REMARK  Name = BDB054022
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.476  -0.385  -2.165  0.00  0.00    +0.044 A 
ATOM      2  N   LIG    1       -3.397  -0.859  -1.255  0.00  0.00    -0.260 N 
ATOM      3  N   LIG    1       -4.675  -0.595  -1.610  0.00  0.00    -0.133 NA
ATOM      4  C   LIG    1       -4.556   0.037  -2.775  0.00  0.00    +0.234 A 
ATOM      5  C   LIG    1       -3.222   0.199  -3.171  0.00  0.00    +0.091 A 
ENDROOT
BRANCH   1   6
ATOM      6  C   LIG    1       -0.995  -0.508  -2.024  0.00  0.00    +0.064 C 
BRANCH   6   7
ATOM      7  C   LIG    1       -0.385   0.761  -1.435  0.00  0.00    +0.103 C 
BRANCH   7  10
ATOM      8  N   LIG    1        1.351   1.067   0.265  0.00  0.00    -0.190 N 
ATOM      9  H   LIG    1        0.677   1.614   0.794  0.00  0.00    +0.176 HD
ATOM     10  C   LIG    1        1.029   0.497  -0.974  0.00  0.00    +0.232 C 
ATOM     11  O   LIG    1        1.818  -0.184  -1.612  0.00  0.00    -0.274 OA
BRANCH   8  12
ATOM     12  S   LIG    1        2.881   1.158   0.899  0.00  0.00    +0.045 S 
ATOM     13  O   LIG    1        3.742   1.768  -0.087  0.00  0.00    -0.155 OA
ATOM     14  O   LIG    1        2.685   1.768   2.199  0.00  0.00    -0.155 OA
BRANCH  12  15
ATOM     15  C   LIG    1        3.324  -0.561   1.149  0.00  0.00    +0.188 C 
BRANCH  15  16
ATOM     16  C   LIG    1        4.566  -0.740   2.020  0.00  0.00    +0.024 C 
BRANCH  16  17
ATOM     17  C   LIG    1        5.860  -0.305   1.329  0.00  0.00    +0.002 C 
BRANCH  17  18
ATOM     18  C   LIG    1        7.084  -0.637   2.187  0.00  0.00    -0.000 C 
BRANCH  18  20
ATOM     19  C   LIG    1        9.596  -0.523   2.352  0.00  0.00    +0.004 C 
ATOM     20  C   LIG    1        8.378  -0.192   1.505  0.00  0.00    -0.003 C 
ENDBRANCH  18  20
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  12  15
ENDBRANCH   8  12
ENDBRANCH   7  10
ENDBRANCH   6   7
ENDBRANCH   1   6
BRANCH   2  21
ATOM     21  C   LIG    1       -3.156  -1.590  -0.010  0.00  0.00    +0.180 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -2.690  -0.679   1.107  0.00  0.00    -0.008 A 
ATOM     23  C   LIG    1       -1.510  -0.903   1.837  0.00  0.00    +0.047 A 
ATOM     24 CL   LIG    1       -0.465  -2.239   1.508  0.00  0.00    -0.083 Cl
ATOM     25  C   LIG    1       -1.123  -0.034   2.862  0.00  0.00    +0.040 A 
ATOM     26  C   LIG    1       -1.919   1.061   3.180  0.00  0.00    +0.042 A 
ATOM     27 CL   LIG    1       -1.437   2.133   4.434  0.00  0.00    -0.083 Cl
ATOM     28  C   LIG    1       -3.102   1.294   2.489  0.00  0.00    +0.020 A 
ATOM     29  C   LIG    1       -3.488   0.427   1.465  0.00  0.00    +0.008 A 
ENDBRANCH  21  22
ENDBRANCH   2  21
BRANCH   4  30
ATOM     30  O   LIG    1       -5.630   0.469  -3.470  0.00  0.00    -0.473 OA
BRANCH  30  31
ATOM     31  C   LIG    1       -6.910   0.177  -2.897  0.00  0.00    +0.169 C 
ATOM     32  C   LIG    1       -7.878   1.225  -3.442  0.00  0.00    +0.051 C 
ATOM     33  C   LIG    1       -7.369  -1.218  -3.314  0.00  0.00    +0.051 C 
ENDBRANCH  30  31
ENDBRANCH   4  30
TORSDOF 13