REMARK  Name = BDB055806
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.706   0.089  -0.189  0.00  0.00    +0.081 A 
ATOM      2  C   LIG    1       -1.560   0.931   0.539  0.00  0.00    +0.141 A 
ATOM      3  C   LIG    1       -1.145   2.221   0.898  0.00  0.00    +0.049 A 
ATOM      4  C   LIG    1        0.107   2.689   0.500  0.00  0.00    +0.028 A 
ATOM      5  C   LIG    1        0.946   1.866  -0.246  0.00  0.00    +0.049 A 
ATOM      6  C   LIG    1        0.543   0.580  -0.600  0.00  0.00    +0.041 A 
ENDROOT
BRANCH   1   9
ATOM      7  N   LIG    1       -1.997  -1.966   0.151  0.00  0.00    -0.312 N 
ATOM      8  H   LIG    1       -2.467  -1.476   0.902  0.00  0.00    +0.149 HD
ATOM      9  C   LIG    1       -1.046  -1.306  -0.593  0.00  0.00    +0.248 C 
ATOM     10  O   LIG    1       -0.466  -1.817  -1.545  0.00  0.00    -0.270 OA
BRANCH   7  12
ATOM     11  C   LIG    1       -3.577  -3.225  -1.235  0.00  0.00    +0.024 C 
ATOM     12  C   LIG    1       -2.468  -3.288  -0.201  0.00  0.00    +0.101 C 
ENDBRANCH   7  12
ENDBRANCH   1   9
BRANCH   5  13
ATOM     13  N   LIG    1        2.233   2.313  -0.640  0.00  0.00    -0.216 N 
ATOM     14  H   LIG    1        2.287   3.150  -1.222  0.00  0.00    +0.174 HD
BRANCH  13  15
ATOM     15  S   LIG    1        3.484   2.287   0.497  0.00  0.00    +0.074 S 
ATOM     16  O   LIG    1        2.986   2.685   1.792  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        4.559   3.042  -0.118  0.00  0.00    -0.150 OA
BRANCH  15  18
ATOM     18  C   LIG    1        3.983   0.582   0.502  0.00  0.00    +0.127 A 
ATOM     19  C   LIG    1        3.456  -0.366   1.380  0.00  0.00    +0.069 A 
ATOM     20 CL   LIG    1        2.206  -0.065   2.531  0.00  0.00    -0.081 Cl
ATOM     21  C   LIG    1        3.931  -1.683   1.331  0.00  0.00    +0.042 A 
ATOM     22  C   LIG    1        4.926  -2.054   0.424  0.00  0.00    +0.045 A 
ATOM     23 CL   LIG    1        5.457  -3.697   0.432  0.00  0.00    -0.083 Cl
ATOM     24  C   LIG    1        5.471  -1.113  -0.458  0.00  0.00    -0.030 A 
ATOM     25  C   LIG    1        6.545  -1.474  -1.445  0.00  0.00    +0.045 C 
ATOM     26  C   LIG    1        4.992   0.206  -0.406  0.00  0.00    +0.035 A 
ENDBRANCH  15  18
ENDBRANCH  13  15
ENDBRANCH   5  13
BRANCH   2  27
ATOM     27  O   LIG    1       -2.792   0.490   0.965  0.00  0.00    -0.454 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -3.896   1.117   0.436  0.00  0.00    +0.148 A 
ATOM     29  C   LIG    1       -5.008   1.238   1.268  0.00  0.00    +0.069 A 
ATOM     30  C   LIG    1       -6.161   1.837   0.774  0.00  0.00    +0.063 A 
ATOM     31 CL   LIG    1       -7.546   2.015   1.771  0.00  0.00    -0.082 Cl
ATOM     32  C   LIG    1       -6.167   2.285  -0.539  0.00  0.00    +0.131 A 
ATOM     33  N   LIG    1       -5.109   2.167  -1.378  0.00  0.00    -0.258 NA
ATOM     34  C   LIG    1       -3.999   1.576  -0.874  0.00  0.00    +0.157 A 
ENDBRANCH  27  28
ENDBRANCH   2  27
TORSDOF 7