PSF CHEQ EXT XPLOR 1 !NTITLE 31 !NATOM 1 SYS 1 MOL C1 C3LTU -0.091000 12.0100 2 SYS 1 MOL C2 C3LTU -0.061600 12.0100 3 SYS 1 MOL H1 HCLTU 0.048600 1.0080 4 SYS 1 MOL C3 C3LTU -0.075600 12.0100 5 SYS 1 MOL C4 C3LTU -0.077800 12.0100 6 SYS 1 MOL C5 C3LTU -0.049600 12.0100 7 SYS 1 MOL H2 HCLTU 0.059800 1.0080 8 SYS 1 MOL C6 C3LTU 0.143400 12.0100 9 SYS 1 MOL H3 H1LTU 0.034800 1.0080 10 SYS 1 MOL C7 C3LTU -0.109600 12.0100 11 SYS 1 MOL O1 OHLTU -0.603100 16.0000 12 SYS 1 MOL C8 C3LTU -0.064000 12.0100 13 SYS 1 MOL C9 C3LTU -0.089400 12.0100 14 SYS 1 MOL C10 C3LTU -0.089400 12.0100 15 SYS 1 MOL H4 HCLTU 0.034500 1.0080 16 SYS 1 MOL H5 HCLTU 0.034500 1.0080 17 SYS 1 MOL H6 HCLTU 0.034500 1.0080 18 SYS 1 MOL H7 HCLTU 0.042100 1.0080 19 SYS 1 MOL H8 HCLTU 0.042100 1.0080 20 SYS 1 MOL H9 HCLTU 0.044000 1.0080 21 SYS 1 MOL H10 HCLTU 0.044000 1.0080 22 SYS 1 MOL H11 HCLTU 0.045900 1.0080 23 SYS 1 MOL H12 HCLTU 0.045900 1.0080 24 SYS 1 MOL H13 HOLTU 0.397400 1.0080 25 SYS 1 MOL H14 HCLTU 0.066400 1.0080 26 SYS 1 MOL H15 HCLTU 0.032200 1.0080 27 SYS 1 MOL H16 HCLTU 0.032200 1.0080 28 SYS 1 MOL H17 HCLTU 0.032200 1.0080 29 SYS 1 MOL H18 HCLTU 0.032200 1.0080 30 SYS 1 MOL H19 HCLTU 0.032200 1.0080 31 SYS 1 MOL H20 HCLTU 0.032200 1.0080 31 !NBOND: bonds 1 2 2 10 2 4 4 5 5 6 6 8 6 12 8 10 8 11 12 13 12 14 1 15 1 16 1 17 2 3 4 18 4 19 5 20 5 21 6 7 8 9 10 22 10 23 11 24 12 25 13 26 13 27 13 28 14 29 14 30 14 31 61 !NTHETA: angles 1 2 10 1 2 4 2 10 8 2 4 5 4 2 10 4 5 6 5 6 8 5 6 12 6 8 10 6 8 11 6 12 13 6 12 14 8 6 12 10 8 11 13 12 14 1 2 3 2 1 15 2 1 16 2 1 17 2 10 22 2 10 23 2 4 18 2 4 19 3 2 10 3 2 4 4 5 20 4 5 21 5 4 18 5 4 19 5 6 7 6 5 20 6 5 21 6 8 9 6 12 25 7 6 8 7 6 12 8 10 22 8 10 23 8 11 24 9 8 10 9 8 11 12 13 26 12 13 27 12 13 28 12 14 29 12 14 30 12 14 31 13 12 25 14 12 25 15 1 16 15 1 17 16 1 17 18 4 19 20 5 21 22 10 23 26 13 27 26 13 28 27 13 28 29 14 30 29 14 31 30 14 31 93 !NPHI: dihedrals 1 2 10 8 1 2 4 5 2 10 8 6 2 10 8 11 2 4 5 6 4 2 10 8 4 5 6 8 4 5 6 12 5 4 2 10 5 6 8 10 5 6 8 11 5 6 12 13 5 6 12 14 8 6 12 13 8 6 12 14 10 8 6 12 11 8 6 12 1 2 10 22 1 2 10 23 1 2 4 18 1 2 4 19 2 10 8 9 2 4 5 20 2 4 5 21 15 1 2 3 16 1 2 3 17 1 2 3 3 2 10 8 3 2 10 22 3 2 10 23 3 2 4 5 3 2 4 18 3 2 4 19 15 1 2 4 16 1 2 4 17 1 2 4 4 2 10 22 4 2 10 23 4 5 6 7 5 6 8 9 5 6 12 25 6 5 4 18 6 5 4 19 6 8 10 22 6 8 10 23 6 8 11 24 6 12 13 26 6 12 13 27 6 12 13 28 6 12 14 29 6 12 14 30 6 12 14 31 7 6 5 20 7 6 5 21 7 6 8 9 7 6 8 10 7 6 8 11 7 6 12 13 7 6 12 14 7 6 12 25 8 6 5 20 8 6 5 21 8 6 12 25 9 8 6 12 9 8 10 22 9 8 10 23 9 8 11 24 15 1 2 10 16 1 2 10 17 1 2 10 10 2 4 18 10 2 4 19 10 8 11 24 11 8 10 22 11 8 10 23 12 6 5 20 12 6 5 21 13 12 14 29 13 12 14 30 13 12 14 31 14 12 13 26 14 12 13 27 14 12 13 28 18 4 5 20 18 4 5 21 19 4 5 20 19 4 5 21 25 12 13 26 25 12 13 27 25 12 13 28 25 12 14 29 25 12 14 30 25 12 14 31 0 !NIMPHI: impropers 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 1 0 !NGRP NST2 0 1 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 0 0 !NUMLP NUMLPH 0 !NCRTERM: cross-terms