Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.5/data/OpenBabel/mmffprop.par @ 15:ac342506cd4e draft
CADDSuite version 1.5
| author | Marcel Schumann <schumann.marcel@gmail.com> |
|---|---|
| date | Tue, 24 Jul 2012 11:08:49 -0400 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.5/data/OpenBabel/mmffprop.par Tue Jul 24 11:08:49 2012 -0400 @@ -0,0 +1,103 @@ +* +* Copyright (c) Merck and Co., Inc., 1993 +* All Rights Reserved +* +* MMFFPROP - MMFF atom-type properties +* +* atype aspec crd val pilp mltb arom lin sbmb + 1 6 4 4 0 0 0 0 0 + 2 6 3 4 0 2 0 0 1 + 3 6 3 4 0 2 0 0 1 + 4 6 2 4 0 3 0 1 1 + 5 1 1 1 0 0 0 0 0 + 6 8 2 2 1 0 0 0 0 + 7 8 1 2 0 2 0 0 0 + 8 7 3 3 1 0 0 0 0 + 9 7 2 3 0 2 0 0 1 + 10 7 3 3 1 1 0 0 0 + 11 9 1 1 1 0 0 0 0 + 12 17 1 1 1 0 0 0 0 + 13 35 1 1 1 0 0 0 0 + 14 53 1 1 1 0 0 0 0 + 15 16 2 2 1 0 0 0 0 + 16 16 1 2 0 2 0 0 0 + 17 16 3 4 0 2 0 0 0 + 18 16 4 4 0 0 0 0 0 + 19 14 4 4 0 0 0 0 0 + 20 6 4 4 0 0 0 0 0 + 21 1 1 1 0 0 0 0 0 + 22 6 4 4 0 0 0 0 0 + 23 1 1 1 0 0 0 0 0 + 24 1 1 1 0 0 0 0 0 + 25 15 4 4 0 0 0 0 0 + 26 15 3 3 1 0 0 0 0 + 27 1 1 1 0 0 0 0 0 + 28 1 1 1 0 0 0 0 0 + 29 1 1 1 0 0 0 0 0 + 30 6 3 4 0 2 0 0 1 + 31 1 1 1 0 0 0 0 0 + 32 8 1 12 1 1 0 0 0 + 33 1 1 1 0 0 0 0 0 + 34 7 4 4 0 0 0 0 0 + 35 8 1 1 1 1 0 0 0 + 36 1 1 1 0 0 0 0 0 + 37 6 3 4 0 2 1 0 1 + 38 7 2 3 0 2 1 0 0 + 39 7 3 3 1 1 1 0 1 + 40 7 3 3 1 0 0 0 0 + 41 6 3 4 0 1 0 0 0 + 42 7 1 3 0 3 0 0 0 + 43 7 3 3 1 0 0 0 0 + 44 16 2 2 1 1 1 0 0 + 45 7 3 4 0 2 0 0 0 + 46 7 2 3 0 2 0 0 0 + 47 7 1 2 0 2 0 0 0 + 48 7 2 2 0 0 0 0 0 + 49 8 3 3 0 0 0 0 0 + 50 1 1 1 0 0 0 0 0 + 51 8 2 3 0 2 0 0 0 + 52 1 1 1 0 0 0 0 0 + 53 7 2 4 0 2 0 1 0 + 54 7 3 4 0 2 0 0 1 + 55 7 3 34 0 1 0 0 0 + 56 7 3 34 0 1 0 0 0 + 57 6 3 4 0 2 0 0 1 + 58 7 3 4 0 1 1 0 1 + 59 8 2 2 1 1 1 0 0 + 60 6 1 3 0 3 0 0 0 + 61 7 2 4 0 3 0 1 0 + 62 7 2 2 1 0 0 0 0 + 63 6 3 4 0 2 1 0 1 + 64 6 3 4 0 2 1 0 1 + 65 7 2 3 0 2 1 0 0 + 66 7 2 3 0 2 1 0 0 + 67 7 3 4 0 2 0 0 1 + 68 7 4 4 0 0 0 0 0 + 69 7 3 4 0 1 1 0 0 + 70 8 2 2 1 0 0 0 0 + 71 1 1 1 0 0 0 0 0 + 72 16 1 1 1 1 0 0 0 + 73 16 3 3 0 0 0 0 0 + 74 16 2 4 0 2 0 0 0 + 75 15 2 3 0 2 0 0 1 + 76 7 2 2 1 0 0 0 0 + 77 17 4 4 0 0 0 0 0 + 78 6 3 4 0 2 1 0 1 + 79 7 2 3 0 2 1 0 0 + 80 6 3 4 0 2 0 0 1 + 81 7 3 4 0 1 1 0 1 + 82 7 3 4 0 1 1 0 0 + 87 26 0 0 0 0 0 0 0 + 88 26 0 0 0 0 0 0 0 + 89 9 0 0 0 0 0 0 0 + 90 17 0 0 0 0 0 0 0 + 91 35 0 0 0 0 0 0 0 + 92 3 0 0 0 0 0 0 0 + 93 11 0 0 0 0 0 0 0 + 94 19 0 0 0 0 0 0 0 + 95 30 0 0 0 0 0 0 0 + 96 20 0 0 0 0 0 0 0 + 97 29 0 0 0 0 0 0 0 + 98 29 0 0 0 0 0 0 0 + 99 12 0 0 0 0 0 0 0 +$