REMARK  Name = BDB012125
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.741  -1.173   1.295  0.00  0.00    +0.073 A 
ATOM      2  C   LIG    1        0.502  -1.102   0.677  0.00  0.00    -0.009 A 
ATOM      3  C   LIG    1        1.210   0.187   0.379  0.00  0.00    +0.047 C 
ATOM      4  C   LIG    1        1.037  -2.421   0.371  0.00  0.00    +0.062 A 
ATOM      5  C   LIG    1        0.184  -3.403   0.823  0.00  0.00    +0.069 A 
ATOM      6 BR   LIG    1        0.459  -5.294   0.633  0.00  0.00    -0.042 Br
ATOM      7  S   LIG    1       -1.223  -2.803   1.544  0.00  0.00    -0.066 S 
ENDROOT
BRANCH   4   8
ATOM      8  C   LIG    1        2.303  -2.697  -0.298  0.00  0.00    +0.246 C 
ATOM      9  N   LIG    1        2.438  -2.050  -1.502  0.00  0.00    -0.307 N 
ATOM     10  H   LIG    1        1.704  -1.430  -1.821  0.00  0.00    +0.149 HD
ATOM     11  O   LIG    1        3.159  -3.436   0.174  0.00  0.00    -0.270 OA
BRANCH   9  12
ATOM     12  C   LIG    1        3.668  -2.058  -2.257  0.00  0.00    +0.145 C 
BRANCH  12  13
ATOM     13  C   LIG    1        4.457  -0.827  -1.918  0.00  0.00    +0.037 A 
ATOM     14  C   LIG    1        3.924   0.439  -2.523  0.00  0.00    +0.254 A 
ATOM     15  O   LIG    1        2.894   0.457  -3.193  0.00  0.00    -0.268 OA
ATOM     16  N   LIG    1        4.633   1.587  -2.277  0.00  0.00    -0.326 N 
ATOM     17  H   LIG    1        4.255   2.429  -2.694  0.00  0.00    +0.169 HD
ATOM     18  C   LIG    1        5.765   1.649  -1.505  0.00  0.00    +0.016 A 
ATOM     19  C   LIG    1        6.399   2.994  -1.328  0.00  0.00    +0.063 C 
ATOM     20  C   LIG    1        6.237   0.523  -0.950  0.00  0.00    +0.024 A 
ATOM     21  C   LIG    1        5.575  -0.757  -1.161  0.00  0.00    -0.039 A 
ATOM     22  C   LIG    1        6.237  -1.918  -0.469  0.00  0.00    +0.044 C 
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   4   8
BRANCH   1  23
ATOM     23  N   LIG    1       -1.500  -0.086   1.679  0.00  0.00    -0.322 N 
BRANCH  23  24
ATOM     24  C   LIG    1       -2.723   0.201   0.847  0.00  0.00    +0.074 C 
ATOM     25  C   LIG    1       -2.489  -0.037  -0.660  0.00  0.00    +0.024 C 
ATOM     26  C   LIG    1       -3.672   0.347  -1.562  0.00  0.00    +0.020 C 
ATOM     27  C   LIG    1       -4.747   1.221  -0.881  0.00  0.00    +0.056 C 
ATOM     28  C   LIG    1       -3.963   2.281  -0.086  0.00  0.00    +0.020 C 
ATOM     29  C   LIG    1       -3.165   1.670   1.071  0.00  0.00    +0.024 C 
BRANCH  27  30
ATOM     30  N   LIG    1       -5.696   0.469  -0.019  0.00  0.00    -0.305 NA
ATOM     31  C   LIG    1       -6.725   1.349   0.553  0.00  0.00    +0.104 C 
ATOM     32  C   LIG    1       -6.368  -0.621  -0.736  0.00  0.00    +0.104 C 
ENDBRANCH  27  30
ENDBRANCH  23  24
BRANCH  23  34
ATOM     33  C   LIG    1       -0.451   0.204   3.924  0.00  0.00    +0.024 C 
ATOM     34  C   LIG    1       -1.745   0.004   3.144  0.00  0.00    +0.102 C 
ENDBRANCH  23  34
ENDBRANCH   1  23
TORSDOF 7