REMARK  Name = BDB012227
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        1.569   3.015   3.078  0.00  0.00    -0.275 OA
ATOM      2  C   LIG    1        1.569   3.009   1.850  0.00  0.00    +0.224 C 
ATOM      3  N   LIG    1        1.133   1.935   1.097  0.00  0.00    -0.312 N 
ATOM      4  H   LIG    1        1.460   1.915   0.131  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.756   0.670   1.721  0.00  0.00    +0.073 C 
ATOM      6  C   LIG    1        0.698  -0.451   0.673  0.00  0.00    +0.024 C 
ATOM      7  C   LIG    1       -0.626  -0.458  -0.088  0.00  0.00    +0.027 C 
ATOM      8  C   LIG    1       -1.852  -0.589   0.842  0.00  0.00    +0.092 C 
ATOM      9  C   LIG    1       -1.500  -0.370   2.322  0.00  0.00    +0.027 C 
ATOM     10  C   LIG    1       -0.569   0.825   2.493  0.00  0.00    +0.024 C 
BRANCH   8  11
ATOM     11  N   LIG    1       -2.554  -1.850   0.661  0.00  0.00    -0.289 N 
ATOM     12  C   LIG    1       -3.943  -1.997   0.501  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1       -4.223  -3.366   0.471  0.00  0.00    +0.068 A 
ATOM     14  C   LIG    1       -5.496  -3.866   0.326  0.00  0.00    +0.047 A 
ATOM     15  C   LIG    1       -6.522  -2.926   0.208  0.00  0.00    +0.043 A 
ATOM     16  C   LIG    1       -6.258  -1.541   0.241  0.00  0.00    +0.022 A 
ATOM     17 CL   LIG    1       -8.146  -3.468   0.023  0.00  0.00    -0.083 Cl
ATOM     18  N   LIG    1       -3.029  -4.058   0.627  0.00  0.00    -0.306 N 
ATOM     19  H   LIG    1       -2.901  -5.056   0.676  0.00  0.00    +0.170 HD
ATOM     20  C   LIG    1       -4.950  -1.062   0.391  0.00  0.00    +0.029 A 
ATOM     21  C   LIG    1       -1.980  -3.139   0.772  0.00  0.00    +0.328 A 
ATOM     22  O   LIG    1       -0.812  -3.430   0.964  0.00  0.00    -0.247 OA
ENDBRANCH   8  11
ENDBRANCH   3   5
BRANCH   2  23
ATOM     23  C   LIG    1        2.050   4.195   1.032  0.00  0.00    +0.173 C 
BRANCH  23  24
ATOM     24  S   LIG    1        3.837   4.091   0.741  0.00  0.00    -0.078 S 
BRANCH  24  25
ATOM     25  C   LIG    1        3.917   2.864  -0.480  0.00  0.00    +0.170 A 
ATOM     26  N   LIG    1        5.187   2.424  -0.680  0.00  0.00    -0.301 N 
ATOM     27  H   LIG    1        5.937   2.808  -0.125  0.00  0.00    +0.171 HD
ATOM     28  C   LIG    1        5.507   1.455  -1.594  0.00  0.00    +0.260 A 
ATOM     29  O   LIG    1        6.653   1.057  -1.756  0.00  0.00    -0.267 OA
ATOM     30  C   LIG    1        4.374   0.926  -2.375  0.00  0.00    +0.065 A 
ATOM     31  C   LIG    1        3.105   1.451  -2.108  0.00  0.00    +0.079 A 
ATOM     32  C   LIG    1        2.017   0.975  -2.843  0.00  0.00    +0.028 A 
ATOM     33  C   LIG    1        2.197  -0.012  -3.817  0.00  0.00    +0.002 A 
ATOM     34  C   LIG    1        3.468  -0.530  -4.067  0.00  0.00    +0.001 A 
ATOM     35  C   LIG    1        4.565  -0.061  -3.346  0.00  0.00    +0.015 A 
ATOM     36  N   LIG    1        2.883   2.433  -1.123  0.00  0.00    -0.223 NA
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH   2  23
TORSDOF 5