REMARK  Name = BDB004438
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.051  -1.309  -0.450  0.00  0.00    +0.192 C 
ATOM      2  N   LIG    1        1.403  -1.498  -0.352  0.00  0.00    -0.257 N 
ATOM      3  C   LIG    1        2.003  -1.713  -1.575  0.00  0.00    +0.250 C 
ATOM      4  O   LIG    1        3.186  -1.840  -1.829  0.00  0.00    -0.270 OA
ATOM      5  C   LIG    1        0.934  -1.818  -2.566  0.00  0.00    +0.045 A 
ATOM      6  C   LIG    1        1.039  -2.125  -3.911  0.00  0.00    +0.013 A 
ATOM      7  C   LIG    1       -0.145  -2.267  -4.633  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -1.389  -2.118  -3.997  0.00  0.00    +0.000 A 
ATOM      9  C   LIG    1       -1.468  -1.811  -2.633  0.00  0.00    +0.009 A 
ATOM     10  C   LIG    1       -0.286  -1.638  -1.919  0.00  0.00    +0.019 A 
ENDROOT
BRANCH   1  11
ATOM     11  C   LIG    1       -0.779  -2.263   0.513  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1       -0.780  -3.656   0.287  0.00  0.00    +0.010 A 
ATOM     13  C   LIG    1       -1.421  -4.533   1.168  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1       -2.060  -4.033   2.298  0.00  0.00    +0.041 A 
ATOM     15 CL   LIG    1       -2.848  -5.109   3.383  0.00  0.00    -0.084 Cl
ATOM     16  C   LIG    1       -2.056  -2.667   2.558  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1       -1.415  -1.791   1.676  0.00  0.00    +0.010 A 
ENDBRANCH   1  11
BRANCH   1  18
ATOM     18  O   LIG    1       -0.276   0.071  -0.136  0.00  0.00    -0.347 OA
BRANCH  18  19
ATOM     19  C   LIG    1       -1.429   0.702  -0.686  0.00  0.00    +0.171 C 
BRANCH  19  21
ATOM     20  C   LIG    1       -0.347   2.981  -0.488  0.00  0.00    +0.015 C 
ATOM     21  C   LIG    1       -1.592   2.142  -0.141  0.00  0.00    +0.012 C 
ATOM     22  C   LIG    1       -1.757   2.126   1.389  0.00  0.00    +0.015 C 
BRANCH  21  23
ATOM     23  C   LIG    1       -2.843   2.764  -0.799  0.00  0.00    +0.164 C 
BRANCH  23  24
ATOM     24  O   LIG    1       -3.066   4.087  -0.330  0.00  0.00    -0.394 OA
ATOM     25  H   LIG    1       -3.839   4.439  -0.803  0.00  0.00    +0.209 HD
ENDBRANCH  23  24
ENDBRANCH  21  23
ENDBRANCH  19  21
ENDBRANCH  18  19
ENDBRANCH   1  18
BRANCH   2  26
ATOM     26  C   LIG    1        2.162  -1.350   0.876  0.00  0.00    +0.146 C 
BRANCH  26  27
ATOM     27  C   LIG    1        2.486   0.082   1.233  0.00  0.00    -0.030 A 
ATOM     28  C   LIG    1        3.359   0.837   0.432  0.00  0.00    +0.007 A 
ATOM     29  C   LIG    1        3.666   2.159   0.761  0.00  0.00    +0.033 A 
ATOM     30  C   LIG    1        3.098   2.733   1.904  0.00  0.00    +0.126 A 
ATOM     31  C   LIG    1        2.232   1.992   2.718  0.00  0.00    +0.033 A 
ATOM     32  C   LIG    1        1.931   0.671   2.380  0.00  0.00    +0.007 A 
BRANCH  30  33
ATOM     33  N   LIG    1        3.411   4.124   2.252  0.00  0.00    +0.056 N 
ATOM     34  O   LIG    1        2.924   4.581   3.297  0.00  0.00    -0.126 OA
ATOM     35  O   LIG    1        4.148   4.761   1.485  0.00  0.00    -0.126 OA
ENDBRANCH  30  33
ENDBRANCH  26  27
ENDBRANCH   2  26
TORSDOF 9