REMARK  Name = BDB012857
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.315   1.183  -0.246  0.00  0.00    +0.264 C 
ATOM      2  N   LIG    1       -0.373   0.191  -0.473  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1        1.042   0.534  -0.530  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1        1.762  -0.810  -0.698  0.00  0.00    +0.092 C 
ATOM      5  C   LIG    1        0.832  -1.773   0.037  0.00  0.00    +0.043 C 
ATOM      6  C   LIG    1       -0.552  -1.247  -0.320  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1       -0.968   2.344  -0.037  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  12
ATOM      8  C   LIG    1       -4.897   0.588   0.080  0.00  0.00    +0.066 A 
ATOM      9  N   LIG    1       -4.598  -0.282  -0.894  0.00  0.00    -0.178 NA
ATOM     10  N   LIG    1       -3.288  -0.087  -1.110  0.00  0.00    -0.272 N 
ATOM     11  H   LIG    1       -2.849  -0.591  -1.872  0.00  0.00    +0.189 HD
ATOM     12  C   LIG    1       -2.703   0.801  -0.252  0.00  0.00    +0.121 A 
ATOM     13  C   LIG    1       -3.749   1.299   0.501  0.00  0.00    +0.057 A 
BRANCH   8  15
ATOM     14  C   LIG    1       -7.263   1.203  -0.492  0.00  0.00    +0.014 C 
ATOM     15  C   LIG    1       -6.300   0.728   0.598  0.00  0.00    +0.033 C 
ATOM     16  C   LIG    1       -6.803  -0.569   1.234  0.00  0.00    +0.014 C 
ENDBRANCH   8  15
ENDBRANCH   1  12
BRANCH   4  17
ATOM     17  N   LIG    1        3.114  -0.828  -0.174  0.00  0.00    -0.307 N 
ATOM     18  H   LIG    1        3.235  -0.945   0.824  0.00  0.00    +0.149 HD
ATOM     19  C   LIG    1        4.131  -0.212  -0.879  0.00  0.00    +0.244 C 
ATOM     20  O   LIG    1        3.970   0.288  -1.986  0.00  0.00    -0.270 OA
BRANCH  19  21
ATOM     21  C   LIG    1        5.456  -0.136  -0.204  0.00  0.00    +0.037 A 
ATOM     22  C   LIG    1        6.322   0.908  -0.554  0.00  0.00    +0.014 A 
ATOM     23  C   LIG    1        7.577   1.016   0.053  0.00  0.00    +0.021 A 
ATOM     24  C   LIG    1        7.968   0.074   1.003  0.00  0.00    +0.041 A 
ATOM     25 CL   LIG    1        9.511   0.204   1.750  0.00  0.00    -0.084 Cl
ATOM     26  C   LIG    1        7.119  -0.978   1.347  0.00  0.00    +0.021 A 
ATOM     27  C   LIG    1        5.863  -1.088   0.742  0.00  0.00    +0.014 A 
ENDBRANCH  19  21
ENDBRANCH   4  17
TORSDOF 4