REMARK  Name = BDB047456
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.109   1.736   0.202  0.00  0.00    +0.142 A 
ATOM      2  N   LIG    1        1.039   1.359  -0.761  0.00  0.00    -0.329 N 
ATOM      3  C   LIG    1        0.400   0.961  -1.929  0.00  0.00    +0.051 A 
ATOM      4  C   LIG    1       -0.974   1.031  -1.690  0.00  0.00    +0.016 A 
ATOM      5  C   LIG    1       -1.866   0.666  -2.723  0.00  0.00    +0.031 A 
ATOM      6  C   LIG    1       -1.361   0.238  -3.951  0.00  0.00    +0.042 A 
ATOM      7  C   LIG    1        0.008   0.168  -4.173  0.00  0.00    +0.022 A 
ATOM      8 CL   LIG    1       -2.450  -0.210  -5.207  0.00  0.00    -0.084 Cl
ATOM      9  C   LIG    1        0.912   0.526  -3.167  0.00  0.00    +0.028 A 
ATOM     10  C   LIG    1       -1.137   1.491  -0.354  0.00  0.00    +0.052 A 
ENDROOT
BRANCH   1  12
ATOM     11  O   LIG    1       -0.252   2.058   2.552  0.00  0.00    -0.243 OA
ATOM     12  C   LIG    1        0.390   2.226   1.527  0.00  0.00    +0.355 C 
BRANCH  12  13
ATOM     13  O   LIG    1        1.497   2.996   1.560  0.00  0.00    -0.476 OA
ATOM     14  H   LIG    1        1.512   3.282   2.498  0.00  0.00    +0.295 HD
ENDBRANCH  12  13
ENDBRANCH   1  12
BRANCH   2  15
ATOM     15  C   LIG    1        2.491   1.307  -0.570  0.00  0.00    +0.157 C 
BRANCH  15  16
ATOM     16  C   LIG    1        2.909   0.247   0.425  0.00  0.00    -0.028 A 
ATOM     17  C   LIG    1        3.786   0.575   1.471  0.00  0.00    +0.007 A 
ATOM     18  C   LIG    1        4.196  -0.396   2.388  0.00  0.00    +0.020 A 
ATOM     19  C   LIG    1        3.740  -1.706   2.260  0.00  0.00    +0.041 A 
ATOM     20 CL   LIG    1        4.245  -2.901   3.389  0.00  0.00    -0.084 Cl
ATOM     21  C   LIG    1        2.882  -2.054   1.220  0.00  0.00    +0.020 A 
ATOM     22  C   LIG    1        2.473  -1.083   0.302  0.00  0.00    +0.007 A 
ENDBRANCH  15  16
ENDBRANCH   2  15
BRANCH  10  23
ATOM     23  S   LIG    1       -2.699   1.756   0.411  0.00  0.00    -0.086 S 
BRANCH  23  24
ATOM     24  C   LIG    1       -3.199   0.078   0.758  0.00  0.00    +0.013 A 
ATOM     25  C   LIG    1       -2.498  -0.705   1.682  0.00  0.00    +0.015 A 
ATOM     26  C   LIG    1       -2.901  -2.016   1.944  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -4.009  -2.550   1.288  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1       -4.719  -1.772   0.375  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1       -4.318  -0.460   0.114  0.00  0.00    +0.015 A 
ENDBRANCH  23  24
ENDBRANCH  10  23
TORSDOF 6