REMARK  Name = BDB039700
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.138  -0.623   1.008  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        2.444  -0.851  -0.338  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        1.689  -0.939  -1.013  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        2.988  -0.497   1.876  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -3.797  -0.306   0.555  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -2.575  -0.486  -0.112  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -1.407  -0.445   0.652  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -1.375  -0.238   2.023  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.005  -0.272   2.389  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.716  -0.498   1.231  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -2.589  -0.055   2.697  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -0.144  -0.603   0.167  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -3.778  -0.093   1.948  0.00  0.00    +0.024 A 
BRANCH   5  14
ATOM     14  N   LIG    1       -5.046  -0.330  -0.098  0.00  0.00    -0.333 N 
ATOM     15  C   LIG    1       -5.803  -1.546   0.235  0.00  0.00    +0.129 C 
BRANCH  14  17
ATOM     16  C   LIG    1       -4.811   1.525  -1.722  0.00  0.00    +0.024 C 
ATOM     17  C   LIG    1       -5.114   0.046  -1.520  0.00  0.00    +0.101 C 
ENDBRANCH  14  17
ENDBRANCH   5  14
ENDBRANCH   1  10
BRANCH   2  18
ATOM     18  S   LIG    1        3.908  -1.407  -0.879  0.00  0.00    +0.076 S 
ATOM     19  O   LIG    1        3.709  -1.649  -2.293  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1        4.318  -2.462   0.020  0.00  0.00    -0.150 OA
BRANCH  18  21
ATOM     21  C   LIG    1        5.025  -0.042  -0.753  0.00  0.00    +0.127 A 
ATOM     22  C   LIG    1        6.404  -0.253  -0.830  0.00  0.00    +0.068 A 
ATOM     23 CL   LIG    1        7.132  -1.792  -1.119  0.00  0.00    -0.082 Cl
ATOM     24  C   LIG    1        7.276   0.838  -0.712  0.00  0.00    +0.022 A 
ATOM     25  C   LIG    1        6.778   2.128  -0.530  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1        5.404   2.341  -0.475  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1        4.526   1.261  -0.591  0.00  0.00    +0.030 A 
ENDBRANCH  18  21
ENDBRANCH   2  18
TORSDOF 5