  0.00    +0.028 A 
ATOM     21  N   LIG    1        2.219  -0.213  -1.679  0.00  0.00    -0.227 NA
ENDBRANCH   3  12
BRANCH   4  22
ATOM     22  N   LIG    1       -0.596  -0.381   1.300  0.00  0.00    -0.338 N 
ATOM     23  H   LIG    1       -0.935  -0.603   2.243  0.00  0.00    +0.146 HD
BRANCH  22  24
ATOM     24  C   LIG    1       -1.750   0.258   0.603  0.00  0.00    +0.084 C 
ATOM     25  C   LIG    1       -2.389   1.325   1.530  0.00  0.00    +0.103 C 
ATOM     26  N   LIG    1       -3.510   2.045   0.915  0.00  0.00    -0.314 NA
ATOM     27  H   LIG    1       -4.258   1.384   0.700  0.00  0.00    +0.122 HD
ATOM     28  C   LIG    1       -3.084   2.697  -0.326  0.00  0.00    +0.081 C 
ATOM     29  C   LIG    1       -2.506   1.696  -1.324  0.00  0.00    +0.017 C 
ATOM     30  C   LIG    1       -1.340   0.915  -0.719  0.00  0.00    +0.025 C 
ENDBRANCH  22  24
ENDBRANCH   4  22
TORSDOF 3