REMARK  Name = BDB012444
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.200  -0.197   1.469  0.00  0.00    -0.231 N 
ATOM      2  C   LIG    1        0.867   0.028   1.289  0.00  0.00    +0.083 A 
ATOM      3  C   LIG    1       -0.079   0.339   0.201  0.00  0.00    +0.161 C 
ATOM      4  N   LIG    1       -1.360   0.442   0.996  0.00  0.00    -0.253 N 
ATOM      5  C   LIG    1       -1.153   0.113   2.369  0.00  0.00    +0.255 C 
ATOM      6  O   LIG    1       -1.931   0.061   3.304  0.00  0.00    -0.269 OA
ATOM      7  C   LIG    1        0.248  -0.140   2.488  0.00  0.00    +0.083 A 
ATOM      8  C   LIG    1        1.234  -0.520   3.386  0.00  0.00    +0.073 A 
ATOM      9  C   LIG    1        1.096  -0.848   4.823  0.00  0.00    +0.068 C 
ATOM     10  N   LIG    1        2.425  -0.595   2.763  0.00  0.00    -0.170 NA
ENDROOT
BRANCH   4  11
ATOM     11  C   LIG    1       -2.573   0.853   0.432  0.00  0.00    +0.054 A 
ATOM     12  C   LIG    1       -2.663   1.362  -0.813  0.00  0.00    +0.112 A 
ATOM     13  N   LIG    1       -3.860   1.778  -1.376  0.00  0.00    -0.316 N 
ATOM     14  C   LIG    1       -3.840   2.317  -2.728  0.00  0.00    +0.152 C 
ATOM     15  C   LIG    1       -5.071   1.714  -0.694  0.00  0.00    +0.254 A 
ATOM     16  O   LIG    1       -6.145   2.090  -1.155  0.00  0.00    -0.267 OA
ATOM     17  C   LIG    1       -5.003   1.137   0.683  0.00  0.00    +0.016 A 
ATOM     18  C   LIG    1       -6.295   1.025   1.429  0.00  0.00    +0.049 C 
ATOM     19  C   LIG    1       -3.818   0.743   1.178  0.00  0.00    +0.033 A 
ENDBRANCH   4  11
BRANCH   3  20
ATOM     20  C   LIG    1       -0.136  -0.756  -0.857  0.00  0.00    -0.021 A 
ATOM     21  C   LIG    1       -0.504  -2.076  -0.532  0.00  0.00    +0.007 A 
ATOM     22  C   LIG    1       -0.546  -3.071  -1.512  0.00  0.00    +0.020 A 
ATOM     23  C   LIG    1       -0.221  -2.762  -2.829  0.00  0.00    +0.041 A 
ATOM     24 CL   LIG    1       -0.273  -3.986  -4.035  0.00  0.00    -0.084 Cl
ATOM     25  C   LIG    1        0.142  -1.463  -3.175  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1        0.182  -0.466  -2.196  0.00  0.00    +0.007 A 
ENDBRANCH   3  20
BRANCH   1  30
ATOM     27  C   LIG    1        5.417   0.175  -1.065  0.00  0.00    +0.318 A 
ATOM     28  N   LIG    1        5.615  -0.438   0.113  0.00  0.00    -0.201 NA
ATOM     29  C   LIG    1        4.537  -0.540   0.921  0.00  0.00    +0.145 A 
ATOM     30  C   LIG    1        3.286  -0.064   0.586  0.00  0.00    +0.102 A 
ATOM     31  C   LIG    1        3.207   0.566  -0.632  0.00  0.00    +0.145 A 
ATOM     32  N   LIG    1        4.250   0.693  -1.478  0.00  0.00    -0.201 NA
BRANCH  27  34
ATOM     33  C   LIG    1        7.673  -0.246  -1.486  0.00  0.00    +0.280 C 
ATOM     34  O   LIG    1        6.457   0.321  -1.955  0.00  0.00    -0.466 OA
ENDBRANCH  27  34
ENDBRANCH   1  30
TORSDOF 4