REMARK  Name = BDB061038
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.213   2.629   3.611  0.00  0.00    +0.046 C 
ATOM      2  C   LIG    1       -1.185   1.794   2.904  0.00  0.00    -0.024 A 
ATOM      3  C   LIG    1       -1.428   0.509   2.394  0.00  0.00    +0.110 A 
ATOM      4  C   LIG    1       -0.400  -0.213   1.756  0.00  0.00    +0.052 A 
ATOM      5  C   LIG    1        0.878   0.331   1.603  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1        1.121   1.606   2.104  0.00  0.00    +0.024 A 
ATOM      7  C   LIG    1        0.105   2.325   2.746  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   5   8
ATOM      8  N   LIG    1        1.842  -0.466   0.952  0.00  0.00    -0.284 N 
ATOM      9  H   LIG    1        1.524  -1.379   0.649  0.00  0.00    +0.155 HD
ATOM     10  C   LIG    1        3.152  -0.121   0.629  0.00  0.00    +0.242 C 
ATOM     11  O   LIG    1        3.669   0.973   0.841  0.00  0.00    -0.273 OA
BRANCH  10  12
ATOM     12  C   LIG    1        3.923  -1.294  -0.028  0.00  0.00    +0.194 C 
ATOM     13  C   LIG    1        4.190  -2.397   0.998  0.00  0.00    +0.043 C 
BRANCH  12  14
ATOM     14  N   LIG    1        5.141  -0.785  -0.670  0.00  0.00    -0.217 N 
ATOM     15  C   LIG    1        5.014  -0.157  -1.907  0.00  0.00    +0.272 A 
ATOM     16  O   LIG    1        3.954  -0.111  -2.531  0.00  0.00    -0.266 OA
ATOM     17  C   LIG    1        6.240   0.469  -2.485  0.00  0.00    +0.035 A 
ATOM     18  C   LIG    1        6.059   1.125  -3.820  0.00  0.00    +0.051 C 
ATOM     19  C   LIG    1        7.376   0.406  -1.783  0.00  0.00    +0.069 A 
ATOM     20 CL   LIG    1        8.881   1.064  -2.277  0.00  0.00    -0.081 Cl
ATOM     21  C   LIG    1        7.350  -0.285  -0.485  0.00  0.00    +0.153 A 
ATOM     22  N   LIG    1        6.317  -0.849   0.047  0.00  0.00    -0.174 NA
ENDBRANCH  12  14
ENDBRANCH  10  12
ENDBRANCH   5   8
BRANCH   3  23
ATOM     23  S   LIG    1       -3.002  -0.327   2.506  0.00  0.00    +0.059 S 
ATOM     24  O   LIG    1       -2.721  -1.707   2.842  0.00  0.00    -0.153 OA
ATOM     25  O   LIG    1       -3.949   0.453   3.269  0.00  0.00    -0.153 OA
BRANCH  23  26
ATOM     26  N   LIG    1       -3.489  -0.316   0.903  0.00  0.00    -0.190 NA
ATOM     27  H   LIG    1       -3.884  -1.216   0.595  0.00  0.00    +0.148 HD
BRANCH  26  28
ATOM     28  C   LIG    1       -4.216   0.857   0.393  0.00  0.00    +0.112 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -4.423   0.731  -1.121  0.00  0.00    +0.072 C 
BRANCH  29  30
ATOM     30  C   LIG    1       -5.395  -0.364  -1.503  0.00  0.00    +0.043 A 
ATOM     31  N   LIG    1       -5.261  -1.568  -0.886  0.00  0.00    -0.260 NA
ATOM     32  C   LIG    1       -6.111  -2.554  -1.251  0.00  0.00    +0.111 A 
ATOM     33  C   LIG    1       -7.090  -2.407  -2.217  0.00  0.00    +0.020 A 
ATOM     34  C   LIG    1       -7.205  -1.177  -2.852  0.00  0.00    +0.003 A 
ATOM     35  C   LIG    1       -6.345  -0.141  -2.497  0.00  0.00    +0.023 A 
ENDBRANCH  29  30
ENDBRANCH  28  29
ENDBRANCH  26  28
ENDBRANCH  23  26
ENDBRANCH   3  23
TORSDOF 8