REMARK  Name = BDB012140
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.243   0.776   2.312  0.00  0.00    +0.245 C 
ATOM      2  N   LIG    1       -1.841   1.533   1.337  0.00  0.00    -0.307 N 
ATOM      3  H   LIG    1       -1.301   1.863   0.548  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1       -1.829   0.399   3.321  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1        2.217   0.017   1.014  0.00  0.00    +0.081 A 
ATOM      6  C   LIG    1        0.850   0.181   0.824  0.00  0.00    -0.010 A 
ATOM      7  C   LIG    1        0.133  -0.038  -0.475  0.00  0.00    +0.047 C 
ATOM      8  C   LIG    1        0.176   0.495   2.079  0.00  0.00    +0.048 A 
ATOM      9  C   LIG    1        1.061   0.454   3.140  0.00  0.00    +0.060 A 
ATOM     10  S   LIG    1        2.662   0.162   2.658  0.00  0.00    -0.081 S 
BRANCH   5  12
ATOM     11  C   LIG    1        4.287  -1.047   0.340  0.00  0.00    +0.408 C 
ATOM     12  N   LIG    1        3.246  -0.142   0.070  0.00  0.00    -0.231 N 
ATOM     13  O   LIG    1        4.313  -1.879   1.241  0.00  0.00    -0.226 OA
BRANCH  12  14
ATOM     14  C   LIG    1        3.294   0.677  -1.147  0.00  0.00    +0.114 C 
ATOM     15  C   LIG    1        4.116   1.944  -0.942  0.00  0.00    +0.025 C 
ENDBRANCH  12  14
BRANCH  11  16
ATOM     16  O   LIG    1        5.307  -0.940  -0.568  0.00  0.00    -0.450 OA
BRANCH  16  18
ATOM     17  C   LIG    1        7.447  -1.576  -1.412  0.00  0.00    +0.048 C 
ATOM     18  C   LIG    1        6.400  -1.840  -0.348  0.00  0.00    +0.230 C 
ENDBRANCH  16  18
ENDBRANCH  11  16
ENDBRANCH   5  12
ENDBRANCH   1   8
BRANCH   2  19
ATOM     19  C   LIG    1       -3.256   1.819   1.323  0.00  0.00    +0.145 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.941   0.842   0.413  0.00  0.00    +0.037 A 
ATOM     21  C   LIG    1       -3.691   1.072  -1.050  0.00  0.00    +0.254 A 
ATOM     22  O   LIG    1       -2.927   1.948  -1.449  0.00  0.00    -0.268 OA
ATOM     23  N   LIG    1       -4.342   0.241  -1.925  0.00  0.00    -0.326 N 
ATOM     24  H   LIG    1       -4.163   0.416  -2.906  0.00  0.00    +0.169 HD
ATOM     25  C   LIG    1       -5.168  -0.788  -1.549  0.00  0.00    +0.016 A 
ATOM     26  C   LIG    1       -5.782  -1.607  -2.642  0.00  0.00    +0.063 C 
ATOM     27  C   LIG    1       -5.377  -1.011  -0.243  0.00  0.00    +0.024 A 
ATOM     28  C   LIG    1       -4.754  -0.176   0.775  0.00  0.00    -0.039 A 
ATOM     29  C   LIG    1       -5.093  -0.564   2.188  0.00  0.00    +0.044 C 
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 7