REMARK  Name = BDB062629
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.724  -2.709  -1.548  0.00  0.00    -0.216 N 
ATOM      2  H   LIG    1       -0.320  -3.612  -1.310  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1        0.071  -1.545  -1.380  0.00  0.00    +0.048 A 
ATOM      4  C   LIG    1        1.050  -1.539  -0.384  0.00  0.00    +0.030 A 
ATOM      5  C   LIG    1        1.793  -0.382  -0.198  0.00  0.00    -0.023 A 
ATOM      6  C   LIG    1        2.858  -0.146   0.823  0.00  0.00    +0.056 C 
ATOM      7  C   LIG    1        3.334   1.268   0.469  0.00  0.00    +0.118 C 
ATOM      8  N   LIG    1        2.444   1.787  -0.583  0.00  0.00    -0.271 N 
ATOM      9  C   LIG    1        2.480   3.063  -1.117  0.00  0.00    +0.217 C 
ATOM     10  O   LIG    1        1.713   3.493  -1.977  0.00  0.00    -0.276 OA
ATOM     11  C   LIG    1        3.552   3.967  -0.556  0.00  0.00    +0.109 C 
ATOM     12  C   LIG    1        1.574   0.755  -0.978  0.00  0.00    +0.040 A 
ATOM     13  C   LIG    1        0.613   0.752  -1.974  0.00  0.00    +0.025 A 
ATOM     14  C   LIG    1       -0.140  -0.410  -2.175  0.00  0.00    +0.026 A 
ENDBRANCH   1   3
BRANCH   1  15
ATOM     15  S   LIG    1       -2.383  -2.651  -1.224  0.00  0.00    +0.076 S 
ATOM     16  O   LIG    1       -3.034  -1.744  -2.142  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1       -2.796  -4.042  -1.170  0.00  0.00    -0.150 OA
BRANCH  15  19
ATOM     18  C   LIG    1       -2.587  -0.658   0.731  0.00  0.00    +0.147 A 
ATOM     19  C   LIG    1       -2.458  -2.026   0.446  0.00  0.00    +0.151 A 
ATOM     20  C   LIG    1       -2.405  -2.973   1.484  0.00  0.00    +0.047 A 
ATOM     21  C   LIG    1       -2.463  -2.551   2.807  0.00  0.00    +0.020 A 
ATOM     22 BR   LIG    1       -2.374  -3.819   4.204  0.00  0.00    -0.050 Br
ATOM     23  C   LIG    1       -2.585  -1.199   3.107  0.00  0.00    +0.019 A 
ATOM     24  C   LIG    1       -2.651  -0.259   2.073  0.00  0.00    +0.049 A 
BRANCH  18  26
ATOM     25  C   LIG    1       -2.558   1.607  -0.047  0.00  0.00    +0.277 C 
ATOM     26  O   LIG    1       -2.643   0.213  -0.315  0.00  0.00    -0.493 OA
ENDBRANCH  18  26
ENDBRANCH  15  19
ENDBRANCH   1  15
TORSDOF 4