1    26  Octane
2     1  C       1
3     2  C       1     1   1.53455
4     3  C       1     2   1.53827     1  113.7743
5     4  C       1     3   1.53784     2  113.7639     1   65.3458     0
6     5  C       1     4   1.53782     3  112.2855     2  176.3977     0
7     6  C       1     5   1.53895     4  113.8938     3  175.9792     0
8     7  C       1     6   1.53851     5  115.4069     4   61.6644     0
9     8  C       1     7   1.53445     6  113.7949     5   60.8909     0
10     9  H       5     1   1.11211     2  111.9732     3  -64.7338     0
11    10  H       5     1   1.11285     2  111.5664     9  107.5884    -1
12    11  H       5     1   1.11321     2  111.2444     9  106.9724     1
13    12  H       5     2   1.11448     1  109.4340     3  109.5397    -1
14    13  H       5     2   1.11532     1  108.6778     3  108.8274     1
15    14  H       5     3   1.11433     2  109.3042     4  109.5594     1
16    15  H       5     3   1.11508     2  108.6950     4  108.8600    -1
17    16  H       5     4   1.11347     3  109.6946     5  109.0577    -1
18    17  H       5     4   1.11345     3  108.9983     5  109.6816     1
19    18  H       5     5   1.11517     4  108.7521     6  108.5031     1
20    19  H       5     5   1.11342     4  109.6432     6  109.7121    -1
21    20  H       5     6   1.11514     5  108.7697     7  108.6809    -1
22    21  H       5     6   1.11507     5  108.7793     7  108.8412     1
23    22  H       5     7   1.11352     6  109.9702     8  109.5291     1
24    23  H       5     7   1.11540     6  108.6670     8  108.6116    -1
25    24  H       5     8   1.11319     7  111.2513     6  175.2474     0
26    25  H       5     8   1.11217     7  111.9418    24  106.9676    -1
27    26  H       5     8   1.11285     7  111.5676    24  107.2511     1
28