REMARK  Name = BDB049400
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.928   1.200  -1.097  0.00  0.00    -0.284 N 
ATOM      2  H   LIG    1       -0.908   1.176  -0.076  0.00  0.00    +0.155 HD
ATOM      3  C   LIG    1       -0.369   2.325  -1.676  0.00  0.00    +0.228 C 
ATOM      4  O   LIG    1       -0.180   2.509  -2.876  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1       -1.978  -1.004  -0.920  0.00  0.00    +0.080 A 
ATOM      6  C   LIG    1       -1.434   0.032  -1.713  0.00  0.00    +0.047 A 
ATOM      7  C   LIG    1       -1.395  -0.146  -3.103  0.00  0.00    +0.024 A 
ATOM      8  C   LIG    1       -1.859  -1.326  -3.694  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1       -2.369  -2.352  -2.908  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -2.429  -2.192  -1.526  0.00  0.00    +0.017 A 
BRANCH   5  11
ATOM     11  C   LIG    1       -2.136  -0.943   0.561  0.00  0.00    +0.341 C 
ATOM     12  O   LIG    1       -2.190  -1.931   1.277  0.00  0.00    -0.245 OA
BRANCH  11  14
ATOM     13  C   LIG    1       -2.529   0.476   2.383  0.00  0.00    +0.280 C 
ATOM     14  O   LIG    1       -2.273   0.340   0.983  0.00  0.00    -0.464 OA
ENDBRANCH  11  14
ENDBRANCH   5  11
ENDBRANCH   1   6
BRANCH   3  15
ATOM     15  C   LIG    1        0.007   3.388  -0.652  0.00  0.00    +0.173 C 
BRANCH  15  16
ATOM     16  S   LIG    1        1.792   3.387  -0.352  0.00  0.00    -0.079 S 
BRANCH  16  17
ATOM     17  C   LIG    1        1.999   1.888   0.468  0.00  0.00    +0.168 A 
ATOM     18  N   LIG    1        3.252   1.367   0.596  0.00  0.00    -0.333 N 
ATOM     19  H   LIG    1        4.096   1.790   0.241  0.00  0.00    +0.168 HD
ATOM     20  C   LIG    1        3.143   0.176   1.265  0.00  0.00    +0.067 A 
ATOM     21  C   LIG    1        1.777   0.048   1.516  0.00  0.00    +0.093 A 
ATOM     22  C   LIG    1        1.314  -1.086   2.196  0.00  0.00    +0.068 A 
ATOM     23  C   LIG    1        2.251  -2.039   2.595  0.00  0.00    +0.126 A 
ATOM     24  C   LIG    1        3.612  -1.891   2.335  0.00  0.00    +0.040 A 
ATOM     25  F   LIG    1        1.832  -3.129   3.251  0.00  0.00    -0.205 F 
ATOM     26  C   LIG    1        4.094  -0.769   1.656  0.00  0.00    +0.030 A 
ATOM     27  N   LIG    1        1.079   1.129   1.016  0.00  0.00    -0.222 NA
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH   3  15
TORSDOF 6