HEADER
HETATM    1 C1   ORG A   1       0.499   0.169   0.059
HETATM    2 C2   ORG A   1       0.906   0.518  -1.238
HETATM    3 HC2  ORG A   1       1.903   0.866  -1.428
HETATM    4 C3   ORG A   1       1.355   0.263   1.173
HETATM    5 C4   ORG A   1       0.843  -0.129   2.415
HETATM    6 HC4  ORG A   1       1.454  -0.077   3.298
HETATM    7 C5   ORG A   1      -0.473  -0.586   2.522
HETATM    8 HC5  ORG A   1      -0.819  -0.874   3.506
HETATM    9 N1   ORG A   1      -1.287  -0.667   1.461
HETATM   10 C6   ORG A   1      -0.820  -0.301   0.255
HETATM   11 C7   ORG A   1       0.055   0.432  -2.339
HETATM   12 O1   ORG A   1       0.570   0.812  -3.573
HETATM   13 C8   ORG A   1      -1.248  -0.025  -2.144
HETATM   14 HC8  ORG A   1      -1.942  -0.109  -2.967
HETATM   15 C9   ORG A   1      -1.666  -0.384  -0.863
HETATM   16 HC9  ORG A   1      -2.673  -0.739  -0.723
HETATM   17 C10  ORG A   1       2.771   0.775   1.073
HETATM   18 O2   ORG A   1       3.528   0.381   2.191
HETATM   19 HC10 ORG A   1       3.239   0.335   0.185
HETATM   20 C11  ORG A   1       2.792   2.301   0.907
HETATM   21 N2   ORG A   1       4.046   2.866   0.413
HETATM   22 C12  ORG A   1       2.339   3.021   2.183
HETATM   23 H1C1 ORG A   1       2.461   2.370   3.042
HETATM   24 H2C1 ORG A   1       1.276   3.282   2.112
HETATM   25 HC11 ORG A   1       2.018   2.522   0.158
HETATM   26 C13  ORG A   1       3.197   4.271   2.360
HETATM   27 HC13 ORG A   1       2.813   4.884   3.184
HETATM   28 C14  ORG A   1       4.650   3.859   2.614
HETATM   29 HC14 ORG A   1       5.268   4.762   2.539
HETATM   30 C15  ORG A   1       5.047   2.912   1.470
HETATM   31 H1C1 ORG A   1       5.192   1.916   1.887
HETATM   32 H2C1 ORG A   1       6.036   3.217   1.090
HETATM   33 C16  ORG A   1       3.794   4.230  -0.046
HETATM   34 H1C1 ORG A   1       3.143   4.253  -0.932
HETATM   35 H2C1 ORG A   1       4.729   4.721  -0.354
HETATM   36 C17  ORG A   1       3.148   5.074   1.059
HETATM   37 H1C1 ORG A   1       2.106   5.304   0.802
HETATM   38 H2C1 ORG A   1       3.681   6.028   1.171
HETATM   39 C18  ORG A   1       4.090  -0.895   1.991
HETATM   40 H3C1 ORG A   1       4.534  -1.223   2.934
HETATM   41 H2C1 ORG A   1       4.876  -0.851   1.226
HETATM   42 H1C1 ORG A   1       3.321  -1.616   1.693
HETATM   43 C19  ORG A   1      -0.173   0.765  -4.771
HETATM   44 H3C1 ORG A   1       0.468   1.115  -5.582
HETATM   45 H2C1 ORG A   1      -1.048   1.420  -4.698
HETATM   46 H1C1 ORG A   1      -0.486  -0.264  -4.979
HETATM   47 C20  ORG A   1       4.934   3.235   3.981
HETATM   48 H2C2 ORG A   1       4.361   2.313   4.089
HETATM   49 H1C2 ORG A   1       5.997   2.960   4.023
HETATM   50 C21  ORG A   1       4.635   4.139   5.172
HETATM   51 H3C2 ORG A   1       3.563   4.359   5.239
HETATM   52 H2C2 ORG A   1       5.183   5.084   5.084
HETATM   53 H1C2 ORG A   1       4.941   3.647   6.104
CONECT    1    4   10    2
CONECT    2    1   11    3
CONECT    3    2
CONECT    4    1    5   17
CONECT    5    7    4    6
CONECT    6    5
CONECT    7    5    9    8
CONECT    8    7
CONECT    9    7   10
CONECT   10    9    1   15
CONECT   11    2   13   12
CONECT   12   11   43
CONECT   13   11   15   14
CONECT   14   13
CONECT   15   13   10   16
CONECT   16   15
CONECT   17   19   18    4   20
CONECT   18   17   39
CONECT   19   17
CONECT   20   25   22   21   17
CONECT   21   20   30   33
CONECT   22   20   26   23   24
CONECT   23   22
CONECT   24   22
CONECT   25   20
CONECT   26   22   28   36   27
CONECT   27   26
CONECT   28   26   30   29   47
CONECT   29   28
CONECT   30   28   21   31   32
CONECT   31   30
CONECT   32   30
CONECT   33   21   36   34   35
CONECT   34   33
CONECT   35   33
CONECT   36   33   26   37   38
CONECT   37   36
CONECT   38   36
CONECT   39   42   41   40   18
CONECT   40   39
CONECT   41   39
CONECT   42   39
CONECT   43   46   45   44   12
CONECT   44   43
CONECT   45   43
CONECT   46   43
CONECT   47   49   48   50   28
CONECT   48   47
CONECT   49   47
CONECT   50   53   52   51   47
CONECT   51   50
CONECT   52   50
CONECT   53   50
END  
