REMARK  Name = BDB041040
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.528  -0.150  -0.333  0.00  0.00    +0.083 C 
ATOM      2  C   LIG    1        0.968  -0.276   1.151  0.00  0.00    +0.171 C 
ATOM      3  C   LIG    1        1.326  -1.710   1.634  0.00  0.00    +0.240 C 
ATOM      4  O   LIG    1        1.495  -1.951   2.834  0.00  0.00    -0.273 OA
ATOM      5  N   LIG    1        1.628  -2.688   0.719  0.00  0.00    -0.269 N 
ATOM      6  H   LIG    1        1.953  -3.575   1.082  0.00  0.00    +0.156 HD
ATOM      7  C   LIG    1        1.515  -2.435  -0.619  0.00  0.00    +0.127 A 
ATOM      8  N   LIG    1        1.844  -3.253  -1.660  0.00  0.00    -0.253 N 
ATOM      9  C   LIG    1        2.400  -4.582  -1.609  0.00  0.00    +0.174 C 
ATOM     10  N   LIG    1        1.625  -2.677  -2.860  0.00  0.00    -0.175 NA
ATOM     11  C   LIG    1        1.113  -1.473  -2.564  0.00  0.00    +0.066 A 
ATOM     12  C   LIG    1        0.710  -0.543  -3.647  0.00  0.00    +0.068 C 
ATOM     13  C   LIG    1        1.020  -1.281  -1.164  0.00  0.00    +0.025 A 
ENDROOT
BRANCH   1  17
ATOM     14  C   LIG    1       -3.804   0.034  -0.743  0.00  0.00    +0.162 A 
ATOM     15  C   LIG    1       -3.199  -1.178  -0.356  0.00  0.00    +0.162 A 
ATOM     16  C   LIG    1       -1.805  -1.249  -0.225  0.00  0.00    +0.053 A 
ATOM     17  C   LIG    1       -0.991  -0.132  -0.487  0.00  0.00    -0.034 A 
ATOM     18  C   LIG    1       -1.614   1.071  -0.850  0.00  0.00    +0.008 A 
ATOM     19  C   LIG    1       -3.003   1.153  -0.977  0.00  0.00    +0.050 A 
BRANCH  15  20
ATOM     20  O   LIG    1       -4.053  -2.229  -0.126  0.00  0.00    -0.491 OA
ATOM     21  C   LIG    1       -3.480  -3.497   0.157  0.00  0.00    +0.277 C 
ENDBRANCH  15  20
BRANCH  14  22
ATOM     22  O   LIG    1       -5.173   0.024  -0.831  0.00  0.00    -0.489 OA
BRANCH  22  24
ATOM     23  C   LIG    1       -6.288   2.145  -0.505  0.00  0.00    +0.048 C 
ATOM     24  C   LIG    1       -5.834   1.093  -1.501  0.00  0.00    +0.226 C 
ENDBRANCH  22  24
ENDBRANCH  14  22
ENDBRANCH   1  17
BRANCH   2  25
ATOM     25  N   LIG    1        2.146   0.548   1.493  0.00  0.00    -0.299 N 
ATOM     26  H   LIG    1        2.765   0.149   2.191  0.00  0.00    +0.150 HD
ATOM     27  C   LIG    1        2.073   1.925   1.448  0.00  0.00    +0.245 C 
ATOM     28  O   LIG    1        1.113   2.532   0.989  0.00  0.00    -0.270 OA
BRANCH  27  29
ATOM     29  C   LIG    1        3.226   2.669   2.027  0.00  0.00    +0.037 A 
ATOM     30  C   LIG    1        3.010   3.972   2.496  0.00  0.00    +0.014 A 
ATOM     31  C   LIG    1        4.064   4.708   3.043  0.00  0.00    +0.021 A 
ATOM     32  C   LIG    1        5.337   4.145   3.113  0.00  0.00    +0.041 A 
ATOM     33 CL   LIG    1        6.637   5.050   3.784  0.00  0.00    -0.084 Cl
ATOM     34  C   LIG    1        5.566   2.855   2.636  0.00  0.00    +0.021 A 
ATOM     35  C   LIG    1        4.512   2.115   2.089  0.00  0.00    +0.014 A 
ENDBRANCH  27  29
ENDBRANCH   2  25
TORSDOF 6