REMARK  Name = BDB002092
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.086  -0.931   0.909  0.00  0.00    +0.081 C 
ATOM      2  C   LIG    1       -0.815  -2.401   0.994  0.00  0.00    +0.208 C 
ATOM      3  O   LIG    1       -1.692  -3.165   1.391  0.00  0.00    -0.285 OA
ATOM      4  C   LIG    1        0.512  -2.899   0.602  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1        1.504  -2.023   0.169  0.00  0.00    +0.013 A 
ATOM      6  C   LIG    1        2.760  -2.537  -0.195  0.00  0.00    +0.011 A 
ATOM      7  C   LIG    1        3.013  -3.909  -0.125  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1        2.016  -4.779   0.308  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1        1.251  -0.556   0.088  0.00  0.00    +0.095 C 
ATOM     10  N   LIG    1        2.210   0.192  -0.352  0.00  0.00    -0.128 NA
ATOM     11  C   LIG    1        0.767  -4.278   0.672  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1       -0.101  -0.107   0.525  0.00  0.00    +0.057 C 
ENDROOT
BRANCH  10  13
ATOM     13  S   LIG    1        2.064   1.791  -0.501  0.00  0.00    +0.106 S 
ATOM     14  O   LIG    1        1.103   2.105  -1.538  0.00  0.00    -0.146 OA
ATOM     15  O   LIG    1        2.032   2.430   0.796  0.00  0.00    -0.146 OA
BRANCH  13  16
ATOM     16  C   LIG    1        3.651   2.168  -1.213  0.00  0.00    +0.150 A 
ATOM     17  S   LIG    1        5.026   1.851  -0.240  0.00  0.00    -0.076 S 
ATOM     18  C   LIG    1        6.094   2.404  -1.457  0.00  0.00    +0.047 A 
ATOM     19  C   LIG    1        5.423   2.821  -2.585  0.00  0.00    +0.010 A 
ATOM     20  C   LIG    1        4.012   2.685  -2.444  0.00  0.00    +0.037 A 
ENDBRANCH  13  16
ENDBRANCH  10  13
BRANCH   1  21
ATOM     21  N   LIG    1       -2.355  -0.563   1.332  0.00  0.00    -0.311 N 
ATOM     22  H   LIG    1       -2.881  -1.375   1.670  0.00  0.00    +0.152 HD
BRANCH  21  25
ATOM     23  C   LIG    1       -4.596   0.215   2.966  0.00  0.00    +0.045 C 
ATOM     24  C   LIG    1       -4.308   0.861   1.636  0.00  0.00    -0.029 A 
ATOM     25  C   LIG    1       -3.204   0.458   0.847  0.00  0.00    +0.036 A 
ATOM     26  C   LIG    1       -2.982   1.112  -0.374  0.00  0.00    +0.043 A 
ATOM     27  C   LIG    1       -3.836   2.127  -0.807  0.00  0.00    +0.043 A 
ATOM     28 CL   LIG    1       -3.546   2.899  -2.319  0.00  0.00    -0.083 Cl
ATOM     29  C   LIG    1       -4.924   2.515  -0.036  0.00  0.00    +0.020 A 
ATOM     30  C   LIG    1       -5.161   1.882   1.182  0.00  0.00    +0.006 A 
ENDBRANCH  21  25
ENDBRANCH   1  21
TORSDOF 4