REMARK  Name = BDB023161
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.464  -1.121   1.171  0.00  0.00    -0.265 OA
ATOM      2  C   LIG    1       -0.720  -0.809   0.253  0.00  0.00    +0.298 C 
ATOM      3  N   LIG    1       -1.167  -0.206  -0.923  0.00  0.00    -0.179 N 
ATOM      4  H   LIG    1       -0.492   0.154  -1.592  0.00  0.00    +0.177 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1        0.715  -0.984   0.270  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.461  -0.546  -0.797  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.764  -0.827  -0.521  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.873  -1.443   0.716  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        4.153  -1.804   1.151  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        5.265  -1.537   0.347  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        5.130  -0.902  -0.897  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        4.326  -2.408   2.335  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.848  -0.544  -1.353  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.551  -1.540   1.221  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.265  -0.653  -1.700  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        6.407   0.349  -2.720  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        7.914   0.084  -2.651  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        7.624  -0.497  -1.263  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   2   5
BRANCH   3  19
ATOM     19  S   LIG    1       -2.740   0.196  -1.238  0.00  0.00    +0.079 S 
ATOM     20  O   LIG    1       -3.515  -1.027  -1.167  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.722   0.983  -2.453  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1       -3.216   1.264   0.078  0.00  0.00    +0.164 A 
ATOM     23  C   LIG    1       -4.379   1.052   0.841  0.00  0.00    +0.057 A 
ATOM     24  C   LIG    1       -4.665   1.995   1.847  0.00  0.00    +0.025 A 
ATOM     25  C   LIG    1       -3.815   3.074   2.113  0.00  0.00    +0.005 A 
ATOM     26  C   LIG    1       -2.662   3.246   1.360  0.00  0.00    +0.040 A 
ATOM     27  C   LIG    1       -2.372   2.344   0.344  0.00  0.00    +0.152 A 
ATOM     28  F   LIG    1       -1.249   2.535  -0.365  0.00  0.00    -0.203 F 
BRANCH  23  29
ATOM     29  N   LIG    1       -5.305   0.021   0.546  0.00  0.00    -0.339 N 
ATOM     30  H   LIG    1       -4.878  -0.750   0.013  0.00  0.00    +0.146 HD
BRANCH  29  31
ATOM     31  C   LIG    1       -6.345  -0.385   1.491  0.00  0.00    +0.071 C 
ATOM     32  C   LIG    1       -7.547  -1.136   0.989  0.00  0.00    +0.024 C 
ATOM     33  C   LIG    1       -7.698   0.269   1.490  0.00  0.00    +0.024 C 
ENDBRANCH  29  31
ENDBRANCH  23  29
ENDBRANCH  19  22
ENDBRANCH   3  19
TORSDOF 6