chemruby 0.9.3
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- data/README +120 -0
- data/Rakefile +195 -0
- data/ext/extconf.rb +4 -0
- data/ext/subcomp.c +416 -0
- data/lib/chem.rb +130 -0
- data/lib/chem/appl.rb +1 -0
- data/lib/chem/appl/chem3dole.rb +36 -0
- data/lib/chem/appl/tinker/nucleic.rb +40 -0
- data/lib/chem/appl/tinker/tinker_reader.rb +43 -0
- data/lib/chem/data.rb +4 -0
- data/lib/chem/data/atomic_weight.rb +124 -0
- data/lib/chem/data/character.rb +2 -0
- data/lib/chem/data/electronegativity.rb +14 -0
- data/lib/chem/data/periodic_table.rb +6 -0
- data/lib/chem/data/prime_numbers.rb +1 -0
- data/lib/chem/data/vdw_radii.rb +1 -0
- data/lib/chem/db.rb +64 -0
- data/lib/chem/db/cansmi.rb +234 -0
- data/lib/chem/db/cdx.rb +1525 -0
- data/lib/chem/db/eps.rb +164 -0
- data/lib/chem/db/g98.rb +909 -0
- data/lib/chem/db/gspan.rb +130 -0
- data/lib/chem/db/iupac.rb +5 -0
- data/lib/chem/db/iupac/a_1.rb +46 -0
- data/lib/chem/db/iupac/iuparser.rb +226 -0
- data/lib/chem/db/iupac/iuparser.ry +97 -0
- data/lib/chem/db/iupac/postfix.rb +2 -0
- data/lib/chem/db/kcf.rb +390 -0
- data/lib/chem/db/kcf_glycan.rb +19 -0
- data/lib/chem/db/kegg.rb +516 -0
- data/lib/chem/db/linucs/linparser.rb +144 -0
- data/lib/chem/db/linucs/linucs.ry +53 -0
- data/lib/chem/db/mdl.rb +379 -0
- data/lib/chem/db/molconnz.rb +12 -0
- data/lib/chem/db/mopac.rb +88 -0
- data/lib/chem/db/msi.rb +107 -0
- data/lib/chem/db/pdb_dic.rb +115 -0
- data/lib/chem/db/pdf.rb +131 -0
- data/lib/chem/db/pubchem.rb +113 -0
- data/lib/chem/db/rmagick.rb +70 -0
- data/lib/chem/db/sdf.rb +37 -0
- data/lib/chem/db/smbl.rb +88 -0
- data/lib/chem/db/smiles.rb +2 -0
- data/lib/chem/db/smiles/smiles.ry +203 -0
- data/lib/chem/db/smiles/smiparser.rb +375 -0
- data/lib/chem/db/swf.rb +74 -0
- data/lib/chem/db/sybyl.rb +150 -0
- data/lib/chem/db/tinker.rb +77 -0
- data/lib/chem/db/types/type_cansmi.rb +9 -0
- data/lib/chem/db/types/type_cdx.rb +24 -0
- data/lib/chem/db/types/type_gspan.rb +31 -0
- data/lib/chem/db/types/type_kcf.rb +28 -0
- data/lib/chem/db/types/type_kcf_glycan.rb +26 -0
- data/lib/chem/db/types/type_kegg.rb +92 -0
- data/lib/chem/db/types/type_mdl.rb +31 -0
- data/lib/chem/db/types/type_pdf.rb +33 -0
- data/lib/chem/db/types/type_png.rb +31 -0
- data/lib/chem/db/types/type_rxn.rb +25 -0
- data/lib/chem/db/types/type_sdf.rb +25 -0
- data/lib/chem/db/types/type_sybyl.rb +30 -0
- data/lib/chem/db/types/type_xyz.rb +26 -0
- data/lib/chem/db/vector.rb +128 -0
- data/lib/chem/db/xyz.rb +39 -0
- data/lib/chem/model.rb +119 -0
- data/lib/chem/model/skeleton.rb +37 -0
- data/lib/chem/utils.rb +11 -0
- data/lib/chem/utils/geometry.rb +27 -0
- data/lib/chem/utils/graph_db.rb +146 -0
- data/lib/chem/utils/math.rb +17 -0
- data/lib/chem/utils/prop.rb +123 -0
- data/lib/chem/utils/sssr.rb +101 -0
- data/lib/chem/utils/sub.rb +78 -0
- data/lib/chem/utils/transform.rb +110 -0
- data/lib/chem/utils/traverse.rb +37 -0
- data/lib/chem/utils/ullmann.rb +134 -0
- data/lib/graph.rb +41 -0
- data/lib/graph/cluster.rb +20 -0
- data/lib/graph/morgan.rb +38 -0
- data/sample/frequent_subgraph.rb +46 -0
- data/sample/images/ex1.rb +11 -0
- data/sample/images/ex2.rb +4 -0
- data/sample/images/ex3.rb +5 -0
- data/sample/images/ex4.rb +17 -0
- data/sample/images/ex5.rb +10 -0
- data/sample/images/mol/adenine.mol +26 -0
- data/sample/images/mol/atp.mol +69 -0
- data/sample/images/temp/ex5.mol +344 -0
- data/sample/kegg_db.rb +116 -0
- data/setup.rb +1551 -0
- data/test/all.rb +6 -0
- data/test/coord_test.rb +17 -0
- data/test/ctab_test.rb +31 -0
- data/test/data/A_21.tar.gz +0 -0
- data/test/data/A_21/aceanthrylene.cdx +0 -0
- data/test/data/A_21/aceanthrylene.mol +40 -0
- data/test/data/A_21/acenaphthylene.cdx +0 -0
- data/test/data/A_21/acenaphthylene.mol +31 -0
- data/test/data/A_21/acephenanthrylene.cdx +0 -0
- data/test/data/A_21/acephenanthrylene.mol +40 -0
- data/test/data/A_21/anthracene.cdx +0 -0
- data/test/data/A_21/anthracene.mol +35 -0
- data/test/data/A_21/as-indacene.cdx +0 -0
- data/test/data/A_21/as-indacene.mol +31 -0
- data/test/data/A_21/azulene.cdx +0 -0
- data/test/data/A_21/azulene.mol +26 -0
- data/test/data/A_21/biphenylene.cdx +0 -0
- data/test/data/A_21/biphenylene.mol +31 -0
- data/test/data/A_21/chrysene.cdx +0 -0
- data/test/data/A_21/chrysene.mol +44 -0
- data/test/data/A_21/coronen.cdx +0 -0
- data/test/data/A_21/coronen.mol +59 -0
- data/test/data/A_21/fluoranthene.cdx +0 -0
- data/test/data/A_21/fluoranthene.mol +40 -0
- data/test/data/A_21/fluorene.cdx +0 -0
- data/test/data/A_21/fluorene.mol +33 -0
- data/test/data/A_21/heptacene.cdx +0 -0
- data/test/data/A_21/heptacene.mol +71 -0
- data/test/data/A_21/heptalene.cdx +0 -0
- data/test/data/A_21/heptalene.mol +30 -0
- data/test/data/A_21/heptaphene.cdx +0 -0
- data/test/data/A_21/heptaphene.mol +71 -0
- data/test/data/A_21/hexacene.cdx +0 -0
- data/test/data/A_21/hexacene.mol +62 -0
- data/test/data/A_21/hexaphene.cdx +0 -0
- data/test/data/A_21/hexaphene.mol +62 -0
- data/test/data/A_21/indene.cdx +0 -0
- data/test/data/A_21/indene.mol +24 -0
- data/test/data/A_21/iupac.txt +41 -0
- data/test/data/A_21/naphthacene.cdx +0 -0
- data/test/data/A_21/naphthacene.mol +44 -0
- data/test/data/A_21/naphthalene.cdx +0 -0
- data/test/data/A_21/naphthalene.mol +26 -0
- data/test/data/A_21/ovalene.cdx +0 -0
- data/test/data/A_21/ovalene.mol +78 -0
- data/test/data/A_21/pentacene.cdx +0 -0
- data/test/data/A_21/pentacene.mol +53 -0
- data/test/data/A_21/pentalene.cdx +0 -0
- data/test/data/A_21/pentalene.mol +22 -0
- data/test/data/A_21/pentaphene.cdx +0 -0
- data/test/data/A_21/pentaphene.mol +53 -0
- data/test/data/A_21/perylene.cdx +0 -0
- data/test/data/A_21/perylene.mol +49 -0
- data/test/data/A_21/phenalene.cdx +0 -0
- data/test/data/A_21/phenalene.mol +33 -0
- data/test/data/A_21/phenanthrene.cdx +0 -0
- data/test/data/A_21/phenanthrene.mol +35 -0
- data/test/data/A_21/picene.cdx +0 -0
- data/test/data/A_21/picene.mol +53 -0
- data/test/data/A_21/pleiadene.cdx +0 -0
- data/test/data/A_21/pleiadene.mol +44 -0
- data/test/data/A_21/pyranthrene.cdx +0 -0
- data/test/data/A_21/pyranthrene.mol +72 -0
- data/test/data/A_21/pyrene.cdx +0 -0
- data/test/data/A_21/pyrene.mol +40 -0
- data/test/data/A_21/rubicene.cdx +0 -0
- data/test/data/A_21/rubicene.mol +63 -0
- data/test/data/A_21/s-indacene.cdx +0 -0
- data/test/data/A_21/s-indacene.mol +31 -0
- data/test/data/A_21/tetraphenylene.cdx +0 -0
- data/test/data/A_21/tetraphenylene.mol +57 -0
- data/test/data/A_21/trinaphthylene.cdx +0 -0
- data/test/data/A_21/trinaphthylene.mol +71 -0
- data/test/data/A_21/triphenylene.cdx +0 -0
- data/test/data/A_21/triphenylene.mol +44 -0
- data/test/data/C00147.kcf +25 -0
- data/test/data/G00147.kcf +13 -0
- data/test/data/atp.mol +69 -0
- data/test/data/cyclohexane.mol +17 -0
- data/test/data/cyclohexane.ps +485 -0
- data/test/data/fullerene.mol +155 -0
- data/test/data/glycan +33 -0
- data/test/data/hypericin.cdx +0 -0
- data/test/data/hypericin.cdxml +596 -0
- data/test/data/hypericin.chm +0 -0
- data/test/data/hypericin.ct +85 -0
- data/test/data/hypericin.f1d +0 -0
- data/test/data/hypericin.f1q +0 -0
- data/test/data/hypericin.gif +0 -0
- data/test/data/hypericin.mol +88 -0
- data/test/data/hypericin.mol2 +159 -0
- data/test/data/hypericin.msm +123 -0
- data/test/data/hypericin.pdf +359 -0
- data/test/data/hypericin.png +0 -0
- data/test/data/hypericin.ps +0 -0
- data/test/data/hypericin.skc +0 -0
- data/test/data/hypericin2.gif +0 -0
- data/test/data/hypericin2.ps +0 -0
- data/test/data/kegg/genomes/hsa/hsa_enzyme.list +4 -0
- data/test/data/kegg/genomes/hsa/hsa_pfam.list +4 -0
- data/test/data/kegg/ligand/mol/C00147.mol +26 -0
- data/test/data/kegg/ligand/reaction +14 -0
- data/test/data/kegg/ligand/reaction.lst +1 -0
- data/test/data/kegg/ligand/reaction_mapformula.lst +3 -0
- data/test/data/reaction +14 -0
- data/test/data/reaction.lst +1 -0
- data/test/data/reaction_mapformula.lst +3 -0
- data/test/data/rxn/C00001.mol +6 -0
- data/test/data/rxn/C00011.mol +10 -0
- data/test/data/rxn/C00014.mol +6 -0
- data/test/data/rxn/C01010.mol +18 -0
- data/test/data/rxn/sample.rxn +50 -0
- data/test/data/rxn/substitution.rxn +45 -0
- data/test/data/test.eps +0 -0
- data/test/data/test.mol +28 -0
- data/test/data/test.sdf +143 -0
- data/test/data/test.skc +0 -0
- data/test/data/test.xyz +4 -0
- data/test/data/test_lf.sdf +143 -0
- data/test/heavy_test_pubchem.rb +16 -0
- data/test/multiple_test.rb +22 -0
- data/test/test_adj.rb +54 -0
- data/test/test_canonical_smiles.rb +46 -0
- data/test/test_cdx.rb +32 -0
- data/test/test_chem.rb +18 -0
- data/test/test_cluster.rb +19 -0
- data/test/test_db.rb +11 -0
- data/test/test_eps.rb +24 -0
- data/test/test_geometry.rb +11 -0
- data/test/test_gspan.rb +28 -0
- data/test/test_iupac.rb +36 -0
- data/test/test_kcf.rb +24 -0
- data/test/test_kcf_glycan.rb +10 -0
- data/test/test_kegg.rb +118 -0
- data/test/test_linucs.rb +21 -0
- data/test/test_mdl.rb +45 -0
- data/test/test_mol2.rb +62 -0
- data/test/test_morgan.rb +21 -0
- data/test/test_pdf.rb +12 -0
- data/test/test_prop.rb +86 -0
- data/test/test_rmagick.rb +15 -0
- data/test/test_sbdb.rb +23 -0
- data/test/test_sdf.rb +30 -0
- data/test/test_smiles.rb +84 -0
- data/test/test_sssr.rb +18 -0
- data/test/test_sub.rb +47 -0
- data/test/test_subcomp.rb +37 -0
- data/test/test_traverse.rb +29 -0
- data/test/test_writer.rb +13 -0
- data/test/test_xyz.rb +15 -0
- data/test/type_test.rb +25 -0
- metadata +290 -0
|
Binary file
|
|
@@ -0,0 +1,72 @@
|
|
|
1
|
+
pyranthrene.mol
|
|
2
|
+
ChemDraw06220510412D
|
|
3
|
+
|
|
4
|
+
30 37 0 0 0 0 0 0 0 0999 V2000
|
|
5
|
+
-3.5062 -0.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6
|
+
-3.9187 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7
|
+
-3.5062 1.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8
|
+
-2.6812 1.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9
|
+
-2.2687 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10
|
+
-1.4437 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11
|
+
-1.0317 1.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12
|
+
-0.2072 1.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13
|
+
0.2055 1.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14
|
+
1.0306 1.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15
|
+
1.4430 1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
16
|
+
2.2688 1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
17
|
+
2.6811 0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
18
|
+
3.5063 0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
19
|
+
3.9187 -0.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
20
|
+
3.5063 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
21
|
+
2.6813 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
22
|
+
2.2688 -0.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
23
|
+
1.4438 -0.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
24
|
+
1.0313 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
25
|
+
0.2063 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
26
|
+
-0.2062 -1.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
27
|
+
-1.0312 -1.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
28
|
+
-1.4437 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
29
|
+
-2.2687 -1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
30
|
+
-2.6812 -0.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
31
|
+
-1.0312 -0.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
32
|
+
-0.2062 -0.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
33
|
+
0.2063 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
34
|
+
1.0313 0.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
35
|
+
1 2 1 0
|
|
36
|
+
2 3 2 0
|
|
37
|
+
3 4 1 0
|
|
38
|
+
4 5 2 0
|
|
39
|
+
5 6 1 0
|
|
40
|
+
6 7 2 0
|
|
41
|
+
7 8 1 0
|
|
42
|
+
8 9 2 0
|
|
43
|
+
9 10 1 0
|
|
44
|
+
10 11 2 0
|
|
45
|
+
11 12 1 0
|
|
46
|
+
12 13 2 0
|
|
47
|
+
13 14 1 0
|
|
48
|
+
14 15 2 0
|
|
49
|
+
15 16 1 0
|
|
50
|
+
16 17 2 0
|
|
51
|
+
17 18 1 0
|
|
52
|
+
13 18 1 0
|
|
53
|
+
18 19 2 0
|
|
54
|
+
19 20 1 0
|
|
55
|
+
20 21 2 0
|
|
56
|
+
21 22 1 0
|
|
57
|
+
22 23 2 0
|
|
58
|
+
23 24 1 0
|
|
59
|
+
24 25 2 0
|
|
60
|
+
25 26 1 0
|
|
61
|
+
5 26 1 0
|
|
62
|
+
1 26 2 0
|
|
63
|
+
24 27 1 0
|
|
64
|
+
6 27 1 0
|
|
65
|
+
27 28 2 0
|
|
66
|
+
21 28 1 0
|
|
67
|
+
28 29 1 0
|
|
68
|
+
8 29 1 0
|
|
69
|
+
29 30 2 0
|
|
70
|
+
19 30 1 0
|
|
71
|
+
11 30 1 0
|
|
72
|
+
M END
|
|
Binary file
|
|
@@ -0,0 +1,40 @@
|
|
|
1
|
+
pyrene.mol
|
|
2
|
+
ChemDraw06220510342D
|
|
3
|
+
|
|
4
|
+
16 19 0 0 0 0 0 0 0 0999 V2000
|
|
5
|
+
-1.7860 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6
|
+
-1.7860 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7
|
+
-1.0715 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8
|
+
-0.3570 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9
|
+
0.3564 1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10
|
+
1.0704 1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11
|
+
1.0704 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12
|
+
1.7860 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13
|
+
1.7860 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14
|
+
1.0718 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15
|
+
0.3575 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
16
|
+
-0.3571 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
17
|
+
-1.0715 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
18
|
+
-1.0715 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
19
|
+
-0.3570 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
20
|
+
0.3574 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
21
|
+
1 2 1 0
|
|
22
|
+
2 3 2 0
|
|
23
|
+
3 4 1 0
|
|
24
|
+
4 5 2 0
|
|
25
|
+
5 6 1 0
|
|
26
|
+
6 7 2 0
|
|
27
|
+
7 8 1 0
|
|
28
|
+
8 9 2 0
|
|
29
|
+
9 10 1 0
|
|
30
|
+
10 11 2 0
|
|
31
|
+
11 12 1 0
|
|
32
|
+
12 13 2 0
|
|
33
|
+
13 14 1 0
|
|
34
|
+
1 14 2 0
|
|
35
|
+
14 15 1 0
|
|
36
|
+
4 15 1 0
|
|
37
|
+
15 16 2 0
|
|
38
|
+
7 16 1 0
|
|
39
|
+
11 16 1 0
|
|
40
|
+
M END
|
|
Binary file
|
|
@@ -0,0 +1,63 @@
|
|
|
1
|
+
rubicene.mol
|
|
2
|
+
ChemDraw06220510402D
|
|
3
|
+
|
|
4
|
+
26 32 0 0 0 0 0 0 0 0999 V2000
|
|
5
|
+
-0.0452 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6
|
+
0.6693 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7
|
+
1.3878 1.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8
|
+
1.4241 0.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9
|
+
1.9762 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10
|
+
2.8012 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11
|
+
3.2137 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12
|
+
2.8012 -1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13
|
+
1.9762 -1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14
|
+
1.5637 -0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15
|
+
0.7567 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
16
|
+
0.0716 -0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
17
|
+
0.0716 -1.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
18
|
+
-0.6563 -2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
19
|
+
-1.3853 -1.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
20
|
+
-1.3853 -0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
21
|
+
-1.9844 -0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
22
|
+
-2.7951 -0.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
23
|
+
-3.2137 0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
24
|
+
-2.7982 1.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
25
|
+
-1.9701 1.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
26
|
+
-1.5568 0.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
27
|
+
-0.7506 0.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
28
|
+
-0.6644 -0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
29
|
+
-0.0832 0.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
30
|
+
0.6705 0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
31
|
+
1 2 1 0
|
|
32
|
+
2 3 2 0
|
|
33
|
+
3 4 1 0
|
|
34
|
+
4 5 1 0
|
|
35
|
+
5 6 2 0
|
|
36
|
+
6 7 1 0
|
|
37
|
+
7 8 2 0
|
|
38
|
+
8 9 1 0
|
|
39
|
+
9 10 2 0
|
|
40
|
+
5 10 1 0
|
|
41
|
+
10 11 1 0
|
|
42
|
+
11 12 2 0
|
|
43
|
+
12 13 1 0
|
|
44
|
+
13 14 2 0
|
|
45
|
+
14 15 1 0
|
|
46
|
+
15 16 2 0
|
|
47
|
+
16 17 1 0
|
|
48
|
+
17 18 2 0
|
|
49
|
+
18 19 1 0
|
|
50
|
+
19 20 2 0
|
|
51
|
+
20 21 1 0
|
|
52
|
+
21 22 2 0
|
|
53
|
+
17 22 1 0
|
|
54
|
+
22 23 1 0
|
|
55
|
+
23 24 2 0
|
|
56
|
+
16 24 1 0
|
|
57
|
+
12 24 1 0
|
|
58
|
+
23 25 1 0
|
|
59
|
+
1 25 2 0
|
|
60
|
+
25 26 1 0
|
|
61
|
+
4 26 2 0
|
|
62
|
+
11 26 1 0
|
|
63
|
+
M END
|
|
Binary file
|
|
@@ -0,0 +1,31 @@
|
|
|
1
|
+
s-indacene.mol
|
|
2
|
+
ChemDraw06220510282D
|
|
3
|
+
|
|
4
|
+
12 14 0 0 0 0 0 0 0 0999 V2000
|
|
5
|
+
1.4991 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6
|
+
1.9840 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7
|
+
1.4991 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8
|
+
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9
|
+
-0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10
|
+
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11
|
+
-1.4991 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12
|
+
-1.9840 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13
|
+
-1.4991 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14
|
+
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15
|
+
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
16
|
+
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
17
|
+
1 2 1 0
|
|
18
|
+
2 3 2 0
|
|
19
|
+
3 4 1 0
|
|
20
|
+
4 5 2 0
|
|
21
|
+
5 6 1 0
|
|
22
|
+
6 7 2 0
|
|
23
|
+
7 8 1 0
|
|
24
|
+
8 9 2 0
|
|
25
|
+
9 10 1 0
|
|
26
|
+
6 10 1 0
|
|
27
|
+
10 11 2 0
|
|
28
|
+
11 12 1 0
|
|
29
|
+
4 12 1 0
|
|
30
|
+
1 12 2 0
|
|
31
|
+
M END
|
|
Binary file
|
|
@@ -0,0 +1,57 @@
|
|
|
1
|
+
tetraphenylene.mol
|
|
2
|
+
ChemDraw06220510392D
|
|
3
|
+
|
|
4
|
+
24 28 0 0 0 0 0 0 0 0999 V2000
|
|
5
|
+
-0.8250 1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6
|
+
-0.4125 2.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7
|
+
0.4125 2.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8
|
+
0.8250 1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9
|
+
0.4125 0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10
|
+
0.9959 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11
|
+
1.7103 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12
|
+
2.4248 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13
|
+
2.4248 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14
|
+
1.7103 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15
|
+
0.9959 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
16
|
+
0.4125 -0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
17
|
+
0.8250 -1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
18
|
+
0.4125 -2.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
19
|
+
-0.4125 -2.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
20
|
+
-0.8250 -1.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
21
|
+
-0.4125 -0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
22
|
+
-0.9959 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
23
|
+
-1.7103 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
24
|
+
-2.4248 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
25
|
+
-2.4248 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
26
|
+
-1.7103 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
27
|
+
-0.9959 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
28
|
+
-0.4125 0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
29
|
+
1 2 1 0
|
|
30
|
+
2 3 2 0
|
|
31
|
+
3 4 1 0
|
|
32
|
+
4 5 2 0
|
|
33
|
+
5 6 1 0
|
|
34
|
+
6 7 2 0
|
|
35
|
+
7 8 1 0
|
|
36
|
+
8 9 2 0
|
|
37
|
+
9 10 1 0
|
|
38
|
+
10 11 2 0
|
|
39
|
+
6 11 1 0
|
|
40
|
+
11 12 1 0
|
|
41
|
+
12 13 2 0
|
|
42
|
+
13 14 1 0
|
|
43
|
+
14 15 2 0
|
|
44
|
+
15 16 1 0
|
|
45
|
+
16 17 2 0
|
|
46
|
+
12 17 1 0
|
|
47
|
+
17 18 1 0
|
|
48
|
+
18 19 2 0
|
|
49
|
+
19 20 1 0
|
|
50
|
+
20 21 2 0
|
|
51
|
+
21 22 1 0
|
|
52
|
+
22 23 2 0
|
|
53
|
+
18 23 1 0
|
|
54
|
+
23 24 1 0
|
|
55
|
+
5 24 1 0
|
|
56
|
+
1 24 2 0
|
|
57
|
+
M END
|
|
Binary file
|
|
@@ -0,0 +1,71 @@
|
|
|
1
|
+
trinaphthylene.mol
|
|
2
|
+
ChemDraw06220510402D
|
|
3
|
+
|
|
4
|
+
30 36 0 0 0 0 0 0 0 0999 V2000
|
|
5
|
+
1.4289 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6
|
+
2.1434 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7
|
+
2.8579 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8
|
+
2.8579 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9
|
+
2.1434 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10
|
+
2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11
|
+
1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12
|
+
1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13
|
+
2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14
|
+
2.1434 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15
|
+
2.8579 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
16
|
+
2.8579 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
17
|
+
2.1434 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
18
|
+
1.4289 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
19
|
+
1.4289 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
20
|
+
0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
21
|
+
0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
22
|
+
-0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
23
|
+
-0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
24
|
+
-1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
25
|
+
-2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
26
|
+
-2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
27
|
+
-2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
28
|
+
-2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
29
|
+
-1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
30
|
+
-0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
31
|
+
0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
32
|
+
0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
33
|
+
0.7145 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
34
|
+
1.4289 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
35
|
+
1 2 1 0
|
|
36
|
+
2 3 2 0
|
|
37
|
+
3 4 1 0
|
|
38
|
+
4 5 2 0
|
|
39
|
+
5 6 1 0
|
|
40
|
+
6 7 2 0
|
|
41
|
+
7 8 1 0
|
|
42
|
+
8 9 2 0
|
|
43
|
+
9 10 1 0
|
|
44
|
+
10 11 2 0
|
|
45
|
+
11 12 1 0
|
|
46
|
+
12 13 2 0
|
|
47
|
+
13 14 1 0
|
|
48
|
+
14 15 2 0
|
|
49
|
+
10 15 1 0
|
|
50
|
+
15 16 1 0
|
|
51
|
+
16 17 2 0
|
|
52
|
+
8 17 1 0
|
|
53
|
+
17 18 1 0
|
|
54
|
+
18 19 2 0
|
|
55
|
+
19 20 1 0
|
|
56
|
+
20 21 2 0
|
|
57
|
+
21 22 1 0
|
|
58
|
+
22 23 2 0
|
|
59
|
+
23 24 1 0
|
|
60
|
+
24 25 2 0
|
|
61
|
+
20 25 1 0
|
|
62
|
+
25 26 1 0
|
|
63
|
+
26 27 2 0
|
|
64
|
+
18 27 1 0
|
|
65
|
+
27 28 1 0
|
|
66
|
+
7 28 1 0
|
|
67
|
+
28 29 2 0
|
|
68
|
+
29 30 1 0
|
|
69
|
+
5 30 1 0
|
|
70
|
+
1 30 2 0
|
|
71
|
+
M END
|
|
Binary file
|
|
@@ -0,0 +1,44 @@
|
|
|
1
|
+
triphenylene.mol
|
|
2
|
+
ChemDraw06220510342D
|
|
3
|
+
|
|
4
|
+
18 21 0 0 0 0 0 0 0 0999 V2000
|
|
5
|
+
0.3572 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6
|
+
1.0717 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7
|
+
1.7862 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8
|
+
1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9
|
+
1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
10
|
+
1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
11
|
+
1.7862 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
12
|
+
1.7862 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
13
|
+
1.0717 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14
|
+
0.3572 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15
|
+
0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
16
|
+
-0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
17
|
+
-1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
18
|
+
-1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
19
|
+
-1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
20
|
+
-1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
21
|
+
-0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
22
|
+
0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
23
|
+
1 2 1 0
|
|
24
|
+
2 3 2 0
|
|
25
|
+
3 4 1 0
|
|
26
|
+
4 5 2 0
|
|
27
|
+
5 6 1 0
|
|
28
|
+
6 7 2 0
|
|
29
|
+
7 8 1 0
|
|
30
|
+
8 9 2 0
|
|
31
|
+
9 10 1 0
|
|
32
|
+
10 11 2 0
|
|
33
|
+
6 11 1 0
|
|
34
|
+
11 12 1 0
|
|
35
|
+
12 13 2 0
|
|
36
|
+
13 14 1 0
|
|
37
|
+
14 15 2 0
|
|
38
|
+
15 16 1 0
|
|
39
|
+
16 17 2 0
|
|
40
|
+
12 17 1 0
|
|
41
|
+
17 18 1 0
|
|
42
|
+
5 18 1 0
|
|
43
|
+
1 18 2 0
|
|
44
|
+
M END
|
|
@@ -0,0 +1,25 @@
|
|
|
1
|
+
ENTRY C00147 Compound
|
|
2
|
+
ATOM 10
|
|
3
|
+
1 C8y C -0.2345 0.2862
|
|
4
|
+
2 C8y C -0.2345 -0.6069
|
|
5
|
+
3 C8y C 0.4517 0.6897
|
|
6
|
+
4 N5x N -0.9379 0.5379
|
|
7
|
+
5 N5x N 0.4724 -1.0310
|
|
8
|
+
6 N4x N -0.9448 -0.8483
|
|
9
|
+
7 N5x N 1.2069 0.2517
|
|
10
|
+
8 N1a N 0.4517 1.4759
|
|
11
|
+
9 C8x C -1.4345 -0.1379
|
|
12
|
+
10 C8x C 1.2034 -0.6172
|
|
13
|
+
BOND 11
|
|
14
|
+
1 1 2 2
|
|
15
|
+
2 1 3 1
|
|
16
|
+
3 1 4 1
|
|
17
|
+
4 2 5 1
|
|
18
|
+
5 2 6 1
|
|
19
|
+
6 3 7 2
|
|
20
|
+
7 3 8 1
|
|
21
|
+
8 4 9 2
|
|
22
|
+
9 5 10 2
|
|
23
|
+
10 6 9 1
|
|
24
|
+
11 7 10 1
|
|
25
|
+
///
|
data/test/data/atp.mol
ADDED
|
@@ -0,0 +1,69 @@
|
|
|
1
|
+
|
|
2
|
+
-ISIS- 02070623502D
|
|
3
|
+
|
|
4
|
+
31 33 0 0 0 0 0 0 0 0999 V2000
|
|
5
|
+
2.4776 -1.7290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
6
|
+
0.6787 -1.6299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
7
|
+
1.6694 0.2591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
8
|
+
-0.3254 -0.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
9
|
+
2.3200 -0.2785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
|
|
10
|
+
2.0257 -1.0363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
11
|
+
1.1912 -0.9888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
12
|
+
0.9734 -0.1896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
|
|
13
|
+
0.2042 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
14
|
+
4.4581 0.1598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
15
|
+
5.1745 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
16
|
+
5.1716 1.4037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
17
|
+
4.4563 1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
18
|
+
2.9639 1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
19
|
+
2.4765 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
20
|
+
2.9582 0.3213 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
|
|
21
|
+
3.7432 0.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
22
|
+
3.7468 1.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
23
|
+
4.4519 2.6378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
24
|
+
-1.1542 -0.5208 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0
|
|
25
|
+
-1.9792 -0.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
26
|
+
-1.1583 0.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
27
|
+
-1.1583 -1.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
28
|
+
-2.8042 -0.5167 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0
|
|
29
|
+
-3.6292 -0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
30
|
+
-2.8000 0.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
31
|
+
-2.8083 -1.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
32
|
+
-4.4542 -0.5125 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0
|
|
33
|
+
-5.2792 -0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
34
|
+
-4.4542 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
35
|
+
-4.4542 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
36
|
+
8 9 1 1 0 0 0
|
|
37
|
+
9 4 1 0 0 0 0
|
|
38
|
+
6 1 1 6 0 0 0
|
|
39
|
+
14 15 2 0 0 0 0
|
|
40
|
+
16 17 1 0 0 0 0
|
|
41
|
+
18 14 1 0 0 0 0
|
|
42
|
+
15 16 1 0 0 0 0
|
|
43
|
+
5 16 1 1 0 0 0
|
|
44
|
+
7 2 1 6 0 0 0
|
|
45
|
+
13 19 1 0 0 0 0
|
|
46
|
+
4 20 1 0 0 0 0
|
|
47
|
+
17 10 1 0 0 0 0
|
|
48
|
+
20 21 1 0 0 0 0
|
|
49
|
+
8 3 1 0 0 0 0
|
|
50
|
+
20 22 2 0 0 0 0
|
|
51
|
+
10 11 2 0 0 0 0
|
|
52
|
+
20 23 1 0 0 0 0
|
|
53
|
+
8 7 1 0 0 0 0
|
|
54
|
+
21 24 1 0 0 0 0
|
|
55
|
+
11 12 1 0 0 0 0
|
|
56
|
+
24 25 1 0 0 0 0
|
|
57
|
+
3 5 1 0 0 0 0
|
|
58
|
+
24 26 2 0 0 0 0
|
|
59
|
+
12 13 2 0 0 0 0
|
|
60
|
+
24 27 1 0 0 0 0
|
|
61
|
+
13 18 1 0 0 0 0
|
|
62
|
+
25 28 1 0 0 0 0
|
|
63
|
+
17 18 2 0 0 0 0
|
|
64
|
+
28 29 1 0 0 0 0
|
|
65
|
+
7 6 1 0 0 0 0
|
|
66
|
+
28 30 2 0 0 0 0
|
|
67
|
+
5 6 1 0 0 0 0
|
|
68
|
+
28 31 1 0 0 0 0
|
|
69
|
+
M END
|