REMARK  Name = BDB045096
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.023  -1.749  -1.230  0.00  0.00    -0.291 OA
ATOM      2  C   LIG    1       -1.172  -1.827  -0.799  0.00  0.00    +0.175 C 
ATOM      3  C   LIG    1       -1.964  -0.597  -0.527  0.00  0.00    +0.026 C 
ATOM      4  C   LIG    1       -1.275   0.747  -0.669  0.00  0.00    +0.089 C 
ATOM      5  C   LIG    1       -2.255   1.877  -0.523  0.00  0.00    +0.024 A 
ATOM      6  C   LIG    1       -3.611   1.662  -0.177  0.00  0.00    +0.148 A 
ATOM      7  N   LIG    1       -4.059   0.407   0.020  0.00  0.00    -0.300 N 
ATOM      8  H   LIG    1       -5.045   0.270   0.219  0.00  0.00    +0.153 HD
ATOM      9  N   LIG    1       -4.303   2.793  -0.101  0.00  0.00    -0.158 NA
ATOM     10  N   LIG    1       -3.394   3.739  -0.407  0.00  0.00    -0.283 N 
ATOM     11  H   LIG    1       -3.693   4.708  -0.411  0.00  0.00    +0.188 HD
ATOM     12  C   LIG    1       -2.152   3.241  -0.685  0.00  0.00    +0.111 A 
ATOM     13  C   LIG    1       -3.271  -0.722  -0.190  0.00  0.00    +0.031 C 
ATOM     14  C   LIG    1       -3.941  -2.075  -0.071  0.00  0.00    +0.132 C 
ATOM     15  N   LIG    1       -3.264  -3.136  -0.814  0.00  0.00    -0.304 NA
ATOM     16  H   LIG    1       -3.377  -2.964  -1.814  0.00  0.00    +0.123 HD
ATOM     17  C   LIG    1       -1.830  -3.166  -0.493  0.00  0.00    +0.161 C 
ENDROOT
BRANCH   4  18
ATOM     18  C   LIG    1       -0.211   0.983   0.398  0.00  0.00    -0.032 A 
ATOM     19  C   LIG    1        1.137   1.073   0.011  0.00  0.00    +0.050 A 
ATOM     20  C   LIG    1        2.143   1.219   0.971  0.00  0.00    +0.129 A 
ATOM     21  C   LIG    1        1.819   1.335   2.321  0.00  0.00    +0.046 A 
ATOM     22  C   LIG    1        0.488   1.248   2.722  0.00  0.00    +0.004 A 
ATOM     23  C   LIG    1       -0.518   1.061   1.771  0.00  0.00    +0.005 A 
BRANCH  20  24
ATOM     24  O   LIG    1        3.472   1.304   0.629  0.00  0.00    -0.456 OA
BRANCH  24  25
ATOM     25  C   LIG    1        3.986   0.310  -0.176  0.00  0.00    +0.131 A 
ATOM     26  C   LIG    1        4.932   0.705  -1.121  0.00  0.00    +0.066 A 
ATOM     27  C   LIG    1        5.515  -0.249  -1.953  0.00  0.00    +0.046 A 
ATOM     28 CL   LIG    1        6.671   0.240  -3.130  0.00  0.00    -0.083 Cl
ATOM     29  C   LIG    1        5.173  -1.595  -1.840  0.00  0.00    +0.040 A 
ATOM     30  C   LIG    1        4.243  -1.983  -0.878  0.00  0.00    +0.046 A 
ATOM     31 CL   LIG    1        3.830  -3.647  -0.717  0.00  0.00    -0.083 Cl
ATOM     32  C   LIG    1        3.651  -1.040  -0.038  0.00  0.00    +0.066 A 
ENDBRANCH  24  25
ENDBRANCH  20  24
ENDBRANCH   4  18
TORSDOF 3