REMARK  Name = BDB046810
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1        0.636  -3.408   0.234  0.00  0.00    +0.072 S 
ATOM      2  O   LIG    1        1.394  -3.123   1.432  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1        0.204  -4.756  -0.073  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   7
ATOM      4  C   LIG    1       -3.067  -0.737   0.142  0.00  0.00    +0.121 A 
ATOM      5  C   LIG    1       -2.052  -0.492   1.069  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1       -0.917  -1.309   1.101  0.00  0.00    +0.032 A 
ATOM      7  C   LIG    1       -0.799  -2.366   0.195  0.00  0.00    +0.109 A 
ATOM      8  C   LIG    1       -1.814  -2.629  -0.726  0.00  0.00    +0.032 A 
ATOM      9  C   LIG    1       -2.942  -1.808  -0.750  0.00  0.00    +0.047 A 
BRANCH   4  10
ATOM     10  O   LIG    1       -4.221  -0.016   0.004  0.00  0.00    -0.492 OA
BRANCH  10  11
ATOM     11  C   LIG    1       -4.426   1.071   0.907  0.00  0.00    +0.232 C 
BRANCH  11  13
ATOM     12  C   LIG    1       -5.795   2.315  -0.824  0.00  0.00    +0.010 C 
ATOM     13  C   LIG    1       -5.777   1.730   0.591  0.00  0.00    +0.020 C 
ATOM     14  C   LIG    1       -6.095   2.816   1.617  0.00  0.00    +0.010 C 
ENDBRANCH  11  13
ENDBRANCH  10  11
ENDBRANCH   4  10
ENDBRANCH   1   7
BRANCH   1  15
ATOM     15  N   LIG    1        1.509  -2.880  -1.117  0.00  0.00    -0.216 N 
ATOM     16  H   LIG    1        1.943  -3.670  -1.595  0.00  0.00    +0.174 HD
BRANCH  15  17
ATOM     17  C   LIG    1        2.266  -1.684  -0.993  0.00  0.00    +0.050 A 
ATOM     18  C   LIG    1        3.561  -1.731  -0.469  0.00  0.00    +0.052 A 
ATOM     19  C   LIG    1        4.226  -0.530  -0.344  0.00  0.00    +0.071 A 
ATOM     20  N   LIG    1        5.510  -0.254   0.143  0.00  0.00    -0.295 N 
ATOM     21  C   LIG    1        5.740   1.138   0.077  0.00  0.00    +0.330 A 
ATOM     22  N   LIG    1        4.566   1.703  -0.467  0.00  0.00    -0.295 N 
ATOM     23  C   LIG    1        4.347   3.099  -0.706  0.00  0.00    +0.154 C 
ATOM     24  O   LIG    1        6.748   1.734   0.423  0.00  0.00    -0.246 OA
ATOM     25  C   LIG    1        6.430  -1.227   0.655  0.00  0.00    +0.154 C 
ATOM     26  C   LIG    1        3.641   0.683  -0.719  0.00  0.00    +0.070 A 
ATOM     27  C   LIG    1        2.363   0.746  -1.232  0.00  0.00    +0.030 A 
ATOM     28  C   LIG    1        1.669  -0.461  -1.365  0.00  0.00    +0.026 A 
ENDBRANCH  15  17
ENDBRANCH   1  15
TORSDOF 6