REMARK  Name = BDB004090
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.703   0.008   0.169  0.00  0.00    -0.307 N 
ATOM      2  C   LIG    1       -0.111  -0.060   1.344  0.00  0.00    +0.125 C 
ATOM      3  C   LIG    1       -1.116   0.854   0.618  0.00  0.00    +0.087 C 
ATOM      4  C   LIG    1       -2.385   0.192   0.004  0.00  0.00    +0.232 C 
ATOM      5  O   LIG    1       -2.461  -0.850  -0.637  0.00  0.00    -0.274 OA
ATOM      6  N   LIG    1       -3.463   0.973   0.337  0.00  0.00    -0.230 N 
ATOM      7  C   LIG    1       -3.148   1.996   1.197  0.00  0.00    +0.224 C 
ATOM      8  O   LIG    1       -3.934   2.779   1.710  0.00  0.00    -0.275 OA
ATOM      9  C   LIG    1       -1.657   2.025   1.425  0.00  0.00    +0.115 C 
ATOM     10  C   LIG    1        0.051   1.180  -0.331  0.00  0.00    +0.125 C 
ENDROOT
BRANCH   1  16
ATOM     11  C   LIG    1        6.698  -1.106  -0.155  0.00  0.00    +0.121 A 
ATOM     12  C   LIG    1        5.600  -1.593   0.566  0.00  0.00    +0.063 A 
ATOM     13  C   LIG    1        4.333  -1.035   0.330  0.00  0.00    +0.044 A 
ATOM     14  C   LIG    1        4.141  -0.014  -0.597  0.00  0.00    +0.081 A 
ATOM     15  N   LIG    1        2.840   0.439  -0.721  0.00  0.00    -0.225 NA
ATOM     16  C   LIG    1        2.039  -0.217   0.090  0.00  0.00    +0.162 A 
ATOM     17  C   LIG    1        5.256   0.465  -1.314  0.00  0.00    +0.032 A 
ATOM     18  S   LIG    1        2.822  -1.422   1.048  0.00  0.00    -0.052 S 
ATOM     19  C   LIG    1        6.525  -0.085  -1.086  0.00  0.00    +0.048 A 
BRANCH  11  21
ATOM     20  C   LIG    1        9.038  -1.283  -0.556  0.00  0.00    +0.277 C 
ATOM     21  O   LIG    1        7.884  -1.718   0.152  0.00  0.00    -0.495 OA
ENDBRANCH  11  21
ENDBRANCH   1  16
BRANCH   6  22
ATOM     22  C   LIG    1       -4.849   0.607   0.066  0.00  0.00    +0.170 C 
ATOM     23  C   LIG    1       -5.243  -0.562   0.975  0.00  0.00    +0.240 C 
ATOM     24  O   LIG    1       -4.671  -0.825   2.032  0.00  0.00    -0.273 OA
ATOM     25  N   LIG    1       -6.344  -1.284   0.574  0.00  0.00    -0.255 N 
ATOM     26  H   LIG    1       -6.615  -2.050   1.176  0.00  0.00    +0.158 HD
ATOM     27  C   LIG    1       -7.037  -1.178  -0.607  0.00  0.00    +0.219 C 
ATOM     28  O   LIG    1       -7.974  -1.929  -0.860  0.00  0.00    -0.275 OA
ATOM     29  C   LIG    1       -6.630  -0.054  -1.534  0.00  0.00    +0.098 C 
ATOM     30  C   LIG    1       -5.150   0.272  -1.393  0.00  0.00    +0.041 C 
ENDBRANCH   6  22
TORSDOF 3