REMARK  Name = BDB012100
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.411  -2.365   0.891  0.00  0.00    +0.047 A 
ATOM      2  C   LIG    1       -0.466  -1.312   0.532  0.00  0.00    -0.023 A 
ATOM      3  C   LIG    1       -0.859  -0.057  -0.186  0.00  0.00    +0.046 C 
ATOM      4  C   LIG    1        0.815  -1.621   0.977  0.00  0.00    +0.026 A 
ATOM      5  S   LIG    1        0.841  -3.045   1.929  0.00  0.00    -0.096 S 
ATOM      6  C   LIG    1       -0.817  -3.318   1.696  0.00  0.00    +0.059 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1        2.135  -0.810   0.699  0.00  0.00    +0.026 A 
ATOM      8  C   LIG    1        3.376  -1.115   1.215  0.00  0.00    +0.117 A 
ATOM      9  N   LIG    1        4.238  -0.172   0.731  0.00  0.00    -0.268 N 
ATOM     10  N   LIG    1        3.642   0.721  -0.082  0.00  0.00    -0.179 NA
ATOM     11  C   LIG    1        2.365   0.327  -0.100  0.00  0.00    +0.143 A 
BRANCH   9  12
ATOM     12  C   LIG    1        5.667  -0.077   1.016  0.00  0.00    +0.110 C 
ATOM     13  C   LIG    1        5.958   1.070   1.994  0.00  0.00    +0.042 C 
ATOM     14  C   LIG    1        7.417   1.496   1.892  0.00  0.00    +0.083 C 
ATOM     15  N   LIG    1        7.773   1.991   0.564  0.00  0.00    -0.316 NA
ATOM     16  H   LIG    1        8.767   1.839   0.393  0.00  0.00    +0.122 HD
ATOM     17  C   LIG    1        6.973   1.435  -0.528  0.00  0.00    +0.083 C 
ATOM     18  C   LIG    1        6.521   0.004  -0.261  0.00  0.00    +0.042 C 
ENDBRANCH   9  12
ENDBRANCH   4   7
BRANCH   1  21
ATOM     19  N   LIG    1       -3.119  -2.150  -0.758  0.00  0.00    -0.307 N 
ATOM     20  H   LIG    1       -2.378  -1.857  -1.382  0.00  0.00    +0.149 HD
ATOM     21  C   LIG    1       -2.830  -2.478   0.542  0.00  0.00    +0.245 C 
ATOM     22  O   LIG    1       -3.670  -2.882   1.339  0.00  0.00    -0.270 OA
BRANCH  19  23
ATOM     23  C   LIG    1       -4.468  -2.087  -1.269  0.00  0.00    +0.145 C 
BRANCH  23  30
ATOM     24  C   LIG    1       -6.039   3.505  -1.583  0.00  0.00    +0.063 C 
ATOM     25  C   LIG    1       -5.693   2.058  -1.419  0.00  0.00    +0.016 A 
ATOM     26  N   LIG    1       -4.760   1.534  -2.278  0.00  0.00    -0.326 N 
ATOM     27  H   LIG    1       -4.331   2.122  -2.981  0.00  0.00    +0.169 HD
ATOM     28  C   LIG    1       -4.323   0.235  -2.250  0.00  0.00    +0.254 A 
ATOM     29  O   LIG    1       -3.453  -0.163  -3.020  0.00  0.00    -0.268 OA
ATOM     30  C   LIG    1       -4.943  -0.664  -1.219  0.00  0.00    +0.037 A 
ATOM     31  C   LIG    1       -5.862  -0.141  -0.377  0.00  0.00    -0.039 A 
ATOM     32  C   LIG    1       -6.565  -0.887   0.724  0.00  0.00    +0.044 C 
ATOM     33  C   LIG    1       -6.237   1.263  -0.486  0.00  0.00    +0.024 A 
ENDBRANCH  23  30
ENDBRANCH  19  23
ENDBRANCH   1  21
TORSDOF 5