REMARK  Name = BDB045027
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.172  -2.109  -1.640  0.00  0.00    +0.091 C 
ATOM      2  C   LIG    1        0.310  -1.729  -0.427  0.00  0.00    +0.035 C 
ATOM      3  C   LIG    1       -1.054  -1.095  -0.771  0.00  0.00    +0.090 C 
ATOM      4  C   LIG    1       -1.729  -1.785  -1.967  0.00  0.00    +0.093 C 
ATOM      5  N   LIG    1       -0.847  -2.031  -3.109  0.00  0.00    -0.314 NA
ATOM      6  H   LIG    1       -0.494  -1.143  -3.476  0.00  0.00    +0.122 HD
ATOM      7  C   LIG    1        0.322  -2.827  -2.704  0.00  0.00    +0.101 C 
ENDROOT
BRANCH   3   8
ATOM      8  C   LIG    1       -0.961   0.416  -1.008  0.00  0.00    +0.220 C 
ATOM      9  N   LIG    1       -2.117   1.185  -0.869  0.00  0.00    -0.294 N 
ATOM     10  O   LIG    1        0.110   0.925  -1.355  0.00  0.00    -0.275 OA
BRANCH   9  11
ATOM     11  C   LIG    1       -2.070   2.586  -1.245  0.00  0.00    +0.077 C 
ATOM     12  C   LIG    1       -1.742   2.997  -2.660  0.00  0.00    +0.024 C 
ATOM     13  C   LIG    1       -3.124   3.209  -2.127  0.00  0.00    +0.024 C 
ENDBRANCH   9  11
BRANCH   9  14
ATOM     14  C   LIG    1       -3.318   0.749  -0.139  0.00  0.00    +0.144 C 
BRANCH  14  15
ATOM     15  C   LIG    1       -3.209   0.759   1.379  0.00  0.00    -0.010 A 
ATOM     16  C   LIG    1       -4.247   0.210   2.167  0.00  0.00    +0.064 A 
ATOM     17 CL   LIG    1       -5.643  -0.480   1.393  0.00  0.00    -0.082 Cl
ATOM     18  C   LIG    1       -4.156   0.221   3.571  0.00  0.00    +0.060 A 
ATOM     19 CL   LIG    1       -5.386  -0.443   4.591  0.00  0.00    -0.082 Cl
ATOM     20  C   LIG    1       -3.041   0.780   4.198  0.00  0.00    +0.021 A 
ATOM     21  C   LIG    1       -2.019   1.333   3.434  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -2.103   1.326   2.041  0.00  0.00    +0.007 A 
ENDBRANCH  14  15
ENDBRANCH   9  14
ENDBRANCH   3   8
BRANCH   1  23
ATOM     23  N   LIG    1        1.780  -0.909  -2.245  0.00  0.00    -0.186 NA
ATOM     24  H   LIG    1        1.266  -0.020  -2.163  0.00  0.00    +0.148 HD
BRANCH  23  25
ATOM     25  S   LIG    1        3.442  -0.702  -2.207  0.00  0.00    +0.059 S 
ATOM     26  O   LIG    1        4.051  -1.941  -2.642  0.00  0.00    -0.153 OA
ATOM     27  O   LIG    1        3.737   0.559  -2.849  0.00  0.00    -0.153 OA
BRANCH  25  32
ATOM     28  C   LIG    1        4.529   0.027   3.720  0.00  0.00    +0.044 C 
ATOM     29  C   LIG    1        4.234  -0.170   2.261  0.00  0.00    -0.050 A 
ATOM     30  C   LIG    1        4.622  -1.352   1.615  0.00  0.00    +0.005 A 
ATOM     31  C   LIG    1        4.384  -1.524   0.250  0.00  0.00    +0.029 A 
ATOM     32  C   LIG    1        3.757  -0.506  -0.470  0.00  0.00    +0.105 A 
ATOM     33  C   LIG    1        3.387   0.688   0.154  0.00  0.00    +0.029 A 
ATOM     34  C   LIG    1        3.628   0.854   1.519  0.00  0.00    +0.005 A 
ENDBRANCH  25  32
ENDBRANCH  23  25
ENDBRANCH   1  23
TORSDOF 7