REMARK  Name = BDB039594
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.085  -1.178   0.290  0.00  0.00    -0.325 N 
ATOM      2  C   LIG    1        1.589  -2.330  -0.485  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.146  -2.669  -0.050  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.830  -1.586  -0.320  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1       -0.169  -0.260  -0.315  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.080  -0.134   0.591  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        6.121  -0.083   0.158  0.00  0.00    +0.127 A 
ATOM      8  N   LIG    1        5.398   0.319   1.230  0.00  0.00    -0.229 NA
ATOM      9  C   LIG    1        4.096  -0.061   1.247  0.00  0.00    +0.151 A 
ATOM     10 CL   LIG    1        3.347   0.417   2.730  0.00  0.00    -0.060 Cl
ATOM     11  C   LIG    1        3.432  -0.816   0.252  0.00  0.00    +0.067 A 
ATOM     12  C   LIG    1        4.256  -1.212  -0.815  0.00  0.00    +0.028 A 
ATOM     13  C   LIG    1        5.602  -0.846  -0.873  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.312   1.500   1.422  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        7.945   1.110   1.204  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        7.253   1.240   1.938  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.560   0.332   0.134  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        8.309  -0.016  -0.772  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.952  -1.672   0.625  0.00  0.00    +0.119 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.158  -0.867   0.184  0.00  0.00    -0.029 A 
ATOM     21  C   LIG    1       -3.758   0.057   1.055  0.00  0.00    +0.033 A 
ATOM     22  C   LIG    1       -4.878   0.783   0.643  0.00  0.00    +0.069 A 
ATOM     23  N   LIG    1       -5.463   1.708   1.526  0.00  0.00    -0.319 N 
ATOM     24  H   LIG    1       -5.085   1.852   2.454  0.00  0.00    +0.169 HD
ATOM     25  C   LIG    1       -6.568   2.473   1.215  0.00  0.00    +0.275 A 
ATOM     26  C   LIG    1       -7.090   2.256  -0.098  0.00  0.00    +0.131 A 
ATOM     27  N   LIG    1       -6.535   1.358  -0.979  0.00  0.00    -0.290 N 
ATOM     28  C   LIG    1       -7.283   1.412  -2.125  0.00  0.00    +0.204 A 
ATOM     29  N   LIG    1       -8.268   2.282  -2.026  0.00  0.00    -0.243 NA
ATOM     30  C   LIG    1       -8.155   2.812  -0.766  0.00  0.00    +0.144 A 
ATOM     31  O   LIG    1       -7.031   3.263   2.031  0.00  0.00    -0.266 OA
ATOM     32  C   LIG    1       -5.410   0.588  -0.641  0.00  0.00    +0.107 A 
ATOM     33  C   LIG    1       -4.825  -0.330  -1.504  0.00  0.00    +0.149 A 
ATOM     34  F   LIG    1       -5.305  -0.546  -2.735  0.00  0.00    -0.203 F 
ATOM     35  C   LIG    1       -3.709  -1.056  -1.095  0.00  0.00    +0.045 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4