REMARK  Name = BDB002585
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.485  -0.040  -1.913  0.00  0.00    -0.285 N 
ATOM      2  H   LIG    1       -0.131  -0.806  -1.641  0.00  0.00    +0.155 HD
ATOM      3  C   LIG    1       -0.082   0.920  -2.732  0.00  0.00    +0.227 C 
ATOM      4  O   LIG    1        0.429   1.988  -3.062  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1        4.265  -0.146  -0.015  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        3.306  -1.131   0.209  0.00  0.00    +0.025 A 
ATOM      7  C   LIG    1        2.062  -1.069  -0.434  0.00  0.00    +0.025 A 
ATOM      8  C   LIG    1        1.756  -0.022  -1.308  0.00  0.00    +0.034 A 
ATOM      9  C   LIG    1        2.716   0.962  -1.535  0.00  0.00    +0.025 A 
ATOM     10  C   LIG    1        3.959   0.900  -0.891  0.00  0.00    +0.025 A 
BRANCH   5  13
ATOM     11  C   LIG    1        7.460  -0.695   1.910  0.00  0.00    +0.109 C 
ATOM     12  C   LIG    1        6.063  -1.059   1.472  0.00  0.00    +0.214 C 
ATOM     13  N   LIG    1        5.538  -0.130   0.591  0.00  0.00    -0.286 N 
ATOM     14  H   LIG    1        6.134   0.650   0.345  0.00  0.00    +0.155 HD
ATOM     15  O   LIG    1        5.527  -2.085   1.872  0.00  0.00    -0.276 OA
ENDBRANCH   5  13
ENDBRANCH   1   8
BRANCH   3  16
ATOM     16  C   LIG    1       -1.465   0.533  -3.233  0.00  0.00    +0.173 C 
BRANCH  16  17
ATOM     17  S   LIG    1       -2.738   0.961  -2.015  0.00  0.00    -0.077 S 
BRANCH  17  18
ATOM     18  C   LIG    1       -2.662  -0.378  -0.913  0.00  0.00    +0.192 A 
ATOM     19  N   LIG    1       -3.513  -0.613   0.168  0.00  0.00    -0.207 N 
ATOM     20  N   LIG    1       -3.262  -1.879   0.624  0.00  0.00    -0.153 NA
ATOM     21  C   LIG    1       -2.236  -2.269  -0.123  0.00  0.00    +0.246 A 
ATOM     22  N   LIG    1       -1.826  -1.385  -1.070  0.00  0.00    -0.209 NA
BRANCH  19  23
ATOM     23  C   LIG    1       -4.507   0.177   0.823  0.00  0.00    +0.068 A 
ATOM     24  C   LIG    1       -5.384  -0.458   1.722  0.00  0.00    +0.028 A 
ATOM     25  C   LIG    1       -6.375   0.266   2.389  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -6.497   1.635   2.178  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1       -5.621   2.280   1.309  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -4.627   1.559   0.636  0.00  0.00    +0.028 A 
ENDBRANCH  19  23
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   3  16
TORSDOF 6