1    26  Octane
2     1  C       1
3     2  C       1     1   1.52300
4     3  C       1     2   1.52300     1  109.5000
5     4  C       1     3   1.52300     2  109.5000     1   80.0000     0
6     5  C       1     4   1.52300     3  109.5000     2  170.0000     0
7     6  C       1     5   1.52300     4  109.5000     3  -80.0000     0
8     7  C       1     6   1.52300     5  109.5000     4  120.0000     0
9     8  C       1     7   1.52300     6  109.5000     5  100.0000     0
10     9  H       5     1   1.11300     2  110.0000     3  -30.0000     0
11    10  H       5     1   1.11300     2  110.0000     9  109.0000    -1
12    11  H       5     1   1.11300     2  110.0000     9  109.0000     1
13    12  H       5     2   1.11300     1  109.4100     3  109.4100    -1
14    13  H       5     2   1.11300     1  109.4100     3  109.4100     1
15    14  H       5     3   1.11300     2  109.4100     4  109.4100     1
16    15  H       5     3   1.11300     2  109.4100     4  109.4100    -1
17    16  H       5     4   1.11300     3  109.4100     5  109.4100    -1
18    17  H       5     4   1.11300     3  109.4100     5  109.4100     1
19    18  H       5     5   1.11300     4  109.4100     6  109.4100     1
20    19  H       5     5   1.11300     4  109.4100     6  109.4100    -1
21    20  H       5     6   1.11300     5  109.4100     7  109.4100    -1
22    21  H       5     6   1.11300     5  109.4100     7  109.4100     1
23    22  H       5     7   1.11300     6  109.4100     8  109.4100     1
24    23  H       5     7   1.11300     6  109.4100     8  109.4100    -1
25    24  H       5     8   1.11300     7  110.0000     6  180.0000     0
26    25  H       5     8   1.11300     7  110.0000    24  109.0000    -1
27    26  H       5     8   1.11300     7  110.0000    24  109.0000     1
28