REMARK  Name = BDB012395
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.091   0.154  -1.677  0.00  0.00    -0.182 N 
ATOM      2  C   LIG    1        0.922  -0.607  -1.764  0.00  0.00    +0.220 A 
ATOM      3  C   LIG    1        0.234  -0.118  -2.857  0.00  0.00    +0.088 A 
ATOM      4  C   LIG    1        1.039   0.900  -3.381  0.00  0.00    +0.138 A 
ATOM      5  N   LIG    1        2.163   1.072  -2.692  0.00  0.00    -0.170 NA
ENDROOT
BRANCH   1   8
ATOM      6  C   LIG    1        5.238   0.840   0.159  0.00  0.00    +0.064 A 
ATOM      7  C   LIG    1        4.229   0.922  -0.804  0.00  0.00    +0.063 A 
ATOM      8  C   LIG    1        3.132   0.071  -0.691  0.00  0.00    +0.158 A 
ATOM      9  N   LIG    1        3.019  -0.826   0.325  0.00  0.00    -0.236 NA
ATOM     10  C   LIG    1        4.010  -0.883   1.239  0.00  0.00    +0.114 A 
ATOM     11  C   LIG    1        5.130  -0.079   1.200  0.00  0.00    +0.035 A 
BRANCH   6  13
ATOM     12  O   LIG    1        7.351   1.688   0.922  0.00  0.00    -0.245 OA
ATOM     13  C   LIG    1        6.439   1.705   0.116  0.00  0.00    +0.337 C 
BRANCH  13  14
ATOM     14  O   LIG    1        6.440   2.547  -0.930  0.00  0.00    -0.477 OA
ATOM     15  H   LIG    1        7.277   3.049  -0.837  0.00  0.00    +0.295 HD
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   8
BRANCH   2  16
ATOM     16  O   LIG    1        0.658  -1.581  -0.882  0.00  0.00    -0.471 OA
BRANCH  16  17
ATOM     17  C   LIG    1       -0.620  -2.222  -0.964  0.00  0.00    +0.267 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -1.717  -1.411  -0.307  0.00  0.00    +0.008 A 
ATOM     19  C   LIG    1       -3.035  -1.402  -0.780  0.00  0.00    +0.048 A 
ATOM     20 CL   LIG    1       -3.514  -2.294  -2.182  0.00  0.00    -0.083 Cl
ATOM     21  C   LIG    1       -4.026  -0.660  -0.123  0.00  0.00    +0.024 A 
ATOM     22  C   LIG    1       -3.747   0.081   1.035  0.00  0.00    -0.043 A 
ATOM     23  C   LIG    1       -2.428   0.059   1.506  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1       -1.433  -0.679   0.857  0.00  0.00    +0.008 A 
BRANCH  22  25
ATOM     25  C   LIG    1       -4.815   0.891   1.728  0.00  0.00    +0.019 C 
ATOM     26  C   LIG    1       -6.100   0.230   2.171  0.00  0.00    +0.009 C 
ATOM     27  C   LIG    1       -5.100   0.670   3.196  0.00  0.00    +0.009 C 
ENDBRANCH  22  25
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   2  16
TORSDOF 7