HEADER
HETATM    1 C1   ORG A   1       3.546   3.182   0.396
HETATM    2 C2   ORG A   1       4.256   3.243   1.621
HETATM    3 HC2  ORG A   1       4.200   2.423   2.317
HETATM    4 C3   ORG A   1       2.756   2.060   0.032
HETATM    5 C4   ORG A   1       2.083   2.112  -1.205
HETATM    6 HC4  ORG A   1       1.457   1.282  -1.525
HETATM    7 C5   ORG A   1       2.225   3.233  -2.037
HETATM    8 HC5  ORG A   1       1.707   3.255  -2.988
HETATM    9 N1   ORG A   1       2.989   4.293  -1.696
HETATM   10 C6   ORG A   1       3.637   4.276  -0.506
HETATM   11 C7   ORG A   1       5.055   4.356   1.960
HETATM   12 O1   ORG A   1       5.724   4.319   3.183
HETATM   13 C8   ORG A   1       5.136   5.434   1.051
HETATM   14 HC8  ORG A   1       5.739   6.305   1.277
HETATM   15 C9   ORG A   1       4.432   5.391  -0.166
HETATM   16 HC9  ORG A   1       4.504   6.226  -0.853
HETATM   17 C10  ORG A   1       2.593   0.826   0.910
HETATM   18 O2   ORG A   1       2.372   1.176   2.263
HETATM   19 HC10 ORG A   1       1.690   0.286   0.567
HETATM   20 C11  ORG A   1       3.760  -0.186   0.823
HETATM   21 N2   ORG A   1       5.110   0.350   1.056
HETATM   22 C12  ORG A   1       3.769  -1.017  -0.480
HETATM   23 H1C1 ORG A   1       3.373  -0.432  -1.321
HETATM   24 H2C1 ORG A   1       3.142  -1.916  -0.353
HETATM   25 HC11 ORG A   1       3.576  -0.902   1.640
HETATM   26 C13  ORG A   1       5.233  -1.417  -0.768
HETATM   27 HC13 ORG A   1       5.277  -2.197  -1.543
HETATM   28 C14  ORG A   1       6.021  -0.157  -1.200
HETATM   29 HC14 ORG A   1       7.094  -0.395  -1.158
HETATM   30 C15  ORG A   1       5.717   0.933  -0.148
HETATM   31 H1C1 ORG A   1       5.033   1.664  -0.586
HETATM   32 H2C1 ORG A   1       6.645   1.459   0.125
HETATM   33 C16  ORG A   1       5.963  -0.747   1.529
HETATM   34 H1C1 ORG A   1       5.650  -1.064   2.534
HETATM   35 H2C1 ORG A   1       7.001  -0.393   1.585
HETATM   36 C17  ORG A   1       5.870  -1.932   0.545
HETATM   37 H1C1 ORG A   1       5.242  -2.727   0.970
HETATM   38 H2C1 ORG A   1       6.875  -2.340   0.355
HETATM   39 C18  ORG A   1       1.082   1.695   2.502
HETATM   40 H3C1 ORG A   1       1.024   2.009   3.547
HETATM   41 H2C1 ORG A   1       0.329   0.922   2.314
HETATM   42 H1C1 ORG A   1       0.900   2.558   1.856
HETATM   43 C19  ORG A   1       6.511   5.445   3.499
HETATM   44 H3C1 ORG A   1       6.972   5.281   4.477
HETATM   45 H2C1 ORG A   1       5.881   6.340   3.546
HETATM   46 H1C1 ORG A   1       7.299   5.575   2.749
HETATM   47 C20  ORG A   1       5.713   0.345  -2.628
HETATM   48 H2C2 ORG A   1       4.649   0.571  -2.723
HETATM   49 H1C2 ORG A   1       6.279   1.265  -2.806
HETATM   50 C21  ORG A   1       6.096  -0.657  -3.723
HETATM   51 H3C2 ORG A   1       5.497  -1.564  -3.624
HETATM   52 H2C2 ORG A   1       7.155  -0.908  -3.639
HETATM   53 H1C2 ORG A   1       5.909  -0.212  -4.702
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  
