REMARK  Name = BDB012232
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -2.376   1.300  -1.935  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1       -1.424   1.790  -1.318  0.00  0.00    +0.216 C 
ATOM      3  N   LIG    1       -0.382   1.003  -0.841  0.00  0.00    -0.301 N 
ATOM      4  C   LIG    1       -0.398  -0.435  -1.126  0.00  0.00    +0.108 C 
ATOM      5  C   LIG    1        1.010  -0.967  -1.364  0.00  0.00    +0.032 C 
ATOM      6  C   LIG    1        1.918  -0.733  -0.147  0.00  0.00    +0.080 C 
ATOM      7  C   LIG    1        1.422   0.409   0.754  0.00  0.00    +0.032 C 
ATOM      8  C   LIG    1        0.735   1.511  -0.044  0.00  0.00    +0.108 C 
ENDROOT
BRANCH   6   9
ATOM      9  C   LIG    1        3.322  -0.485  -0.580  0.00  0.00    +0.221 A 
ATOM     10  O   LIG    1        4.258  -1.425  -0.245  0.00  0.00    -0.420 OA
ATOM     11  C   LIG    1        5.407  -0.861  -0.741  0.00  0.00    +0.248 A 
ATOM     12  N   LIG    1        5.184   0.297  -1.329  0.00  0.00    -0.107 NA
ATOM     13  N   LIG    1        3.832   0.544  -1.219  0.00  0.00    -0.112 NA
BRANCH  11  14
ATOM     14  C   LIG    1        6.655  -1.587  -0.536  0.00  0.00    +0.039 A 
ATOM     15  C   LIG    1        6.691  -2.832   0.120  0.00  0.00    +0.016 A 
ATOM     16  C   LIG    1        7.904  -3.499   0.319  0.00  0.00    +0.039 A 
ATOM     17  C   LIG    1        9.085  -2.924  -0.133  0.00  0.00    +0.123 A 
ATOM     18  F   LIG    1       10.247  -3.558   0.067  0.00  0.00    -0.205 F 
ATOM     19  C   LIG    1        9.075  -1.700  -0.788  0.00  0.00    +0.039 A 
ATOM     20  C   LIG    1        7.863  -1.034  -0.991  0.00  0.00    +0.016 A 
ENDBRANCH  11  14
ENDBRANCH   6   9
BRANCH   2  21
ATOM     21  C   LIG    1       -1.339   3.288  -1.083  0.00  0.00    +0.106 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -2.635   4.019  -1.436  0.00  0.00    +0.079 C 
BRANCH  22  23
ATOM     23  S   LIG    1       -3.878   3.881  -0.095  0.00  0.00    -0.153 S 
BRANCH  23  24
ATOM     24  C   LIG    1       -5.055   2.691  -0.831  0.00  0.00    +0.143 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -5.131   1.444   0.030  0.00  0.00    +0.120 A 
ATOM     26  N   LIG    1       -4.337   0.394  -0.357  0.00  0.00    -0.310 N 
ATOM     27  H   LIG    1       -3.677   0.513  -1.126  0.00  0.00    +0.170 HD
ATOM     28  C   LIG    1       -4.233  -0.777   0.347  0.00  0.00    +0.259 A 
ATOM     29  O   LIG    1       -3.440  -1.663   0.050  0.00  0.00    -0.267 OA
ATOM     30  C   LIG    1       -5.128  -0.893   1.511  0.00  0.00    +0.065 A 
ATOM     31  C   LIG    1       -5.929   0.208   1.818  0.00  0.00    +0.078 A 
ATOM     32  C   LIG    1       -6.769   0.129   2.932  0.00  0.00    +0.028 A 
ATOM     33  C   LIG    1       -6.810  -1.032   3.712  0.00  0.00    +0.002 A 
ATOM     34  C   LIG    1       -6.009  -2.128   3.385  0.00  0.00    +0.001 A 
ATOM     35  C   LIG    1       -5.158  -2.061   2.283  0.00  0.00    +0.015 A 
ATOM     36  N   LIG    1       -5.915   1.393   1.062  0.00  0.00    -0.233 NA
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH   2  21
TORSDOF 7