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comparison CADDSuite-1.5/data/OpenBabel/mmffprop.par @ 15:ac342506cd4e draft

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CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:08:49 -0400
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14:55c32b55c2c2 15:ac342506cd4e
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
52 45 7 3 4 0 2 0 0 0
53 46 7 2 3 0 2 0 0 0
54 47 7 1 2 0 2 0 0 0
55 48 7 2 2 0 0 0 0 0
56 49 8 3 3 0 0 0 0 0
57 50 1 1 1 0 0 0 0 0
58 51 8 2 3 0 2 0 0 0
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
72 65 7 2 3 0 2 1 0 0
73 66 7 2 3 0 2 1 0 0
74 67 7 3 4 0 2 0 0 1
75 68 7 4 4 0 0 0 0 0
76 69 7 3 4 0 1 1 0 0
77 70 8 2 2 1 0 0 0 0
78 71 1 1 1 0 0 0 0 0
79 72 16 1 1 1 1 0 0 0
80 73 16 3 3 0 0 0 0 0
81 74 16 2 4 0 2 0 0 0
82 75 15 2 3 0 2 0 0 1
83 76 7 2 2 1 0 0 0 0
84 77 17 4 4 0 0 0 0 0
85 78 6 3 4 0 2 1 0 1
86 79 7 2 3 0 2 1 0 0
87 80 6 3 4 0 2 0 0 1
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
93 90 17 0 0 0 0 0 0 0
94 91 35 0 0 0 0 0 0 0
95 92 3 0 0 0 0 0 0 0
96 93 11 0 0 0 0 0 0 0
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 $