REMARK  Name = BDB028621
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.204   1.342   1.441  0.00  0.00    -0.196 N 
ATOM      2  H   LIG    1        0.104   0.967   2.336  0.00  0.00    +0.175 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1        0.498   1.014   0.292  0.00  0.00    +0.192 A 
ATOM      4  C   LIG    1        1.644   0.178   0.282  0.00  0.00    +0.106 A 
ATOM      5  C   LIG    1        1.996   0.117  -1.052  0.00  0.00    +0.173 A 
ATOM      6  C   LIG    1        3.082  -0.593  -1.552  0.00  0.00    +0.055 A 
ATOM      7  C   LIG    1        3.855  -1.295  -0.613  0.00  0.00    -0.019 A 
ATOM      8  C   LIG    1        3.512  -1.258   0.757  0.00  0.00    +0.052 A 
ATOM      9  O   LIG    1        1.116   0.852  -1.783  0.00  0.00    -0.353 OA
ATOM     10  C   LIG    1        2.414  -0.518   1.233  0.00  0.00    +0.135 A 
ATOM     11  N   LIG    1        0.167   1.407  -0.942  0.00  0.00    -0.060 NA
BRANCH  10  12
ATOM     12  O   LIG    1        2.025  -0.434   2.543  0.00  0.00    -0.494 OA
ATOM     13  C   LIG    1        2.966  -0.877   3.517  0.00  0.00    +0.277 C 
ENDBRANCH  10  12
BRANCH   7  14
ATOM     14  C   LIG    1        5.053  -2.100  -1.069  0.00  0.00    +0.178 C 
BRANCH  14  15
ATOM     15  N   LIG    1        6.299  -1.538  -0.566  0.00  0.00    -0.267 N 
ATOM     16  N   LIG    1        6.865  -2.041   0.553  0.00  0.00    -0.179 NA
ATOM     17  C   LIG    1        7.974  -1.310   0.699  0.00  0.00    +0.134 A 
ATOM     18  C   LIG    1        8.123  -0.351  -0.318  0.00  0.00    +0.041 A 
ATOM     19  C   LIG    1        7.025  -0.524  -1.127  0.00  0.00    +0.108 A 
ENDBRANCH  14  15
ENDBRANCH   7  14
ENDBRANCH   1   3
BRANCH   1  20
ATOM     20  S   LIG    1       -1.459   2.438   1.515  0.00  0.00    +0.077 S 
ATOM     21  O   LIG    1       -1.909   2.408   2.893  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1       -0.995   3.669   0.912  0.00  0.00    -0.150 OA
BRANCH  20  24
ATOM     23  C   LIG    1       -3.488   2.402  -0.380  0.00  0.00    +0.147 A 
ATOM     24  C   LIG    1       -2.740   1.680   0.551  0.00  0.00    +0.150 A 
ATOM     25  C   LIG    1       -2.984   0.309   0.739  0.00  0.00    +0.036 A 
ATOM     26  C   LIG    1       -3.978  -0.334  -0.004  0.00  0.00    -0.042 A 
ATOM     27  C   LIG    1       -4.244  -1.810   0.130  0.00  0.00    +0.035 C 
ATOM     28  C   LIG    1       -5.746  -2.102   0.150  0.00  0.00    +0.005 C 
ATOM     29  C   LIG    1       -6.577  -1.297  -0.861  0.00  0.00    +0.005 C 
ATOM     30  C   LIG    1       -5.770  -0.342  -1.742  0.00  0.00    +0.035 C 
ATOM     31  C   LIG    1       -4.733   0.394  -0.936  0.00  0.00    -0.041 A 
ATOM     32  C   LIG    1       -4.489   1.758  -1.117  0.00  0.00    +0.051 A 
BRANCH  23  34
ATOM     33  C   LIG    1       -2.668   4.066  -1.745  0.00  0.00    +0.277 C 
ATOM     34  O   LIG    1       -3.346   3.753  -0.526  0.00  0.00    -0.493 OA
ENDBRANCH  23  34
ENDBRANCH  20  24
ENDBRANCH   1  20
TORSDOF 7