REMARK  Name = BDB057400
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.293  -0.389   0.511  0.00  0.00    +0.127 A 
ATOM      2  N   LIG    1       -0.949  -1.474   0.081  0.00  0.00    -0.211 NA
ATOM      3  C   LIG    1       -2.222  -1.651   0.482  0.00  0.00    +0.182 A 
ATOM      4  N   LIG    1       -2.894  -0.790   1.275  0.00  0.00    -0.211 NA
ATOM      5  C   LIG    1       -2.228   0.292   1.688  0.00  0.00    +0.124 A 
ATOM      6  C   LIG    1       -0.916   0.527   1.338  0.00  0.00    +0.087 A 
ENDROOT
BRANCH   1  10
ATOM      7  N   LIG    1        3.748   1.087  -0.676  0.00  0.00    -0.176 NA
ATOM      8  C   LIG    1        2.496   1.169  -1.488  0.00  0.00    +0.128 C 
ATOM      9  C   LIG    1        1.209   1.073  -0.646  0.00  0.00    +0.123 C 
ATOM     10  N   LIG    1        1.054  -0.184   0.130  0.00  0.00    -0.314 N 
ATOM     11  C   LIG    1        1.690  -1.384  -0.428  0.00  0.00    +0.108 C 
ATOM     12  C   LIG    1        3.215  -1.355  -0.257  0.00  0.00    +0.036 C 
ATOM     13  C   LIG    1        3.803  -0.056   0.281  0.00  0.00    +0.111 C 
BRANCH   7  14
ATOM     14  S   LIG    1        5.166   1.353  -1.600  0.00  0.00    +0.054 S 
ATOM     15  O   LIG    1        4.913   2.517  -2.425  0.00  0.00    -0.153 OA
ATOM     16  O   LIG    1        5.495   0.084  -2.220  0.00  0.00    -0.153 OA
BRANCH  14  18
ATOM     17  C   LIG    1        7.524   1.109  -0.334  0.00  0.00    +0.030 C 
ATOM     18  C   LIG    1        6.379   1.796  -0.437  0.00  0.00    +0.145 C 
ENDBRANCH  14  18
ENDBRANCH   7  14
ENDBRANCH   1  10
BRANCH   3  19
ATOM     19  C   LIG    1       -2.944  -2.864   0.016  0.00  0.00    +0.108 A 
ATOM     20  N   LIG    1       -2.350  -3.617  -0.956  0.00  0.00    -0.252 NA
ATOM     21  C   LIG    1       -2.993  -4.723  -1.390  0.00  0.00    +0.111 A 
ATOM     22  C   LIG    1       -4.221  -5.138  -0.911  0.00  0.00    +0.020 A 
ATOM     23  C   LIG    1       -4.829  -4.374   0.075  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1       -4.188  -3.228   0.543  0.00  0.00    +0.031 A 
ENDBRANCH   3  19
BRANCH   5  25
ATOM     25  N   LIG    1       -2.950   1.158   2.507  0.00  0.00    -0.328 N 
ATOM     26  H   LIG    1       -3.870   0.736   2.624  0.00  0.00    +0.147 HD
BRANCH  25  27
ATOM     27  C   LIG    1       -3.021   2.562   2.091  0.00  0.00    +0.114 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -3.842   2.731   0.815  0.00  0.00    +0.139 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -3.943   4.185   0.440  0.00  0.00    +0.306 C 
ATOM     30  O   LIG    1       -3.433   5.106   1.056  0.00  0.00    -0.251 OA
BRANCH  29  31
ATOM     31  O   LIG    1       -4.672   4.381  -0.683  0.00  0.00    -0.481 OA
ATOM     32  H   LIG    1       -5.019   3.561  -1.085  0.00  0.00    +0.295 HD
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH   5  25
TORSDOF 9