REMARK  Name = BDB013990
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.642  -0.720  -0.424  0.00  0.00    +0.160 C 
ATOM      2  C   LIG    1        0.684  -0.537   0.771  0.00  0.00    +0.240 C 
ATOM      3  O   LIG    1        1.017   0.183   1.720  0.00  0.00    -0.273 OA
ATOM      4  N   LIG    1       -0.572  -1.146   0.689  0.00  0.00    -0.265 N 
ATOM      5  C   LIG    1       -0.906  -2.171  -0.256  0.00  0.00    +0.040 A 
ATOM      6  C   LIG    1        0.041  -3.139  -0.654  0.00  0.00    -0.026 A 
ATOM      7  C   LIG    1       -0.309  -4.106  -1.612  0.00  0.00    +0.005 A 
ATOM      8  C   LIG    1       -1.592  -4.142  -2.152  0.00  0.00    +0.000 A 
ATOM      9  C   LIG    1       -2.542  -3.221  -1.731  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1        1.400  -3.223  -0.009  0.00  0.00    +0.039 C 
ATOM     11  C   LIG    1       -2.204  -2.249  -0.785  0.00  0.00    +0.024 A 
ATOM     12  C   LIG    1        2.319  -2.086  -0.425  0.00  0.00    +0.036 C 
ENDROOT
BRANCH   1  14
ATOM     13  C   LIG    1        3.362   0.755  -1.456  0.00  0.00    +0.230 C 
ATOM     14  N   LIG    1        2.635   0.352  -0.361  0.00  0.00    -0.303 N 
ATOM     15  H   LIG    1        2.691   0.866   0.514  0.00  0.00    +0.149 HD
ATOM     16  O   LIG    1        3.263   0.212  -2.555  0.00  0.00    -0.274 OA
BRANCH  13  17
ATOM     17  C   LIG    1        4.294   1.957  -1.189  0.00  0.00    +0.137 C 
ATOM     18  C   LIG    1        3.468   3.240  -1.214  0.00  0.00    +0.034 C 
BRANCH  17  20
ATOM     19  C   LIG    1        6.386   1.040  -2.017  0.00  0.00    +0.101 C 
ATOM     20  N   LIG    1        5.349   2.046  -2.220  0.00  0.00    -0.309 NA
ATOM     21  H   LIG    1        4.902   1.864  -3.125  0.00  0.00    +0.122 HD
ENDBRANCH  17  20
ENDBRANCH  13  17
ENDBRANCH   1  14
BRANCH   4  22
ATOM     22  C   LIG    1       -1.587  -0.721   1.660  0.00  0.00    +0.149 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -2.391   0.527   1.306  0.00  0.00    -0.021 A 
ATOM     24  C   LIG    1       -3.450   0.960   2.162  0.00  0.00    -0.013 A 
ATOM     25  C   LIG    1       -4.189   2.122   1.814  0.00  0.00    -0.017 A 
ATOM     26  C   LIG    1       -5.238   2.566   2.635  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1       -5.574   1.885   3.803  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1       -4.862   0.750   4.165  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1       -3.873   2.833   0.649  0.00  0.00    +0.023 A 
ATOM     30  C   LIG    1       -2.837   2.409  -0.172  0.00  0.00    +0.019 A 
ATOM     31 BR   LIG    1       -2.422   3.384  -1.739  0.00  0.00    -0.050 Br
ATOM     32  C   LIG    1       -3.816   0.296   3.357  0.00  0.00    +0.009 A 
ATOM     33  C   LIG    1       -2.101   1.273   0.146  0.00  0.00    +0.021 A 
ENDBRANCH  22  23
ENDBRANCH   4  22
TORSDOF 5