PSF CHEQ EXT XPLOR 1 !NTITLE 33 !NATOM 1 SYS 1 MOL C1 C3LTU -0.091900 12.0100 2 SYS 1 MOL C2 C3LTU -0.079600 12.0100 3 SYS 1 MOL C3 C3LTU -0.078700 12.0100 4 SYS 1 MOL C4 C3LTU -0.077700 12.0100 5 SYS 1 MOL C5 C3LTU -0.078100 12.0100 6 SYS 1 MOL C6 C3LTU -0.078000 12.0100 7 SYS 1 MOL C7 C3LTU -0.077900 12.0100 8 SYS 1 MOL C8 C3LTU -0.077700 12.0100 9 SYS 1 MOL C9 C3LTU -0.084200 12.0100 10 SYS 1 MOL C10 C3LTU 0.132000 12.0100 11 SYS 1 MOL O1 OHLTU -0.601100 16.0000 12 SYS 1 MOL H1 HCLTU 0.033000 1.0080 13 SYS 1 MOL H2 HCLTU 0.033000 1.0080 14 SYS 1 MOL H3 HCLTU 0.033000 1.0080 15 SYS 1 MOL H4 HCLTU 0.037800 1.0080 16 SYS 1 MOL H5 HCLTU 0.037800 1.0080 17 SYS 1 MOL H6 HCLTU 0.038600 1.0080 18 SYS 1 MOL H7 HCLTU 0.038600 1.0080 19 SYS 1 MOL H8 HCLTU 0.038400 1.0080 20 SYS 1 MOL H9 HCLTU 0.038400 1.0080 21 SYS 1 MOL H10 HCLTU 0.039500 1.0080 22 SYS 1 MOL H11 HCLTU 0.039500 1.0080 23 SYS 1 MOL H12 HCLTU 0.039000 1.0080 24 SYS 1 MOL H13 HCLTU 0.039000 1.0080 25 SYS 1 MOL H14 HCLTU 0.041100 1.0080 26 SYS 1 MOL H15 HCLTU 0.041100 1.0080 27 SYS 1 MOL H16 HCLTU 0.038800 1.0080 28 SYS 1 MOL H17 HCLTU 0.038800 1.0080 29 SYS 1 MOL H18 HCLTU 0.055200 1.0080 30 SYS 1 MOL H19 HCLTU 0.055200 1.0080 31 SYS 1 MOL H20 H1LTU 0.019400 1.0080 32 SYS 1 MOL H21 H1LTU 0.019400 1.0080 33 SYS 1 MOL H22 HOLTU 0.398500 1.0080 32 !NBOND: bonds 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 1 12 1 13 1 14 2 15 2 16 3 17 3 18 4 19 4 20 5 21 5 22 6 23 6 24 7 25 7 26 8 27 8 28 9 29 9 30 10 31 10 32 11 33 61 !NTHETA: angles 1 2 3 2 3 4 3 4 5 4 5 6 5 6 7 6 7 8 7 8 9 8 9 10 9 10 11 1 2 15 1 2 16 2 1 12 2 1 13 2 1 14 2 3 17 2 3 18 3 2 15 3 2 16 3 4 19 3 4 20 4 3 17 4 3 18 4 5 21 4 5 22 5 4 19 5 4 20 5 6 23 5 6 24 6 5 21 6 5 22 6 7 25 6 7 26 7 6 23 7 6 24 7 8 27 7 8 28 8 7 25 8 7 26 8 9 29 8 9 30 9 8 27 9 8 28 9 10 31 9 10 32 10 9 29 10 9 30 10 11 33 11 10 31 11 10 32 12 1 13 12 1 14 13 1 14 15 2 16 17 3 18 19 4 20 21 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 10 32 84 !NPHI: dihedrals 1 2 3 4 2 3 4 5 3 4 5 6 4 5 6 7 5 6 7 8 6 7 8 9 7 8 9 10 8 9 10 11 1 2 3 17 1 2 3 18 2 3 4 19 2 3 4 20 12 1 2 3 13 1 2 3 14 1 2 3 3 4 5 21 3 4 5 22 4 3 2 15 4 3 2 16 4 5 6 23 4 5 6 24 5 4 3 17 5 4 3 18 5 6 7 25 5 6 7 26 6 5 4 19 6 5 4 20 6 7 8 27 6 7 8 28 7 6 5 21 7 6 5 22 7 8 9 29 7 8 9 30 8 7 6 23 8 7 6 24 8 9 10 31 8 9 10 32 9 8 7 25 9 8 7 26 9 10 11 33 10 9 8 27 10 9 8 28 11 10 9 29 11 10 9 30 12 1 2 15 12 1 2 16 13 1 2 15 13 1 2 16 14 1 2 15 14 1 2 16 15 2 3 17 15 2 3 18 16 2 3 17 16 2 3 18 17 3 4 19 17 3 4 20 18 3 4 19 18 3 4 20 19 4 5 21 19 4 5 22 20 4 5 21 20 4 5 22 21 5 6 23 21 5 6 24 22 5 6 23 22 5 6 24 23 6 7 25 23 6 7 26 24 6 7 25 24 6 7 26 25 7 8 27 25 7 8 28 26 7 8 27 26 7 8 28 27 8 9 29 27 8 9 30 28 8 9 29 28 8 9 30 29 9 10 31 29 9 10 32 30 9 10 31 30 9 10 32 31 10 11 33 32 10 11 33 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 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 0 0 !NUMLP NUMLPH 0 !NCRTERM: cross-terms