REMARK  Name = BDB022116
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.178  -0.673   1.216  0.00  0.00    +0.078 A 
ATOM      2  C   LIG    1       -1.265   0.180   1.426  0.00  0.00    +0.063 A 
ATOM      3  N   LIG    1       -2.275  -0.265   0.554  0.00  0.00    -0.201 N 
ATOM      4  N   LIG    1       -1.818  -1.300  -0.224  0.00  0.00    -0.171 NA
ATOM      5  C   LIG    1       -0.597  -1.562   0.219  0.00  0.00    +0.148 A 
ENDROOT
BRANCH   1  10
ATOM      6  N   LIG    1        4.815  -0.512  -0.250  0.00  0.00    -0.297 NA
ATOM      7  C   LIG    1        4.692  -1.253   1.023  0.00  0.00    +0.103 C 
ATOM      8  C   LIG    1        3.522  -0.751   1.885  0.00  0.00    +0.123 C 
ATOM      9  N   LIG    1        2.257  -0.732   1.152  0.00  0.00    -0.295 N 
ATOM     10  C   LIG    1        1.093  -0.678   1.925  0.00  0.00    +0.250 C 
ATOM     11  O   LIG    1        1.121  -0.670   3.154  0.00  0.00    -0.270 OA
ATOM     12  C   LIG    1        2.347  -0.080  -0.162  0.00  0.00    +0.123 C 
ATOM     13  C   LIG    1        3.541  -0.589  -0.992  0.00  0.00    +0.103 C 
BRANCH   6  14
ATOM     14  C   LIG    1        5.955  -1.024  -1.035  0.00  0.00    +0.112 C 
BRANCH  14  15
ATOM     15  C   LIG    1        6.234  -0.298  -2.370  0.00  0.00    +0.174 C 
BRANCH  15  17
ATOM     16  C   LIG    1        7.321   1.630  -1.485  0.00  0.00    +0.194 C 
ATOM     17  O   LIG    1        6.260   1.128  -2.284  0.00  0.00    -0.382 OA
ENDBRANCH  15  17
ENDBRANCH  14  15
ENDBRANCH   6  14
ENDBRANCH   1  10
BRANCH   3  18
ATOM     18  C   LIG    1       -3.644   0.178   0.373  0.00  0.00    +0.252 A 
ATOM     19  N   LIG    1       -4.370  -0.420  -0.599  0.00  0.00    -0.210 NA
ATOM     20  C   LIG    1       -5.647  -0.029  -0.771  0.00  0.00    +0.083 A 
ATOM     21  C   LIG    1       -6.231   0.945   0.008  0.00  0.00    +0.049 A 
ATOM     22  C   LIG    1       -5.426   1.500   0.970  0.00  0.00    +0.117 A 
ATOM     23  N   LIG    1       -4.146   1.139   1.170  0.00  0.00    -0.219 NA
BRANCH  20  24
ATOM     24  C   LIG    1       -6.397  -0.717  -1.834  0.00  0.00    +0.038 A 
ATOM     25  S   LIG    1       -5.583  -1.317  -3.226  0.00  0.00    -0.095 S 
ATOM     26  C   LIG    1       -7.030  -1.904  -3.917  0.00  0.00    +0.046 A 
ATOM     27  C   LIG    1       -8.121  -1.654  -3.118  0.00  0.00    +0.008 A 
ATOM     28  C   LIG    1       -7.758  -0.970  -1.921  0.00  0.00    +0.017 A 
ENDBRANCH  20  24
ENDBRANCH   3  18
BRANCH   2  29
ATOM     29  C   LIG    1       -1.306   1.346   2.389  0.00  0.00    +0.033 C 
ATOM     30  C   LIG    1       -1.517   2.701   1.718  0.00  0.00    +0.014 C 
ATOM     31  C   LIG    1       -2.189   1.103   3.610  0.00  0.00    +0.014 C 
ENDBRANCH   2  29
TORSDOF 7