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74e10df | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 | # critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
5.2
228000.0
-0.39
# Number Of Atoms
1
# Number Of Groups
1
# Alkane-group
flexible
# number of atoms
1
# atomic positions
0 He
# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
# Number of config moves
0
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