1    26  Octane
2     1  C      0.025198   -0.044785   -0.010507     1     2     9    10    11
3     2  C     -0.011392    0.022312    1.522143     1     1     3    12    13
4     3  C      1.380958    0.027596    2.176052     1     2     4    14    15
5     4  C      2.212455    1.280337    1.853243     1     3     5    16    17
6     5  C      3.560300    1.292374    2.593552     1     4     6    18    19
7     6  C      4.464620    2.481062    2.222617     1     5     7    20    21
8     7  C      3.891913    3.872056    2.545336     1     6     8    22    23
9     8  C      3.612329    4.095512    4.037464     1     7    24    25    26
10     9  H      0.490576    0.861853   -0.455726     5     1
11    10  H      0.600439   -0.927943   -0.367680     5     1
12    11  H     -1.000592   -0.125467   -0.435332     5     1
13    12  H     -0.576038    0.928985    1.840241     5     2
14    13  H     -0.585264   -0.854307    1.904440     5     2
15    14  H      1.939996   -0.882954    1.859648     5     3
16    15  H      1.256880   -0.047646    3.281647     5     3
17    16  H      2.399328    1.334439    0.756899     5     4
18    17  H      1.625518    2.185715    2.128150     5     4
19    18  H      4.105105    0.347367    2.361714     5     5
20    19  H      3.383639    1.283597    3.692831     5     5
21    20  H      5.441534    2.366339    2.747987     5     6
22    21  H      4.694983    2.430461    1.132773     5     6
23    22  H      2.959115    4.043965    1.962018     5     7
24    23  H      4.616994    4.645744    2.199254     5     7
25    24  H      3.280972    5.139932    4.233900     5     8
26    25  H      2.810166    3.424055    4.415080     5     8
27    26  H      4.520322    3.915640    4.655219     5     8
28