REMARK  Name = BDB056454
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.563  -1.027   0.902  0.00  0.00    +0.192 A 
ATOM      2  N   LIG    1       -0.744  -1.081   0.599  0.00  0.00    -0.207 NA
ATOM      3  C   LIG    1       -1.416   0.067   0.389  0.00  0.00    +0.130 A 
ATOM      4  C   LIG    1       -0.769   1.273   0.474  0.00  0.00    +0.084 A 
ATOM      5  C   LIG    1        0.566   1.216   0.788  0.00  0.00    +0.135 A 
ATOM      6 CL   LIG    1        1.497   2.654   0.916  0.00  0.00    -0.062 Cl
ATOM      7  N   LIG    1        1.262   0.098   1.011  0.00  0.00    -0.210 NA
ENDROOT
BRANCH   3   8
ATOM      8  N   LIG    1       -2.756  -0.124   0.086  0.00  0.00    -0.279 N 
ATOM      9  H   LIG    1       -2.954  -1.119   0.062  0.00  0.00    +0.155 HD
BRANCH   8  10
ATOM     10  C   LIG    1       -3.829   0.665  -0.125  0.00  0.00    +0.164 A 
ATOM     11  S   LIG    1       -3.889   2.385  -0.050  0.00  0.00    -0.060 S 
ATOM     12  C   LIG    1       -5.556   2.368  -0.428  0.00  0.00    +0.076 A 
ATOM     13  C   LIG    1       -5.985   1.069  -0.595  0.00  0.00    +0.080 A 
ATOM     14  N   LIG    1       -4.993   0.117  -0.407  0.00  0.00    -0.225 NA
BRANCH  13  15
ATOM     15  C   LIG    1       -7.354   0.673  -0.920  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1       -7.748  -0.661  -0.720  0.00  0.00    +0.011 A 
ATOM     17  C   LIG    1       -9.049  -1.080  -1.019  0.00  0.00    +0.020 A 
ATOM     18  C   LIG    1       -9.968  -0.167  -1.525  0.00  0.00    +0.041 A 
ATOM     19 CL   LIG    1      -11.569  -0.677  -1.895  0.00  0.00    -0.084 Cl
ATOM     20  C   LIG    1       -9.597   1.158  -1.738  0.00  0.00    +0.020 A 
ATOM     21  C   LIG    1       -8.295   1.576  -1.438  0.00  0.00    +0.011 A 
ENDBRANCH  13  15
ENDBRANCH   8  10
ENDBRANCH   3   8
BRANCH   1  22
ATOM     22  S   LIG    1        1.367  -2.585   1.168  0.00  0.00    -0.071 S 
BRANCH  22  23
ATOM     23  C   LIG    1        3.114  -2.048   1.390  0.00  0.00    +0.162 C 
BRANCH  23  24
ATOM     24  C   LIG    1        3.826  -3.146   2.159  0.00  0.00    +0.318 C 
ATOM     25  O   LIG    1        4.037  -3.149   3.364  0.00  0.00    -0.250 OA
BRANCH  24  26
ATOM     26  O   LIG    1        4.204  -4.205   1.414  0.00  0.00    -0.480 OA
ATOM     27  H   LIG    1        4.586  -4.830   2.066  0.00  0.00    +0.295 HD
ENDBRANCH  24  26
ENDBRANCH  23  24
BRANCH  23  28
ATOM     28  C   LIG    1        3.775  -1.751   0.034  0.00  0.00    +0.026 C 
BRANCH  28  29
ATOM     29  C   LIG    1        5.201  -1.189   0.137  0.00  0.00    +0.002 C 
BRANCH  29  30
ATOM     30  C   LIG    1        5.264   0.176   0.830  0.00  0.00    +0.000 C 
BRANCH  30  31
ATOM     31  C   LIG    1        6.654   0.820   0.751  0.00  0.00    -0.000 C 
BRANCH  31  33
ATOM     32  C   LIG    1        6.666   1.295  -1.769  0.00  0.00    +0.004 C 
ATOM     33  C   LIG    1        6.808   1.857  -0.365  0.00  0.00    -0.003 C 
ENDBRANCH  31  33
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  23  28
ENDBRANCH  22  23
ENDBRANCH   1  22
TORSDOF 12