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