REMARK  Name = BDB038884
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.296  -0.823   0.402  0.00  0.00    +0.096 A 
ATOM      2  C   LIG    1       -1.418  -0.054   0.073  0.00  0.00    +0.074 A 
ATOM      3  N   LIG    1       -1.519   1.263  -0.322  0.00  0.00    -0.352 N 
ATOM      4  H   LIG    1       -0.735   1.894  -0.420  0.00  0.00    +0.166 HD
ATOM      5  C   LIG    1       -2.828   1.613  -0.553  0.00  0.00    +0.048 A 
ATOM      6  C   LIG    1       -3.606   0.488  -0.278  0.00  0.00    +0.010 A 
ATOM      7  C   LIG    1       -5.003   0.581  -0.431  0.00  0.00    +0.049 A 
ATOM      8  C   LIG    1       -5.554   1.791  -0.852  0.00  0.00    +0.124 A 
ATOM      9  F   LIG    1       -6.882   1.886  -1.001  0.00  0.00    -0.205 F 
ATOM     10  C   LIG    1       -4.761   2.899  -1.121  0.00  0.00    +0.040 A 
ATOM     11  C   LIG    1       -3.373   2.832  -0.975  0.00  0.00    +0.029 A 
ATOM     12  C   LIG    1       -2.718  -0.558   0.128  0.00  0.00    +0.012 A 
ATOM     13  C   LIG    1       -2.908  -1.886   0.535  0.00  0.00    +0.045 A 
ATOM     14  CA  LIG    1       -1.761  -2.590   0.866  0.00  0.00    +0.149 A 
ATOM     15  N   LIG    1       -0.488  -2.102   0.817  0.00  0.00    -0.238 NA
ENDROOT
BRANCH   1  19
ATOM     16  C   LIG    1        3.726   0.604   0.244  0.00  0.00    +0.088 A 
ATOM     17  C   LIG    1        3.223   0.077   1.434  0.00  0.00    +0.027 A 
ATOM     18  C   LIG    1        1.909  -0.397   1.474  0.00  0.00    +0.012 A 
ATOM     19  C   LIG    1        1.079  -0.332   0.341  0.00  0.00    +0.003 A 
ATOM     20  C   LIG    1        1.611   0.207  -0.845  0.00  0.00    +0.012 A 
ATOM     21  C   LIG    1        2.925   0.681  -0.896  0.00  0.00    +0.027 A 
BRANCH  16  23
ATOM     22  C   LIG    1        6.355  -0.203  -0.205  0.00  0.00    +0.200 C 
ATOM     23  S   LIG    1        5.389   1.230   0.196  0.00  0.00    -0.006 S 
ATOM     24  O   LIG    1        5.732   1.650   1.540  0.00  0.00    -0.170 OA
ATOM     25  O   LIG    1        5.470   2.157  -0.917  0.00  0.00    -0.170 OA
ENDBRANCH  16  23
ENDBRANCH   1  19
BRANCH  14  26
ATOM     26  C   LIG    1       -1.867  -4.008   1.317  0.00  0.00    +0.355 C 
ATOM     27  O   LIG    1       -2.906  -4.631   1.440  0.00  0.00    -0.243 OA
BRANCH  26  28
ATOM     28  OXT LIG    1       -0.634  -4.512   1.571  0.00  0.00    -0.476 OA
ATOM     29  HXT LIG    1        0.034  -3.809   1.389  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  14  26
TORSDOF 4