REMARK  Name = BDB049401
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.940  -1.053  -1.229  0.00  0.00    -0.284 N 
ATOM      2  H   LIG    1       -0.959  -1.127  -0.211  0.00  0.00    +0.155 HD
ATOM      3  C   LIG    1       -0.415  -2.145  -1.896  0.00  0.00    +0.228 C 
ATOM      4  O   LIG    1       -0.191  -2.224  -3.101  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1       -1.881   1.180  -0.874  0.00  0.00    +0.080 A 
ATOM      6  C   LIG    1       -1.361   0.195  -1.746  0.00  0.00    +0.047 A 
ATOM      7  C   LIG    1       -1.261   0.502  -3.109  0.00  0.00    +0.024 A 
ATOM      8  C   LIG    1       -1.640   1.757  -3.598  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1       -2.125   2.730  -2.732  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -2.244   2.443  -1.375  0.00  0.00    +0.017 A 
BRANCH   5  11
ATOM     11  C   LIG    1       -2.096   0.987   0.588  0.00  0.00    +0.341 C 
ATOM     12  O   LIG    1       -2.120   1.903   1.395  0.00  0.00    -0.245 OA
BRANCH  11  14
ATOM     13  C   LIG    1       -2.637  -0.574   2.249  0.00  0.00    +0.280 C 
ATOM     14  O   LIG    1       -2.321  -0.321   0.878  0.00  0.00    -0.464 OA
ENDBRANCH  11  14
ENDBRANCH   5  11
ENDBRANCH   1   6
BRANCH   3  15
ATOM     15  C   LIG    1       -0.129  -3.318  -0.967  0.00  0.00    +0.173 C 
BRANCH  15  16
ATOM     16  S   LIG    1        1.643  -3.437  -0.612  0.00  0.00    -0.079 S 
BRANCH  16  17
ATOM     17  C   LIG    1        1.892  -2.027   0.345  0.00  0.00    +0.168 A 
ATOM     18  N   LIG    1        3.160  -1.571   0.540  0.00  0.00    -0.333 N 
ATOM     19  H   LIG    1        3.995  -1.993   0.163  0.00  0.00    +0.168 HD
ATOM     20  C   LIG    1        3.084  -0.441   1.312  0.00  0.00    +0.067 A 
ATOM     21  C   LIG    1        1.719  -0.282   1.551  0.00  0.00    +0.091 A 
ATOM     22  C   LIG    1        1.285   0.804   2.324  0.00  0.00    +0.050 A 
ATOM     23  C   LIG    1        2.247   1.686   2.826  0.00  0.00    +0.043 A 
ATOM     24  C   LIG    1        3.608   1.504   2.572  0.00  0.00    +0.022 A 
ATOM     25 CL   LIG    1        1.742   3.027   3.783  0.00  0.00    -0.083 Cl
ATOM     26  C   LIG    1        4.061   0.427   1.803  0.00  0.00    +0.029 A 
ATOM     27  N   LIG    1        0.991  -1.285   0.944  0.00  0.00    -0.222 NA
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH   3  15
TORSDOF 6