REMARK  Name = BDB029914
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.232  -0.241   0.216  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1       -0.064  -0.648  -0.708  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1       -1.520  -0.056   0.687  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1       -1.746   0.091   1.887  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -2.629  -0.052  -0.304  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1       -2.420  -0.267  -1.665  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1       -1.182  -0.492  -2.135  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1       -3.495  -0.253  -2.553  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1       -3.236  -0.513  -4.237  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1       -4.794  -0.027  -2.093  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1       -5.029   0.189  -0.730  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1       -3.937   0.175   0.155  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1       -6.366   0.430  -0.207  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1       -6.601   0.800   1.098  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1       -7.904   0.921   1.205  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1       -8.524   0.643   0.024  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1       -9.945   0.674  -0.208  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1       -7.559   0.328  -0.893  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1        0.818  -0.588   1.279  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1        0.396  -0.507   2.220  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1        1.485  -2.147   1.093  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1        0.806  -2.998   2.044  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1        1.486  -2.447  -0.324  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1        3.160  -1.888   1.659  0.00  0.00    +0.191 C 
BRANCH  24  27
ATOM     25  N   LIG    1        6.090   0.036   0.441  0.00  0.00    -0.312 N 
ATOM     26  C   LIG    1        5.502  -1.113   1.130  0.00  0.00    +0.112 C 
ATOM     27  C   LIG    1        4.048  -1.160   0.661  0.00  0.00    +0.030 C 
ATOM     28  C   LIG    1        3.739   0.325   0.474  0.00  0.00    +0.025 C 
ATOM     29  C   LIG    1        5.031   0.864  -0.128  0.00  0.00    +0.107 C 
BRANCH  25  30
ATOM     30  C   LIG    1        7.407   0.403   0.569  0.00  0.00    +0.133 C 
ATOM     31  S   LIG    1        8.493  -0.288   1.647  0.00  0.00    -0.019 S 
BRANCH  30  33
ATOM     32  C   LIG    1        7.524   1.719  -1.569  0.00  0.00    +0.127 C 
ATOM     33  N   LIG    1        7.905   1.403  -0.210  0.00  0.00    -0.329 N 
ATOM     34  H   LIG    1        8.881   1.578   0.005  0.00  0.00    +0.147 HD
ENDBRANCH  30  33
ENDBRANCH  25  30
ENDBRANCH  24  27
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 8