REMARK  Name = BDB002946
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.711  -0.181   1.230  0.00  0.00    +0.184 C 
ATOM      2  C   LIG    1       -0.638  -1.683   0.868  0.00  0.00    +0.082 C 
ATOM      3  C   LIG    1        0.745  -1.853   0.183  0.00  0.00    +0.169 C 
ATOM      4  N   LIG    1        1.555  -0.672   0.640  0.00  0.00    -0.315 N 
ATOM      5  C   LIG    1        2.434  -0.019  -0.227  0.00  0.00    +0.083 C 
ATOM      6  C   LIG    1        2.757   1.282  -0.134  0.00  0.00    +0.031 C 
ATOM      7  C   LIG    1        2.131   2.079   0.904  0.00  0.00    +0.010 C 
ATOM      8  C   LIG    1        1.195   1.542   1.706  0.00  0.00    -0.002 C 
ATOM      9  C   LIG    1        0.749   0.097   1.622  0.00  0.00    +0.128 C 
ENDROOT
BRANCH   2  10
ATOM     10  C   LIG    1       -1.841  -2.227   0.120  0.00  0.00    -0.033 A 
ATOM     11  C   LIG    1       -2.933  -2.798   0.754  0.00  0.00    +0.049 A 
ATOM     12  S   LIG    1       -4.154  -3.307  -0.328  0.00  0.00    -0.105 S 
ATOM     13  C   LIG    1       -3.245  -2.790  -1.675  0.00  0.00    +0.045 A 
ATOM     14  C   LIG    1       -2.040  -2.237  -1.303  0.00  0.00    +0.011 A 
ENDBRANCH   2  10
BRANCH   3  15
ATOM     15  C   LIG    1        1.407  -3.175   0.629  0.00  0.00    +0.232 C 
ATOM     16  O   LIG    1        0.784  -4.181   0.954  0.00  0.00    -0.274 OA
ATOM     17  N   LIG    1        2.773  -3.191   0.595  0.00  0.00    -0.328 N 
ATOM     18  H   LIG    1        3.226  -4.004   0.992  0.00  0.00    +0.145 HD
ATOM     19  H   LIG    1        3.253  -2.301   0.679  0.00  0.00    +0.145 HD
ENDBRANCH   3  15
BRANCH   6  20
ATOM     20  C   LIG    1        3.712   1.844  -1.144  0.00  0.00    +0.161 C 
ATOM     21  O   LIG    1        4.461   1.107  -1.788  0.00  0.00    -0.292 OA
ATOM     22  C   LIG    1        3.744   3.337  -1.345  0.00  0.00    +0.091 C 
ENDBRANCH   6  20
BRANCH   1  23
ATOM     23  C   LIG    1       -1.115   0.701   0.058  0.00  0.00    +0.330 C 
ATOM     24  O   LIG    1       -0.746   0.534  -1.100  0.00  0.00    -0.249 OA
BRANCH  23  25
ATOM     25  O   LIG    1       -1.917   1.735   0.443  0.00  0.00    -0.464 OA
BRANCH  25  27
ATOM     26  C   LIG    1       -3.623   2.028  -1.252  0.00  0.00    +0.048 C 
ATOM     27  C   LIG    1       -2.381   2.608  -0.599  0.00  0.00    +0.229 C 
ENDBRANCH  25  27
ENDBRANCH  23  25
ENDBRANCH   1  23
BRANCH   1  28
ATOM     28  C   LIG    1       -1.581   0.017   2.397  0.00  0.00    +0.084 C 
ATOM     29  N   LIG    1       -2.229   0.151   3.351  0.00  0.00    -0.195 NA
ENDBRANCH   1  28
TORSDOF 7