REMARK  Name = BDB049399
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.166   2.126   0.315  0.00  0.00    +0.173 C 
ENDROOT
BRANCH   1   4
ATOM      2  N   LIG    1       -3.410   1.470   0.918  0.00  0.00    -0.284 N 
ATOM      3  H   LIG    1       -3.029   0.564   0.652  0.00  0.00    +0.155 HD
ATOM      4  C   LIG    1       -2.558   2.551   0.754  0.00  0.00    +0.228 C 
ATOM      5  O   LIG    1       -2.833   3.732   0.939  0.00  0.00    -0.275 OA
BRANCH   2   7
ATOM      6  C   LIG    1       -5.482   0.229   1.365  0.00  0.00    +0.080 A 
ATOM      7  C   LIG    1       -4.762   1.449   1.335  0.00  0.00    +0.047 A 
ATOM      8  C   LIG    1       -5.420   2.622   1.734  0.00  0.00    +0.024 A 
ATOM      9  C   LIG    1       -6.756   2.602   2.148  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -7.461   1.407   2.173  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -6.829   0.228   1.784  0.00  0.00    +0.017 A 
BRANCH   6  12
ATOM     12  C   LIG    1       -4.942  -1.113   0.974  0.00  0.00    +0.341 C 
ATOM     13  O   LIG    1       -5.618  -2.131   0.963  0.00  0.00    -0.245 OA
BRANCH  12  15
ATOM     14  C   LIG    1       -3.064  -2.322   0.268  0.00  0.00    +0.280 C 
ATOM     15  O   LIG    1       -3.624  -1.060   0.644  0.00  0.00    -0.464 OA
ENDBRANCH  12  15
ENDBRANCH   6  12
ENDBRANCH   2   7
ENDBRANCH   1   4
BRANCH   1  16
ATOM     16  S   LIG    1       -1.211   1.627  -1.433  0.00  0.00    -0.079 S 
BRANCH  16  17
ATOM     17  C   LIG    1        0.371   0.969  -1.595  0.00  0.00    +0.168 A 
ATOM     18  N   LIG    1        0.874   0.696  -2.832  0.00  0.00    -0.333 N 
ATOM     19  H   LIG    1        0.396   0.856  -3.706  0.00  0.00    +0.168 HD
ATOM     20  C   LIG    1        2.131   0.174  -2.663  0.00  0.00    +0.067 A 
ATOM     21  C   LIG    1        2.314   0.166  -1.284  0.00  0.00    +0.093 A 
ATOM     22  C   LIG    1        3.521  -0.316  -0.749  0.00  0.00    +0.075 A 
ATOM     23  C   LIG    1        4.511  -0.773  -1.626  0.00  0.00    +0.123 A 
ATOM     24  C   LIG    1        4.286  -0.754  -3.009  0.00  0.00    +0.048 A 
ATOM     25  C   LIG    1        3.092  -0.278  -3.565  0.00  0.00    +0.031 A 
ATOM     26  N   LIG    1        1.206   0.661  -0.635  0.00  0.00    -0.222 NA
BRANCH  23  27
ATOM     27  O   LIG    1        5.732  -1.276  -1.268  0.00  0.00    -0.489 OA
BRANCH  27  28
ATOM     28  C   LIG    1        6.145  -1.202   0.101  0.00  0.00    +0.167 C 
ATOM     29  C   LIG    1        7.670  -1.126   0.095  0.00  0.00    +0.051 C 
ATOM     30  C   LIG    1        5.689  -2.452   0.849  0.00  0.00    +0.051 C 
ENDBRANCH  27  28
ENDBRANCH  23  27
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 8