REMARK  Name = BDB029801
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.479  -1.044  -2.259  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1       -1.760  -0.648  -3.161  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1       -2.280  -0.892  -1.141  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1       -1.828  -1.033  -0.005  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -3.709  -0.540  -1.348  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1       -4.264  -0.361  -2.614  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1       -3.503  -0.495  -3.713  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1       -5.613  -0.036  -2.751  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1       -6.301   0.182  -4.315  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1       -6.418   0.114  -1.622  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1       -5.883  -0.058  -0.338  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1       -4.525  -0.386  -0.213  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1       -6.748   0.109   0.820  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1       -8.097   0.367   0.712  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1       -8.542   0.457   1.944  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1       -7.538   0.269   2.846  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1       -7.674   0.306   4.280  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1       -6.384   0.044   2.149  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1        0.033  -1.046  -1.992  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1        0.200  -1.117  -0.974  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1        0.832   0.334  -2.601  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1        0.076   0.787  -3.750  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1        1.095   1.204  -1.477  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1        2.373  -0.371  -3.171  0.00  0.00    +0.191 C 
BRANCH  24  28
ATOM     25  C   LIG    1        5.767  -0.395   0.498  0.00  0.00    +0.218 C 
ATOM     26  N   LIG    1        4.982  -0.753  -0.577  0.00  0.00    -0.301 N 
ATOM     27  C   LIG    1        3.759  -0.102  -1.024  0.00  0.00    +0.113 C 
ATOM     28  C   LIG    1        3.184  -1.054  -2.079  0.00  0.00    +0.030 C 
ATOM     29  C   LIG    1        4.443  -1.729  -2.638  0.00  0.00    +0.025 C 
ATOM     30  C   LIG    1        5.318  -1.895  -1.406  0.00  0.00    +0.108 C 
ATOM     31  O   LIG    1        6.774  -1.032   0.807  0.00  0.00    -0.276 OA
BRANCH  25  32
ATOM     32  C   LIG    1        5.316   0.824   1.274  0.00  0.00    +0.124 C 
BRANCH  32  33
ATOM     33  C   LIG    1        6.294   1.167   2.386  0.00  0.00    +0.168 C 
BRANCH  33  35
ATOM     34  C   LIG    1        6.687   2.711   4.123  0.00  0.00    +0.194 C 
ATOM     35  O   LIG    1        5.816   2.332   3.065  0.00  0.00    -0.382 OA
ENDBRANCH  33  35
ENDBRANCH  32  33
ENDBRANCH  25  32
ENDBRANCH  24  28
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 9