REMARK  Name = BDB029867
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.419  -1.288  -1.310  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1       -0.556  -2.280  -1.525  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1       -1.352  -0.591  -0.563  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1       -1.063   0.463   0.003  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -2.721  -1.159  -0.453  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1       -3.093  -2.354  -1.067  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1       -2.199  -3.051  -1.788  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1       -4.393  -2.838  -0.934  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1       -4.854  -4.313  -1.695  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1       -5.334  -2.132  -0.186  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1       -4.984  -0.928   0.444  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1       -3.673  -0.451   0.303  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1       -5.989  -0.216   1.220  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1       -7.296  -0.639   1.313  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1       -7.899   0.236   2.086  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1       -7.036   1.206   2.499  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1       -7.357   2.316   3.359  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1       -5.810   0.937   1.956  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1        1.042  -0.868  -1.101  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1        1.074   0.001  -0.544  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1        1.990  -2.059  -0.327  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1        2.159  -1.633   1.044  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1        1.396  -3.340  -0.655  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1        3.544  -1.906  -1.200  0.00  0.00    +0.190 C 
BRANCH  24  27
ATOM     25  C   LIG    1        5.236   1.115  -1.744  0.00  0.00    +0.074 C 
ATOM     26  C   LIG    1        3.756   0.704  -1.561  0.00  0.00    +0.027 C 
ATOM     27  C   LIG    1        4.255  -0.603  -0.888  0.00  0.00    +0.015 C 
ATOM     28  C   LIG    1        5.584  -0.390  -1.659  0.00  0.00    +0.027 C 
BRANCH  25  31
ATOM     29  C   LIG    1        7.458   3.173   0.589  0.00  0.00    +0.109 C 
ATOM     30  C   LIG    1        7.093   2.327  -0.602  0.00  0.00    +0.210 C 
ATOM     31  N   LIG    1        5.775   1.927  -0.632  0.00  0.00    -0.313 N 
ATOM     32  H   LIG    1        5.165   2.245   0.112  0.00  0.00    +0.149 HD
ATOM     33  O   LIG    1        7.909   2.040  -1.472  0.00  0.00    -0.276 OA
ENDBRANCH  25  31
ENDBRANCH  24  27
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 7