REMARK  Name = BDB040431
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.967  -0.096   0.888  0.00  0.00    +0.223 C 
ATOM      2  N   LIG    1       -1.172  -0.880   1.704  0.00  0.00    -0.310 N 
ATOM      3  H   LIG    1       -1.106  -1.872   1.528  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1       -1.921   1.132   0.950  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1       -3.667  -1.974   0.629  0.00  0.00    +0.025 C 
ATOM      6  C   LIG    1       -2.877  -0.873  -0.114  0.00  0.00    +0.066 C 
ATOM      7  C   LIG    1       -1.935  -1.558  -1.130  0.00  0.00    +0.025 C 
BRANCH   6   8
ATOM      8  C   LIG    1       -3.913   0.064  -0.780  0.00  0.00    -0.032 A 
ATOM      9  C   LIG    1       -4.731   0.885   0.025  0.00  0.00    +0.017 A 
ATOM     10  C   LIG    1       -5.683   1.747  -0.537  0.00  0.00    +0.037 A 
ATOM     11  C   LIG    1       -5.870   1.765  -1.919  0.00  0.00    +0.013 A 
ATOM     12  C   LIG    1       -5.083   0.955  -2.733  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -4.112   0.119  -2.171  0.00  0.00    +0.005 A 
BRANCH  10  14
ATOM     14  C   LIG    1       -6.512   2.647   0.305  0.00  0.00    +0.242 C 
ATOM     15  O   LIG    1       -7.611   3.043  -0.060  0.00  0.00    -0.270 OA
ATOM     16  N   LIG    1       -5.971   3.057   1.493  0.00  0.00    -0.325 N 
ATOM     17  H   LIG    1       -6.476   3.792   1.971  0.00  0.00    +0.145 HD
ATOM     18  H   LIG    1       -4.972   3.009   1.649  0.00  0.00    +0.145 HD
ENDBRANCH  10  14
ENDBRANCH   6   8
ENDBRANCH   1   6
BRANCH   2  19
ATOM     19  C   LIG    1       -0.169  -0.302   2.571  0.00  0.00    +0.139 C 
BRANCH  19  20
ATOM     20  C   LIG    1        1.189  -0.377   1.923  0.00  0.00    -0.028 A 
ATOM     21  C   LIG    1        1.545   0.524   0.915  0.00  0.00    +0.025 A 
ATOM     22  C   LIG    1        2.788   0.437   0.273  0.00  0.00    +0.047 A 
ATOM     23 CL   LIG    1        3.093   1.636  -0.939  0.00  0.00    -0.083 Cl
ATOM     24  C   LIG    1        3.723  -0.565   0.615  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1        3.354  -1.453   1.648  0.00  0.00    +0.047 A 
ATOM     26 CL   LIG    1        4.407  -2.703   2.225  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1        2.107  -1.365   2.283  0.00  0.00    +0.025 A 
BRANCH  24  28
ATOM     28  C   LIG    1        5.076  -0.696  -0.082  0.00  0.00    +0.108 C 
ATOM     29  C   LIG    1        4.970  -0.792  -1.602  0.00  0.00    +0.227 C 
ATOM     30  O   LIG    1        4.069  -1.401  -2.175  0.00  0.00    -0.275 OA
ATOM     31  N   LIG    1        5.996  -0.229  -2.323  0.00  0.00    -0.256 N 
ATOM     32  H   LIG    1        5.922  -0.313  -3.328  0.00  0.00    +0.157 HD
ATOM     33  C   LIG    1        7.206   0.213  -1.852  0.00  0.00    +0.219 C 
ATOM     34  O   LIG    1        8.116   0.506  -2.622  0.00  0.00    -0.275 OA
ATOM     35  C   LIG    1        7.383   0.226  -0.354  0.00  0.00    +0.097 C 
ATOM     36  C   LIG    1        6.051   0.402   0.358  0.00  0.00    +0.027 C 
ENDBRANCH  24  28
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 6