REMARK  Name = BDB056450
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.948  -0.273   2.777  0.00  0.00    +0.192 A 
ATOM      2  N   LIG    1        0.194   0.052   2.151  0.00  0.00    -0.207 NA
ATOM      3  C   LIG    1        1.082  -0.923   1.881  0.00  0.00    +0.130 A 
ATOM      4  C   LIG    1        0.822  -2.219   2.246  0.00  0.00    +0.084 A 
ATOM      5  C   LIG    1       -0.375  -2.436   2.887  0.00  0.00    +0.135 A 
ATOM      6 CL   LIG    1       -0.820  -4.017   3.389  0.00  0.00    -0.062 Cl
ATOM      7  N   LIG    1       -1.282  -1.498   3.170  0.00  0.00    -0.210 NA
ENDROOT
BRANCH   3   8
ATOM      8  N   LIG    1        2.214  -0.469   1.220  0.00  0.00    -0.279 N 
ATOM      9  H   LIG    1        2.147   0.536   1.091  0.00  0.00    +0.155 HD
BRANCH   8  10
ATOM     10  C   LIG    1        3.344  -1.019   0.729  0.00  0.00    +0.164 A 
ATOM     11  S   LIG    1        3.806  -2.676   0.784  0.00  0.00    -0.060 S 
ATOM     12  C   LIG    1        5.260  -2.323  -0.042  0.00  0.00    +0.076 A 
ATOM     13  C   LIG    1        5.331  -0.974  -0.316  0.00  0.00    +0.080 A 
ATOM     14  N   LIG    1        4.228  -0.254   0.125  0.00  0.00    -0.225 NA
BRANCH  13  15
ATOM     15  C   LIG    1        6.436  -0.309  -1.010  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1        6.325   1.052  -1.331  0.00  0.00    +0.010 A 
ATOM     17  C   LIG    1        7.355   1.724  -1.997  0.00  0.00    +0.004 A 
ATOM     18  C   LIG    1        8.520   1.047  -2.365  0.00  0.00    -0.050 A 
ATOM     19  C   LIG    1        9.638   1.773  -3.053  0.00  0.00    +0.044 C 
ATOM     20  C   LIG    1        8.649  -0.304  -2.031  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1        7.616  -0.977  -1.365  0.00  0.00    +0.010 A 
ENDBRANCH  13  15
ENDBRANCH   8  10
ENDBRANCH   3   8
BRANCH   1  22
ATOM     22  S   LIG    1       -2.090   1.036   3.108  0.00  0.00    -0.071 S 
BRANCH  22  23
ATOM     23  C   LIG    1       -3.119   0.943   1.589  0.00  0.00    +0.162 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -2.240   1.100   0.359  0.00  0.00    +0.318 C 
ATOM     25  O   LIG    1       -1.820   2.157  -0.088  0.00  0.00    -0.250 OA
BRANCH  24  26
ATOM     26  O   LIG    1       -1.889  -0.058  -0.237  0.00  0.00    -0.480 OA
ATOM     27  H   LIG    1       -1.283   0.227  -0.954  0.00  0.00    +0.295 HD
ENDBRANCH  24  26
ENDBRANCH  23  24
BRANCH  23  28
ATOM     28  C   LIG    1       -4.021  -0.301   1.587  0.00  0.00    +0.026 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -5.080  -0.319   0.473  0.00  0.00    +0.002 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -6.131   0.786   0.607  0.00  0.00    +0.000 C 
BRANCH  30  31
ATOM     31  C   LIG    1       -7.234   0.629  -0.443  0.00  0.00    -0.000 C 
BRANCH  31  33
ATOM     32  C   LIG    1       -9.376   1.587  -1.364  0.00  0.00    +0.004 C 
ATOM     33  C   LIG    1       -8.288   1.729  -0.311  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