REMARK  Name = BDB047074
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.479  -1.874  -1.183  0.00  0.00    -0.182 N 
ATOM      2  C   LIG    1        0.084  -1.819  -1.321  0.00  0.00    +0.220 A 
ATOM      3  C   LIG    1       -0.263  -2.890  -2.120  0.00  0.00    +0.088 A 
ATOM      4  C   LIG    1        0.942  -3.517  -2.450  0.00  0.00    +0.138 A 
ATOM      5  N   LIG    1        1.995  -2.913  -1.910  0.00  0.00    -0.170 NA
ENDROOT
BRANCH   1   8
ATOM      6  C   LIG    1        2.809   0.738   1.130  0.00  0.00    +0.064 A 
ATOM      7  C   LIG    1        1.891  -0.023   0.400  0.00  0.00    +0.063 A 
ATOM      8  C   LIG    1        2.370  -1.038  -0.415  0.00  0.00    +0.158 A 
ATOM      9  N   LIG    1        3.709  -1.292  -0.504  0.00  0.00    -0.236 NA
ATOM     10  C   LIG    1        4.568  -0.555   0.229  0.00  0.00    +0.114 A 
ATOM     11  C   LIG    1        4.172   0.468   1.061  0.00  0.00    +0.035 A 
BRANCH   6  13
ATOM     12  O   LIG    1        1.281   1.649   2.696  0.00  0.00    -0.245 OA
ATOM     13  C   LIG    1        2.283   1.795   2.019  0.00  0.00    +0.337 C 
BRANCH  13  14
ATOM     14  O   LIG    1        3.002   2.934   1.971  0.00  0.00    -0.477 OA
ATOM     15  H   LIG    1        3.663   2.977   1.255  0.00  0.00    +0.295 HD
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   8
BRANCH   2  16
ATOM     16  O   LIG    1       -0.647  -0.856  -0.748  0.00  0.00    -0.471 OA
BRANCH  16  17
ATOM     17  C   LIG    1       -2.066  -0.951  -0.880  0.00  0.00    +0.266 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -2.699   0.239  -0.197  0.00  0.00    -0.010 A 
ATOM     19  C   LIG    1       -3.708   0.973  -0.840  0.00  0.00    +0.008 A 
ATOM     20  C   LIG    1       -4.304   2.066  -0.204  0.00  0.00    +0.020 A 
ATOM     21  C   LIG    1       -3.899   2.430   1.078  0.00  0.00    +0.041 A 
ATOM     22 CL   LIG    1       -4.634   3.778   1.855  0.00  0.00    -0.084 Cl
ATOM     23  C   LIG    1       -2.907   1.707   1.734  0.00  0.00    +0.020 A 
ATOM     24  C   LIG    1       -2.315   0.611   1.102  0.00  0.00    +0.008 A 
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   2  16
TORSDOF 6