REMARK  Name = BDB045938
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.148   0.311   0.177  0.00  0.00    +0.220 C 
ATOM      2  N   LIG    1       -1.131  -0.629   0.037  0.00  0.00    -0.292 N 
ATOM      3  C   LIG    1        0.237  -0.217   0.456  0.00  0.00    +0.124 C 
ATOM      4  C   LIG    1        1.091  -1.404   0.891  0.00  0.00    -0.022 A 
ATOM      5  C   LIG    1        0.969  -2.634   0.226  0.00  0.00    -0.041 A 
ATOM      6  C   LIG    1        1.818  -3.697   0.550  0.00  0.00    +0.004 A 
ATOM      7  C   LIG    1        2.762  -3.550   1.565  0.00  0.00    +0.000 A 
ATOM      8  C   LIG    1        2.859  -2.346   2.261  0.00  0.00    +0.000 A 
ATOM      9  C   LIG    1       -0.098  -2.761  -0.821  0.00  0.00    +0.054 C 
ATOM     10  C   LIG    1        2.027  -1.278   1.928  0.00  0.00    +0.006 A 
ATOM     11  C   LIG    1       -1.355  -2.033  -0.338  0.00  0.00    +0.113 C 
ATOM     12  O   LIG    1       -1.904   1.462   0.543  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1  14
ATOM     13  C   LIG    1       -4.641   0.769   0.509  0.00  0.00    +0.109 C 
ATOM     14  C   LIG    1       -3.581  -0.101  -0.202  0.00  0.00    +0.089 C 
ATOM     15  C   LIG    1       -3.755  -0.085  -1.735  0.00  0.00    +0.013 C 
ATOM     16  C   LIG    1       -4.612   1.067  -2.261  0.00  0.00    +0.001 C 
ATOM     17  C   LIG    1       -4.344   2.351  -1.495  0.00  0.00    +0.001 C 
ATOM     18  C   LIG    1       -4.710   2.214  -0.018  0.00  0.00    +0.015 C 
BRANCH  13  20
ATOM     19  O   LIG    1       -3.909  -0.199   2.629  0.00  0.00    -0.251 OA
ATOM     20  C   LIG    1       -4.467   0.696   2.014  0.00  0.00    +0.309 C 
BRANCH  20  21
ATOM     21  O   LIG    1       -5.093   1.683   2.680  0.00  0.00    -0.480 OA
ATOM     22  H   LIG    1       -4.884   1.502   3.620  0.00  0.00    +0.295 HD
ENDBRANCH  20  21
ENDBRANCH  13  20
ENDBRANCH   1  14
BRANCH   3  23
ATOM     23  C   LIG    1        0.893   0.611  -0.690  0.00  0.00    +0.144 C 
BRANCH  23  24
ATOM     24  N   LIG    1        2.321   0.837  -0.553  0.00  0.00    -0.232 N 
ATOM     25  C   LIG    1        3.267   0.184  -1.297  0.00  0.00    +0.254 C 
ATOM     26  O   LIG    1        3.121  -0.614  -2.203  0.00  0.00    -0.270 OA
ATOM     27  C   LIG    1        4.566   0.637  -0.803  0.00  0.00    +0.049 A 
ATOM     28  C   LIG    1        4.333   1.536   0.222  0.00  0.00    +0.049 A 
ATOM     29  C   LIG    1        5.364   2.146   0.909  0.00  0.00    +0.014 A 
ATOM     30  C   LIG    1        6.668   1.821   0.523  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1        6.906   0.904  -0.523  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1        5.844   0.298  -1.201  0.00  0.00    +0.014 A 
ATOM     33  C   LIG    1        2.885   1.651   0.389  0.00  0.00    +0.254 C 
ATOM     34  O   LIG    1        2.347   2.327   1.243  0.00  0.00    -0.270 OA
ENDBRANCH  23  24
ENDBRANCH   3  23
TORSDOF 5