REMARK  Name = BDB049614
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.202  -0.888   1.596  0.00  0.00    +0.067 C 
ATOM      2  C   LIG    1       -1.057  -0.348   0.507  0.00  0.00    +0.061 A 
ATOM      3  N   LIG    1       -0.658  -0.252  -0.815  0.00  0.00    -0.321 N 
ATOM      4  C   LIG    1       -1.661   0.325  -1.564  0.00  0.00    +0.146 A 
ATOM      5  C   LIG    1       -2.733   0.598  -0.718  0.00  0.00    +0.062 A 
ATOM      6  C   LIG    1       -3.863   1.218  -1.283  0.00  0.00    +0.018 A 
ATOM      7  C   LIG    1       -3.838   1.500  -2.650  0.00  0.00    +0.041 A 
ATOM      8  C   LIG    1       -2.707   1.163  -3.375  0.00  0.00    +0.132 A 
ATOM      9 CL   LIG    1       -2.635   1.493  -5.061  0.00  0.00    -0.062 Cl
ATOM     10  N   LIG    1       -1.590   0.580  -2.888  0.00  0.00    -0.217 NA
ATOM     11  C   LIG    1       -2.346   0.148   0.572  0.00  0.00    +0.158 A 
ENDROOT
BRANCH   3  12
ATOM     12  C   LIG    1        0.595  -0.735  -1.387  0.00  0.00    +0.158 C 
BRANCH  12  13
ATOM     13  C   LIG    1        1.758   0.180  -1.091  0.00  0.00    -0.024 A 
ATOM     14  C   LIG    1        2.808  -0.254  -0.270  0.00  0.00    +0.052 A 
ATOM     15  C   LIG    1        3.906   0.572  -0.013  0.00  0.00    +0.140 A 
ATOM     16  C   LIG    1        3.936   1.870  -0.533  0.00  0.00    +0.083 A 
ATOM     17 CL   LIG    1        5.211   2.973  -0.165  0.00  0.00    -0.080 Cl
ATOM     18  C   LIG    1        2.900   2.310  -1.358  0.00  0.00    +0.024 A 
ATOM     19  C   LIG    1        1.821   1.468  -1.644  0.00  0.00    +0.007 A 
BRANCH  15  20
ATOM     20  O   LIG    1        4.866   0.076   0.832  0.00  0.00    -0.476 OA
BRANCH  20  21
ATOM     21  C   LIG    1        6.067  -0.305   0.147  0.00  0.00    +0.278 C 
ATOM     22  C   LIG    1        7.222  -0.019   1.102  0.00  0.00    +0.064 C 
BRANCH  21  23
ATOM     23  C   LIG    1        6.145  -1.780  -0.257  0.00  0.00    +0.346 C 
ATOM     24  O   LIG    1        7.109  -2.326  -0.779  0.00  0.00    -0.247 OA
BRANCH  23  25
ATOM     25  O   LIG    1        5.036  -2.506  -0.005  0.00  0.00    -0.478 OA
ATOM     26  H   LIG    1        5.269  -3.400  -0.329  0.00  0.00    +0.295 HD
ENDBRANCH  23  25
ENDBRANCH  21  23
ENDBRANCH  20  21
ENDBRANCH  15  20
ENDBRANCH  12  13
ENDBRANCH   3  12
BRANCH  11  27
ATOM     27  O   LIG    1       -3.029   0.212   1.738  0.00  0.00    -0.454 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -4.355  -0.140   1.803  0.00  0.00    +0.129 A 
ATOM     29  C   LIG    1       -5.172   0.627   2.637  0.00  0.00    +0.048 A 
ATOM     30  C   LIG    1       -6.521   0.298   2.785  0.00  0.00    +0.023 A 
ATOM     31  C   LIG    1       -7.041  -0.800   2.102  0.00  0.00    +0.041 A 
ATOM     32 CL   LIG    1       -8.709  -1.206   2.288  0.00  0.00    -0.084 Cl
ATOM     33  C   LIG    1       -6.225  -1.575   1.276  0.00  0.00    +0.023 A 
ATOM     34  C   LIG    1       -4.875  -1.249   1.132  0.00  0.00    +0.048 A 
ENDBRANCH  27  28
ENDBRANCH  11  27
TORSDOF 8