REMARK  Name = BDB022139
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.781   1.560  -0.609  0.00  0.00    -0.201 N 
ATOM      2  C   LIG    1       -1.033   0.803   0.285  0.00  0.00    +0.063 A 
ATOM      3  C   LIG    1        0.214   1.394   0.385  0.00  0.00    +0.078 A 
ATOM      4  C   LIG    1        0.154   2.463  -0.529  0.00  0.00    +0.148 A 
ATOM      5  N   LIG    1       -1.009   2.544  -1.171  0.00  0.00    -0.171 NA
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1        1.300   1.026   1.276  0.00  0.00    +0.250 C 
ATOM      7  N   LIG    1        2.573   0.913   0.723  0.00  0.00    -0.295 N 
ATOM      8  C   LIG    1        2.854   0.779  -0.712  0.00  0.00    +0.123 C 
ATOM      9  C   LIG    1        4.099  -0.088  -0.980  0.00  0.00    +0.103 C 
ATOM     10  N   LIG    1        5.313   0.435  -0.330  0.00  0.00    -0.297 NA
ATOM     11  C   LIG    1        5.052   1.020   0.999  0.00  0.00    +0.103 C 
ATOM     12  C   LIG    1        3.695   0.645   1.622  0.00  0.00    +0.123 C 
ATOM     13  O   LIG    1        1.095   0.836   2.473  0.00  0.00    -0.270 OA
BRANCH  10  14
ATOM     14  C   LIG    1        6.458  -0.483  -0.424  0.00  0.00    +0.051 C 
ATOM     15  C   LIG    1        7.775   0.285  -0.250  0.00  0.00    +0.024 C 
ATOM     16  C   LIG    1        6.409  -1.680   0.534  0.00  0.00    +0.024 C 
ENDBRANCH  10  14
ENDBRANCH   3   6
BRANCH   1  21
ATOM     17  C   LIG    1       -7.268   1.115  -1.967  0.00  0.00    +0.047 C 
ATOM     18  C   LIG    1       -5.825   1.197  -1.593  0.00  0.00    -0.006 A 
ATOM     19  C   LIG    1       -5.213   0.392  -0.647  0.00  0.00    +0.086 A 
ATOM     20  N   LIG    1       -3.902   0.473  -0.330  0.00  0.00    -0.210 NA
ATOM     21  C   LIG    1       -3.175   1.420  -0.953  0.00  0.00    +0.252 A 
ATOM     22  N   LIG    1       -3.689   2.265  -1.873  0.00  0.00    -0.219 NA
ATOM     23  C   LIG    1       -4.995   2.135  -2.166  0.00  0.00    +0.120 A 
BRANCH  19  24
ATOM     24  C   LIG    1       -5.910  -0.661   0.090  0.00  0.00    +0.038 A 
ATOM     25  S   LIG    1       -7.042  -0.253   1.310  0.00  0.00    -0.095 S 
ATOM     26  C   LIG    1       -7.354  -1.897   1.663  0.00  0.00    +0.046 A 
ATOM     27  C   LIG    1       -6.601  -2.745   0.882  0.00  0.00    +0.008 A 
ATOM     28  C   LIG    1       -5.761  -2.031  -0.021  0.00  0.00    +0.017 A 
ENDBRANCH  19  24
ENDBRANCH   1  21
BRANCH   2  29
ATOM     29  C   LIG    1       -1.499  -0.452   1.084  0.00  0.00    +0.039 C 
ATOM     30  C   LIG    1       -1.828  -1.719   0.334  0.00  0.00    +0.010 C 
ATOM     31  C   LIG    1       -0.595  -1.657   1.178  0.00  0.00    +0.010 C 
ENDBRANCH   2  29
TORSDOF 5