REMARK  Name = BDB012397
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.744   1.570  -2.067  0.00  0.00    -0.182 N 
ATOM      2  C   LIG    1        0.765   0.568  -2.157  0.00  0.00    +0.220 A 
ATOM      3  C   LIG    1       -0.222   1.078  -2.979  0.00  0.00    +0.088 A 
ATOM      4  C   LIG    1        0.233   2.339  -3.376  0.00  0.00    +0.138 A 
ATOM      5  N   LIG    1        1.417   2.639  -2.858  0.00  0.00    -0.170 NA
ENDROOT
BRANCH   1   8
ATOM      6  C   LIG    1        4.481   0.712   0.332  0.00  0.00    +0.064 A 
ATOM      7  C   LIG    1        3.287   0.608  -0.392  0.00  0.00    +0.063 A 
ATOM      8  C   LIG    1        2.964   1.611  -1.297  0.00  0.00    +0.158 A 
ATOM      9  N   LIG    1        3.786   2.685  -1.478  0.00  0.00    -0.236 NA
ATOM     10  C   LIG    1        4.932   2.758  -0.771  0.00  0.00    +0.114 A 
ATOM     11  C   LIG    1        5.324   1.803   0.141  0.00  0.00    +0.035 A 
BRANCH   6  13
ATOM     12  O   LIG    1        4.105  -1.327   1.549  0.00  0.00    -0.245 OA
ATOM     13  C   LIG    1        4.803  -0.362   1.300  0.00  0.00    +0.337 C 
BRANCH  13  14
ATOM     14  O   LIG    1        5.986  -0.176   1.911  0.00  0.00    -0.477 OA
ATOM     15  H   LIG    1        6.070  -0.947   2.510  0.00  0.00    +0.295 HD
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   8
BRANCH   2  16
ATOM     16  O   LIG    1        0.893  -0.607  -1.526  0.00  0.00    -0.471 OA
BRANCH  16  17
ATOM     17  C   LIG    1       -0.183  -1.544  -1.629  0.00  0.00    +0.266 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -1.284  -1.249  -0.639  0.00  0.00    -0.009 A 
ATOM     19  C   LIG    1       -2.623  -1.237  -1.043  0.00  0.00    +0.027 A 
ATOM     20  C   LIG    1       -3.645  -0.975  -0.120  0.00  0.00    +0.045 A 
ATOM     21 CL   LIG    1       -5.267  -0.938  -0.723  0.00  0.00    -0.083 Cl
ATOM     22  C   LIG    1       -3.370  -0.736   1.241  0.00  0.00    -0.026 A 
ATOM     23  C   LIG    1       -2.016  -0.748   1.623  0.00  0.00    +0.006 A 
ATOM     24  C   LIG    1       -0.991  -1.008   0.706  0.00  0.00    +0.007 A 
BRANCH  22  25
ATOM     25  C   LIG    1       -4.452  -0.435   2.261  0.00  0.00    +0.020 C 
ATOM     26  C   LIG    1       -5.439  -1.513   2.650  0.00  0.00    +0.009 C 
ATOM     27  C   LIG    1       -4.415  -1.056   3.640  0.00  0.00    +0.009 C 
ENDBRANCH  22  25
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   2  16
TORSDOF 7