REMARK  Name = BDB012296
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.349  -2.221  -0.028  0.00  0.00    +0.076 A 
ATOM      2  N   LIG    1        1.641  -1.749   0.212  0.00  0.00    -0.214 N 
ATOM      3  N   LIG    1        2.549  -2.774   0.193  0.00  0.00    -0.173 NA
ATOM      4  C   LIG    1        1.835  -3.860  -0.088  0.00  0.00    +0.135 A 
ATOM      5  C   LIG    1        0.473  -3.582  -0.240  0.00  0.00    +0.050 A 
ENDROOT
BRANCH   1   9
ATOM      6  C   LIG    1       -3.229   0.074  -0.132  0.00  0.00    +0.129 A 
ATOM      7  C   LIG    1       -2.630  -0.334  -1.324  0.00  0.00    +0.142 A 
ATOM      8  C   LIG    1       -1.448  -1.073  -1.287  0.00  0.00    +0.057 A 
ATOM      9  C   LIG    1       -0.871  -1.425  -0.060  0.00  0.00    +0.004 A 
ATOM     10  C   LIG    1       -1.501  -1.047   1.133  0.00  0.00    +0.012 A 
ATOM     11  C   LIG    1       -2.677  -0.297   1.100  0.00  0.00    +0.031 A 
BRANCH   6  13
ATOM     12  C   LIG    1       -4.085   2.716   0.012  0.00  0.00    +0.200 C 
ATOM     13  S   LIG    1       -4.699   1.058  -0.138  0.00  0.00    -0.002 S 
ATOM     14  O   LIG    1       -5.455   0.737   1.057  0.00  0.00    -0.170 OA
ATOM     15  O   LIG    1       -5.293   0.913  -1.456  0.00  0.00    -0.170 OA
ENDBRANCH   6  13
BRANCH   7  16
ATOM     16  O   LIG    1       -3.121  -0.054  -2.568  0.00  0.00    -0.505 OA
ATOM     17  H   LIG    1       -4.066   0.210  -2.505  0.00  0.00    +0.292 HD
ENDBRANCH   7  16
ENDBRANCH   1   9
BRANCH   2  18
ATOM     18  C   LIG    1        2.078  -0.400   0.450  0.00  0.00    +0.155 A 
ATOM     19  N   LIG    1        1.165   0.608   0.449  0.00  0.00    -0.236 NA
ATOM     20  C   LIG    1        1.605   1.865   0.665  0.00  0.00    +0.114 A 
ATOM     21  C   LIG    1        2.928   2.184   0.890  0.00  0.00    +0.035 A 
ATOM     22  C   LIG    1        3.857   1.146   0.893  0.00  0.00    +0.064 A 
ATOM     23  C   LIG    1        3.434  -0.166   0.669  0.00  0.00    +0.063 A 
BRANCH  22  24
ATOM     24  C   LIG    1        5.277   1.485   1.135  0.00  0.00    +0.337 C 
ATOM     25  O   LIG    1        5.712   2.604   1.337  0.00  0.00    -0.245 OA
BRANCH  24  26
ATOM     26  O   LIG    1        6.082   0.411   1.114  0.00  0.00    -0.477 OA
ATOM     27  H   LIG    1        6.978   0.772   1.284  0.00  0.00    +0.295 HD
ENDBRANCH  24  26
ENDBRANCH  22  24
ENDBRANCH   2  18
TORSDOF 6