REMARK  Name = BDB012121
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.862  -1.060   0.729  0.00  0.00    -0.003 A 
ATOM      2  C   LIG    1        0.092  -0.247   1.343  0.00  0.00    -0.028 A 
ATOM      3  C   LIG    1       -0.019   0.328   2.725  0.00  0.00    +0.045 C 
ATOM      4  C   LIG    1        1.246  -0.009   0.485  0.00  0.00    +0.047 A 
ATOM      5  C   LIG    1        1.099  -0.663  -0.723  0.00  0.00    +0.058 A 
ATOM      6  S   LIG    1       -0.359  -1.525  -0.845  0.00  0.00    -0.100 S 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1        2.433   0.780   0.850  0.00  0.00    +0.245 C 
ATOM      8  N   LIG    1        3.115   1.334  -0.207  0.00  0.00    -0.307 N 
ATOM      9  H   LIG    1        2.784   1.210  -1.155  0.00  0.00    +0.149 HD
ATOM     10  O   LIG    1        2.780   0.944   2.016  0.00  0.00    -0.270 OA
BRANCH   8  11
ATOM     11  C   LIG    1        4.347   2.069  -0.046  0.00  0.00    +0.145 C 
BRANCH  11  12
ATOM     12  C   LIG    1        5.499   1.178  -0.406  0.00  0.00    +0.037 A 
ATOM     13  C   LIG    1        5.654   0.925  -1.878  0.00  0.00    +0.254 A 
ATOM     14  O   LIG    1        4.857   1.370  -2.700  0.00  0.00    -0.268 OA
ATOM     15  N   LIG    1        6.724   0.159  -2.263  0.00  0.00    -0.326 N 
ATOM     16  H   LIG    1        6.809   0.002  -3.260  0.00  0.00    +0.169 HD
ATOM     17  C   LIG    1        7.630  -0.399  -1.397  0.00  0.00    +0.016 A 
ATOM     18  C   LIG    1        8.729  -1.221  -1.995  0.00  0.00    +0.063 C 
ATOM     19  C   LIG    1        7.488  -0.188  -0.081  0.00  0.00    +0.024 A 
ATOM     20  C   LIG    1        6.396   0.624   0.441  0.00  0.00    -0.039 A 
ATOM     21  C   LIG    1        6.382   0.756   1.939  0.00  0.00    +0.044 C 
ENDBRANCH  11  12
ENDBRANCH   8  11
ENDBRANCH   4   7
BRANCH   1  22
ATOM     22  C   LIG    1       -2.190  -1.558   1.302  0.00  0.00    +0.029 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -3.447  -0.789   0.781  0.00  0.00    -0.003 C 
ATOM     24  C   LIG    1       -3.840  -1.073  -0.679  0.00  0.00    +0.005 C 
ATOM     25  C   LIG    1       -5.140  -0.360  -1.064  0.00  0.00    +0.019 C 
ATOM     26  C   LIG    1       -5.035   1.160  -0.834  0.00  0.00    +0.056 C 
ATOM     27  C   LIG    1       -4.645   1.450   0.628  0.00  0.00    +0.019 C 
ATOM     28  C   LIG    1       -3.353   0.729   1.020  0.00  0.00    +0.005 C 
BRANCH  26  29
ATOM     29  N   LIG    1       -6.225   1.947  -1.221  0.00  0.00    -0.305 NA
ATOM     30  C   LIG    1       -6.349   2.070  -2.674  0.00  0.00    +0.104 C 
ATOM     31  C   LIG    1       -7.486   1.478  -0.648  0.00  0.00    +0.104 C 
ENDBRANCH  26  29
ENDBRANCH  22  23
BRANCH  22  33
ATOM     32  C   LIG    1       -1.336  -3.868   2.014  0.00  0.00    +0.004 C 
ATOM     33  C   LIG    1       -2.365  -3.092   1.197  0.00  0.00    +0.005 C 
ENDBRANCH  22  33
ENDBRANCH   1  22
TORSDOF 7