REMARK  Name = BDB002940
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        3.588   1.659  -0.677  0.00  0.00    -0.255 N 
ATOM      2  C   LIG    1        3.801   2.364  -1.841  0.00  0.00    +0.121 C 
ATOM      3  S   LIG    1        5.157   3.222  -2.294  0.00  0.00    -0.027 S 
ATOM      4  S   LIG    1        2.383   2.249  -2.868  0.00  0.00    -0.061 S 
ATOM      5  C   LIG    1        1.528   1.221  -1.763  0.00  0.00    +0.080 C 
ATOM      6  C   LIG    1        0.287   0.800  -2.040  0.00  0.00    +0.066 C 
ATOM      7  C   LIG    1        2.382   0.981  -0.564  0.00  0.00    +0.258 C 
ATOM      8  O   LIG    1        2.080   0.276   0.389  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   6   9
ATOM      9  C   LIG    1       -0.527  -0.039  -1.234  0.00  0.00    +0.130 A 
ATOM     10  O   LIG    1       -1.878   0.189  -1.119  0.00  0.00    -0.453 OA
ATOM     11  C   LIG    1       -2.451  -0.763  -0.314  0.00  0.00    +0.161 A 
ATOM     12  C   LIG    1       -1.455  -1.641   0.074  0.00  0.00    +0.052 A 
ATOM     13  C   LIG    1       -0.249  -1.194  -0.519  0.00  0.00    +0.050 A 
BRANCH  11  14
ATOM     14  C   LIG    1       -3.857  -0.756  -0.001  0.00  0.00    +0.144 A 
ATOM     15  S   LIG    1       -4.589  -1.934   1.012  0.00  0.00    -0.064 S 
ATOM     16  C   LIG    1       -6.117  -1.170   0.808  0.00  0.00    +0.040 A 
ATOM     17  C   LIG    1       -5.960  -0.062  -0.026  0.00  0.00    +0.079 A 
ATOM     18  C   LIG    1       -7.091   0.720  -0.334  0.00  0.00    +0.029 A 
ATOM     19  C   LIG    1       -8.340   0.377   0.195  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1       -8.473  -0.733   1.024  0.00  0.00    +0.001 A 
ATOM     21  C   LIG    1       -7.366  -1.525   1.345  0.00  0.00    +0.017 A 
ATOM     22  N   LIG    1       -4.671   0.162  -0.478  0.00  0.00    -0.236 NA
ENDBRANCH  11  14
ENDBRANCH   6   9
BRANCH   1  23
ATOM     23  C   LIG    1        4.557   1.534   0.413  0.00  0.00    +0.115 C 
BRANCH  23  24
ATOM     24  C   LIG    1        5.374   0.247   0.292  0.00  0.00    +0.030 C 
BRANCH  24  25
ATOM     25  C   LIG    1        6.295   0.064   1.492  0.00  0.00    +0.122 C 
BRANCH  25  27
ATOM     26  O   LIG    1        8.209  -1.292   0.940  0.00  0.00    -0.251 OA
ATOM     27  C   LIG    1        7.069  -1.222   1.371  0.00  0.00    +0.305 C 
BRANCH  27  28
ATOM     28  O   LIG    1        6.368  -2.309   1.761  0.00  0.00    -0.481 OA
ATOM     29  H   LIG    1        5.465  -2.116   2.077  0.00  0.00    +0.295 HD
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH   1  23
TORSDOF 7