REMARK  Name = BDB023212
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.931   2.709   0.133  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.541   2.325   0.995  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.559   2.138  -1.091  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.261   2.220  -2.089  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.703   1.427  -1.034  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.109   0.757  -2.162  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.303   0.167  -1.888  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.685   0.443  -0.586  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.900  -0.089  -0.140  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.677  -0.872  -1.000  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.261  -1.147  -2.311  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        4.330   0.147   1.108  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.048  -0.608  -2.776  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.656   1.254  -0.041  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.067  -1.929  -3.168  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        4.640  -2.681  -4.315  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        5.997  -3.390  -4.248  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        6.030  -2.925  -2.789  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -2.421   3.378   0.418  0.00  0.00    +0.076 S 
ATOM     20  O   LIG    1       -2.514   3.628   1.841  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.635   4.457  -0.522  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -3.635   0.939   0.883  0.00  0.00    +0.086 A 
ATOM     23  C   LIG    1       -3.554   2.064   0.053  0.00  0.00    +0.123 A 
ATOM     24  C   LIG    1       -4.428   2.206  -1.032  0.00  0.00    +0.029 A 
ATOM     25  C   LIG    1       -5.379   1.218  -1.293  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -5.465   0.095  -0.470  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -4.597  -0.047   0.614  0.00  0.00    +0.017 A 
BRANCH  22  28
ATOM     28  C   LIG    1       -2.689   0.719   1.999  0.00  0.00    +0.341 C 
ATOM     29  O   LIG    1       -1.480   0.853   1.898  0.00  0.00    -0.245 OA
BRANCH  28  30
ATOM     30  O   LIG    1       -3.386   0.360   3.102  0.00  0.00    -0.458 OA
BRANCH  30  32
ATOM     31  C   LIG    1       -2.063  -1.258   4.323  0.00  0.00    +0.052 C 
ATOM     32  C   LIG    1       -2.614   0.163   4.301  0.00  0.00    +0.171 C 
ATOM     33  C   LIG    1       -3.548   0.399   5.481  0.00  0.00    +0.052 C 
ENDBRANCH  30  32
ENDBRANCH  28  30
ENDBRANCH  22  28
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 7