REMARK  Name = BDB049421
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.708  -0.788  -1.703  0.00  0.00    -0.283 N 
ATOM      2  H   LIG    1       -1.627   0.101  -1.205  0.00  0.00    +0.155 HD
ATOM      3  C   LIG    1       -1.520  -0.735  -3.070  0.00  0.00    +0.228 C 
ATOM      4  O   LIG    1       -1.465  -1.704  -3.823  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1       -2.091  -1.788   0.505  0.00  0.00    +0.083 A 
ATOM      6  C   LIG    1       -1.884  -1.926  -0.882  0.00  0.00    +0.066 A 
ATOM      7  C   LIG    1       -1.845  -3.230  -1.371  0.00  0.00    +0.134 A 
ATOM      8  N   LIG    1       -1.972  -4.347  -0.608  0.00  0.00    -0.261 NA
ATOM      9  C   LIG    1       -2.141  -4.173   0.714  0.00  0.00    +0.111 A 
ATOM     10  C   LIG    1       -2.207  -2.931   1.311  0.00  0.00    +0.036 A 
BRANCH   5  11
ATOM     11  C   LIG    1       -2.225  -0.490   1.223  0.00  0.00    +0.341 C 
ATOM     12  O   LIG    1       -2.079  -0.374   2.430  0.00  0.00    -0.245 OA
BRANCH  11  14
ATOM     13  C   LIG    1       -2.831   1.763   1.019  0.00  0.00    +0.280 C 
ATOM     14  O   LIG    1       -2.591   0.507   0.378  0.00  0.00    -0.464 OA
ENDBRANCH  11  14
ENDBRANCH   5  11
ENDBRANCH   1   6
BRANCH   3  15
ATOM     15  C   LIG    1       -1.398   0.686  -3.600  0.00  0.00    +0.173 C 
BRANCH  15  16
ATOM     16  S   LIG    1        0.332   1.093  -3.950  0.00  0.00    -0.079 S 
BRANCH  16  17
ATOM     17  C   LIG    1        0.993   1.147  -2.361  0.00  0.00    +0.168 A 
ATOM     18  N   LIG    1        2.345   1.144  -2.201  0.00  0.00    -0.333 N 
ATOM     19  H   LIG    1        3.021   1.112  -2.949  0.00  0.00    +0.168 HD
ATOM     20  C   LIG    1        2.605   1.168  -0.856  0.00  0.00    +0.067 A 
ATOM     21  C   LIG    1        1.345   1.192  -0.264  0.00  0.00    +0.093 A 
ATOM     22  C   LIG    1        1.256   1.215   1.135  0.00  0.00    +0.075 A 
ATOM     23  C   LIG    1        2.433   1.215   1.899  0.00  0.00    +0.122 A 
ATOM     24  C   LIG    1        3.681   1.193   1.269  0.00  0.00    +0.048 A 
ATOM     25  C   LIG    1        3.795   1.168  -0.129  0.00  0.00    +0.031 A 
ATOM     26  N   LIG    1        0.349   1.185  -1.219  0.00  0.00    -0.222 NA
BRANCH  23  27
ATOM     27  O   LIG    1        2.222   1.243   3.252  0.00  0.00    -0.495 OA
ATOM     28  C   LIG    1        3.370   1.191   4.089  0.00  0.00    +0.277 C 
ENDBRANCH  23  27
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH   3  15
TORSDOF 7