Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite-1.6/data/OpenBabel/mmffprop.par @ 17:25a03362403c draft
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author | marcel |
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date | Sat, 15 Dec 2012 13:10:41 -0500 |
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16:1a24aef40d01 | 17:25a03362403c |
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1 * | |
2 * Copyright (c) Merck and Co., Inc., 1993 | |
3 * All Rights Reserved | |
4 * | |
5 * MMFFPROP - MMFF atom-type properties | |
6 * | |
7 * atype aspec crd val pilp mltb arom lin sbmb | |
8 1 6 4 4 0 0 0 0 0 | |
9 2 6 3 4 0 2 0 0 1 | |
10 3 6 3 4 0 2 0 0 1 | |
11 4 6 2 4 0 3 0 1 1 | |
12 5 1 1 1 0 0 0 0 0 | |
13 6 8 2 2 1 0 0 0 0 | |
14 7 8 1 2 0 2 0 0 0 | |
15 8 7 3 3 1 0 0 0 0 | |
16 9 7 2 3 0 2 0 0 1 | |
17 10 7 3 3 1 1 0 0 0 | |
18 11 9 1 1 1 0 0 0 0 | |
19 12 17 1 1 1 0 0 0 0 | |
20 13 35 1 1 1 0 0 0 0 | |
21 14 53 1 1 1 0 0 0 0 | |
22 15 16 2 2 1 0 0 0 0 | |
23 16 16 1 2 0 2 0 0 0 | |
24 17 16 3 4 0 2 0 0 0 | |
25 18 16 4 4 0 0 0 0 0 | |
26 19 14 4 4 0 0 0 0 0 | |
27 20 6 4 4 0 0 0 0 0 | |
28 21 1 1 1 0 0 0 0 0 | |
29 22 6 4 4 0 0 0 0 0 | |
30 23 1 1 1 0 0 0 0 0 | |
31 24 1 1 1 0 0 0 0 0 | |
32 25 15 4 4 0 0 0 0 0 | |
33 26 15 3 3 1 0 0 0 0 | |
34 27 1 1 1 0 0 0 0 0 | |
35 28 1 1 1 0 0 0 0 0 | |
36 29 1 1 1 0 0 0 0 0 | |
37 30 6 3 4 0 2 0 0 1 | |
38 31 1 1 1 0 0 0 0 0 | |
39 32 8 1 12 1 1 0 0 0 | |
40 33 1 1 1 0 0 0 0 0 | |
41 34 7 4 4 0 0 0 0 0 | |
42 35 8 1 1 1 1 0 0 0 | |
43 36 1 1 1 0 0 0 0 0 | |
44 37 6 3 4 0 2 1 0 1 | |
45 38 7 2 3 0 2 1 0 0 | |
46 39 7 3 3 1 1 1 0 1 | |
47 40 7 3 3 1 0 0 0 0 | |
48 41 6 3 4 0 1 0 0 0 | |
49 42 7 1 3 0 3 0 0 0 | |
50 43 7 3 3 1 0 0 0 0 | |
51 44 16 2 2 1 1 1 0 0 | |
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54 47 7 1 2 0 2 0 0 0 | |
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59 52 1 1 1 0 0 0 0 0 | |
60 53 7 2 4 0 2 0 1 0 | |
61 54 7 3 4 0 2 0 0 1 | |
62 55 7 3 34 0 1 0 0 0 | |
63 56 7 3 34 0 1 0 0 0 | |
64 57 6 3 4 0 2 0 0 1 | |
65 58 7 3 4 0 1 1 0 1 | |
66 59 8 2 2 1 1 1 0 0 | |
67 60 6 1 3 0 3 0 0 0 | |
68 61 7 2 4 0 3 0 1 0 | |
69 62 7 2 2 1 0 0 0 0 | |
70 63 6 3 4 0 2 1 0 1 | |
71 64 6 3 4 0 2 1 0 1 | |
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85 78 6 3 4 0 2 1 0 1 | |
86 79 7 2 3 0 2 1 0 0 | |
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88 81 7 3 4 0 1 1 0 1 | |
89 82 7 3 4 0 1 1 0 0 | |
90 87 26 0 0 0 0 0 0 0 | |
91 88 26 0 0 0 0 0 0 0 | |
92 89 9 0 0 0 0 0 0 0 | |
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97 94 19 0 0 0 0 0 0 0 | |
98 95 30 0 0 0 0 0 0 0 | |
99 96 20 0 0 0 0 0 0 0 | |
100 97 29 0 0 0 0 0 0 0 | |
101 98 29 0 0 0 0 0 0 0 | |
102 99 12 0 0 0 0 0 0 0 | |
103 $ |