REMARK  Name = BDB006101
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.245  -0.695   1.511  0.00  0.00    -0.175 NA
ATOM      2  C   LIG    1        2.113   0.787   1.438  0.00  0.00    +0.125 C 
ATOM      3  C   LIG    1        0.825   1.267   2.135  0.00  0.00    +0.102 C 
ATOM      4  N   LIG    1       -0.470   0.753   1.648  0.00  0.00    -0.294 NA
ATOM      5  C   LIG    1       -0.591  -0.697   1.866  0.00  0.00    +0.086 C 
ATOM      6  C   LIG    1        0.049  -1.662   0.865  0.00  0.00    +0.032 C 
ATOM      7  C   LIG    1        1.491  -1.393   0.449  0.00  0.00    +0.111 C 
ENDROOT
BRANCH   1   8
ATOM      8  S   LIG    1        3.781  -1.309   1.909  0.00  0.00    +0.061 S 
ATOM      9  O   LIG    1        3.681  -2.750   1.997  0.00  0.00    -0.153 OA
ATOM     10  O   LIG    1        4.303  -0.529   3.011  0.00  0.00    -0.153 OA
BRANCH   8  14
ATOM     11  C   LIG    1        6.287  -0.314  -1.798  0.00  0.00    +0.025 A 
ATOM     12  C   LIG    1        6.235   0.571  -0.717  0.00  0.00    +0.024 A 
ATOM     13  C   LIG    1        5.460   0.281   0.409  0.00  0.00    +0.030 A 
ATOM     14  C   LIG    1        4.749  -0.919   0.465  0.00  0.00    +0.106 A 
ATOM     15  C   LIG    1        4.857  -1.850  -0.570  0.00  0.00    +0.030 A 
ATOM     16  C   LIG    1        5.636  -1.547  -1.690  0.00  0.00    +0.024 A 
BRANCH  11  17
ATOM     17  N   LIG    1        7.160  -0.072  -2.863  0.00  0.00    -0.358 N 
ATOM     18  H   LIG    1        6.934  -0.576  -3.715  0.00  0.00    +0.142 HD
ATOM     19  H   LIG    1        7.353   0.910  -3.033  0.00  0.00    +0.142 HD
ENDBRANCH  11  17
ENDBRANCH   8  14
ENDBRANCH   1   8
BRANCH   4  20
ATOM     20  C   LIG    1       -0.785   1.204   0.283  0.00  0.00    +0.158 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.271   1.000  -0.009  0.00  0.00    +0.123 A 
ATOM     22  N   LIG    1       -3.170   1.257   1.000  0.00  0.00    -0.325 N 
ATOM     23  H   LIG    1       -2.786   1.473   1.914  0.00  0.00    +0.169 HD
ATOM     24  C   LIG    1       -4.524   1.116   0.900  0.00  0.00    +0.162 A 
ATOM     25  C   LIG    1       -4.986   0.686  -0.425  0.00  0.00    +0.057 A 
ATOM     26  C   LIG    1       -6.340   0.517  -0.647  0.00  0.00    +0.053 A 
ATOM     27  C   LIG    1       -7.258   0.775   0.470  0.00  0.00    +0.273 A 
ATOM     28  N   LIG    1       -6.677   1.163   1.659  0.00  0.00    -0.241 N 
ATOM     29  H   LIG    1       -7.296   1.344   2.443  0.00  0.00    +0.192 HD
ATOM     30  O   LIG    1       -8.470   0.647   0.336  0.00  0.00    -0.266 OA
ATOM     31  C   LIG    1       -6.783   0.108  -1.905  0.00  0.00    +0.014 A 
ATOM     32  C   LIG    1       -5.849  -0.126  -2.920  0.00  0.00    +0.003 A 
ATOM     33  C   LIG    1       -4.479   0.046  -2.676  0.00  0.00    +0.028 A 
ATOM     34  C   LIG    1       -4.026   0.455  -1.421  0.00  0.00    +0.077 A 
ATOM     35  N   LIG    1       -5.338   1.337   1.889  0.00  0.00    -0.153 NA
ATOM     36  N   LIG    1       -2.634   0.615  -1.204  0.00  0.00    -0.232 NA
ENDBRANCH  20  21
ENDBRANCH   4  20
TORSDOF 5