REMARK  Name = BDB054019
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.087  -2.228  -0.154  0.00  0.00    +0.234 A 
ATOM      2  N   LIG    1       -3.087  -1.438  -1.222  0.00  0.00    -0.133 NA
ATOM      3  N   LIG    1       -2.075  -0.576  -0.996  0.00  0.00    -0.260 N 
ATOM      4  C   LIG    1       -1.418  -0.816   0.192  0.00  0.00    +0.044 A 
ATOM      5  C   LIG    1       -2.072  -1.896   0.758  0.00  0.00    +0.091 A 
ENDROOT
BRANCH   1   6
ATOM      6  O   LIG    1       -4.037  -3.185  -0.155  0.00  0.00    -0.473 OA
BRANCH   6   8
ATOM      7  C   LIG    1       -5.532  -4.501   1.135  0.00  0.00    +0.051 C 
ATOM      8  C   LIG    1       -4.093  -4.005   1.013  0.00  0.00    +0.169 C 
ATOM      9  C   LIG    1       -3.143  -5.191   0.866  0.00  0.00    +0.051 C 
ENDBRANCH   6   8
ENDBRANCH   1   6
BRANCH   3  10
ATOM     10  C   LIG    1       -1.778   0.423  -2.022  0.00  0.00    +0.180 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -2.210   1.815  -1.623  0.00  0.00    -0.008 A 
ATOM     12  C   LIG    1       -1.333   2.914  -1.622  0.00  0.00    +0.047 A 
ATOM     13 CL   LIG    1        0.334   2.756  -2.055  0.00  0.00    -0.083 Cl
ATOM     14  C   LIG    1       -1.780   4.189  -1.262  0.00  0.00    +0.040 A 
ATOM     15  C   LIG    1       -3.113   4.382  -0.912  0.00  0.00    +0.042 A 
ATOM     16 CL   LIG    1       -3.664   5.951  -0.472  0.00  0.00    -0.083 Cl
ATOM     17  C   LIG    1       -4.005   3.314  -0.921  0.00  0.00    +0.020 A 
ATOM     18  C   LIG    1       -3.558   2.041  -1.279  0.00  0.00    +0.008 A 
ENDBRANCH  10  11
ENDBRANCH   3  10
BRANCH   4  19
ATOM     19  C   LIG    1       -0.265  -0.029   0.719  0.00  0.00    +0.064 C 
BRANCH  19  20
ATOM     20  C   LIG    1        1.068  -0.517   0.167  0.00  0.00    +0.103 C 
BRANCH  20  21
ATOM     21  C   LIG    1        2.192   0.241   0.829  0.00  0.00    +0.232 C 
ATOM     22  N   LIG    1        2.520   1.454   0.214  0.00  0.00    -0.185 N 
ATOM     23  H   LIG    1        2.059   1.774  -0.634  0.00  0.00    +0.177 HD
ATOM     24  O   LIG    1        2.750  -0.179   1.832  0.00  0.00    -0.274 OA
BRANCH  22  25
ATOM     25  S   LIG    1        3.600   2.568   0.809  0.00  0.00    +0.074 S 
ATOM     26  O   LIG    1        3.311   2.815   2.203  0.00  0.00    -0.150 OA
ATOM     27  O   LIG    1        3.589   3.654  -0.150  0.00  0.00    -0.150 OA
BRANCH  25  28
ATOM     28  C   LIG    1        5.161   1.741   0.662  0.00  0.00    +0.109 A 
ATOM     29  C   LIG    1        5.685   1.049   1.757  0.00  0.00    +0.029 A 
ATOM     30  C   LIG    1        6.925   0.421   1.643  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1        7.641   0.498   0.447  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1        7.121   1.204  -0.639  0.00  0.00    +0.002 A 
ATOM     33  C   LIG    1        5.880   1.833  -0.534  0.00  0.00    +0.029 A 
ENDBRANCH  25  28
ENDBRANCH  22  25
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 9