REMARK  Name = BDB047999
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -5.817   3.258   0.101  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1       -4.748   2.228   0.309  0.00  0.00    -0.050 A 
ATOM      3  C   LIG    1       -4.831   0.980  -0.314  0.00  0.00    +0.018 A 
ATOM      4  C   LIG    1       -3.817   0.010  -0.155  0.00  0.00    +0.063 A 
ATOM      5  C   LIG    1       -4.075  -1.308  -0.781  0.00  0.00    +0.261 A 
ATOM      6  N   LIG    1       -3.070  -2.039  -1.427  0.00  0.00    -0.307 N 
ATOM      7  C   LIG    1       -1.665  -1.764  -1.402  0.00  0.00    +0.106 A 
ATOM      8  C   LIG    1       -0.982  -1.157  -0.351  0.00  0.00    +0.163 A 
ATOM      9  N   LIG    1       -1.676  -0.685   0.792  0.00  0.00    -0.326 N 
ATOM     10  C   LIG    1       -0.815  -0.568   1.972  0.00  0.00    +0.151 C 
ATOM     11  N   LIG    1        0.372  -1.027  -0.361  0.00  0.00    -0.195 NA
ATOM     12  C   LIG    1        1.074  -1.475  -1.406  0.00  0.00    +0.221 A 
ATOM     13  N   LIG    1        0.506  -2.070  -2.456  0.00  0.00    -0.220 NA
ATOM     14  C   LIG    1       -0.836  -2.201  -2.425  0.00  0.00    +0.144 A 
ATOM     15  C   LIG    1       -3.522  -3.176  -2.230  0.00  0.00    +0.152 C 
ATOM     16  O   LIG    1       -5.255  -1.676  -0.799  0.00  0.00    -0.267 OA
ATOM     17  C   LIG    1       -2.697   0.273   0.641  0.00  0.00    +0.056 A 
ATOM     18  C   LIG    1       -2.628   1.541   1.255  0.00  0.00    +0.027 A 
ATOM     19  C   LIG    1       -3.629   2.505   1.087  0.00  0.00    +0.005 A 
ENDROOT
BRANCH  12  20
ATOM     20  N   LIG    1        2.461  -1.377  -1.468  0.00  0.00    -0.284 N 
ATOM     21  H   LIG    1        2.777  -1.812  -2.322  0.00  0.00    +0.155 HD
BRANCH  20  22
ATOM     22  C   LIG    1        3.427  -0.750  -0.676  0.00  0.00    +0.034 A 
ATOM     23  C   LIG    1        3.125   0.068   0.419  0.00  0.00    +0.025 A 
ATOM     24  C   LIG    1        4.135   0.649   1.195  0.00  0.00    +0.030 A 
ATOM     25  C   LIG    1        5.470   0.411   0.876  0.00  0.00    +0.105 A 
ATOM     26  C   LIG    1        5.803  -0.417  -0.194  0.00  0.00    +0.030 A 
ATOM     27  C   LIG    1        4.784  -0.990  -0.961  0.00  0.00    +0.025 A 
BRANCH  25  28
ATOM     28  S   LIG    1        6.758   1.136   1.853  0.00  0.00    +0.056 S 
ATOM     29  O   LIG    1        6.189   1.593   3.100  0.00  0.00    -0.153 OA
ATOM     30  O   LIG    1        7.916   0.277   1.795  0.00  0.00    -0.153 OA
BRANCH  28  31
ATOM     31  N   LIG    1        7.101   2.531   0.974  0.00  0.00    -0.204 NA
ATOM     32  H   LIG    1        6.639   2.558   0.066  0.00  0.00    +0.144 HD
ATOM     33  H   LIG    1        6.867   3.345   1.545  0.00  0.00    +0.144 HD
ENDBRANCH  28  31
ENDBRANCH  25  28
ENDBRANCH  20  22
ENDBRANCH  12  20
TORSDOF 4