REMARK  Name = BDB029791
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.099   0.584   0.878  0.00  0.00    +0.004 A 
ATOM      2  C   LIG    1        1.127   0.355   1.861  0.00  0.00    +0.026 A 
ATOM      3  C   LIG    1        0.404   1.426   2.411  0.00  0.00    +0.075 A 
ATOM      4  C   LIG    1        0.679   2.731   2.008  0.00  0.00    +0.154 A 
ATOM      5  F   LIG    1        0.032   3.768   2.565  0.00  0.00    -0.203 F 
ATOM      6  C   LIG    1        1.637   2.964   1.026  0.00  0.00    +0.077 A 
ATOM      7 CL   LIG    1        1.967   4.570   0.496  0.00  0.00    -0.081 Cl
ATOM      8  C   LIG    1        2.340   1.900   0.458  0.00  0.00    +0.033 A 
ENDROOT
BRANCH   1  13
ATOM      9  N   LIG    1        3.782  -2.432  -0.153  0.00  0.00    -0.334 N 
ATOM     10  C   LIG    1        4.144  -1.522  -1.118  0.00  0.00    +0.107 A 
ATOM     11  C   LIG    1        5.037  -1.833  -2.263  0.00  0.00    +0.086 C 
ATOM     12  N   LIG    1        3.592  -0.350  -0.874  0.00  0.00    -0.233 NA
ATOM     13  C   LIG    1        2.853  -0.502   0.276  0.00  0.00    +0.089 A 
ATOM     14  C   LIG    1        2.960  -1.794   0.739  0.00  0.00    +0.115 A 
BRANCH   9  16
ATOM     15  C   LIG    1        3.221  -4.763  -0.729  0.00  0.00    +0.027 C 
ATOM     16  C   LIG    1        4.198  -3.817  -0.053  0.00  0.00    +0.119 C 
ENDBRANCH   9  16
ENDBRANCH   1  13
BRANCH   3  17
ATOM     17  C   LIG    1       -0.620   1.117   3.430  0.00  0.00    +0.262 C 
ATOM     18  N   LIG    1       -1.826   1.790   3.400  0.00  0.00    -0.228 N 
ATOM     19  H   LIG    1       -2.551   1.363   3.984  0.00  0.00    +0.171 HD
ATOM     20  O   LIG    1       -0.395   0.243   4.263  0.00  0.00    -0.269 OA
BRANCH  18  21
ATOM     21  N   LIG    1       -2.335   2.363   2.086  0.00  0.00    -0.112 NA
ATOM     22  H   LIG    1       -2.332   3.392   2.053  0.00  0.00    +0.171 HD
BRANCH  21  23
ATOM     23  S   LIG    1       -3.846   1.770   1.560  0.00  0.00    +0.047 S 
ATOM     24  O   LIG    1       -4.661   2.934   1.297  0.00  0.00    -0.157 OA
ATOM     25  O   LIG    1       -4.252   0.754   2.509  0.00  0.00    -0.157 OA
BRANCH  23  26
ATOM     26  C   LIG    1       -3.383   0.985   0.005  0.00  0.00    +0.149 C 
ATOM     27  C   LIG    1       -2.603   1.939  -0.912  0.00  0.00    +0.028 C 
ATOM     28  C   LIG    1       -2.747   1.609  -2.399  0.00  0.00    +0.002 C 
ATOM     29  C   LIG    1       -2.969   0.120  -2.629  0.00  0.00    +0.000 C 
ATOM     30  C   LIG    1       -4.245  -0.375  -1.948  0.00  0.00    +0.002 C 
ATOM     31  C   LIG    1       -4.618   0.418  -0.694  0.00  0.00    +0.028 C 
ENDBRANCH  23  26
ENDBRANCH  21  23
ENDBRANCH  18  21
ENDBRANCH   3  17
TORSDOF 6