REMARK  Name = BDB044994
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        3.214   2.964   0.675  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1        1.997   2.917   0.506  0.00  0.00    +0.262 A 
ATOM      3  C   LIG    1        1.255   1.631   0.186  0.00  0.00    +0.103 A 
ATOM      4  C   LIG    1       -0.087   1.643  -0.069  0.00  0.00    +0.053 A 
ATOM      5  C   LIG    1       -0.779   2.912  -0.030  0.00  0.00    +0.028 A 
ATOM      6  C   LIG    1       -0.068   4.036   0.289  0.00  0.00    +0.090 A 
ATOM      7  S   LIG    1       -0.964   5.457   0.322  0.00  0.00    -0.064 S 
ATOM      8  C   LIG    1       -2.369   4.589  -0.088  0.00  0.00    +0.057 A 
ATOM      9 BR   LIG    1       -4.080   5.415  -0.297  0.00  0.00    -0.042 Br
ATOM     10  C   LIG    1       -2.152   3.238  -0.249  0.00  0.00    +0.034 A 
ATOM     11  N   LIG    1        1.263   4.078   0.564  0.00  0.00    -0.316 N 
ATOM     12  H   LIG    1        1.738   4.945   0.772  0.00  0.00    +0.169 HD
ENDROOT
BRANCH   3  13
ATOM     13  C   LIG    1        2.013   0.428   0.130  0.00  0.00    +0.146 A 
ATOM     14  N   LIG    1        1.976  -0.317  -1.028  0.00  0.00    -0.338 N 
ATOM     15  H   LIG    1        1.409  -0.101  -1.835  0.00  0.00    +0.167 HD
ATOM     16  C   LIG    1        2.755  -1.431  -0.858  0.00  0.00    +0.066 A 
ATOM     17  C   LIG    1        3.252  -1.302   0.433  0.00  0.00    +0.089 A 
ATOM     18  C   LIG    1        4.107  -2.292   0.939  0.00  0.00    +0.030 A 
ATOM     19  C   LIG    1        4.429  -3.383   0.122  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1        3.909  -3.487  -1.171  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1        3.055  -2.509  -1.694  0.00  0.00    +0.028 A 
ATOM     22  N   LIG    1        2.779  -0.160   1.030  0.00  0.00    -0.227 NA
ENDBRANCH   3  13
BRANCH   4  23
ATOM     23  N   LIG    1       -0.838   0.497  -0.396  0.00  0.00    -0.339 N 
ATOM     24  H   LIG    1       -1.767   0.757  -0.739  0.00  0.00    +0.146 HD
BRANCH  23  25
ATOM     25  C   LIG    1       -1.058  -0.587   0.596  0.00  0.00    +0.084 C 
ATOM     26  C   LIG    1       -2.302  -0.255   1.456  0.00  0.00    +0.103 C 
ATOM     27  N   LIG    1       -3.521  -0.170   0.628  0.00  0.00    -0.314 NA
ATOM     28  H   LIG    1       -4.309   0.063   1.235  0.00  0.00    +0.122 HD
ATOM     29  C   LIG    1       -3.788  -1.461  -0.014  0.00  0.00    +0.081 C 
ATOM     30  C   LIG    1       -2.630  -1.899  -0.909  0.00  0.00    +0.017 C 
ATOM     31  C   LIG    1       -1.295  -1.902  -0.160  0.00  0.00    +0.025 C 
ENDBRANCH  23  25
ENDBRANCH   4  23
TORSDOF 3