REMARK  Name = BDB036881
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.533  -1.406   0.922  0.00  0.00    -0.178 NA
ATOM      2  H   LIG    1       -0.405  -2.227   0.323  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   1   9
ATOM      3  O   LIG    1       -4.261   1.141  -2.103  0.00  0.00    -0.275 OA
ATOM      4  C   LIG    1       -3.344   0.785  -1.370  0.00  0.00    +0.219 C 
ATOM      5  N   LIG    1       -2.182   0.275  -1.893  0.00  0.00    -0.255 N 
ATOM      6  H   LIG    1       -2.193   0.135  -2.895  0.00  0.00    +0.158 HD
ATOM      7  C   LIG    1       -1.231  -0.437  -1.205  0.00  0.00    +0.238 C 
ATOM      8  O   LIG    1       -0.443  -1.180  -1.789  0.00  0.00    -0.274 OA
ATOM      9  C   LIG    1       -1.225  -0.260   0.311  0.00  0.00    +0.163 C 
ATOM     10  C   LIG    1       -2.661  -0.221   0.817  0.00  0.00    +0.039 C 
ATOM     11  C   LIG    1       -3.409   0.914   0.134  0.00  0.00    +0.098 C 
ENDBRANCH   1   9
BRANCH   1  12
ATOM     12  S   LIG    1        0.790  -1.115   1.910  0.00  0.00    +0.059 S 
ATOM     13  O   LIG    1        1.331  -2.401   2.283  0.00  0.00    -0.153 OA
ATOM     14  O   LIG    1        0.379  -0.134   2.891  0.00  0.00    -0.153 OA
BRANCH  12  15
ATOM     15  C   LIG    1        1.953  -0.342   0.810  0.00  0.00    +0.105 A 
ATOM     16  C   LIG    1        2.297   1.004   0.987  0.00  0.00    +0.031 A 
ATOM     17  C   LIG    1        3.212   1.596   0.116  0.00  0.00    +0.040 A 
ATOM     18  C   LIG    1        3.775   0.841  -0.910  0.00  0.00    +0.124 A 
ATOM     19  F   LIG    1        4.651   1.415  -1.744  0.00  0.00    -0.205 F 
ATOM     20  C   LIG    1        3.445  -0.501  -1.080  0.00  0.00    +0.040 A 
ATOM     21  C   LIG    1        2.532  -1.102  -0.213  0.00  0.00    +0.031 A 
ENDBRANCH  12  15
ENDBRANCH   1  12
TORSDOF 3