REMARK  Name = BDB048855
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.758   0.485  -0.295  0.00  0.00    -0.007 C 
ATOM      2  C   LIG    1       -0.701   1.327   0.333  0.00  0.00    +0.040 C 
ATOM      3  C   LIG    1        0.393   1.357  -0.737  0.00  0.00    +0.028 C 
ATOM      4  C   LIG    1        0.137   0.166  -1.681  0.00  0.00    +0.081 C 
ATOM      5  C   LIG    1       -1.299  -0.153  -1.381  0.00  0.00    -0.001 C 
ENDROOT
BRANCH   1  15
ATOM      6  O   LIG    1       -4.814   1.372   3.123  0.00  0.00    -0.267 OA
ATOM      7  C   LIG    1       -4.617   0.847   2.034  0.00  0.00    +0.260 A 
ATOM      8  C   LIG    1       -5.673   0.119   1.312  0.00  0.00    +0.066 A 
ATOM      9  C   LIG    1       -5.340  -0.449   0.079  0.00  0.00    +0.097 A 
ATOM     10  C   LIG    1       -6.347  -1.143  -0.610  0.00  0.00    +0.067 A 
ATOM     11  C   LIG    1       -7.638  -1.260  -0.076  0.00  0.00    +0.022 A 
ATOM     12  C   LIG    1       -7.943  -0.684   1.157  0.00  0.00    +0.002 A 
ATOM     13 CL   LIG    1       -6.039  -1.882  -2.143  0.00  0.00    -0.081 Cl
ATOM     14  N   LIG    1       -4.042  -0.332  -0.459  0.00  0.00    -0.228 NA
ATOM     15  C   LIG    1       -3.140   0.317   0.203  0.00  0.00    +0.137 A 
ATOM     16  C   LIG    1       -6.959   0.009   1.857  0.00  0.00    +0.015 A 
ATOM     17  N   LIG    1       -3.397   0.901   1.413  0.00  0.00    -0.307 N 
ATOM     18  H   LIG    1       -2.683   1.395   1.926  0.00  0.00    +0.170 HD
ENDBRANCH   1  15
BRANCH   4  19
ATOM     19  N   LIG    1        0.957  -1.043  -1.590  0.00  0.00    -0.292 NA
ATOM     20  C   LIG    1        2.170  -0.998  -2.416  0.00  0.00    +0.090 C 
ATOM     21  C   LIG    1        3.308  -0.155  -1.820  0.00  0.00    +0.051 C 
ATOM     22  C   LIG    1        3.509  -0.434  -0.348  0.00  0.00    -0.042 C 
ATOM     23  C   LIG    1        2.554  -1.077   0.350  0.00  0.00    -0.008 C 
ATOM     24  C   LIG    1        1.257  -1.550  -0.249  0.00  0.00    +0.112 C 
BRANCH  22  25
ATOM     25  C   LIG    1        4.761   0.025   0.288  0.00  0.00    -0.022 A 
ATOM     26  C   LIG    1        5.471  -0.807   1.167  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1        6.663  -0.377   1.756  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1        7.163   0.891   1.473  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1        6.475   1.727   0.598  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1        5.283   1.296   0.007  0.00  0.00    +0.008 A 
ENDBRANCH  22  25
ENDBRANCH   4  19
TORSDOF 3