REMARK  Name = BDB054017
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.114   1.260   0.678  0.00  0.00    +0.044 A 
ATOM      2  N   LIG    1       -2.869   0.124   0.881  0.00  0.00    -0.260 N 
ATOM      3  N   LIG    1       -4.194   0.335   0.717  0.00  0.00    -0.133 NA
ATOM      4  C   LIG    1       -4.276   1.632   0.433  0.00  0.00    +0.234 A 
ATOM      5  C   LIG    1       -3.024   2.257   0.385  0.00  0.00    +0.091 A 
ENDROOT
BRANCH   1   6
ATOM      6  C   LIG    1       -0.626   1.328   0.769  0.00  0.00    +0.064 C 
BRANCH   6   7
ATOM      7  C   LIG    1        0.019   1.302  -0.613  0.00  0.00    +0.103 C 
BRANCH   7  10
ATOM      8  N   LIG    1        1.961  -0.128  -1.035  0.00  0.00    -0.190 N 
ATOM      9  H   LIG    1        1.336  -0.760  -1.528  0.00  0.00    +0.176 HD
ATOM     10  C   LIG    1        1.503   1.067  -0.471  0.00  0.00    +0.232 C 
ATOM     11  O   LIG    1        2.232   1.831   0.145  0.00  0.00    -0.274 OA
BRANCH   8  12
ATOM     12  S   LIG    1        3.552  -0.567  -1.193  0.00  0.00    +0.045 S 
ATOM     13  O   LIG    1        3.490  -1.905  -1.746  0.00  0.00    -0.155 OA
ATOM     14  O   LIG    1        4.245   0.494  -1.886  0.00  0.00    -0.155 OA
BRANCH  12  15
ATOM     15  C   LIG    1        4.116  -0.684   0.507  0.00  0.00    +0.188 C 
BRANCH  15  16
ATOM     16  C   LIG    1        5.449  -1.415   0.645  0.00  0.00    +0.024 C 
BRANCH  16  17
ATOM     17  C   LIG    1        6.639  -0.615   0.107  0.00  0.00    +0.001 C 
BRANCH  17  19
ATOM     18  C   LIG    1        9.148  -0.542  -0.136  0.00  0.00    +0.004 C 
ATOM     19  C   LIG    1        7.959  -1.338   0.379  0.00  0.00    -0.003 C 
ENDBRANCH  17  19
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  12  15
ENDBRANCH   8  12
ENDBRANCH   7  10
ENDBRANCH   6   7
ENDBRANCH   1   6
BRANCH   2  20
ATOM     20  C   LIG    1       -2.414  -1.219   1.248  0.00  0.00    +0.180 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -1.797  -1.958   0.077  0.00  0.00    -0.008 A 
ATOM     22  C   LIG    1       -0.530  -2.563   0.137  0.00  0.00    +0.047 A 
ATOM     23 CL   LIG    1        0.456  -2.488   1.553  0.00  0.00    -0.083 Cl
ATOM     24  C   LIG    1       -0.005  -3.246  -0.966  0.00  0.00    +0.040 A 
ATOM     25  C   LIG    1       -0.750  -3.346  -2.136  0.00  0.00    +0.042 A 
ATOM     26 CL   LIG    1       -0.102  -4.178  -3.493  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1       -2.015  -2.776  -2.216  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1       -2.537  -2.093  -1.115  0.00  0.00    +0.008 A 
ENDBRANCH  20  21
ENDBRANCH   2  20
BRANCH   4  29
ATOM     29  O   LIG    1       -5.461   2.233   0.202  0.00  0.00    -0.473 OA
BRANCH  29  30
ATOM     30  C   LIG    1       -6.602   1.405   0.454  0.00  0.00    +0.259 C 
BRANCH  30  31
ATOM     31  C   LIG    1       -7.874   2.220   0.204  0.00  0.00    +0.200 C 
BRANCH  31  32
ATOM     32  O   LIG    1       -8.263   3.026   1.324  0.00  0.00    -0.380 OA
ATOM     33  C   LIG    1       -7.403   4.134   1.553  0.00  0.00    +0.194 C 
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH   4  29
TORSDOF 14