REMARK  Name = BDB029888
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.952   1.992  -3.909  0.00  0.00    +0.047 C 
ATOM      2  C   LIG    1        2.421   1.276  -2.703  0.00  0.00    -0.014 A 
ATOM      3  C   LIG    1        1.073   0.906  -2.645  0.00  0.00    +0.138 A 
ATOM      4  F   LIG    1        0.278   1.233  -3.678  0.00  0.00    -0.204 F 
ATOM      5  C   LIG    1        0.555   0.221  -1.544  0.00  0.00    +0.074 A 
ATOM      6  C   LIG    1        1.417  -0.103  -0.485  0.00  0.00    +0.026 A 
ATOM      7  C   LIG    1        2.778   0.242  -0.520  0.00  0.00    +0.003 A 
ATOM      8  C   LIG    1        3.268   0.930  -1.641  0.00  0.00    +0.016 A 
ENDROOT
BRANCH   7   9
ATOM      9  C   LIG    1        3.634  -0.121   0.600  0.00  0.00    +0.089 A 
ATOM     10  N   LIG    1        3.162  -0.760   1.726  0.00  0.00    -0.236 NA
ATOM     11  C   LIG    1        4.201  -0.920   2.512  0.00  0.00    +0.200 A 
ATOM     12  N   LIG    1        5.333  -0.422   1.938  0.00  0.00    -0.334 N 
ATOM     13  C   LIG    1        4.992   0.100   0.720  0.00  0.00    +0.115 A 
BRANCH  12  14
ATOM     14  C   LIG    1        6.652  -0.434   2.525  0.00  0.00    +0.150 C 
BRANCH  14  15
ATOM     15  C   LIG    1        7.413  -1.716   2.216  0.00  0.00    +0.177 C 
BRANCH  15  16
ATOM     16  O   LIG    1        8.710  -1.676   2.800  0.00  0.00    -0.393 OA
ATOM     17  H   LIG    1        9.268  -1.092   2.257  0.00  0.00    +0.209 HD
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH  12  14
ENDBRANCH   7   9
BRANCH   5  18
ATOM     18  C   LIG    1       -0.876  -0.180  -1.444  0.00  0.00    +0.262 C 
ATOM     19  N   LIG    1       -1.695   0.117  -2.524  0.00  0.00    -0.228 N 
ATOM     20  H   LIG    1       -1.396   0.844  -3.177  0.00  0.00    +0.171 HD
ATOM     21  O   LIG    1       -1.291  -0.734  -0.428  0.00  0.00    -0.269 OA
BRANCH  19  22
ATOM     22  N   LIG    1       -3.177   0.039  -2.296  0.00  0.00    -0.112 NA
ATOM     23  H   LIG    1       -3.742  -0.515  -2.944  0.00  0.00    +0.171 HD
BRANCH  22  24
ATOM     24  S   LIG    1       -3.947   1.414  -1.695  0.00  0.00    +0.045 S 
ATOM     25  O   LIG    1       -5.269   1.431  -2.283  0.00  0.00    -0.157 OA
ATOM     26  O   LIG    1       -3.042   2.531  -1.880  0.00  0.00    -0.157 OA
BRANCH  24  27
ATOM     27  C   LIG    1       -4.074   1.056   0.057  0.00  0.00    +0.190 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -4.732  -0.286   0.392  0.00  0.00    +0.016 C 
ATOM     29  C   LIG    1       -4.499  -0.645   1.863  0.00  0.00    +0.033 C 
ATOM     30  C   LIG    1       -5.111  -2.006   2.198  0.00  0.00    +0.160 C 
ATOM     31  O   LIG    1       -6.237  -2.341   1.385  0.00  0.00    -0.380 OA
ATOM     32  C   LIG    1       -7.022  -1.207   1.039  0.00  0.00    +0.160 C 
ATOM     33  C   LIG    1       -6.242  -0.297   0.093  0.00  0.00    +0.033 C 
ENDBRANCH  27  28
ENDBRANCH  24  27
ENDBRANCH  22  24
ENDBRANCH  19  22
ENDBRANCH   5  18
TORSDOF 9