REMARK  Name = BDB028712
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.272  -1.641   0.246  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1        1.040  -1.105   0.340  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        1.534  -1.220  -0.944  0.00  0.00    +0.173 A 
ATOM      4  C   LIG    1        2.805  -0.818  -1.340  0.00  0.00    +0.054 A 
ATOM      5  C   LIG    1        3.624  -0.258  -0.345  0.00  0.00    -0.036 A 
ATOM      6  C   LIG    1        3.142  -0.126   0.977  0.00  0.00    +0.050 A 
ATOM      7  O   LIG    1        0.588  -1.779  -1.743  0.00  0.00    -0.353 OA
ATOM      8  C   LIG    1        1.846  -0.535   1.344  0.00  0.00    +0.135 A 
ATOM      9  N   LIG    1       -0.549  -2.041  -0.998  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   1  10
ATOM     10  N   LIG    1       -1.148  -1.720   1.320  0.00  0.00    -0.196 N 
ATOM     11  H   LIG    1       -0.880  -1.245   2.180  0.00  0.00    +0.175 HD
BRANCH  10  12
ATOM     12  S   LIG    1       -2.793  -1.976   1.174  0.00  0.00    +0.081 S 
ATOM     13  O   LIG    1       -2.968  -3.303   0.621  0.00  0.00    -0.150 OA
ATOM     14  O   LIG    1       -3.364  -1.645   2.467  0.00  0.00    -0.150 OA
BRANCH  12  16
ATOM     15  C   LIG    1       -2.963   0.602   0.251  0.00  0.00    +0.150 A 
ATOM     16  C   LIG    1       -3.344  -0.731   0.041  0.00  0.00    +0.191 A 
ATOM     17  C   LIG    1       -4.160  -1.044  -1.050  0.00  0.00    +0.150 A 
ATOM     18  C   LIG    1       -4.571  -0.035  -1.931  0.00  0.00    +0.048 A 
ATOM     19  C   LIG    1       -4.144   1.279  -1.747  0.00  0.00    +0.007 A 
ATOM     20  C   LIG    1       -3.337   1.598  -0.658  0.00  0.00    +0.048 A 
BRANCH  15  22
ATOM     21  C   LIG    1       -2.906   1.707   2.277  0.00  0.00    +0.277 C 
ATOM     22  O   LIG    1       -2.167   0.951   1.313  0.00  0.00    -0.493 OA
ENDBRANCH  15  22
BRANCH  17  23
ATOM     23  O   LIG    1       -4.681  -2.295  -1.229  0.00  0.00    -0.493 OA
ATOM     24  C   LIG    1       -4.055  -2.964  -2.326  0.00  0.00    +0.277 C 
ENDBRANCH  17  23
ENDBRANCH  12  16
ENDBRANCH  10  12
ENDBRANCH   1  10
BRANCH   8  25
ATOM     25  O   LIG    1        1.305  -0.430   2.597  0.00  0.00    -0.494 OA
ATOM     26  C   LIG    1        2.045   0.306   3.564  0.00  0.00    +0.277 C 
ENDBRANCH   8  25
BRANCH   5  27
ATOM     27  C   LIG    1        5.021   0.205  -0.698  0.00  0.00    +0.075 C 
BRANCH  27  28
ATOM     28  C   LIG    1        4.946   1.679  -0.842  0.00  0.00    +0.016 A 
ATOM     29  C   LIG    1        5.440   2.644   0.005  0.00  0.00    +0.234 A 
ATOM     30  O   LIG    1        5.181   3.878  -0.493  0.00  0.00    -0.363 OA
ATOM     31  N   LIG    1        4.511   3.753  -1.697  0.00  0.00    -0.087 NA
ATOM     32  C   LIG    1        4.381   2.440  -1.893  0.00  0.00    +0.160 A 
ENDBRANCH  27  28
ENDBRANCH   5  27
TORSDOF 8