HEADER
HETATM    1  C1  ORG A   1       1.471   0.472  -3.098
HETATM    2  C2  ORG A   1       1.631   0.520  -1.700
HETATM    3  C3  ORG A   1       1.509   1.747  -1.008
HETATM    4  C4  ORG A   1       1.227   2.924  -1.738
HETATM    5  C5  ORG A   1       1.067   2.876  -3.136
HETATM    6  C6  ORG A   1       1.189   1.650  -3.817
HETATM    7  H1  ORG A   1       1.565  -0.472  -3.622
HETATM    8  H2  ORG A   1       1.849  -0.393  -1.155
HETATM    9  H3  ORG A   1       1.131   3.870  -1.220
HETATM   10  H4  ORG A   1       0.849   3.782  -3.688
HETATM   11  H5  ORG A   1       1.065   1.612  -4.893
HETATM   12  C7  ORG A   1       1.691   1.805   0.499
HETATM   13  H6  ORG A   1       2.517   2.498   0.723
HETATM   14  H7  ORG A   1       1.973   0.805   0.872
HETATM   15  C8  ORG A   1       0.441   2.264   1.225
HETATM   16  O1  ORG A   1      -0.612   2.497   0.604
HETATM   17  N1  ORG A   1       0.438   2.440   2.631
HETATM   18  H8  ORG A   1      -0.410   2.747   3.063
HETATM   19  C9  ORG A   1       1.600   2.239   3.450
HETATM   20  C10 ORG A   1       2.696   3.425   3.405
HETATM   21  H9  ORG A   1       2.037   1.237   3.343
HETATM   22  H10 ORG A   1       3.730   3.069   3.290
HETATM   23  C11 ORG A   1       1.400   2.631   4.924
HETATM   24  O2  ORG A   1       0.651   2.232   5.830
HETATM   25  N2  ORG A   1       2.368   3.650   4.809
HETATM   26  S1  ORG A   1       2.357   4.965   2.623
HETATM   27  C12 ORG A   1       2.754   5.887   4.112
HETATM   28  C13 ORG A   1       2.370   4.982   5.342
HETATM   29  H11 ORG A   1       1.339   5.215   5.655
HETATM   30  C14 ORG A   1       1.970   7.224   4.183
HETATM   31  H12 ORG A   1       0.893   7.030   4.130
HETATM   32  H13 ORG A   1       2.197   7.738   5.122
HETATM   33  H14 ORG A   1       2.254   7.865   3.343
HETATM   34  C15 ORG A   1       4.277   6.210   4.135
HETATM   35  H15 ORG A   1       4.858   5.283   4.163
HETATM   36  H16 ORG A   1       4.549   6.772   3.235
HETATM   37  H17 ORG A   1       4.520   6.810   5.014
HETATM   38  C16 ORG A   1       3.283   5.135   6.537
HETATM   39  O3  ORG A   1       3.998   4.197   6.938
HETATM   40  O4  ORG A   1       3.330   6.348   7.208
HETATM   41  H18 ORG A   1       3.948   6.186   7.928
CONECT    1    2    6    7
CONECT    2    1    3    8
CONECT    3    2    4   12
CONECT    4    3    5    9
CONECT    5    4    6   10
CONECT    6    1    5   11
CONECT    7    1
CONECT    8    2
CONECT    9    4
CONECT   10    5
CONECT   11    6
CONECT   12    3   13   14   15
CONECT   13   12
CONECT   14   12
CONECT   15   12   16   17
CONECT   16   15
CONECT   17   15   18   19
CONECT   18   17
CONECT   19   17   20   21   23
CONECT   20   19   22   25   26
CONECT   21   19
CONECT   22   20
CONECT   23   19   24   25
CONECT   24   23
CONECT   25   20   23   28
CONECT   26   20   27
CONECT   27   26   28   30   34
CONECT   28   27   29   38   25
CONECT   29   28
CONECT   30   27   31   32   33
CONECT   31   30
CONECT   32   30
CONECT   33   30
CONECT   34   27   35   36   37
CONECT   35   34
CONECT   36   34
CONECT   37   34
CONECT   38   28   39   40
CONECT   39   38
CONECT   40   38   41
CONECT   41   40
END  
