REMARK  Name = BDB054023
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.652  -0.720  -1.105  0.00  0.00    +0.044 A 
ATOM      2  N   LIG    1       -1.714  -0.990  -0.266  0.00  0.00    -0.260 N 
ATOM      3  N   LIG    1       -2.346   0.127   0.151  0.00  0.00    -0.133 NA
ATOM      4  C   LIG    1       -1.754   1.105  -0.529  0.00  0.00    +0.234 A 
ATOM      5  C   LIG    1       -0.699   0.644  -1.325  0.00  0.00    +0.091 A 
ENDROOT
BRANCH   1   6
ATOM      6  C   LIG    1        0.310  -1.734  -1.633  0.00  0.00    +0.064 C 
BRANCH   6   7
ATOM      7  C   LIG    1        1.453  -1.996  -0.657  0.00  0.00    +0.103 C 
BRANCH   7  10
ATOM      8  N   LIG    1        2.332   0.185   0.065  0.00  0.00    -0.190 N 
ATOM      9  H   LIG    1        1.514   0.263   0.668  0.00  0.00    +0.176 HD
ATOM     10  C   LIG    1        2.512  -0.926  -0.769  0.00  0.00    +0.232 C 
ATOM     11  O   LIG    1        3.467  -1.037  -1.526  0.00  0.00    -0.274 OA
BRANCH   8  12
ATOM     12  S   LIG    1        3.078   1.648  -0.164  0.00  0.00    +0.045 S 
ATOM     13  O   LIG    1        2.909   2.026  -1.549  0.00  0.00    -0.155 OA
ATOM     14  O   LIG    1        2.573   2.498   0.894  0.00  0.00    -0.155 OA
BRANCH  12  15
ATOM     15  C   LIG    1        4.812   1.320   0.163  0.00  0.00    +0.188 C 
BRANCH  15  16
ATOM     16  C   LIG    1        5.051   0.716   1.542  0.00  0.00    +0.024 C 
BRANCH  16  18
ATOM     17  C   LIG    1        7.423   1.605   1.850  0.00  0.00    +0.004 C 
ATOM     18  C   LIG    1        6.521   0.382   1.803  0.00  0.00    -0.002 C 
ENDBRANCH  16  18
ENDBRANCH  15  16
ENDBRANCH  12  15
ENDBRANCH   8  12
ENDBRANCH   7  10
ENDBRANCH   6   7
ENDBRANCH   1   6
BRANCH   2  19
ATOM     19  C   LIG    1       -2.167  -2.279   0.248  0.00  0.00    +0.180 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.489  -2.687  -0.361  0.00  0.00    -0.008 A 
ATOM     21  C   LIG    1       -4.717  -2.519   0.305  0.00  0.00    +0.047 A 
ATOM     22 CL   LIG    1       -4.815  -1.877   1.907  0.00  0.00    -0.083 Cl
ATOM     23  C   LIG    1       -5.919  -2.886  -0.307  0.00  0.00    +0.040 A 
ATOM     24  C   LIG    1       -5.907  -3.420  -1.591  0.00  0.00    +0.042 A 
ATOM     25 CL   LIG    1       -7.386  -3.873  -2.344  0.00  0.00    -0.083 Cl
ATOM     26  C   LIG    1       -4.706  -3.593  -2.271  0.00  0.00    +0.020 A 
ATOM     27  C   LIG    1       -3.504  -3.228  -1.661  0.00  0.00    +0.008 A 
ENDBRANCH  19  20
ENDBRANCH   2  19
BRANCH   4  28
ATOM     28  O   LIG    1       -2.136   2.394  -0.408  0.00  0.00    -0.473 OA
BRANCH  28  29
ATOM     29  C   LIG    1       -3.242   2.642   0.467  0.00  0.00    +0.169 C 
ATOM     30  C   LIG    1       -3.895   3.937  -0.014  0.00  0.00    +0.051 C 
ATOM     31  C   LIG    1       -2.749   2.814   1.903  0.00  0.00    +0.051 C 
ENDBRANCH  28  29
ENDBRANCH   4  28
TORSDOF 11