REMARK  Name = BDB035947
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.019  -0.273   1.373  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1        0.321  -0.156   0.922  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        0.625   1.172   1.132  0.00  0.00    +0.173 A 
ATOM      4  C   LIG    1        1.853   1.752   0.838  0.00  0.00    +0.058 A 
ATOM      5  C   LIG    1        2.840   0.917   0.277  0.00  0.00    -0.008 A 
ATOM      6  C   LIG    1        2.558  -0.453   0.025  0.00  0.00    +0.003 A 
ATOM      7  C   LIG    1        3.611  -1.351  -0.588  0.00  0.00    +0.043 C 
ATOM      8  C   LIG    1        3.015  -2.660  -1.082  0.00  0.00    +0.046 C 
ATOM      9  C   LIG    1        2.071  -3.194  -0.025  0.00  0.00    +0.229 C 
ATOM     10  O   LIG    1        0.961  -2.315   0.163  0.00  0.00    -0.491 OA
ATOM     11  O   LIG    1       -0.454   1.803   1.665  0.00  0.00    -0.353 OA
ATOM     12  C   LIG    1        1.299  -1.001   0.370  0.00  0.00    +0.138 A 
ATOM     13  N   LIG    1       -1.491   0.896   1.813  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   5  14
ATOM     14  C   LIG    1        4.149   1.512  -0.032  0.00  0.00    -0.017 A 
ATOM     15  C   LIG    1        4.344   2.239  -1.216  0.00  0.00    +0.008 A 
ATOM     16  C   LIG    1        5.586   2.807  -1.508  0.00  0.00    +0.001 A 
ATOM     17  C   LIG    1        6.648   2.656  -0.618  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1        6.469   1.941   0.565  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1        5.227   1.373   0.856  0.00  0.00    +0.008 A 
ENDBRANCH   5  14
BRANCH   1  20
ATOM     20  N   LIG    1       -1.738  -1.460   1.340  0.00  0.00    -0.196 N 
ATOM     21  H   LIG    1       -1.332  -2.244   0.832  0.00  0.00    +0.175 HD
BRANCH  20  22
ATOM     22  S   LIG    1       -3.392  -1.566   1.543  0.00  0.00    +0.081 S 
ATOM     23  O   LIG    1       -3.763  -2.902   1.112  0.00  0.00    -0.150 OA
ATOM     24  O   LIG    1       -3.682  -1.134   2.895  0.00  0.00    -0.150 OA
BRANCH  22  26
ATOM     25  C   LIG    1       -5.042   0.497   0.703  0.00  0.00    +0.150 A 
ATOM     26  C   LIG    1       -4.068  -0.443   0.353  0.00  0.00    +0.191 A 
ATOM     27  C   LIG    1       -3.626  -0.507  -0.977  0.00  0.00    +0.150 A 
ATOM     28  C   LIG    1       -4.103   0.403  -1.927  0.00  0.00    +0.048 A 
ATOM     29  C   LIG    1       -5.068   1.341  -1.571  0.00  0.00    +0.007 A 
ATOM     30  C   LIG    1       -5.550   1.375  -0.264  0.00  0.00    +0.048 A 
BRANCH  25  32
ATOM     31  C   LIG    1       -5.168   1.645   2.701  0.00  0.00    +0.277 C 
ATOM     32  O   LIG    1       -5.615   0.518   1.944  0.00  0.00    -0.493 OA
ENDBRANCH  25  32
BRANCH  27  33
ATOM     33  O   LIG    1       -2.675  -1.418  -1.362  0.00  0.00    -0.493 OA
ATOM     34  C   LIG    1       -3.246  -2.430  -2.195  0.00  0.00    +0.277 C 
ENDBRANCH  27  33
ENDBRANCH  22  26
ENDBRANCH  20  22
ENDBRANCH   1  20
TORSDOF 6