REMARK  Name = BDB012240
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.354  -0.161   0.511  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1        0.331   1.037   0.255  0.00  0.00    +0.214 C 
ATOM      3  N   LIG    1       -0.827   1.739  -0.021  0.00  0.00    -0.312 N 
ATOM      4  H   LIG    1       -0.778   2.749  -0.033  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -2.141   1.114   0.069  0.00  0.00    +0.073 C 
ATOM      6  C   LIG    1       -3.152   1.869  -0.810  0.00  0.00    +0.026 C 
ATOM      7  C   LIG    1       -4.597   1.776  -0.305  0.00  0.00    +0.046 C 
ATOM      8  C   LIG    1       -4.880   0.462   0.425  0.00  0.00    +0.174 C 
ATOM      9  C   LIG    1       -3.972   0.335   1.661  0.00  0.00    +0.046 C 
ATOM     10  C   LIG    1       -2.619   1.044   1.522  0.00  0.00    +0.026 C 
BRANCH   8  11
ATOM     11  O   LIG    1       -4.584  -0.650  -0.431  0.00  0.00    -0.489 OA
BRANCH  11  12
ATOM     12  C   LIG    1       -5.527  -1.099  -1.310  0.00  0.00    +0.121 A 
ATOM     13  C   LIG    1       -6.796  -0.558  -1.516  0.00  0.00    +0.047 A 
ATOM     14  C   LIG    1       -7.658  -1.127  -2.462  0.00  0.00    +0.023 A 
ATOM     15  C   LIG    1       -7.250  -2.236  -3.200  0.00  0.00    +0.041 A 
ATOM     16 CL   LIG    1       -8.313  -2.930  -4.360  0.00  0.00    -0.084 Cl
ATOM     17  C   LIG    1       -5.986  -2.783  -3.002  0.00  0.00    +0.023 A 
ATOM     18  C   LIG    1       -5.129  -2.211  -2.058  0.00  0.00    +0.047 A 
ENDBRANCH  11  12
ENDBRANCH   8  11
ENDBRANCH   3   5
BRANCH   2  19
ATOM     19  C   LIG    1        1.569   1.908   0.202  0.00  0.00    +0.107 C 
BRANCH  19  20
ATOM     20  C   LIG    1        2.825   1.095   0.488  0.00  0.00    +0.086 C 
BRANCH  20  21
ATOM     21  S   LIG    1        4.284   2.184   0.422  0.00  0.00    -0.087 S 
BRANCH  21  22
ATOM     22  C   LIG    1        5.546   1.045   0.775  0.00  0.00    +0.170 A 
ATOM     23  N   LIG    1        6.774   1.631   0.794  0.00  0.00    -0.301 N 
ATOM     24  H   LIG    1        6.851   2.619   0.607  0.00  0.00    +0.171 HD
ATOM     25  C   LIG    1        7.926   0.936   1.046  0.00  0.00    +0.260 A 
ATOM     26  O   LIG    1        9.027   1.474   1.053  0.00  0.00    -0.267 OA
ATOM     27  C   LIG    1        7.753  -0.505   1.303  0.00  0.00    +0.065 A 
ATOM     28  C   LIG    1        6.451  -1.014   1.263  0.00  0.00    +0.079 A 
ATOM     29  C   LIG    1        6.259  -2.376   1.500  0.00  0.00    +0.028 A 
ATOM     30  C   LIG    1        7.348  -3.210   1.773  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1        8.642  -2.687   1.811  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1        8.850  -1.328   1.575  0.00  0.00    +0.015 A 
ATOM     33  N   LIG    1        5.332  -0.207   0.991  0.00  0.00    -0.223 NA
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 7