REMARK  Name = BDB030139
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.153  -0.617  -0.070  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1       -1.026  -1.256  -0.859  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1       -2.405  -0.104   0.218  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1       -2.542   0.916   0.893  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -3.592  -0.816  -0.325  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1       -3.488  -1.961  -1.113  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1       -2.280  -2.464  -1.421  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1       -4.635  -2.592  -1.591  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1       -4.507  -4.010  -2.561  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1       -5.897  -2.083  -1.287  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1       -6.028  -0.930  -0.499  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1       -4.867  -0.304  -0.022  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1       -7.359  -0.421  -0.202  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1       -8.509  -1.062  -0.607  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1       -9.502  -0.322  -0.167  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1       -9.042   0.771   0.505  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1       -9.859   1.791   1.112  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1       -7.675   0.727   0.495  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1        0.028   0.334   0.190  0.00  0.00    -0.108 NA
ATOM     20  H   LIG    1       -0.294   1.142   0.748  0.00  0.00    +0.172 HD
BRANCH  19  21
ATOM     21  S   LIG    1        0.749   0.939  -1.242  0.00  0.00    +0.074 S 
ATOM     22  O   LIG    1        0.387   2.335  -1.343  0.00  0.00    -0.152 OA
ATOM     23  O   LIG    1        0.463  -0.006  -2.304  0.00  0.00    -0.152 OA
BRANCH  21  27
ATOM     24  C   LIG    1        5.193   0.621  -0.246  0.00  0.00    +0.121 A 
ATOM     25  C   LIG    1        4.493  -0.499  -0.701  0.00  0.00    +0.047 A 
ATOM     26  C   LIG    1        3.130  -0.402  -1.000  0.00  0.00    +0.032 A 
ATOM     27  C   LIG    1        2.469   0.819  -0.836  0.00  0.00    +0.107 A 
ATOM     28  C   LIG    1        3.161   1.947  -0.396  0.00  0.00    +0.032 A 
ATOM     29  C   LIG    1        4.521   1.840  -0.099  0.00  0.00    +0.047 A 
BRANCH  24  30
ATOM     30  O   LIG    1        6.520   0.663   0.077  0.00  0.00    -0.491 OA
BRANCH  30  31
ATOM     31  C   LIG    1        7.256  -0.558  -0.010  0.00  0.00    +0.244 C 
BRANCH  31  32
ATOM     32  C   LIG    1        8.715  -0.309   0.412  0.00  0.00    +0.121 C 
BRANCH  32  34
ATOM     33  C   LIG    1       10.236   0.129   2.236  0.00  0.00    +0.101 C 
ATOM     34  N   LIG    1        8.844  -0.055   1.854  0.00  0.00    -0.316 NA
ATOM     35  H   LIG    1        8.439  -0.826   2.383  0.00  0.00    +0.122 HD
ENDBRANCH  32  34
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH  24  30
ENDBRANCH  21  27
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 9