REMARK  Name = BDB061960
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.175  -0.026   0.676  0.00  0.00    +0.228 A 
ATOM      2  O   LIG    1       -2.732  -0.414   1.918  0.00  0.00    -0.435 OA
ATOM      3  C   LIG    1       -1.379  -0.492   1.775  0.00  0.00    +0.156 A 
ATOM      4  C   LIG    1       -1.066  -0.153   0.471  0.00  0.00    +0.112 A 
ATOM      5  C   LIG    1        0.278  -0.156   0.067  0.00  0.00    +0.055 A 
ATOM      6  C   LIG    1        1.261  -0.506   1.006  0.00  0.00    +0.036 A 
ATOM      7  C   LIG    1        0.888  -0.842   2.323  0.00  0.00    +0.027 A 
ATOM      8  C   LIG    1       -0.450  -0.844   2.743  0.00  0.00    +0.050 A 
ATOM      9  N   LIG    1       -2.216   0.142  -0.218  0.00  0.00    -0.209 NA
ENDROOT
BRANCH   1  13
ATOM     10  C   LIG    1       -7.045   1.113  -2.265  0.00  0.00    +0.044 C 
ATOM     11  C   LIG    1       -6.513   0.722  -0.918  0.00  0.00    -0.050 A 
ATOM     12  C   LIG    1       -5.136   0.540  -0.726  0.00  0.00    +0.016 A 
ATOM     13  C   LIG    1       -4.618   0.144   0.518  0.00  0.00    +0.037 A 
ATOM     14  C   LIG    1       -5.514  -0.079   1.574  0.00  0.00    +0.013 A 
ATOM     15  C   LIG    1       -6.888   0.085   1.389  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1       -7.386   0.478   0.147  0.00  0.00    +0.003 A 
ENDBRANCH   1  13
BRANCH   6  17
ATOM     17  N   LIG    1        2.643  -0.542   0.715  0.00  0.00    -0.281 N 
ATOM     18  H   LIG    1        3.244  -0.815   1.484  0.00  0.00    +0.155 HD
ATOM     19  C   LIG    1        3.254  -0.302  -0.499  0.00  0.00    +0.250 C 
ATOM     20  O   LIG    1        2.697   0.006  -1.547  0.00  0.00    -0.270 OA
BRANCH  19  21
ATOM     21  C   LIG    1        4.745  -0.372  -0.516  0.00  0.00    +0.057 A 
ATOM     22  C   LIG    1        5.512  -1.298   0.209  0.00  0.00    +0.053 A 
ATOM     23 CL   LIG    1        4.829  -2.518   1.224  0.00  0.00    -0.083 Cl
ATOM     24  C   LIG    1        6.911  -1.280   0.111  0.00  0.00    +0.023 A 
ATOM     25  C   LIG    1        7.556  -0.353  -0.712  0.00  0.00    +0.034 A 
ATOM     26  C   LIG    1        6.794   0.562  -1.446  0.00  0.00    +0.127 A 
ATOM     27  C   LIG    1        5.396   0.555  -1.354  0.00  0.00    +0.047 A 
BRANCH  26  28
ATOM     28  N   LIG    1        7.466   1.538  -2.313  0.00  0.00    +0.056 N 
ATOM     29  O   LIG    1        6.773   2.428  -2.823  0.00  0.00    -0.126 OA
ATOM     30  O   LIG    1        8.688   1.414  -2.474  0.00  0.00    -0.126 OA
ENDBRANCH  26  28
ENDBRANCH  19  21
ENDBRANCH   6  17
TORSDOF 4