REMARK  Name = BDB011112
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.283  -0.556   0.137  0.00  0.00    +0.242 C 
ATOM      2  N   LIG    1       -1.202  -0.248  -0.837  0.00  0.00    -0.249 N 
ATOM      3  C   LIG    1       -2.642  -0.023  -0.541  0.00  0.00    +0.104 C 
ATOM      4  C   LIG    1       -3.257   0.586  -1.820  0.00  0.00    +0.063 C 
ATOM      5  C   LIG    1       -2.172   0.356  -2.817  0.00  0.00    -0.005 A 
ATOM      6  C   LIG    1       -2.208   0.584  -4.182  0.00  0.00    +0.008 A 
ATOM      7  C   LIG    1       -1.048   0.335  -4.906  0.00  0.00    +0.020 A 
ATOM      8  C   LIG    1        0.075  -0.123  -4.225  0.00  0.00    +0.113 A 
ATOM      9  N   LIG    1        0.118  -0.346  -2.890  0.00  0.00    -0.240 NA
ATOM     10  C   LIG    1       -1.003  -0.085  -2.213  0.00  0.00    +0.131 A 
ATOM     11  O   LIG    1       -0.653  -0.785   1.304  0.00  0.00    -0.273 OA
ENDROOT
BRANCH   1  12
ATOM     12  C   LIG    1        1.231  -0.616  -0.177  0.00  0.00    +0.162 C 
BRANCH  12  14
ATOM     13  C   LIG    1        2.019   1.491   0.872  0.00  0.00    +0.230 C 
ATOM     14  N   LIG    1        1.860   0.115   0.939  0.00  0.00    -0.302 N 
ATOM     15  H   LIG    1        1.671  -0.264   1.860  0.00  0.00    +0.150 HD
ATOM     16  O   LIG    1        1.748   2.139  -0.137  0.00  0.00    -0.274 OA
BRANCH  13  17
ATOM     17  C   LIG    1        2.557   2.103   2.192  0.00  0.00    +0.137 C 
ATOM     18  C   LIG    1        1.370   2.410   3.105  0.00  0.00    +0.034 C 
BRANCH  17  20
ATOM     19  C   LIG    1        4.581   3.090   1.255  0.00  0.00    +0.101 C 
ATOM     20  N   LIG    1        3.330   3.340   1.960  0.00  0.00    -0.309 NA
ATOM     21  H   LIG    1        3.534   3.792   2.848  0.00  0.00    +0.122 HD
ENDBRANCH  17  20
ENDBRANCH  13  17
ENDBRANCH  12  14
BRANCH  12  22
ATOM     22  C   LIG    1        1.742  -2.078  -0.183  0.00  0.00    +0.012 C 
ATOM     23  C   LIG    1        1.060  -2.955  -1.233  0.00  0.00    +0.009 C 
ATOM     24  C   LIG    1        3.256  -2.124  -0.406  0.00  0.00    +0.009 C 
ENDBRANCH  12  22
ENDBRANCH   1  12
BRANCH   3  25
ATOM     25  C   LIG    1       -3.351  -1.335  -0.126  0.00  0.00    +0.127 C 
BRANCH  25  26
ATOM     26  N   LIG    1       -3.258  -1.560   1.308  0.00  0.00    -0.314 N 
ATOM     27  H   LIG    1       -2.315  -1.723   1.651  0.00  0.00    +0.149 HD
ATOM     28  C   LIG    1       -4.091  -0.864   2.152  0.00  0.00    +0.210 C 
ATOM     29  O   LIG    1       -5.045  -0.209   1.748  0.00  0.00    -0.276 OA
ATOM     30  C   LIG    1       -3.725  -0.960   3.603  0.00  0.00    +0.109 C 
ENDBRANCH  25  26
ENDBRANCH   3  25
TORSDOF 7