REMARK  Name = BDB029939
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.212   1.131   0.847  0.00  0.00    -0.112 NA
ATOM      2  H   LIG    1        0.203   0.128   1.103  0.00  0.00    +0.171 HD
ENDROOT
BRANCH   1   3
ATOM      3  N   LIG    1        1.661   1.633   0.793  0.00  0.00    -0.228 N 
ATOM      4  H   LIG    1        1.813   2.452   0.198  0.00  0.00    +0.171 HD
ATOM      5  C   LIG    1        2.637   0.662   0.933  0.00  0.00    +0.262 C 
ATOM      6  O   LIG    1        2.362  -0.463   1.345  0.00  0.00    -0.269 OA
BRANCH   5   7
ATOM      7  C   LIG    1        4.031   1.019   0.560  0.00  0.00    +0.075 A 
ATOM      8  C   LIG    1        4.372   2.260   0.025  0.00  0.00    +0.154 A 
ATOM      9  F   LIG    1        3.428   3.194  -0.177  0.00  0.00    -0.203 F 
ATOM     10  C   LIG    1        5.696   2.543  -0.309  0.00  0.00    +0.077 A 
ATOM     11 CL   LIG    1        6.118   4.080  -0.966  0.00  0.00    -0.081 Cl
ATOM     12  C   LIG    1        6.697   1.590  -0.115  0.00  0.00    +0.033 A 
ATOM     13  C   LIG    1        6.379   0.335   0.420  0.00  0.00    +0.004 A 
ATOM     14  C   LIG    1        5.042   0.063   0.755  0.00  0.00    +0.026 A 
BRANCH  13  15
ATOM     15  C   LIG    1        7.392  -0.686   0.641  0.00  0.00    +0.089 A 
ATOM     16  N   LIG    1        7.139  -1.847   1.336  0.00  0.00    -0.236 NA
ATOM     17  C   LIG    1        8.268  -2.520   1.327  0.00  0.00    +0.199 A 
ATOM     18  N   LIG    1        9.240  -1.842   0.655  0.00  0.00    -0.339 N 
ATOM     19  C   LIG    1       10.592  -2.298   0.455  0.00  0.00    +0.150 C 
ATOM     20  C   LIG    1        8.702  -0.667   0.209  0.00  0.00    +0.115 A 
ENDBRANCH  13  15
ENDBRANCH   5   7
ENDBRANCH   1   3
BRANCH   1  21
ATOM     21  S   LIG    1       -0.639   1.345  -0.620  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1       -0.109   2.541  -1.243  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -0.634   0.069  -1.295  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -2.278   1.690   0.013  0.00  0.00    +0.191 C 
BRANCH  24  30
ATOM     25  N   LIG    1       -6.757  -0.962  -0.172  0.00  0.00    -0.297 N 
ATOM     26  H   LIG    1       -6.664  -0.489   0.712  0.00  0.00    +0.150 HD
ATOM     27  C   LIG    1       -5.692  -0.810  -1.024  0.00  0.00    +0.302 C 
ATOM     28  N   LIG    1       -5.002   0.368  -0.863  0.00  0.00    -0.285 N 
ATOM     29  C   LIG    1       -3.854   0.670  -1.705  0.00  0.00    +0.114 C 
ATOM     30  C   LIG    1       -3.277   1.961  -1.119  0.00  0.00    +0.030 C 
ATOM     31  C   LIG    1       -4.541   2.659  -0.598  0.00  0.00    +0.026 C 
ATOM     32  C   LIG    1       -5.401   1.519  -0.071  0.00  0.00    +0.109 C 
ATOM     33  O   LIG    1       -5.386  -1.647  -1.867  0.00  0.00    -0.253 OA
BRANCH  25  35
ATOM     34  C   LIG    1       -6.831  -3.296   0.600  0.00  0.00    +0.027 C 
ATOM     35  C   LIG    1       -7.547  -2.187  -0.170  0.00  0.00    +0.068 C 
ATOM     36  C   LIG    1       -8.921  -1.913   0.433  0.00  0.00    +0.027 C 
ENDBRANCH  25  35
ENDBRANCH  24  30
ENDBRANCH  21  24
ENDBRANCH   1  21
TORSDOF 7