REMARK  Name = BDB023192
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.822   1.365  -1.057  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.811   0.926  -1.969  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.741   1.283  -0.176  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.842   1.527   1.018  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.475   0.824  -0.817  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.512   0.428  -0.009  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.535   0.030  -0.811  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.175   0.157  -2.143  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.116  -0.219  -3.108  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.368  -0.701  -2.712  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.712  -0.808  -1.355  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        2.826  -0.129  -4.413  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.771  -0.445  -0.375  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        0.852   0.670  -2.143  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.977  -1.309  -0.975  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        7.191  -1.276  -1.744  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        7.926  -1.600  -0.440  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        6.674  -1.058   0.257  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -3.368   1.761  -0.588  0.00  0.00    +0.082 S 
ATOM     20  O   LIG    1       -3.284   3.124  -0.108  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -4.202   1.432  -1.726  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -4.493   1.104   1.837  0.00  0.00    +0.151 A 
ATOM     23  C   LIG    1       -3.790   0.639   0.718  0.00  0.00    +0.191 A 
ATOM     24  C   LIG    1       -3.438  -0.723   0.629  0.00  0.00    +0.151 A 
ATOM     25  C   LIG    1       -3.843  -1.599   1.647  0.00  0.00    +0.048 A 
ATOM     26  C   LIG    1       -4.555  -1.131   2.751  0.00  0.00    +0.007 A 
ATOM     27  C   LIG    1       -4.883   0.216   2.844  0.00  0.00    +0.048 A 
BRANCH  22  28
ATOM     28  O   LIG    1       -4.927   2.398   1.938  0.00  0.00    -0.490 OA
BRANCH  28  30
ATOM     29  C   LIG    1       -4.566   4.587   2.828  0.00  0.00    +0.048 C 
ATOM     30  C   LIG    1       -4.147   3.130   2.895  0.00  0.00    +0.226 C 
ENDBRANCH  28  30
ENDBRANCH  22  28
BRANCH  24  31
ATOM     31  O   LIG    1       -2.766  -1.156  -0.485  0.00  0.00    -0.484 OA
BRANCH  31  32
ATOM     32  C   LIG    1       -1.897  -2.295  -0.354  0.00  0.00    +0.301 C 
BRANCH  32  33
ATOM     33  C   LIG    1       -2.471  -3.531  -1.034  0.00  0.00    +0.378 C 
ATOM     34  F   LIG    1       -3.630  -3.915  -0.448  0.00  0.00    -0.206 F 
ATOM     35  F   LIG    1       -2.746  -3.267  -2.336  0.00  0.00    -0.206 F 
ENDBRANCH  32  33
ENDBRANCH  31  32
ENDBRANCH  24  31
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 9