REMARK  Name = BDB028717
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.459   1.393   0.656  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1        0.926   1.114   0.509  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        1.224   1.597  -0.750  0.00  0.00    +0.173 A 
ATOM      4  C   LIG    1        2.484   1.544  -1.335  0.00  0.00    +0.054 A 
ATOM      5  C   LIG    1        3.506   0.948  -0.574  0.00  0.00    -0.034 A 
ATOM      6  C   LIG    1        3.227   0.443   0.714  0.00  0.00    +0.050 A 
ATOM      7  O   LIG    1        0.102   2.118  -1.312  0.00  0.00    -0.353 OA
ATOM      8  C   LIG    1        1.940   0.516   1.281  0.00  0.00    +0.135 A 
ATOM      9  N   LIG    1       -0.958   1.989  -0.431  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   1  10
ATOM     10  N   LIG    1       -1.191   1.067   1.789  0.00  0.00    -0.196 N 
ATOM     11  H   LIG    1       -0.744   0.472   2.484  0.00  0.00    +0.175 HD
BRANCH  10  12
ATOM     12  S   LIG    1       -2.859   1.069   1.868  0.00  0.00    +0.081 S 
ATOM     13  O   LIG    1       -3.291   2.439   1.680  0.00  0.00    -0.150 OA
ATOM     14  O   LIG    1       -3.202   0.360   3.088  0.00  0.00    -0.150 OA
BRANCH  12  16
ATOM     15  C   LIG    1       -2.793  -1.222   0.361  0.00  0.00    +0.150 A 
ATOM     16  C   LIG    1       -3.377   0.043   0.521  0.00  0.00    +0.191 A 
ATOM     17  C   LIG    1       -4.362   0.458  -0.379  0.00  0.00    +0.150 A 
ATOM     18  C   LIG    1       -4.741  -0.378  -1.438  0.00  0.00    +0.048 A 
ATOM     19  C   LIG    1       -4.119  -1.611  -1.623  0.00  0.00    +0.007 A 
ATOM     20  C   LIG    1       -3.142  -2.032  -0.725  0.00  0.00    +0.048 A 
BRANCH  15  22
ATOM     21  C   LIG    1       -2.329  -2.729   2.047  0.00  0.00    +0.277 C 
ATOM     22  O   LIG    1       -1.827  -1.670   1.227  0.00  0.00    -0.493 OA
ENDBRANCH  15  22
BRANCH  17  23
ATOM     23  O   LIG    1       -5.069   1.614  -0.198  0.00  0.00    -0.493 OA
ATOM     24  C   LIG    1       -4.685   2.609  -1.150  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        1.588   0.041   2.516  0.00  0.00    -0.494 OA
ATOM     26  C   LIG    1        2.635  -0.435   3.353  0.00  0.00    +0.277 C 
ENDBRANCH   8  25
BRANCH   5  27
ATOM     27  C   LIG    1        4.904   0.845  -1.147  0.00  0.00    +0.094 C 
BRANCH  27  28
ATOM     28  C   LIG    1        4.878  -0.303  -2.088  0.00  0.00    +0.084 A 
ATOM     29  N   LIG    1        4.729  -0.112  -3.447  0.00  0.00    -0.221 NA
ATOM     30  C   LIG    1        4.762  -1.331  -3.938  0.00  0.00    +0.307 A 
ATOM     31  O   LIG    1        4.933  -2.318  -3.018  0.00  0.00    -0.450 OA
ATOM     32  C   LIG    1        5.010  -1.651  -1.834  0.00  0.00    +0.220 A 
ENDBRANCH  27  28
ENDBRANCH   5  27
TORSDOF 8