REMARK  Name = BDB003025
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.573  -1.227  -1.135  0.00  0.00    +0.123 C 
ATOM      2  C   LIG    1       -0.268  -2.671  -0.855  0.00  0.00    +0.212 C 
ATOM      3  O   LIG    1        0.853  -3.025  -0.492  0.00  0.00    -0.285 OA
ATOM      4  C   LIG    1       -1.343  -3.653  -1.002  0.00  0.00    +0.035 A 
ATOM      5  C   LIG    1       -2.579  -3.252  -1.479  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1       -3.600  -4.199  -1.642  0.00  0.00    +0.012 A 
ATOM      7  C   LIG    1       -3.376  -5.539  -1.320  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -2.132  -5.939  -0.837  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -2.825  -1.843  -1.826  0.00  0.00    +0.213 C 
ATOM     10  O   LIG    1       -3.860  -1.573  -2.431  0.00  0.00    -0.285 OA
ATOM     11  C   LIG    1       -1.113  -4.999  -0.679  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1       -1.817  -0.781  -1.439  0.00  0.00    +0.149 C 
ENDROOT
BRANCH   1  15
ATOM     13  N   LIG    1        2.219   0.740  -0.253  0.00  0.00    -0.338 N 
ATOM     14  C   LIG    1        1.354  -0.262  -0.018  0.00  0.00    +0.181 A 
ATOM     15  N   LIG    1        0.476  -0.312  -1.032  0.00  0.00    -0.302 N 
ATOM     16  C   LIG    1        0.777   0.704  -1.930  0.00  0.00    +0.110 A 
ATOM     17  C   LIG    1        1.849   1.383  -1.422  0.00  0.00    +0.105 A 
BRANCH  13  18
ATOM     18  C   LIG    1        3.266   1.155   0.673  0.00  0.00    +0.123 C 
BRANCH  18  19
ATOM     19  C   LIG    1        4.553   0.374   0.410  0.00  0.00    +0.024 C 
BRANCH  19  21
ATOM     20  C   LIG    1        5.438   0.400   2.800  0.00  0.00    +0.007 C 
ATOM     21  C   LIG    1        5.734   0.720   1.334  0.00  0.00    -0.016 C 
ATOM     22  C   LIG    1        6.182   2.174   1.184  0.00  0.00    +0.007 C 
ENDBRANCH  19  21
ENDBRANCH  18  19
ENDBRANCH  13  18
ENDBRANCH   1  15
BRANCH  12  23
ATOM     23  N   LIG    1       -2.415   0.453  -1.449  0.00  0.00    -0.092 NA
BRANCH  23  24
ATOM     24  S   LIG    1       -1.917   1.476  -0.325  0.00  0.00    +0.092 S 
ATOM     25  O   LIG    1       -1.428   0.867   0.915  0.00  0.00    -0.148 OA
ATOM     26  O   LIG    1       -1.077   2.565  -0.822  0.00  0.00    -0.148 OA
BRANCH  24  27
ATOM     27  C   LIG    1       -3.406   2.346   0.224  0.00  0.00    +0.110 A 
ATOM     28  C   LIG    1       -3.782   3.532  -0.410  0.00  0.00    +0.030 A 
ATOM     29  C   LIG    1       -4.924   4.207   0.024  0.00  0.00    +0.017 A 
ATOM     30  C   LIG    1       -5.670   3.691   1.085  0.00  0.00    +0.018 A 
ATOM     31 BR   LIG    1       -7.217   4.609   1.672  0.00  0.00    -0.050 Br
ATOM     32  C   LIG    1       -5.287   2.508   1.721  0.00  0.00    +0.017 A 
ATOM     33  C   LIG    1       -4.146   1.831   1.291  0.00  0.00    +0.030 A 
ENDBRANCH  24  27
ENDBRANCH  23  24
ENDBRANCH  12  23
TORSDOF 7