REMARK  Name = BDB008969
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.392  -0.754  -1.617  0.00  0.00    +0.049 A 
ATOM      2  C   LIG    1        1.055  -0.520  -1.941  0.00  0.00    +0.028 A 
ATOM      3  C   LIG    1        0.086  -1.515  -1.751  0.00  0.00    -0.040 A 
ATOM      4  C   LIG    1        0.492  -2.770  -1.276  0.00  0.00    +0.004 A 
ATOM      5  C   LIG    1        1.835  -3.020  -0.992  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1        2.786  -2.014  -1.164  0.00  0.00    +0.024 A 
ENDROOT
BRANCH   1   7
ATOM      7  N   LIG    1        3.373   0.266  -1.755  0.00  0.00    -0.206 N 
ATOM      8  H   LIG    1        4.345  -0.025  -1.817  0.00  0.00    +0.175 HD
BRANCH   7   9
ATOM      9  S   LIG    1        3.227   1.729  -0.949  0.00  0.00    +0.111 S 
ATOM     10  O   LIG    1        1.907   2.280  -1.148  0.00  0.00    -0.138 OA
ATOM     11  O   LIG    1        4.411   2.479  -1.305  0.00  0.00    -0.138 OA
BRANCH   9  13
ATOM     12  C   LIG    1        4.694   0.778   1.113  0.00  0.00    +0.132 C 
ATOM     13  N   LIG    1        3.389   1.270   0.658  0.00  0.00    -0.170 NA
ATOM     14  C   LIG    1        2.243   0.667   1.350  0.00  0.00    +0.132 C 
ENDBRANCH   9  13
ENDBRANCH   7   9
ENDBRANCH   1   7
BRANCH   3  15
ATOM     15  C   LIG    1       -1.368  -1.239  -2.059  0.00  0.00    +0.092 C 
BRANCH  15  16
ATOM     16  C   LIG    1       -2.252  -1.277  -0.815  0.00  0.00    +0.069 A 
ATOM     17  C   LIG    1       -2.492  -0.022  -0.034  0.00  0.00    -0.016 A 
ATOM     18  C   LIG    1       -1.869   1.282  -0.448  0.00  0.00    +0.037 C 
ATOM     19  C   LIG    1       -1.967   2.375   0.621  0.00  0.00    +0.005 C 
ATOM     20  C   LIG    1       -3.348   2.396   1.263  0.00  0.00    +0.005 C 
ATOM     21  C   LIG    1       -3.671   1.047   1.908  0.00  0.00    +0.041 C 
ATOM     22  C   LIG    1       -3.292  -0.123   1.043  0.00  0.00    +0.023 A 
ATOM     23  C   LIG    1       -3.864  -1.439   1.425  0.00  0.00    +0.268 A 
ATOM     24  O   LIG    1       -4.574  -1.573   2.416  0.00  0.00    -0.266 OA
ATOM     25  N   LIG    1       -3.548  -2.489   0.606  0.00  0.00    -0.243 N 
ATOM     26  H   LIG    1       -3.934  -3.395   0.847  0.00  0.00    +0.192 HD
ATOM     27  N   LIG    1       -2.760  -2.433  -0.499  0.00  0.00    -0.175 NA
ENDBRANCH  15  16
ENDBRANCH   3  15
TORSDOF 5