PSF CHEQ EXT XPLOR 1 !NTITLE 27 !NATOM 1 SYS 1 MOL C1 C3LTU -0.110500 12.0100 2 SYS 1 MOL C2 C3LTU -0.048100 12.0100 3 SYS 1 MOL H1 HCLTU 0.096700 1.0080 4 SYS 1 MOL C3 C3LTU -0.072100 12.0100 5 SYS 1 MOL H2 HCLTU 0.076500 1.0080 6 SYS 1 MOL C4 C3LTU -0.072100 12.0100 7 SYS 1 MOL H3 HCLTU 0.076500 1.0080 8 SYS 1 MOL C5 C3LTU -0.048100 12.0100 9 SYS 1 MOL H4 HCLTU 0.096700 1.0080 10 SYS 1 MOL C6 CXLTU 0.042600 12.0100 11 SYS 1 MOL H5 H1LTU 0.114200 1.0080 12 SYS 1 MOL C7 CXLTU 0.042600 12.0100 13 SYS 1 MOL H6 H1LTU 0.114200 1.0080 14 SYS 1 MOL O1 OSLTU -0.377700 16.0000 15 SYS 1 MOL C8 C3LTU 0.092400 12.0100 16 SYS 1 MOL C9 C2LTU -0.041700 12.0100 17 SYS 1 MOL C10 C2LTU -0.041700 12.0100 18 SYS 1 MOL C11 C3LTU 0.092400 12.0100 19 SYS 1 MOL C12 C3LTU 0.143500 12.0100 20 SYS 1 MOL Cl1 CLLTU -0.093200 35.4500 21 SYS 1 MOL Cl2 CLLTU -0.093200 35.4500 22 SYS 1 MOL Cl3 CLLTU -0.073400 35.4500 23 SYS 1 MOL Cl4 CLLTU -0.003800 35.4500 24 SYS 1 MOL Cl5 CLLTU -0.003800 35.4500 25 SYS 1 MOL Cl6 CLLTU -0.073400 35.4500 26 SYS 1 MOL H7 HCLTU 0.082300 1.0080 27 SYS 1 MOL H8 HCLTU 0.082300 1.0080 31 !NBOND: bonds 1 8 1 2 2 12 2 4 4 18 4 6 6 8 6 15 8 10 10 14 10 12 12 14 15 19 15 16 15 25 16 17 16 24 17 18 17 23 18 19 18 22 19 20 19 21 1 26 1 27 2 3 4 5 6 7 8 9 10 11 12 13 67 !NTHETA: angles 1 8 6 1 8 10 1 2 12 1 2 4 2 1 8 2 12 10 2 12 14 2 4 18 2 4 6 4 2 12 4 18 17 4 18 19 4 18 22 4 6 8 4 6 15 6 4 18 6 8 10 6 15 19 6 15 16 6 15 25 8 6 15 8 10 14 8 10 12 10 14 12 10 12 14 12 10 14 15 19 18 15 19 20 15 19 21 15 16 17 15 16 24 16 15 19 16 15 25 16 17 18 16 17 23 17 16 24 17 18 19 17 18 22 18 17 23 18 19 20 18 19 21 19 15 25 19 18 22 20 19 21 1 8 9 1 2 3 2 1 26 2 1 27 2 12 13 2 4 5 3 2 12 3 2 4 4 6 7 5 4 18 5 4 6 6 8 9 7 6 8 7 6 15 8 1 26 8 1 27 8 10 11 9 8 10 10 12 13 11 10 14 11 10 12 13 12 14 26 1 27 127 !NPHI: dihedrals 1 8 6 4 1 8 6 15 1 8 10 14 1 8 10 12 1 2 12 10 1 2 12 14 1 2 4 18 1 2 4 6 2 1 8 6 2 1 8 10 2 12 10 8 2 12 10 14 2 12 14 10 2 4 18 17 2 4 18 19 2 4 18 22 2 4 6 8 2 4 6 15 8 1 2 4 4 2 12 10 4 2 12 14 4 18 17 16 4 18 17 23 4 18 19 15 4 18 19 20 4 18 19 21 4 6 8 10 4 6 15 19 4 6 15 16 4 6 15 25 6 4 2 12 6 4 18 17 6 4 18 19 6 4 18 22 6 8 10 14 6 8 10 12 6 15 19 18 6 15 19 20 6 15 19 21 6 15 16 17 6 15 16 24 8 1 2 12 8 6 4 18 8 6 15 19 8 6 15 16 8 6 15 25 8 10 14 12 8 10 12 14 10 8 6 15 12 2 4 18 15 6 4 18 15 19 18 17 15 19 18 22 15 16 17 18 15 16 17 23 16 15 19 18 16 15 19 20 16 15 19 21 16 17 18 19 16 17 18 22 17 16 15 19 17 16 15 25 17 18 19 20 17 18 19 21 18 17 16 24 18 19 15 25 19 15 16 24 19 18 17 23 20 19 15 25 20 19 18 22 21 19 15 25 21 19 18 22 22 18 17 23 23 17 16 24 24 16 15 25 1 8 6 7 1 8 10 11 1 2 12 13 1 2 4 5 2 1 8 9 2 12 10 11 2 4 6 7 8 1 2 3 26 1 2 3 27 1 2 3 3 2 12 10 3 2 12 13 3 2 12 14 3 2 4 5 3 2 4 18 3 2 4 6 26 1 2 4 27 1 2 4 4 2 12 13 4 6 8 9 5 4 2 12 5 4 18 17 5 4 18 19 5 4 18 22 5 4 6 7 5 4 6 8 5 4 6 15 26 1 8 6 27 1 8 6 6 8 10 11 7 6 4 18 7 6 8 9 7 6 8 10 7 6 15 19 7 6 15 16 7 6 15 25 8 10 12 13 26 1 8 9 27 1 8 9 9 8 6 15 9 8 10 11 9 8 10 14 9 8 10 12 26 1 8 10 27 1 8 10 10 14 12 13 11 10 14 12 11 10 12 13 11 10 12 14 26 1 2 12 27 1 2 12 13 12 10 14 2 !NIMPHI: impropers 17 15 16 24 16 18 17 23 0 !NDON: donors 0 !NACC: acceptors 0 !NNB 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 !NGRP NST2 0 2 0 1 !MOLNT 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 !NUMLP NUMLPH 0 !NCRTERM: cross-terms