REMARK  Name = BDB062631
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -1.321   2.783  -1.186  0.00  0.00    +0.076 S 
ATOM      2  O   LIG    1       -0.753   2.913  -2.509  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -2.404   3.660  -0.778  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   5
ATOM      4  C   LIG    1       -1.303   0.011  -1.549  0.00  0.00    +0.147 A 
ATOM      5  C   LIG    1       -1.868   1.109  -0.891  0.00  0.00    +0.150 A 
ATOM      6  C   LIG    1       -2.921   0.931   0.028  0.00  0.00    +0.036 A 
ATOM      7  C   LIG    1       -3.415  -0.347   0.319  0.00  0.00    -0.043 A 
ATOM      8  C   LIG    1       -2.841  -1.441  -0.337  0.00  0.00    +0.007 A 
ATOM      9  C   LIG    1       -1.803  -1.264  -1.260  0.00  0.00    +0.048 A 
BRANCH   7  10
ATOM     10  C   LIG    1       -4.548  -0.562   1.306  0.00  0.00    +0.013 C 
ATOM     11  C   LIG    1       -5.838   0.116   0.838  0.00  0.00    +0.012 C 
ATOM     12  C   LIG    1       -4.164  -0.095   2.712  0.00  0.00    +0.012 C 
ENDBRANCH   7  10
BRANCH   4  14
ATOM     13  C   LIG    1        0.424  -0.873  -2.953  0.00  0.00    +0.277 C 
ATOM     14  O   LIG    1       -0.293   0.240  -2.435  0.00  0.00    -0.493 OA
ENDBRANCH   4  14
ENDBRANCH   1   5
BRANCH   1  15
ATOM     15  N   LIG    1       -0.119   3.017  -0.016  0.00  0.00    -0.216 N 
ATOM     16  H   LIG    1       -0.508   3.372   0.855  0.00  0.00    +0.174 HD
BRANCH  15  17
ATOM     17  C   LIG    1        0.975   2.114   0.054  0.00  0.00    +0.048 A 
ATOM     18  C   LIG    1        1.080   1.270   1.162  0.00  0.00    +0.030 A 
ATOM     19  C   LIG    1        2.127   0.360   1.198  0.00  0.00    -0.023 A 
ATOM     20  C   LIG    1        2.407  -0.653   2.260  0.00  0.00    +0.056 C 
ATOM     21  C   LIG    1        3.712  -1.286   1.762  0.00  0.00    +0.118 C 
ATOM     22  N   LIG    1        4.001  -0.725   0.432  0.00  0.00    -0.271 N 
ATOM     23  C   LIG    1        5.047  -1.099  -0.394  0.00  0.00    +0.217 C 
ATOM     24  O   LIG    1        5.266  -0.638  -1.513  0.00  0.00    -0.276 OA
ATOM     25  C   LIG    1        5.955  -2.170   0.160  0.00  0.00    +0.109 C 
ATOM     26  C   LIG    1        3.054   0.279   0.158  0.00  0.00    +0.040 A 
ATOM     27  C   LIG    1        2.960   1.118  -0.939  0.00  0.00    +0.025 A 
ATOM     28  C   LIG    1        1.910   2.042  -0.986  0.00  0.00    +0.026 A 
ENDBRANCH  15  17
ENDBRANCH   1  15
TORSDOF 5