REMARK  Name = BDB004448
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.518  -1.249   0.015  0.00  0.00    +0.192 C 
ATOM      2  N   LIG    1        0.776  -1.187   0.713  0.00  0.00    -0.257 N 
ATOM      3  C   LIG    1        1.586  -2.276   0.444  0.00  0.00    +0.250 C 
ATOM      4  O   LIG    1        2.672  -2.541   0.922  0.00  0.00    -0.270 OA
ATOM      5  C   LIG    1        0.913  -3.079  -0.571  0.00  0.00    +0.045 A 
ATOM      6  C   LIG    1        1.367  -4.223  -1.203  0.00  0.00    +0.013 A 
ATOM      7  C   LIG    1        0.551  -4.778  -2.188  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -0.675  -4.177  -2.519  0.00  0.00    +0.000 A 
ATOM      9  C   LIG    1       -1.108  -3.018  -1.864  0.00  0.00    +0.009 A 
ATOM     10  C   LIG    1       -0.305  -2.474  -0.868  0.00  0.00    +0.019 A 
ENDROOT
BRANCH   1  11
ATOM     11  C   LIG    1       -1.725  -1.509   0.945  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1       -3.046  -1.380   0.467  0.00  0.00    +0.010 A 
ATOM     13  C   LIG    1       -4.149  -1.646   1.285  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1       -3.952  -2.072   2.593  0.00  0.00    +0.041 A 
ATOM     15 CL   LIG    1       -5.306  -2.402   3.600  0.00  0.00    -0.084 Cl
ATOM     16  C   LIG    1       -2.663  -2.244   3.085  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1       -1.561  -1.976   2.265  0.00  0.00    +0.010 A 
ENDBRANCH   1  11
BRANCH   1  18
ATOM     18  O   LIG    1       -0.613  -0.154  -0.898  0.00  0.00    -0.347 OA
BRANCH  18  19
ATOM     19  C   LIG    1       -1.193   1.061  -0.439  0.00  0.00    +0.164 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -0.826   2.161  -1.433  0.00  0.00    +0.043 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -1.487   3.503  -1.128  0.00  0.00    +0.080 C 
BRANCH  21  22
ATOM     22  N   LIG    1       -1.004   4.121   0.101  0.00  0.00    -0.330 NA
ATOM     23  H   LIG    1        0.009   4.223   0.059  0.00  0.00    +0.118 HD
ATOM     24  H   LIG    1       -1.206   3.536   0.907  0.00  0.00    +0.118 HD
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   1  18
BRANCH   2  25
ATOM     25  C   LIG    1        1.184  -0.145   1.637  0.00  0.00    +0.146 C 
BRANCH  25  26
ATOM     26  C   LIG    1        1.930   1.023   1.021  0.00  0.00    -0.030 A 
ATOM     27  C   LIG    1        1.896   2.269   1.673  0.00  0.00    +0.007 A 
ATOM     28  C   LIG    1        2.606   3.363   1.171  0.00  0.00    +0.033 A 
ATOM     29  C   LIG    1        3.371   3.214   0.008  0.00  0.00    +0.126 A 
ATOM     30  C   LIG    1        3.432   1.980  -0.646  0.00  0.00    +0.033 A 
ATOM     31  C   LIG    1        2.720   0.891  -0.133  0.00  0.00    +0.007 A 
BRANCH  29  32
ATOM     32  N   LIG    1        4.118   4.360  -0.525  0.00  0.00    +0.056 N 
ATOM     33  O   LIG    1        4.022   5.439   0.077  0.00  0.00    -0.126 OA
ATOM     34  O   LIG    1        4.795   4.184  -1.548  0.00  0.00    -0.126 OA
ENDBRANCH  29  32
ENDBRANCH  25  26
ENDBRANCH   2  25
TORSDOF 9