REMARK  Name = BDB061422
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.212   0.357   0.167  0.00  0.00    +0.122 A 
ATOM      2  C   LIG    1        0.875   0.103   1.005  0.00  0.00    +0.054 A 
ATOM      3  C   LIG    1        2.195   0.232   0.532  0.00  0.00    -0.014 A 
ATOM      4  C   LIG    1        2.421   0.623  -0.806  0.00  0.00    -0.017 A 
ATOM      5  C   LIG    1        3.740   0.749  -1.277  0.00  0.00    +0.016 A 
ATOM      6  C   LIG    1        4.832   0.486  -0.441  0.00  0.00    -0.023 A 
ATOM      7  C   LIG    1        4.603   0.112   0.884  0.00  0.00    +0.008 A 
ATOM      8  C   LIG    1        1.321   0.876  -1.638  0.00  0.00    +0.012 A 
ATOM      9  C   LIG    1        3.297  -0.018   1.365  0.00  0.00    +0.009 A 
ATOM     10  C   LIG    1        0.019   0.744  -1.153  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   6  11
ATOM     11  C   LIG    1        6.190   0.661  -0.961  0.00  0.00    +0.028 C 
ATOM     12  C   LIG    1        7.114  -0.298  -1.118  0.00  0.00    +0.080 C 
ATOM     13  C   LIG    1        6.998  -1.757  -0.827  0.00  0.00    +0.258 C 
ATOM     14  O   LIG    1        6.025  -2.336  -0.378  0.00  0.00    -0.269 OA
ATOM     15  N   LIG    1        8.168  -2.384  -1.142  0.00  0.00    -0.243 N 
ATOM     16  H   LIG    1        8.269  -3.378  -1.016  0.00  0.00    +0.159 HD
ATOM     17  C   LIG    1        9.184  -1.644  -1.649  0.00  0.00    +0.283 C 
ATOM     18  O   LIG    1       10.277  -2.063  -1.985  0.00  0.00    -0.262 OA
ATOM     19  S   LIG    1        8.694   0.033  -1.755  0.00  0.00    -0.026 S 
ENDBRANCH   6  11
BRANCH   1  20
ATOM     20  O   LIG    1       -1.533   0.265   0.510  0.00  0.00    -0.483 OA
BRANCH  20  21
ATOM     21  C   LIG    1       -1.828  -0.131   1.849  0.00  0.00    +0.324 C 
BRANCH  21  24
ATOM     22  N   LIG    1       -4.075   0.115   0.958  0.00  0.00    -0.282 N 
ATOM     23  H   LIG    1       -3.503   0.337   0.150  0.00  0.00    +0.155 HD
ATOM     24  C   LIG    1       -3.341  -0.193   2.089  0.00  0.00    +0.255 C 
ATOM     25  O   LIG    1       -3.782  -0.495   3.195  0.00  0.00    -0.272 OA
BRANCH  22  28
ATOM     26  C   LIG    1       -5.121   0.828  -1.647  0.00  0.00    +0.046 C 
ATOM     27  C   LIG    1       -6.002   0.505  -0.469  0.00  0.00    -0.028 A 
ATOM     28  C   LIG    1       -5.475   0.159   0.796  0.00  0.00    +0.036 A 
ATOM     29  C   LIG    1       -6.359  -0.128   1.844  0.00  0.00    +0.024 A 
ATOM     30  C   LIG    1       -7.744  -0.076   1.653  0.00  0.00    +0.017 A 
ATOM     31  C   LIG    1       -8.256   0.265   0.409  0.00  0.00    +0.018 A 
ATOM     32 BR   LIG    1      -10.127   0.336   0.148  0.00  0.00    -0.050 Br
ATOM     33  C   LIG    1       -7.397   0.554  -0.648  0.00  0.00    +0.020 A 
ENDBRANCH  22  28
ENDBRANCH  21  24
ENDBRANCH  20  21
ENDBRANCH   1  20
TORSDOF 5