REMARK  Name = BDB052671
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.243   1.992  -0.736  0.00  0.00    -0.069 NA
ATOM      2  C   LIG    1       -1.416   0.997  -0.755  0.00  0.00    +0.174 C 
ATOM      3  C   LIG    1       -1.461  -0.350  -0.175  0.00  0.00    +0.031 A 
ATOM      4  C   LIG    1       -0.270  -0.985  -0.548  0.00  0.00    +0.046 A 
ATOM      5  C   LIG    1       -0.004  -2.285  -0.155  0.00  0.00    +0.025 A 
ATOM      6  C   LIG    1       -0.957  -2.947   0.627  0.00  0.00    +0.016 A 
ATOM      7  C   LIG    1       -2.148  -2.301   0.998  0.00  0.00    +0.014 A 
ATOM      8  I   LIG    1       -3.541  -3.319   2.163  0.00  0.00    -0.044 I 
ATOM      9  N   LIG    1        0.533  -0.135  -1.325  0.00  0.00    -0.261 N 
ATOM     10  C   LIG    1       -2.415  -0.990   0.599  0.00  0.00    +0.026 A 
ATOM     11  C   LIG    1       -0.074   1.095  -1.495  0.00  0.00    +0.273 C 
ATOM     12  O   LIG    1        0.336   2.071  -2.085  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  13
ATOM     13  O   LIG    1       -3.410   1.716  -0.011  0.00  0.00    -0.317 OA
BRANCH  13  15
ATOM     14  C   LIG    1       -5.487   2.467   0.754  0.00  0.00    +0.138 C 
ATOM     15  C   LIG    1       -4.260   2.797  -0.044  0.00  0.00    +0.333 C 
ATOM     16  O   LIG    1       -4.090   3.866  -0.615  0.00  0.00    -0.249 OA
ENDBRANCH  13  15
ENDBRANCH   1  13
BRANCH   9  17
ATOM     17  C   LIG    1        1.845  -0.449  -1.840  0.00  0.00    +0.149 C 
BRANCH  17  18
ATOM     18  C   LIG    1        2.929  -0.346  -0.789  0.00  0.00    -0.028 A 
ATOM     19  C   LIG    1        3.205   0.883  -0.167  0.00  0.00    +0.026 A 
ATOM     20  C   LIG    1        4.203   0.984   0.810  0.00  0.00    +0.060 A 
ATOM     21 CL   LIG    1        4.470   2.530   1.532  0.00  0.00    -0.082 Cl
ATOM     22  C   LIG    1        4.943  -0.147   1.167  0.00  0.00    +0.059 A 
ATOM     23 CL   LIG    1        6.188  -0.104   2.364  0.00  0.00    -0.082 Cl
ATOM     24  C   LIG    1        4.683  -1.371   0.544  0.00  0.00    +0.022 A 
ATOM     25  C   LIG    1        3.685  -1.470  -0.429  0.00  0.00    +0.007 A 
ENDBRANCH  17  18
ENDBRANCH   9  17
TORSDOF 4