REMARK  Name = BDB049643
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.751   0.526  -0.535  0.00  0.00    -0.278 N 
ATOM      2  C   LIG    1       -1.274  -0.650   0.024  0.00  0.00    +0.307 C 
ATOM      3  N   LIG    1       -2.634  -0.596   0.253  0.00  0.00    -0.269 N 
ATOM      4  H   LIG    1       -2.991   0.339   0.373  0.00  0.00    +0.156 HD
ATOM      5  O   LIG    1       -0.563  -1.613   0.296  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1       -3.487  -1.646   0.662  0.00  0.00    +0.038 A 
ATOM      7  C   LIG    1       -4.782  -1.331   1.132  0.00  0.00    -0.028 A 
ATOM      8  C   LIG    1       -5.280   0.086   1.233  0.00  0.00    +0.046 C 
ATOM      9  C   LIG    1       -5.646  -2.372   1.521  0.00  0.00    +0.020 A 
ATOM     10  C   LIG    1       -5.236  -3.700   1.443  0.00  0.00    +0.018 A 
ATOM     11 BR   LIG    1       -6.412  -5.081   1.971  0.00  0.00    -0.050 Br
ATOM     12  C   LIG    1       -3.968  -4.014   0.972  0.00  0.00    +0.017 A 
ATOM     13  C   LIG    1       -3.101  -2.990   0.580  0.00  0.00    +0.025 A 
ENDBRANCH   3   6
BRANCH   1  17
ATOM     14  N   LIG    1        3.488   0.354  -0.852  0.00  0.00    -0.300 NA
ATOM     15  C   LIG    1        2.711  -0.731  -1.439  0.00  0.00    +0.086 C 
ATOM     16  C   LIG    1        1.297  -0.245  -1.770  0.00  0.00    +0.038 C 
ATOM     17  C   LIG    1        0.713   0.669  -0.680  0.00  0.00    +0.080 C 
ATOM     18  C   LIG    1        1.481   0.539   0.642  0.00  0.00    +0.038 C 
ATOM     19  C   LIG    1        2.968   0.843   0.426  0.00  0.00    +0.086 C 
BRANCH  14  20
ATOM     20  C   LIG    1        4.950   0.233  -0.903  0.00  0.00    +0.054 C 
ATOM     21  C   LIG    1        5.401   0.634  -2.320  0.00  0.00    +0.024 C 
BRANCH  20  22
ATOM     22  C   LIG    1        5.580  -1.135  -0.540  0.00  0.00    +0.018 C 
BRANCH  22  24
ATOM     23  C   LIG    1        4.429  -2.398   1.373  0.00  0.00    +0.004 C 
ATOM     24  C   LIG    1        5.580  -1.502   0.949  0.00  0.00    -0.002 C 
ENDBRANCH  22  24
ENDBRANCH  20  22
ENDBRANCH  14  20
ENDBRANCH   1  17
BRANCH   1  25
ATOM     25  C   LIG    1       -1.572   1.394  -1.390  0.00  0.00    +0.144 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -2.339   2.458  -0.636  0.00  0.00    -0.030 A 
ATOM     27  C   LIG    1       -1.814   3.087   0.502  0.00  0.00    +0.005 A 
ATOM     28  C   LIG    1       -2.545   4.070   1.172  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1       -3.802   4.446   0.706  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -4.328   3.845  -0.435  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -3.599   2.861  -1.105  0.00  0.00    +0.005 A 
ENDBRANCH  25  26
ENDBRANCH   1  25
TORSDOF 7