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6 Hexane (267 OPLS-UA in 38.8 Ang Box; JPC, 100, 14511 '96)
38.860761 38.860761 38.860761 90.000000 90.000000 90.000000
1 CH3 -0.533809 8.893843 -17.718901 83 2
2 CH2 -0.492066 8.734009 -16.201869 86 1 3
3 CH2 0.609320 7.723360 -15.894925 86 2 4
4 CH2 0.723163 7.301395 -14.432851 86 3 5
5 CH2 1.923300 6.401842 -14.151512 86 4 6
6 CH3 1.576645 4.928146 -14.343148 83 5
6 Hexane (test file for MDA)
39.860761 39.860761 39.860761 90.000000 90.000000 90.000000
1 CH3 0.039519 9.187867 -17.899888 83 2
2 CH2 -0.171280 8.486514 -16.561104 86 1 3
3 CH2 0.988507 7.632303 -16.057222 86 2 4
4 CH2 0.630146 7.086837 -14.677831 86 3 5
5 CH2 1.729866 6.240985 -14.042356 86 4 6
6 CH3 2.065117 4.899261 -14.687383 83 5
6 Hexane
40.860761 40.860761 40.860761 90.000000 90.000000 90.000000
1 CH3 -0.533809 8.893843 -17.718901 83 2
2 CH2 -0.492066 8.734009 -16.201869 86 1 3
3 CH2 0.609320 7.723360 -15.894925 86 2 4
4 CH2 0.723163 7.301395 -14.432851 86 3 5
5 CH2 1.923300 6.401842 -14.151512 86 4 6
6 CH3 1.576645 4.928146 -14.343148 83 5
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