REMARK  Name = BDB002001
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.011  -1.372  -2.407  0.00  0.00    +0.039 A 
ATOM      2  C   LIG    1       -0.686  -0.153  -2.509  0.00  0.00    +0.043 A 
ATOM      3  C   LIG    1       -2.086  -0.141  -2.620  0.00  0.00    +0.124 A 
ATOM      4  C   LIG    1       -2.801  -1.342  -2.662  0.00  0.00    +0.067 A 
ATOM      5 CL   LIG    1       -4.518  -1.443  -2.804  0.00  0.00    -0.082 Cl
ATOM      6  C   LIG    1       -2.107  -2.557  -2.583  0.00  0.00    +0.023 A 
ATOM      7  C   LIG    1       -0.716  -2.575  -2.462  0.00  0.00    +0.014 A 
ENDROOT
BRANCH   1  13
ATOM      8  C   LIG    1        4.165  -0.701   2.551  0.00  0.00    +0.403 C 
ATOM      9  N   LIG    1        3.505  -0.685   1.340  0.00  0.00    -0.264 N 
ATOM     10  C   LIG    1        2.330   0.144   1.072  0.00  0.00    +0.130 C 
ATOM     11  C   LIG    1        1.402  -0.479   0.019  0.00  0.00    +0.127 C 
ATOM     12  N   LIG    1        2.096  -0.884  -1.213  0.00  0.00    -0.295 N 
ATOM     13  C   LIG    1        1.464  -1.412  -2.334  0.00  0.00    +0.247 C 
ATOM     14  O   LIG    1        2.054  -1.935  -3.275  0.00  0.00    -0.270 OA
ATOM     15  C   LIG    1        3.561  -0.970  -1.136  0.00  0.00    +0.127 C 
ATOM     16  C   LIG    1        4.037  -1.476   0.230  0.00  0.00    +0.130 C 
ATOM     17  O   LIG    1        5.148  -1.395   2.780  0.00  0.00    -0.226 OA
BRANCH   8  18
ATOM     18  O   LIG    1        3.604   0.146   3.456  0.00  0.00    -0.451 OA
BRANCH  18  20
ATOM     19  C   LIG    1        5.369   1.206   4.730  0.00  0.00    +0.048 C 
ATOM     20  C   LIG    1        4.235   0.199   4.744  0.00  0.00    +0.230 C 
ENDBRANCH  18  20
ENDBRANCH   8  18
ENDBRANCH   1  13
BRANCH   3  21
ATOM     21  S   LIG    1       -2.896   1.430  -2.723  0.00  0.00    +0.062 S 
ATOM     22  O   LIG    1       -3.633   1.460  -3.966  0.00  0.00    -0.153 OA
ATOM     23  O   LIG    1       -1.915   2.452  -2.417  0.00  0.00    -0.153 OA
BRANCH  21  24
ATOM     24  N   LIG    1       -3.991   1.413  -1.420  0.00  0.00    -0.172 NA
ATOM     25  C   LIG    1       -3.378   1.411  -0.056  0.00  0.00    +0.137 C 
ATOM     26  C   LIG    1       -4.480   1.250   0.998  0.00  0.00    +0.177 C 
ATOM     27  O   LIG    1       -5.445   2.307   0.901  0.00  0.00    -0.377 OA
ATOM     28  C   LIG    1       -6.064   2.301  -0.395  0.00  0.00    +0.177 C 
ATOM     29  C   LIG    1       -5.027   2.493  -1.507  0.00  0.00    +0.137 C 
ENDBRANCH  21  24
ENDBRANCH   3  21
TORSDOF 5