REMARK  Name = BDB055529
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.148  -0.707   0.622  0.00  0.00    -0.267 N 
ATOM      2  C   LIG    1       -0.655   0.672   0.568  0.00  0.00    +0.160 C 
ATOM      3  C   LIG    1        0.118   1.513   1.596  0.00  0.00    +0.078 C 
ATOM      4  S   LIG    1       -0.667   2.273   2.878  0.00  0.00    -0.038 S 
ATOM      5  N   LIG    1        1.457   1.734   1.447  0.00  0.00    -0.310 N 
ATOM      6  H   LIG    1        1.832   2.466   2.041  0.00  0.00    +0.152 HD
ATOM      7  C   LIG    1        2.296   1.211   0.448  0.00  0.00    +0.044 A 
ATOM      8  C   LIG    1        2.119  -0.021  -0.195  0.00  0.00    +0.058 A 
ATOM      9  C   LIG    1        3.025  -0.412  -1.201  0.00  0.00    +0.018 A 
ATOM     10  C   LIG    1        4.107   0.398  -1.562  0.00  0.00    -0.050 A 
ATOM     11  C   LIG    1        4.287   1.613  -0.901  0.00  0.00    +0.005 A 
ATOM     12  C   LIG    1        5.035  -0.021  -2.663  0.00  0.00    +0.044 C 
ATOM     13  C   LIG    1        3.402   2.005   0.106  0.00  0.00    +0.024 A 
ATOM     14  C   LIG    1        1.139  -1.054   0.231  0.00  0.00    +0.250 C 
ATOM     15  O   LIG    1        1.516  -2.227   0.218  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   2  16
ATOM     16  C   LIG    1       -0.717   1.278  -0.845  0.00  0.00    -0.021 A 
ATOM     17  C   LIG    1       -0.767   2.672  -1.033  0.00  0.00    +0.007 A 
ATOM     18  C   LIG    1       -0.854   3.227  -2.314  0.00  0.00    +0.020 A 
ATOM     19  C   LIG    1       -0.913   2.396  -3.427  0.00  0.00    +0.041 A 
ATOM     20 CL   LIG    1       -1.017   3.078  -5.002  0.00  0.00    -0.084 Cl
ATOM     21  C   LIG    1       -0.898   1.015  -3.269  0.00  0.00    +0.020 A 
ATOM     22  C   LIG    1       -0.812   0.462  -1.988  0.00  0.00    +0.007 A 
ENDBRANCH   2  16
BRANCH   1  23
ATOM     23  C   LIG    1       -0.966  -1.764   1.280  0.00  0.00    +0.216 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -2.407  -1.806   0.769  0.00  0.00    -0.016 A 
ATOM     25  C   LIG    1       -2.671  -2.422  -0.468  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1       -3.966  -2.456  -0.991  0.00  0.00    +0.020 A 
ATOM     27  C   LIG    1       -5.013  -1.874  -0.281  0.00  0.00    +0.041 A 
ATOM     28 CL   LIG    1       -6.608  -1.912  -0.924  0.00  0.00    -0.084 Cl
ATOM     29  C   LIG    1       -4.775  -1.261   0.946  0.00  0.00    +0.020 A 
ATOM     30  C   LIG    1       -3.479  -1.226   1.469  0.00  0.00    +0.007 A 
ENDBRANCH  23  24
BRANCH  23  31
ATOM     31  C   LIG    1       -0.819  -1.825   2.822  0.00  0.00    +0.332 C 
ATOM     32  O   LIG    1       -1.551  -2.468   3.568  0.00  0.00    -0.248 OA
BRANCH  31  34
ATOM     33  C   LIG    1        0.506  -1.204   4.659  0.00  0.00    +0.280 C 
ATOM     34  O   LIG    1        0.277  -1.133   3.251  0.00  0.00    -0.466 OA
ENDBRANCH  31  34
ENDBRANCH  23  31
ENDBRANCH   1  23
TORSDOF 5