REMARK  Name = BDB055522
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.620  -0.071   0.027  0.00  0.00    -0.267 N 
ATOM      2  C   LIG    1       -0.351   1.225   0.661  0.00  0.00    +0.160 C 
ATOM      3  C   LIG    1        0.458   0.960   1.941  0.00  0.00    +0.078 C 
ATOM      4  S   LIG    1       -0.111   1.428   3.454  0.00  0.00    -0.038 S 
ATOM      5  N   LIG    1        1.711   0.418   1.875  0.00  0.00    -0.310 N 
ATOM      6  H   LIG    1        2.233   0.474   2.745  0.00  0.00    +0.152 HD
ATOM      7  C   LIG    1        2.402   0.015   0.719  0.00  0.00    +0.045 A 
ATOM      8  C   LIG    1        1.802  -0.470  -0.452  0.00  0.00    +0.058 A 
ATOM      9  C   LIG    1        2.611  -0.807  -1.555  0.00  0.00    +0.016 A 
ATOM     10  C   LIG    1        3.997  -0.669  -1.496  0.00  0.00    +0.021 A 
ATOM     11  C   LIG    1        4.588  -0.225  -0.320  0.00  0.00    +0.043 A 
ATOM     12 CL   LIG    1        6.298  -0.075  -0.225  0.00  0.00    -0.083 Cl
ATOM     13  C   LIG    1        3.802   0.103   0.785  0.00  0.00    +0.044 A 
ATOM     14  C   LIG    1        0.370  -0.850  -0.556  0.00  0.00    +0.250 C 
ATOM     15  O   LIG    1        0.108  -1.875  -1.185  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   2  16
ATOM     16  C   LIG    1        0.245   2.287  -0.277  0.00  0.00    -0.021 A 
ATOM     17  C   LIG    1       -0.059   2.288  -1.653  0.00  0.00    +0.008 A 
ATOM     18  C   LIG    1        0.455   3.267  -2.507  0.00  0.00    +0.038 A 
ATOM     19  C   LIG    1        1.260   4.271  -1.992  0.00  0.00    +0.123 A 
ATOM     20  F   LIG    1        1.752   5.210  -2.810  0.00  0.00    -0.205 F 
ATOM     21  C   LIG    1        1.553   4.319  -0.638  0.00  0.00    +0.038 A 
ATOM     22  C   LIG    1        1.040   3.340   0.218  0.00  0.00    +0.008 A 
ENDBRANCH   2  16
BRANCH   1  23
ATOM     23  C   LIG    1       -1.975  -0.663   0.178  0.00  0.00    +0.216 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -2.046  -1.669   1.326  0.00  0.00    -0.016 A 
ATOM     25  C   LIG    1       -2.570  -1.276   2.572  0.00  0.00    +0.009 A 
ATOM     26  C   LIG    1       -2.623  -2.173   3.641  0.00  0.00    +0.038 A 
ATOM     27  C   LIG    1       -2.158  -3.470   3.472  0.00  0.00    +0.123 A 
ATOM     28  F   LIG    1       -2.208  -4.329   4.498  0.00  0.00    -0.205 F 
ATOM     29  C   LIG    1       -1.647  -3.888   2.252  0.00  0.00    +0.038 A 
ATOM     30  C   LIG    1       -1.592  -2.992   1.182  0.00  0.00    +0.009 A 
ENDBRANCH  23  24
BRANCH  23  31
ATOM     31  C   LIG    1       -2.687  -1.136  -1.118  0.00  0.00    +0.332 C 
ATOM     32  O   LIG    1       -3.639  -1.909  -1.151  0.00  0.00    -0.248 OA
BRANCH  31  34
ATOM     33  C   LIG    1       -2.838  -0.854  -3.441  0.00  0.00    +0.280 C 
ATOM     34  O   LIG    1       -2.225  -0.460  -2.214  0.00  0.00    -0.466 OA
ENDBRANCH  31  34
ENDBRANCH  23  31
ENDBRANCH   1  23
TORSDOF 5