REMARK  Name = BDB008985
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.118  -2.373  -0.498  0.00  0.00    -0.040 A 
ATOM      2  C   LIG    1        0.155  -2.284   0.900  0.00  0.00    +0.028 A 
ATOM      3  C   LIG    1        1.374  -2.175   1.570  0.00  0.00    +0.048 A 
ATOM      4  C   LIG    1        2.570  -2.164   0.857  0.00  0.00    +0.024 A 
ATOM      5  C   LIG    1        2.545  -2.261  -0.534  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1        1.327  -2.364  -1.207  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   3   7
ATOM      7  N   LIG    1        1.398  -2.012   2.982  0.00  0.00    -0.216 N 
ATOM      8  H   LIG    1        2.187  -2.406   3.492  0.00  0.00    +0.174 HD
BRANCH   7   9
ATOM      9  S   LIG    1        0.866  -0.551   3.644  0.00  0.00    +0.074 S 
ATOM     10  O   LIG    1       -0.491  -0.291   3.211  0.00  0.00    -0.150 OA
ATOM     11  O   LIG    1        1.205  -0.603   5.051  0.00  0.00    -0.150 OA
BRANCH   9  12
ATOM     12  C   LIG    1        1.921   0.644   2.897  0.00  0.00    +0.126 A 
ATOM     13  C   LIG    1        1.481   1.355   1.796  0.00  0.00    +0.139 A 
ATOM     14  N   LIG    1        2.229   2.303   1.183  0.00  0.00    -0.261 NA
ATOM     15  C   LIG    1        3.450   2.555   1.708  0.00  0.00    +0.111 A 
ATOM     16  C   LIG    1        3.960   1.902   2.820  0.00  0.00    +0.022 A 
ATOM     17  C   LIG    1        3.176   0.930   3.434  0.00  0.00    +0.032 A 
ENDBRANCH   9  12
ENDBRANCH   7   9
ENDBRANCH   3   7
BRANCH   1  18
ATOM     18  C   LIG    1       -1.201  -2.485  -1.228  0.00  0.00    +0.092 C 
BRANCH  18  27
ATOM     19  O   LIG    1       -1.931   1.745  -4.687  0.00  0.00    -0.266 OA
ATOM     20  C   LIG    1       -1.806   0.832  -3.877  0.00  0.00    +0.268 A 
ATOM     21  C   LIG    1       -2.121   1.013  -2.437  0.00  0.00    +0.023 A 
ATOM     22  C   LIG    1       -2.578   2.384  -2.019  0.00  0.00    +0.041 C 
ATOM     23  C   LIG    1       -2.562   2.580  -0.502  0.00  0.00    +0.005 C 
ATOM     24  C   LIG    1       -3.143   1.365   0.209  0.00  0.00    +0.005 C 
ATOM     25  C   LIG    1       -2.353   0.097  -0.129  0.00  0.00    +0.037 C 
ATOM     26  C   LIG    1       -1.992  -0.018  -1.583  0.00  0.00    -0.016 A 
ATOM     27  C   LIG    1       -1.469  -1.300  -2.152  0.00  0.00    +0.069 A 
ATOM     28  N   LIG    1       -1.193  -1.474  -3.412  0.00  0.00    -0.175 NA
ATOM     29  N   LIG    1       -1.385  -0.417  -4.244  0.00  0.00    -0.243 N 
ATOM     30  H   LIG    1       -1.163  -0.560  -5.223  0.00  0.00    +0.192 HD
ENDBRANCH  18  27
ENDBRANCH   1  18
TORSDOF 5