REMARK  Name = BDB022129
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.477   1.190  -0.744  0.00  0.00    +0.078 A 
ATOM      2  C   LIG    1       -0.817   1.661  -0.617  0.00  0.00    +0.063 A 
ATOM      3  N   LIG    1       -1.658   0.721  -1.200  0.00  0.00    -0.201 N 
ATOM      4  N   LIG    1       -0.950  -0.391  -1.579  0.00  0.00    -0.171 NA
ATOM      5  C   LIG    1        0.322  -0.065  -1.364  0.00  0.00    +0.148 A 
ENDROOT
BRANCH   1  10
ATOM      6  N   LIG    1        4.809  -0.407   1.287  0.00  0.00    -0.297 NA
ATOM      7  C   LIG    1        3.447  -0.976   1.359  0.00  0.00    +0.103 C 
ATOM      8  C   LIG    1        2.292   0.050   1.284  0.00  0.00    +0.123 C 
ATOM      9  N   LIG    1        2.614   1.181   0.415  0.00  0.00    -0.295 N 
ATOM     10  C   LIG    1        1.708   1.868  -0.389  0.00  0.00    +0.250 C 
ATOM     11  O   LIG    1        1.941   3.000  -0.808  0.00  0.00    -0.270 OA
ATOM     12  C   LIG    1        3.897   1.831   0.685  0.00  0.00    +0.123 C 
ATOM     13  C   LIG    1        4.814   1.024   1.626  0.00  0.00    +0.103 C 
BRANCH   6  14
ATOM     14  C   LIG    1        5.788  -1.161   2.083  0.00  0.00    +0.112 C 
BRANCH  14  15
ATOM     15  C   LIG    1        6.016  -2.599   1.581  0.00  0.00    +0.174 C 
BRANCH  15  17
ATOM     16  C   LIG    1        6.611  -3.804   3.543  0.00  0.00    +0.194 C 
ATOM     17  O   LIG    1        7.058  -3.251   2.313  0.00  0.00    -0.382 OA
ENDBRANCH  15  17
ENDBRANCH  14  15
ENDBRANCH   6  14
ENDBRANCH   1  10
BRANCH   3  18
ATOM     18  C   LIG    1       -3.080   0.812  -1.425  0.00  0.00    +0.252 A 
ATOM     19  N   LIG    1       -3.700  -0.252  -1.975  0.00  0.00    -0.210 NA
ATOM     20  C   LIG    1       -5.026  -0.155  -2.212  0.00  0.00    +0.086 A 
ATOM     21  C   LIG    1       -5.774   0.960  -1.869  0.00  0.00    -0.006 A 
ATOM     22  C   LIG    1       -7.247   1.097  -2.072  0.00  0.00    +0.047 C 
ATOM     23  C   LIG    1       -5.044   1.996  -1.326  0.00  0.00    +0.120 A 
ATOM     24  N   LIG    1       -3.719   1.953  -1.095  0.00  0.00    -0.219 NA
BRANCH  20  25
ATOM     25  C   LIG    1       -5.574  -1.367  -2.828  0.00  0.00    +0.038 A 
ATOM     26  S   LIG    1       -6.376  -1.300  -4.344  0.00  0.00    -0.095 S 
ATOM     27  C   LIG    1       -6.644  -2.989  -4.356  0.00  0.00    +0.046 A 
ATOM     28  C   LIG    1       -6.109  -3.605  -3.248  0.00  0.00    +0.008 A 
ATOM     29  C   LIG    1       -5.481  -2.671  -2.374  0.00  0.00    +0.017 A 
ENDBRANCH  20  25
ENDBRANCH   3  18
BRANCH   2  30
ATOM     30  C   LIG    1       -1.217   3.025   0.021  0.00  0.00    +0.039 C 
ATOM     31  C   LIG    1       -0.617   3.440   1.342  0.00  0.00    +0.010 C 
ATOM     32  C   LIG    1       -2.054   3.029   1.275  0.00  0.00    +0.010 C 
ENDBRANCH   2  30
TORSDOF 7