RESP-A1A project. RESP input generated by R.E.D. &cntrl ioutopt=1, iqopt=2, nmol=20, ihfree=1, irstrnt=1, qwt=0.001 &end 1.0 beta-naphtalene-alanine 0 38 Column not used by RESP (Added by R.E.D. for information) 1 -1 1 6 -1 2 1 -1 3 1 -1 4 6 -1 5 8 -1 6 7 -1 7 1 -1 8 6 -1 9 1 -1 10 6 0 11 1 0 12 1 12 13 6 -1 14 6 -1 15 1 -1 16 6 -1 17 6 -1 18 6 -1 19 1 -1 20 6 -1 21 1 -1 22 6 -1 23 1 -1 24 6 -1 25 1 -1 26 6 -1 27 1 -1 28 6 -1 29 1 -1 30 6 -1 31 8 -1 32 7 -1 33 1 -1 34 6 -1 35 1 -1 36 1 -1 37 1 -1 38 1.0 beta-naphtalene-alanine 0 38 1 -1 1 6 -1 2 1 -1 3 1 -1 4 6 -1 5 8 -1 6 7 -1 7 1 -1 8 6 -1 9 1 -1 10 6 0 11 1 0 12 1 12 13 6 -1 14 6 -1 15 1 -1 16 6 -1 17 6 -1 18 6 -1 19 1 -1 20 6 -1 21 1 -1 22 6 -1 23 1 -1 24 6 -1 25 1 -1 26 6 -1 27 1 -1 28 6 -1 29 1 -1 30 6 -1 31 8 -1 32 7 -1 33 1 -1 34 6 -1 35 1 -1 36 1 -1 37 1 -1 38 1.0 beta-naphtalene-alanine 0 38 1 -1 1 6 -1 2 1 -1 3 1 -1 4 6 -1 5 8 -1 6 7 -1 7 1 -1 8 6 -1 9 1 -1 10 6 0 11 1 0 12 1 12 13 6 -1 14 6 -1 15 1 -1 16 6 -1 17 6 -1 18 6 -1 19 1 -1 20 6 -1 21 1 -1 22 6 -1 23 1 -1 24 6 -1 25 1 -1 26 6 -1 27 1 -1 28 6 -1 29 1 -1 30 6 -1 31 8 -1 32 7 -1 33 1 -1 34 6 -1 35 1 -1 36 1 -1 37 1 -1 38 1.0 beta-naphtalene-alanine 0 38 1 -1 1 6 -1 2 1 -1 3 1 -1 4 6 -1 5 8 -1 6 7 -1 7 1 -1 8 6 -1 9 1 -1 10 6 0 11 1 0 12 1 12 13 6 -1 14 6 -1 15 1 -1 16 6 -1 17 6 -1 18 6 -1 19 1 -1 20 6 -1 21 1 -1 22 6 -1 23 1 -1 24 6 -1 25 1 -1 26 6 -1 27 1 -1 28 6 -1 29 1 -1 30 6 -1 31 8 -1 32 7 -1 33 1 -1 34 6 -1 35 1 -1 36 1 -1 37 1 -1 38 1.0 Methylammonium 1 8 Column not used by RESP (Added by R.E.D. for information) 6 -1 1 1 -1 2 1 -1 3 1 -1 4 7 -1 5 1 -1 6 1 -1 7 1 -1 8 1.0 Methylammonium 1 8 6 -1 1 1 -1 2 1 -1 3 1 -1 4 7 -1 5 1 -1 6 1 -1 7 1 -1 8 1.0 beta-naphtalene-alanine 0 38 Column not used by RESP (Added by R.E.D. for information) 1 -1 1 6 -1 2 1 -1 3 1 -1 4 6 -1 5 8 -1 6 7 -1 7 1 -1 8 6 -1 9 1 -1 10 6 0 11 1 0 12 1 12 13 6 -1 14 6 -1 15 1 -1 16 6 -1 17 6 -1 18 6 -1 19 1 -1 20 6 -1 21 1 -1 22 6 -1 23 1 -1 24 6 -1 25 1 -1 26 6 -1 27 1 -1 28 6 -1 29 1 -1 30 6 -1 31 8 -1 32 7 -1 33 1 -1 34 6 -1 35 1 -1 36 1 -1 37 1 -1 38 1.0 beta-naphtalene-alanine 0 38 1 -1 1 6 -1 2 1 -1 3 1 -1 4 6 -1 5 8 -1 6 7 -1 7 1 -1 8 6 -1 9 1 -1 10 6 0 11 1 0 12 1 12 13 6 -1 14 6 -1 15 1 -1 16 6 -1 17 6 -1 18 6 -1 19 1 -1 20 6 -1 21 1 -1 22 6 -1 23 1 -1 24 6 -1 25 1 -1 26 6 -1 27 1 -1 28 6 -1 29 1 -1 30 6 -1 31 8 -1 32 7 -1 33 1 -1 34 6 -1 35 1 -1 36 1 -1 37 1 -1 38 1.0 beta-naphtalene-alanine 0 38 1 -1 1 6 -1 2 1 -1 3 1 -1 4 6 -1 5 8 -1 6 7 -1 7 1 -1 8 6 -1 9 1 -1 10 6 0 11 1 0 12 1 12 13 6 -1 14 6 -1 15 1 -1 16 6 -1 17 6 -1 18 6 -1 19 1 -1 20 6 -1 21 1 -1 22 6 -1 23 1 -1 24 6 -1 25 1 -1 26 6 -1 27 1 -1 28 6 -1 29 1 -1 30 6 -1 31 8 -1 32 7 -1 33 1 -1 34 6 -1 35 1 -1 36 1 -1 37 1 -1 38 1.0 beta-naphtalene-alanine 0 38 1 -1 1 6 -1 2 1 -1 3 1 -1 4 6 -1 5 8 -1 6 7 -1 7 1 -1 8 6 -1 9 1 -1 10 6 0 11 1 0 12 1 12 13 6 -1 14 6 -1 15 1 -1 16 6 -1 17 6 -1 18 6 -1 19 1 -1 20 6 -1 21 1 -1 22 6 -1 23 1 -1 24 6 -1 25 1 -1 26 6 -1 27 1 -1 28 6 -1 29 1 -1 30 6 -1 31 8 -1 32 7 -1 33 1 -1 34 6 -1 35 1 -1 36 1 -1 37 1 -1 38 1.0 Acetate -1 7 Column not used by RESP (Added by R.E.D. for information) 6 -1 1 1 -1 2 1 -1 3 1 -1 4 6 -1 5 8 -1 6 8 -1 7 1.0 Acetate -1 7 6 -1 1 1 -1 2 1 -1 3 1 -1 4 6 -1 5 8 -1 6 8 -1 7 1.0 beta-naphtalene-alanine 0 38 Column not used by RESP (Added by R.E.D. for information) 1 -1 1 6 -1 2 1 -1 3 1 -1 4 6 -1 5 8 -1 6 7 -1 7 1 -1 8 6 -1 9 1 -1 10 6 0 11 1 0 12 1 12 13 6 -1 14 6 -1 15 1 -1 16 6 -1 17 6 -1 18 6 -1 19 1 -1 20 6 -1 21 1 -1 22 6 -1 23 1 -1 24 6 -1 25 1 -1 26 6 -1 27 1 -1 28 6 -1 29 1 -1 30 6 -1 31 8 -1 32 7 -1 33 1 -1 34 6 -1 35 1 -1 36 1 -1 37 1 -1 38 1.0 beta-naphtalene-alanine 0 38 1 -1 1 6 -1 2 1 -1 3 1 -1 4 6 -1 5 8 -1 6 7 -1 7 1 -1 8 6 -1 9 1 -1 10 6 0 11 1 0 12 1 12 13 6 -1 14 6 -1 15 1 -1 16 6 -1 17 6 -1 18 6 -1 19 1 -1 20 6 -1 21 1 -1 22 6 -1 23 1 -1 24 6 -1 25 1 -1 26 6 -1 27 1 -1 28 6 -1 29 1 -1 30 6 -1 31 8 -1 32 7 -1 33 1 -1 34 6 -1 35 1 -1 36 1 -1 37 1 -1 38 1.0 beta-naphtalene-alanine 0 38 1 -1 1 6 -1 2 1 -1 3 1 -1 4 6 -1 5 8 -1 6 7 -1 7 1 -1 8 6 -1 9 1 -1 10 6 0 11 1 0 12 1 12 13 6 -1 14 6 -1 15 1 -1 16 6 -1 17 6 -1 18 6 -1 19 1 -1 20 6 -1 21 1 -1 22 6 -1 23 1 -1 24 6 -1 25 1 -1 26 6 -1 27 1 -1 28 6 -1 29 1 -1 30 6 -1 31 8 -1 32 7 -1 33 1 -1 34 6 -1 35 1 -1 36 1 -1 37 1 -1 38 1.0 beta-naphtalene-alanine 0 38 1 -1 1 6 -1 2 1 -1 3 1 -1 4 6 -1 5 8 -1 6 7 -1 7 1 -1 8 6 -1 9 1 -1 10 6 0 11 1 0 12 1 12 13 6 -1 14 6 -1 15 1 -1 16 6 -1 17 6 -1 18 6 -1 19 1 -1 20 6 -1 21 1 -1 22 6 -1 23 1 -1 24 6 -1 25 1 -1 26 6 -1 27 1 -1 28 6 -1 29 1 -1 30 6 -1 31 8 -1 32 7 -1 33 1 -1 34 6 -1 35 1 -1 36 1 -1 37 1 -1 38 1.0 beta-naphtalene-alanine 0 38 Column not used by RESP (Added by R.E.D. for information) 1 0 1 6 0 2 1 1 3 1 1 4 6 -1 5 8 -1 6 7 -1 7 1 -1 8 6 -1 9 1 -1 10 6 0 11 1 0 12 1 12 13 6 -1 14 6 -1 15 1 -1 16 6 -1 17 6 -1 18 6 -1 19 1 -1 20 6 -1 21 1 -1 22 6 -1 23 1 -1 24 6 -1 25 1 -1 26 6 -1 27 1 -1 28 6 -1 29 1 -1 30 6 -1 31 8 -1 32 7 -1 33 1 -1 34 6 0 35 1 0 36 1 36 37 1 36 38 1.0 beta-naphtalene-alanine 0 38 1 0 1 6 0 2 1 1 3 1 1 4 6 -1 5 8 -1 6 7 -1 7 1 -1 8 6 -1 9 1 -1 10 6 0 11 1 0 12 1 12 13 6 -1 14 6 -1 15 1 -1 16 6 -1 17 6 -1 18 6 -1 19 1 -1 20 6 -1 21 1 -1 22 6 -1 23 1 -1 24 6 -1 25 1 -1 26 6 -1 27 1 -1 28 6 -1 29 1 -1 30 6 -1 31 8 -1 32 7 -1 33 1 -1 34 6 0 35 1 0 36 1 36 37 1 36 38 1.0 beta-naphtalene-alanine 0 38 1 0 1 6 0 2 1 1 3 1 1 4 6 -1 5 8 -1 6 7 -1 7 1 -1 8 6 -1 9 1 -1 10 6 0 11 1 0 12 1 12 13 6 -1 14 6 -1 15 1 -1 16 6 -1 17 6 -1 18 6 -1 19 1 -1 20 6 -1 21 1 -1 22 6 -1 23 1 -1 24 6 -1 25 1 -1 26 6 -1 27 1 -1 28 6 -1 29 1 -1 30 6 -1 31 8 -1 32 7 -1 33 1 -1 34 6 0 35 1 0 36 1 36 37 1 36 38 1.0 beta-naphtalene-alanine 0 38 1 0 1 6 0 2 1 1 3 1 1 4 6 -1 5 8 -1 6 7 -1 7 1 -1 8 6 -1 9 1 -1 10 6 0 11 1 0 12 1 12 13 6 -1 14 6 -1 15 1 -1 16 6 -1 17 6 -1 18 6 -1 19 1 -1 20 6 -1 21 1 -1 22 6 -1 23 1 -1 24 6 -1 25 1 -1 26 6 -1 27 1 -1 28 6 -1 29 1 -1 30 6 -1 31 8 -1 32 7 -1 33 1 -1 34 6 0 35 1 0 36 1 36 37 1 36 38 Inter-'molecular' charge equivalencing (i. e. for different orientations or conformations) 4 1 11 2 11 3 11 4 11 4 1 12 2 12 3 12 4 12 4 7 11 8 11 9 11 10 11 4 7 12 8 12 9 12 10 12 4 13 11 14 11 15 11 16 11 4 13 12 14 12 15 12 16 12 4 17 1 18 1 19 1 20 1 4 17 2 18 2 19 2 20 2 4 17 11 18 11 19 11 20 11 4 17 12 18 12 19 12 20 12 4 17 35 18 35 19 35 20 35 4 17 36 18 36 19 36 20 36