REMARK  Name = BDB022131
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.049   1.722   0.363  0.00  0.00    +0.078 A 
ATOM      2  C   LIG    1       -0.787   0.897   1.203  0.00  0.00    +0.057 A 
ATOM      3  C   LIG    1       -0.519   0.504   2.614  0.00  0.00    +0.066 C 
ATOM      4  N   LIG    1       -1.890   0.459   0.468  0.00  0.00    -0.202 N 
ATOM      5  N   LIG    1       -1.863   0.971  -0.802  0.00  0.00    -0.171 NA
ATOM      6  C   LIG    1       -0.784   1.745  -0.834  0.00  0.00    +0.148 A 
ENDROOT
BRANCH   1  11
ATOM      7  N   LIG    1        4.696   0.993  -0.568  0.00  0.00    -0.297 NA
ATOM      8  C   LIG    1        3.801   1.138  -1.726  0.00  0.00    +0.103 C 
ATOM      9  C   LIG    1        2.343   1.375  -1.270  0.00  0.00    +0.123 C 
ATOM     10  N   LIG    1        2.222   2.390  -0.216  0.00  0.00    -0.295 N 
ATOM     11  C   LIG    1        1.170   2.445   0.697  0.00  0.00    +0.250 C 
ATOM     12  O   LIG    1        1.247   3.078   1.747  0.00  0.00    -0.270 OA
ATOM     13  C   LIG    1        3.445   3.130   0.072  0.00  0.00    +0.123 C 
ATOM     14  C   LIG    1        4.645   2.188   0.310  0.00  0.00    +0.103 C 
BRANCH   7  15
ATOM     15  C   LIG    1        6.086   0.656  -0.927  0.00  0.00    +0.112 C 
BRANCH  15  16
ATOM     16  C   LIG    1        6.294  -0.766  -1.488  0.00  0.00    +0.174 C 
BRANCH  16  18
ATOM     17  C   LIG    1        5.167  -2.025   0.194  0.00  0.00    +0.194 C 
ATOM     18  O   LIG    1        6.393  -1.776  -0.481  0.00  0.00    -0.382 OA
ENDBRANCH  16  18
ENDBRANCH  15  16
ENDBRANCH   7  15
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -2.968  -0.412   0.886  0.00  0.00    +0.252 A 
ATOM     20  N   LIG    1       -3.923  -0.712  -0.019  0.00  0.00    -0.210 NA
ATOM     21  C   LIG    1       -4.927  -1.526   0.372  0.00  0.00    +0.086 A 
ATOM     22  C   LIG    1       -5.043  -2.017   1.662  0.00  0.00    -0.006 A 
ATOM     23  C   LIG    1       -6.158  -2.879   2.154  0.00  0.00    +0.047 C 
ATOM     24  C   LIG    1       -4.008  -1.664   2.504  0.00  0.00    +0.120 A 
ATOM     25  N   LIG    1       -2.974  -0.878   2.151  0.00  0.00    -0.219 NA
BRANCH  21  26
ATOM     26  C   LIG    1       -5.886  -1.786  -0.706  0.00  0.00    +0.038 A 
ATOM     27  S   LIG    1       -6.226  -3.389  -1.217  0.00  0.00    -0.095 S 
ATOM     28  C   LIG    1       -7.313  -2.850  -2.422  0.00  0.00    +0.046 A 
ATOM     29  C   LIG    1       -7.396  -1.478  -2.465  0.00  0.00    +0.008 A 
ATOM     30  C   LIG    1       -6.562  -0.865  -1.486  0.00  0.00    +0.017 A 
ENDBRANCH  21  26
ENDBRANCH   4  19
TORSDOF 6