REMARK  Name = BDB046816
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -1.045   0.750  -3.304  0.00  0.00    +0.072 S 
ATOM      2  O   LIG    1       -0.730   1.284  -4.612  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -1.903  -0.406  -3.159  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   7
ATOM      4  C   LIG    1        2.919  -0.064  -1.186  0.00  0.00    +0.121 A 
ATOM      5  C   LIG    1        1.837  -0.927  -0.999  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1        0.622  -0.682  -1.647  0.00  0.00    +0.032 A 
ATOM      7  C   LIG    1        0.492   0.436  -2.475  0.00  0.00    +0.109 A 
ATOM      8  C   LIG    1        1.570   1.299  -2.678  0.00  0.00    +0.032 A 
ATOM      9  C   LIG    1        2.778   1.046  -2.026  0.00  0.00    +0.047 A 
BRANCH   4  10
ATOM     10  O   LIG    1        4.153  -0.187  -0.611  0.00  0.00    -0.492 OA
BRANCH  10  11
ATOM     11  C   LIG    1        4.389  -1.345   0.191  0.00  0.00    +0.232 C 
BRANCH  11  13
ATOM     12  C   LIG    1        6.833  -1.369  -0.473  0.00  0.00    +0.010 C 
ATOM     13  C   LIG    1        5.842  -1.314   0.691  0.00  0.00    +0.020 C 
ATOM     14  C   LIG    1        6.097  -2.466   1.660  0.00  0.00    +0.010 C 
ENDBRANCH  11  13
ENDBRANCH  10  11
ENDBRANCH   4  10
ENDBRANCH   1   7
BRANCH   1  15
ATOM     15  N   LIG    1       -1.687   2.040  -2.416  0.00  0.00    -0.216 N 
ATOM     16  H   LIG    1       -2.149   2.704  -3.036  0.00  0.00    +0.174 HD
BRANCH  15  17
ATOM     17  C   LIG    1       -2.319   1.745  -1.179  0.00  0.00    +0.048 A 
ATOM     18  C   LIG    1       -3.666   1.395  -1.148  0.00  0.00    +0.030 A 
ATOM     19  C   LIG    1       -4.279   1.070   0.072  0.00  0.00    -0.024 A 
ATOM     20  C   LIG    1       -5.708   0.612   0.094  0.00  0.00    +0.046 C 
ATOM     21  C   LIG    1       -6.363   1.037   1.389  0.00  0.00    +0.101 C 
ATOM     22  C   LIG    1       -5.562   0.579   2.585  0.00  0.00    +0.220 C 
ATOM     23  N   LIG    1       -4.178   0.712   2.486  0.00  0.00    -0.274 N 
ATOM     24  C   LIG    1       -3.377   0.462   3.675  0.00  0.00    +0.138 C 
ATOM     25  O   LIG    1       -6.141   0.202   3.605  0.00  0.00    -0.275 OA
ATOM     26  C   LIG    1       -3.536   1.076   1.265  0.00  0.00    +0.039 A 
ATOM     27  C   LIG    1       -2.176   1.413   1.209  0.00  0.00    +0.025 A 
ATOM     28  C   LIG    1       -1.571   1.748  -0.007  0.00  0.00    +0.026 A 
ENDBRANCH  15  17
ENDBRANCH   1  15
TORSDOF 6