REMARK  Name = BDB045331
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.001   0.120  -1.213  0.00  0.00    +0.161 C 
ATOM      2  C   LIG    1       -1.359   0.866  -0.941  0.00  0.00    +0.141 C 
ATOM      3  N   LIG    1       -1.348   1.877  -2.005  0.00  0.00    -0.311 N 
ATOM      4  C   LIG    1       -0.087   1.940  -2.507  0.00  0.00    +0.180 C 
ATOM      5  N   LIG    1        0.789   1.054  -2.147  0.00  0.00    -0.258 NA
ENDROOT
BRANCH   2   6
ATOM      6  C   LIG    1       -2.643   0.060  -0.938  0.00  0.00    -0.024 A 
ATOM      7  C   LIG    1       -3.185  -0.357   0.291  0.00  0.00    +0.007 A 
ATOM      8  C   LIG    1       -4.368  -1.101   0.335  0.00  0.00    +0.020 A 
ATOM      9  C   LIG    1       -5.021  -1.432  -0.849  0.00  0.00    +0.041 A 
ATOM     10 CL   LIG    1       -6.476  -2.348  -0.796  0.00  0.00    -0.084 Cl
ATOM     11  C   LIG    1       -4.503  -1.027  -2.076  0.00  0.00    +0.020 A 
ATOM     12  C   LIG    1       -3.319  -0.286  -2.120  0.00  0.00    +0.007 A 
ENDBRANCH   2   6
BRANCH   1  13
ATOM     13  C   LIG    1        0.803   0.052   0.100  0.00  0.00    +0.243 C 
ATOM     14  N   LIG    1        2.172   0.070  -0.101  0.00  0.00    -0.313 N 
ATOM     15  H   LIG    1        2.429   0.446  -1.014  0.00  0.00    +0.149 HD
ATOM     16  O   LIG    1        0.285  -0.056   1.208  0.00  0.00    -0.273 OA
BRANCH  14  17
ATOM     17  C   LIG    1        3.103   0.214   0.999  0.00  0.00    +0.109 C 
BRANCH  17  18
ATOM     18  C   LIG    1        3.280  -1.078   1.800  0.00  0.00    +0.054 C 
BRANCH  18  19
ATOM     19  C   LIG    1        4.282  -0.910   2.913  0.00  0.00    -0.043 A 
ATOM     20  C   LIG    1        5.631  -1.214   2.717  0.00  0.00    +0.023 A 
ATOM     21  C   LIG    1        6.514  -1.022   3.770  0.00  0.00    +0.111 A 
ATOM     22  N   LIG    1        6.149  -0.551   4.981  0.00  0.00    -0.263 NA
ATOM     23  C   LIG    1        4.841  -0.262   5.149  0.00  0.00    +0.111 A 
ATOM     24  C   LIG    1        3.883  -0.420   4.159  0.00  0.00    +0.023 A 
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  14  17
ENDBRANCH   1  13
BRANCH   1  25
ATOM     25  C   LIG    1       -0.034  -1.244  -1.952  0.00  0.00    +0.045 C 
BRANCH  25  27
ATOM     26  C   LIG    1        0.666  -3.195  -0.451  0.00  0.00    +0.007 C 
ATOM     27  C   LIG    1       -0.495  -2.487  -1.157  0.00  0.00    -0.014 C 
ATOM     28  C   LIG    1       -1.166  -3.490  -2.104  0.00  0.00    +0.007 C 
ENDBRANCH  25  27
ENDBRANCH   1  25
BRANCH   3  29
ATOM     29  C   LIG    1       -2.230   3.029  -1.939  0.00  0.00    +0.110 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -1.769   4.016  -0.906  0.00  0.00    +0.006 C 
ATOM     31  C   LIG    1       -2.292   3.968   0.508  0.00  0.00    +0.005 C 
ATOM     32  C   LIG    1       -2.715   5.081  -0.409  0.00  0.00    +0.005 C 
ENDBRANCH  29  30
ENDBRANCH   3  29
TORSDOF 9