REMARK  Name = BDB044307
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.440   1.230  -0.495  0.00  0.00    +0.072 A 
ATOM      2  C   LIG    1       -1.100   0.342   0.320  0.00  0.00    +0.132 A 
ATOM      3  N   LIG    1       -2.421   0.394  -0.045  0.00  0.00    -0.262 N 
ATOM      4  N   LIG    1       -2.657   1.273  -1.038  0.00  0.00    -0.177 NA
ATOM      5  C   LIG    1       -1.451   1.781  -1.310  0.00  0.00    +0.157 A 
ENDROOT
BRANCH   1   7
ATOM      6  C   LIG    1        1.593   2.377  -1.227  0.00  0.00    +0.269 C 
ATOM      7  N   LIG    1        0.922   1.451  -0.445  0.00  0.00    -0.278 N 
ATOM      8  H   LIG    1        1.447   0.941   0.250  0.00  0.00    +0.155 HD
ATOM      9  O   LIG    1        1.051   3.150  -2.013  0.00  0.00    -0.268 OA
BRANCH   6  15
ATOM     10  C   LIG    1        7.440  -1.296  -0.599  0.00  0.00    +0.011 C 
ATOM     11  C   LIG    1        6.178  -0.487  -0.248  0.00  0.00    -0.029 C 
ATOM     12  C   LIG    1        6.452   1.023  -0.533  0.00  0.00    +0.061 C 
ATOM     13  C   LIG    1        5.173   1.763  -0.685  0.00  0.00    +0.040 A 
ATOM     14  C   LIG    1        3.917   1.232  -0.865  0.00  0.00    +0.005 A 
ATOM     15  C   LIG    1        3.054   2.360  -1.011  0.00  0.00    +0.151 A 
ATOM     16  N   LIG    1        3.764   3.503  -0.922  0.00  0.00    -0.169 NA
ATOM     17  C   LIG    1        3.668  -0.233  -0.909  0.00  0.00    +0.040 C 
ATOM     18  N   LIG    1        5.034   3.114  -0.739  0.00  0.00    -0.281 N 
ATOM     19  H   LIG    1        5.750   3.829  -0.669  0.00  0.00    +0.189 HD
ATOM     20  C   LIG    1        4.987  -1.007  -1.118  0.00  0.00    +0.011 C 
ATOM     21  C   LIG    1        5.877  -0.697   1.250  0.00  0.00    +0.011 C 
ENDBRANCH   6  15
ENDBRANCH   1   7
BRANCH   3  22
ATOM     22  C   LIG    1       -3.512  -0.378   0.556  0.00  0.00    +0.139 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -3.517  -1.798   0.004  0.00  0.00    -0.023 A 
ATOM     24  C   LIG    1       -3.348  -2.892   0.868  0.00  0.00    +0.006 A 
ATOM     25  C   LIG    1       -3.362  -4.198   0.372  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1       -3.547  -4.426  -0.989  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1       -3.717  -3.351  -1.858  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1       -3.704  -2.046  -1.367  0.00  0.00    +0.006 A 
ENDBRANCH  22  23
BRANCH  22  29
ATOM     29  C   LIG    1       -4.913   0.265   0.437  0.00  0.00    +0.054 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -5.019   1.579   1.204  0.00  0.00    +0.168 C 
BRANCH  30  31
ATOM     31  S   LIG    1       -6.668   2.272   1.188  0.00  0.00    -0.034 S 
ATOM     32  O   LIG    1       -7.167   2.270  -0.172  0.00  0.00    -0.175 OA
ATOM     33  O   LIG    1       -6.625   3.498   1.963  0.00  0.00    -0.175 OA
ATOM     34  C   LIG    1       -7.641   1.112   2.120  0.00  0.00    +0.194 C 
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  22  29
ENDBRANCH   3  22
TORSDOF 7