REMARK  Name = BDB031657
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.623  -2.112   1.105  0.00  0.00    -0.214 N 
ATOM      2  H   LIG    1       -0.933  -1.900   2.049  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1  10
ATOM      3  C   LIG    1        4.468  -0.206  -0.830  0.00  0.00    +0.044 C 
ATOM      4  C   LIG    1        3.139  -0.661  -0.284  0.00  0.00    -0.040 A 
ATOM      5  C   LIG    1        2.360   0.116   0.616  0.00  0.00    +0.022 A 
ATOM      6  C   LIG    1        1.136  -0.395   1.069  0.00  0.00    +0.071 A 
ATOM      7  N   LIG    1        0.583   0.550   1.908  0.00  0.00    -0.358 N 
ATOM      8  H   LIG    1       -0.315   0.456   2.363  0.00  0.00    +0.165 HD
ATOM      9  C   LIG    1        1.406   1.637   2.012  0.00  0.00    +0.102 A 
ATOM     10  C   LIG    1        0.644  -1.644   0.669  0.00  0.00    +0.072 A 
ATOM     11  C   LIG    1        1.409  -2.390  -0.225  0.00  0.00    +0.027 A 
ATOM     12  C   LIG    1        2.513   1.401   1.227  0.00  0.00    +0.077 A 
ATOM     13  C   LIG    1        2.632  -1.912  -0.689  0.00  0.00    +0.006 A 
BRANCH  12  14
ATOM     14  C   LIG    1        3.598   2.320   1.074  0.00  0.00    +0.101 C 
ATOM     15  N   LIG    1        4.476   3.069   0.950  0.00  0.00    -0.191 NA
ENDBRANCH  12  14
ENDBRANCH   1  10
BRANCH   1  16
ATOM     16  S   LIG    1       -1.896  -2.193  -0.001  0.00  0.00    +0.076 S 
ATOM     17  O   LIG    1       -1.541  -3.116  -1.059  0.00  0.00    -0.150 OA
ATOM     18  O   LIG    1       -3.102  -2.384   0.776  0.00  0.00    -0.150 OA
BRANCH  16  19
ATOM     19  C   LIG    1       -1.951  -0.554  -0.685  0.00  0.00    +0.150 A 
ATOM     20  C   LIG    1       -2.422   0.523   0.076  0.00  0.00    +0.157 A 
ATOM     21  C   LIG    1       -2.421   1.806  -0.480  0.00  0.00    +0.048 A 
ATOM     22  C   LIG    1       -2.001   2.000  -1.798  0.00  0.00    +0.004 A 
ATOM     23  C   LIG    1       -1.565   0.919  -2.563  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -1.538  -0.360  -2.009  0.00  0.00    +0.032 A 
BRANCH  20  25
ATOM     25  O   LIG    1       -2.770   0.344   1.387  0.00  0.00    -0.404 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -4.152   0.631   1.623  0.00  0.00    +0.575 C 
ATOM     27  F   LIG    1       -4.946   0.141   0.651  0.00  0.00    -0.133 F 
ATOM     28  F   LIG    1       -4.334   1.967   1.720  0.00  0.00    -0.133 F 
ATOM     29  F   LIG    1       -4.507   0.077   2.802  0.00  0.00    -0.133 F 
ENDBRANCH  25  26
ENDBRANCH  20  25
ENDBRANCH  16  19
ENDBRANCH   1  16
TORSDOF 6