PSF CHEQ EXT XPLOR 1 !NTITLE 40 !NATOM 1 SYS 1 MOL C1 C3LTU -0.089200 12.0100 2 SYS 1 MOL C2 C3LTU -0.109200 12.0100 3 SYS 1 MOL C3 C3LTU 0.242400 12.0100 4 SYS 1 MOL N1 NHLTU -0.786600 14.0100 5 SYS 1 MOL C4 C3LTU 0.265100 12.0100 6 SYS 1 MOL C5 CXLTU -0.156900 12.0100 7 SYS 1 MOL C6 CXLTU -0.125400 12.0100 8 SYS 1 MOL C7 CXLTU -0.125400 12.0100 9 SYS 1 MOL C8 CALTU 0.299600 12.0100 10 SYS 1 MOL C9 CALTU -0.175000 12.0100 11 SYS 1 MOL C10 CALTU -0.015200 12.0100 12 SYS 1 MOL C11 CALTU -0.174200 12.0100 13 SYS 1 MOL C12 CALTU -0.015200 12.0100 14 SYS 1 MOL C13 CALTU -0.175000 12.0100 15 SYS 1 MOL N2 NOLTU 0.318900 14.0100 16 SYS 1 MOL O1 OLTU -0.178500 16.0000 17 SYS 1 MOL O2 OLTU -0.178500 16.0000 18 SYS 1 MOL C14 C3LTU 0.694200 12.0100 19 SYS 1 MOL F1 FLTU -0.224600 19.0000 20 SYS 1 MOL F2 FLTU -0.224600 19.0000 21 SYS 1 MOL F3 FLTU -0.224600 19.0000 22 SYS 1 MOL N3 NOLTU 0.318900 14.0100 23 SYS 1 MOL O3 OLTU -0.178500 16.0000 24 SYS 1 MOL O4 OLTU -0.178500 16.0000 25 SYS 1 MOL H1 HCLTU 0.037600 1.0080 26 SYS 1 MOL H2 HCLTU 0.037600 1.0080 27 SYS 1 MOL H3 HCLTU 0.037600 1.0080 28 SYS 1 MOL H4 HCLTU 0.051000 1.0080 29 SYS 1 MOL H5 HCLTU 0.051000 1.0080 30 SYS 1 MOL H6 H1LTU 0.055800 1.0080 31 SYS 1 MOL H7 H1LTU 0.055800 1.0080 32 SYS 1 MOL H8 H1LTU 0.055400 1.0080 33 SYS 1 MOL H9 H1LTU 0.055400 1.0080 34 SYS 1 MOL H10 HCLTU 0.095500 1.0080 35 SYS 1 MOL H11 HCLTU 0.074100 1.0080 36 SYS 1 MOL H12 HCLTU 0.074100 1.0080 37 SYS 1 MOL H13 HCLTU 0.074100 1.0080 38 SYS 1 MOL H14 HCLTU 0.074100 1.0080 39 SYS 1 MOL H15 HALTU 0.183600 1.0080 40 SYS 1 MOL H16 HALTU 0.183600 1.0080 41 !NBOND: bonds 1 2 2 3 3 4 4 5 4 9 5 6 6 8 6 7 7 8 9 14 9 10 10 11 10 22 11 12 12 13 12 18 13 14 14 15 15 16 15 17 18 19 18 20 18 21 22 23 22 24 1 25 1 26 1 27 2 28 2 29 3 30 3 31 5 32 5 33 6 34 7 35 7 36 8 37 8 38 11 39 13 40 75 !NTHETA: angles 1 2 3 2 3 4 3 4 5 3 4 9 4 5 6 4 9 14 4 9 10 5 4 9 5 6 8 5 6 7 6 8 7 6 7 8 7 6 8 9 14 13 9 14 15 9 10 11 9 10 22 10 9 14 10 11 12 10 22 23 10 22 24 11 10 22 11 12 13 11 12 18 12 13 14 12 18 19 12 18 20 12 18 21 13 12 18 13 14 15 14 15 16 14 15 17 16 15 17 19 18 20 19 18 21 20 18 21 23 22 24 1 2 28 1 2 29 2 1 25 2 1 26 2 1 27 2 3 30 2 3 31 3 2 28 3 2 29 4 3 30 4 3 31 4 5 32 4 5 33 5 6 34 6 5 32 6 5 33 6 8 37 6 8 38 6 7 35 6 7 36 7 6 34 7 8 37 7 8 38 8 6 34 8 7 35 8 7 36 10 11 39 12 11 39 12 13 40 14 13 40 25 1 26 25 1 27 26 1 27 28 2 29 30 3 31 32 5 33 35 7 36 37 8 38 105 !NPHI: dihedrals 1 2 3 4 2 3 4 5 2 3 4 9 3 4 5 6 3 4 9 14 3 4 9 10 4 5 6 8 4 5 6 7 4 9 14 13 4 9 14 15 4 9 10 11 4 9 10 22 5 4 9 14 5 4 9 10 5 6 8 7 5 6 7 8 6 5 4 9 9 14 13 12 9 14 15 16 9 14 15 17 9 10 11 12 9 10 22 23 9 10 22 24 10 9 14 13 10 9 14 15 10 11 12 13 10 11 12 18 11 10 9 14 11 10 22 23 11 10 22 24 11 12 13 14 11 12 18 19 11 12 18 20 11 12 18 21 12 11 10 22 12 13 14 15 13 12 18 19 13 12 18 20 13 12 18 21 13 14 15 16 13 14 15 17 14 9 10 22 14 13 12 18 1 2 3 30 1 2 3 31 25 1 2 3 26 1 2 3 27 1 2 3 3 4 5 32 3 4 5 33 4 3 2 28 4 3 2 29 4 5 6 34 5 4 3 30 5 4 3 31 5 6 8 37 5 6 8 38 5 6 7 35 5 6 7 36 6 8 7 35 6 8 7 36 6 7 8 37 6 7 8 38 7 6 5 32 7 6 5 33 7 6 8 37 7 6 8 38 7 8 6 34 8 6 5 32 8 6 5 33 8 6 7 35 8 6 7 36 8 7 6 34 9 4 3 30 9 4 3 31 9 4 5 32 9 4 5 33 9 14 13 40 9 10 11 39 11 12 13 40 13 12 11 39 15 14 13 40 18 12 11 39 18 12 13 40 22 10 11 39 25 1 2 28 25 1 2 29 26 1 2 28 26 1 2 29 27 1 2 28 27 1 2 29 28 2 3 30 28 2 3 31 29 2 3 30 29 2 3 31 32 5 6 34 33 5 6 34 34 6 8 37 34 6 8 38 34 6 7 35 34 6 7 36 35 7 8 37 35 7 8 38 36 7 8 37 36 7 8 38 7 !NIMPHI: impropers 3 5 4 9 10 14 9 4 9 11 10 22 11 13 12 18 9 13 14 15 10 12 11 39 12 14 13 40 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 !NUMLP NUMLPH 0 !NCRTERM: cross-terms