REMARK  Name = BDB002595
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.386  -1.656  -0.428  0.00  0.00    +0.046 C 
ATOM      2  C   LIG    1        1.644  -0.212  -0.073  0.00  0.00    -0.015 A 
ATOM      3  C   LIG    1        2.969   0.290  -0.051  0.00  0.00    +0.063 A 
ATOM      4  C   LIG    1        3.235   1.597   0.374  0.00  0.00    +0.015 A 
ATOM      5  C   LIG    1        2.189   2.436   0.731  0.00  0.00    +0.003 A 
ATOM      6  C   LIG    1        0.873   1.978   0.653  0.00  0.00    +0.023 A 
ATOM      7  C   LIG    1        0.578   0.669   0.246  0.00  0.00    +0.037 A 
ENDROOT
BRANCH   7   8
ATOM      8  N   LIG    1       -0.757   0.205   0.120  0.00  0.00    -0.279 N 
ATOM      9  H   LIG    1       -0.866  -0.719  -0.262  0.00  0.00    +0.155 HD
ATOM     10  C   LIG    1       -1.938   0.864   0.446  0.00  0.00    +0.284 C 
ATOM     11  O   LIG    1       -1.992   1.978   0.958  0.00  0.00    -0.266 OA
BRANCH  10  12
ATOM     12  C   LIG    1       -3.145   0.104   0.137  0.00  0.00    +0.191 A 
ATOM     13  O   LIG    1       -4.350   0.660   0.487  0.00  0.00    -0.444 OA
ATOM     14  C   LIG    1       -5.331  -0.199   0.114  0.00  0.00    +0.171 A 
ATOM     15 BR   LIG    1       -7.188   0.112   0.381  0.00  0.00    -0.008 Br
ATOM     16  C   LIG    1       -4.789  -1.312  -0.479  0.00  0.00    +0.058 A 
ATOM     17  C   LIG    1       -3.383  -1.121  -0.468  0.00  0.00    +0.056 A 
ENDBRANCH  10  12
ENDBRANCH   7   8
BRANCH   3  18
ATOM     18  C   LIG    1        4.153  -0.496  -0.463  0.00  0.00    +0.337 C 
ATOM     19  O   LIG    1        5.232  -0.513   0.098  0.00  0.00    -0.245 OA
BRANCH  18  20
ATOM     20  O   LIG    1        3.949  -1.142  -1.624  0.00  0.00    -0.477 OA
ATOM     21  H   LIG    1        4.818  -1.552  -1.821  0.00  0.00    +0.295 HD
ENDBRANCH  18  20
ENDBRANCH   3  18
TORSDOF 4