REMARK  Name = BDB048839
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.531   1.303   0.443  0.00  0.00    -0.072 NA
ATOM      2  C   LIG    1       -1.093   0.137   0.102  0.00  0.00    +0.134 C 
ATOM      3  C   LIG    1       -1.837  -1.083  -0.288  0.00  0.00    +0.027 A 
ATOM      4  C   LIG    1       -0.915  -2.136  -0.235  0.00  0.00    +0.041 A 
ATOM      5  C   LIG    1       -1.305  -3.437  -0.497  0.00  0.00    +0.024 A 
ATOM      6  C   LIG    1       -2.634  -3.667  -0.863  0.00  0.00    +0.002 A 
ATOM      7  C   LIG    1       -3.550  -2.606  -0.946  0.00  0.00    +0.001 A 
ATOM      8  N   LIG    1        0.355  -1.711   0.183  0.00  0.00    -0.312 N 
ATOM      9  H   LIG    1        1.142  -2.161  -0.269  0.00  0.00    +0.152 HD
ATOM     10  C   LIG    1       -3.156  -1.296  -0.654  0.00  0.00    +0.012 A 
ATOM     11  C   LIG    1        0.365  -0.314   0.179  0.00  0.00    +0.074 C 
ATOM     12  C   LIG    1        1.431   0.503   0.175  0.00  0.00    +0.069 C 
ATOM     13  C   LIG    1        2.833   0.133   0.457  0.00  0.00    +0.011 A 
ATOM     14  C   LIG    1        3.590   1.301   0.307  0.00  0.00    +0.055 A 
ATOM     15  C   LIG    1        4.960   1.325   0.510  0.00  0.00    +0.035 A 
ATOM     16  C   LIG    1        5.585   0.138   0.897  0.00  0.00    +0.016 A 
ATOM     17  C   LIG    1        4.831  -1.034   1.083  0.00  0.00    +0.002 A 
ATOM     18  I   LIG    1        6.085   3.051   0.268  0.00  0.00    -0.042 I 
ATOM     19  N   LIG    1        2.762   2.362  -0.052  0.00  0.00    -0.280 N 
ATOM     20  H   LIG    1        3.071   3.301  -0.258  0.00  0.00    +0.155 HD
ATOM     21  C   LIG    1        3.447  -1.040   0.872  0.00  0.00    +0.010 A 
ATOM     22  C   LIG    1        1.442   1.968  -0.195  0.00  0.00    +0.251 C 
ATOM     23  O   LIG    1        0.559   2.663  -0.651  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  24
ATOM     24  O   LIG    1       -2.920   1.431   0.343  0.00  0.00    -0.317 OA
BRANCH  24  26
ATOM     25  C   LIG    1       -4.813   2.726   0.777  0.00  0.00    +0.138 C 
ATOM     26  C   LIG    1       -3.345   2.545   1.026  0.00  0.00    +0.333 C 
ATOM     27  O   LIG    1       -2.689   3.281   1.753  0.00  0.00    -0.249 OA
ENDBRANCH  24  26
ENDBRANCH   1  24
TORSDOF 2