REMARK  Name = BDB002210
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -2.799  -1.954   2.098  0.00  0.00    +0.075 S 
ATOM      2  O   LIG    1       -2.908  -0.978   3.162  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -2.979  -3.365   2.380  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   4
ATOM      4  C   LIG    1       -1.172  -1.775   1.387  0.00  0.00    +0.110 A 
ATOM      5  C   LIG    1       -0.509  -0.546   1.480  0.00  0.00    +0.043 A 
ATOM      6  C   LIG    1        0.777  -0.407   0.943  0.00  0.00    +0.061 A 
ATOM      7  C   LIG    1        1.396  -1.514   0.343  0.00  0.00    +0.015 A 
ATOM      8  C   LIG    1        0.738  -2.746   0.279  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1       -0.546  -2.881   0.805  0.00  0.00    +0.029 A 
BRANCH   6  10
ATOM     10  C   LIG    1        1.433   0.926   1.030  0.00  0.00    +0.340 C 
ATOM     11  O   LIG    1        0.899   1.905   1.524  0.00  0.00    -0.245 OA
BRANCH  10  12
ATOM     12  O   LIG    1        2.672   0.894   0.480  0.00  0.00    -0.452 OA
BRANCH  12  13
ATOM     13  C   LIG    1        3.360   2.149   0.564  0.00  0.00    +0.328 C 
BRANCH  13  14
ATOM     14  C   LIG    1        4.712   2.095  -0.146  0.00  0.00    +0.251 C 
ATOM     15  N   LIG    1        4.844   1.050  -1.036  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        4.125   0.337  -1.019  0.00  0.00    +0.149 HD
ATOM     17  O   LIG    1        5.585   2.937   0.042  0.00  0.00    -0.272 OA
BRANCH  15  18
ATOM     18  C   LIG    1        6.074   0.799  -1.758  0.00  0.00    +0.104 C 
BRANCH  18  19
ATOM     19  C   LIG    1        7.077   0.026  -0.908  0.00  0.00    +0.015 C 
ATOM     20  C   LIG    1        8.346  -0.279  -1.687  0.00  0.00    +0.005 C 
ENDBRANCH  18  19
ENDBRANCH  15  18
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   6  10
ENDBRANCH   1   4
BRANCH   1  21
ATOM     21  N   LIG    1       -3.847  -1.522   0.809  0.00  0.00    -0.199 N 
BRANCH  21  22
ATOM     22  C   LIG    1       -3.841  -0.124   0.449  0.00  0.00    +0.052 A 
ATOM     23  C   LIG    1       -4.566   0.766   1.247  0.00  0.00    +0.037 A 
ATOM     24  C   LIG    1       -4.550   2.145   0.987  0.00  0.00    +0.057 A 
ATOM     25  C   LIG    1       -3.768   2.623  -0.075  0.00  0.00    +0.012 A 
ATOM     26  C   LIG    1       -3.030   1.741  -0.865  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -3.064   0.371  -0.602  0.00  0.00    +0.025 A 
BRANCH  24  28
ATOM     28  C   LIG    1       -5.326   3.096   1.862  0.00  0.00    +0.417 C 
ATOM     29  F   LIG    1       -4.599   3.544   2.921  0.00  0.00    -0.166 F 
ATOM     30  F   LIG    1       -6.455   2.543   2.385  0.00  0.00    -0.166 F 
ATOM     31  F   LIG    1       -5.739   4.211   1.194  0.00  0.00    -0.166 F 
ENDBRANCH  24  28
ENDBRANCH  21  22
BRANCH  21  32
ATOM     32  C   LIG    1       -3.967  -2.529  -0.270  0.00  0.00    +0.158 C 
BRANCH  32  34
ATOM     33  C   LIG    1       -5.380  -2.082  -2.310  0.00  0.00    +0.005 C 
ATOM     34  C   LIG    1       -5.266  -2.327  -0.998  0.00  0.00    -0.014 C 
ENDBRANCH  32  34
ENDBRANCH  21  32
ENDBRANCH   1  21
TORSDOF 12