REMARK  Name = BDB052498
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.209  -3.399   0.733  0.00  0.00    +0.073 A 
ATOM      2  C   LIG    1       -0.123  -2.981   0.692  0.00  0.00    +0.108 A 
ATOM      3  C   LIG    1       -1.205  -3.842   0.708  0.00  0.00    +0.180 A 
ATOM      4  N   LIG    1       -2.385  -3.156   0.650  0.00  0.00    -0.208 NA
ATOM      5  C   LIG    1       -2.061  -1.872   0.606  0.00  0.00    +0.141 A 
ATOM      6  N   LIG    1       -1.079  -5.184   0.769  0.00  0.00    -0.233 NA
ATOM      7  C   LIG    1        0.206  -5.607   0.819  0.00  0.00    +0.130 A 
ATOM      8  N   LIG    1       -0.691  -1.737   0.625  0.00  0.00    -0.335 N 
ATOM      9  H   LIG    1       -0.164  -0.878   0.588  0.00  0.00    +0.167 HD
ATOM     10  C   LIG    1        1.346  -4.796   0.806  0.00  0.00    +0.059 A 
ATOM     11 BR   LIG    1        3.030  -5.667   0.915  0.00  0.00    -0.047 Br
ENDROOT
BRANCH   1  15
ATOM     12  N   LIG    1        4.220  -0.452   0.731  0.00  0.00    -0.294 NA
ATOM     13  C   LIG    1        4.249  -1.472   1.789  0.00  0.00    +0.103 C 
ATOM     14  C   LIG    1        2.870  -2.155   1.985  0.00  0.00    +0.120 C 
ATOM     15  N   LIG    1        2.200  -2.435   0.700  0.00  0.00    -0.325 N 
ATOM     16  C   LIG    1        3.068  -2.401  -0.482  0.00  0.00    +0.120 C 
ATOM     17  C   LIG    1        3.808  -1.038  -0.565  0.00  0.00    +0.103 C 
BRANCH  12  18
ATOM     18  C   LIG    1        5.480   0.301   0.658  0.00  0.00    +0.143 C 
BRANCH  18  23
ATOM     19  C   LIG    1        5.401   3.942  -2.940  0.00  0.00    +0.089 C 
ATOM     20  C   LIG    1        5.334   3.063  -1.761  0.00  0.00    +0.135 A 
ATOM     21  O   LIG    1        4.864   3.624  -0.616  0.00  0.00    -0.360 OA
ATOM     22  N   LIG    1        4.865   2.681   0.396  0.00  0.00    -0.082 NA
ATOM     23  C   LIG    1        5.327   1.550  -0.158  0.00  0.00    +0.098 A 
ATOM     24  C   LIG    1        5.649   1.748  -1.523  0.00  0.00    +0.072 A 
ENDBRANCH  18  23
ENDBRANCH  12  18
ENDBRANCH   1  15
BRANCH   5  25
ATOM     25  C   LIG    1       -3.003  -0.749   0.535  0.00  0.00    +0.017 A 
ATOM     26  C   LIG    1       -2.596   0.589   0.645  0.00  0.00    +0.012 A 
ATOM     27  C   LIG    1       -3.529   1.631   0.571  0.00  0.00    +0.005 A 
ATOM     28  C   LIG    1       -4.890   1.360   0.384  0.00  0.00    -0.033 A 
ATOM     29  C   LIG    1       -5.301   0.026   0.281  0.00  0.00    +0.005 A 
ATOM     30  C   LIG    1       -4.369  -1.013   0.356  0.00  0.00    +0.012 A 
BRANCH  28  31
ATOM     31  C   LIG    1       -5.903   2.485   0.321  0.00  0.00    +0.119 C 
BRANCH  31  32
ATOM     32  N   LIG    1       -6.688   2.500  -0.926  0.00  0.00    -0.304 NA
ATOM     33  C   LIG    1       -5.858   2.856  -2.079  0.00  0.00    +0.104 C 
ATOM     34  C   LIG    1       -7.802   3.442  -0.805  0.00  0.00    +0.104 C 
ENDBRANCH  31  32
ENDBRANCH  28  31
ENDBRANCH   5  25
TORSDOF 6