rubabel 0.1.0

Sign up to get free protection for your applications and to get access to all the features.
Files changed (34) hide show
  1. data/.document +5 -0
  2. data/.rspec +1 -0
  3. data/LICENSE +21 -0
  4. data/README.rdoc +52 -0
  5. data/Rakefile +43 -0
  6. data/VERSION +1 -0
  7. data/lib/rubabel.rb +116 -0
  8. data/lib/rubabel/atom.rb +143 -0
  9. data/lib/rubabel/bond.rb +47 -0
  10. data/lib/rubabel/fingerprint.rb +0 -0
  11. data/lib/rubabel/fragmentation.rb +23 -0
  12. data/lib/rubabel/molecule.rb +305 -0
  13. data/lib/rubabel/molecule_data.rb +0 -0
  14. data/lib/rubabel/pm.rb +38 -0
  15. data/lib/rubabel/smarts.rb +27 -0
  16. data/reference/OBConversion_methods.txt +47 -0
  17. data/reference/arity_method_list.txt +3553 -0
  18. data/reference/arity_method_list_CLASS.txt +337 -0
  19. data/reference/atom_methods.txt +145 -0
  20. data/reference/bond_methods.txt +79 -0
  21. data/reference/get_methods.rb +52 -0
  22. data/reference/mol_methods.txt +183 -0
  23. data/spec/rubabel/atom_spec.rb +49 -0
  24. data/spec/rubabel/bond_spec.rb +19 -0
  25. data/spec/rubabel/molecule_spec.rb +91 -0
  26. data/spec/rubabel_spec.rb +67 -0
  27. data/spec/spec_helper.rb +12 -0
  28. data/spec/testfiles/7-oxocholesterol-d7.mol +97 -0
  29. data/spec/testfiles/7-oxocholesterol-d7.sdf +155 -0
  30. data/spec/testfiles/Samples.sdf +2441 -0
  31. data/spec/testfiles/cholesterol.mol +74 -0
  32. data/spec/testfiles/cholesterol.sdf +132 -0
  33. data/spec/testfiles/two.sdf +287 -0
  34. metadata +130 -0
data/spec/rubabel_spec.rb ADDED
@@ -0,0 +1,67 @@
1
+ require 'spec_helper'
2
+
3
+ require 'rubabel'
4
+
5
+ describe Rubabel do
6
+
7
+ def is_format_hash(hash, min_cnt)
8
+ hash = Rubabel.in_formats
9
+ hash.should be_a(Hash)
10
+ # just a ballpark estimate
11
+ hash.size.should be >= min_cnt
12
+ hash.each.next.first.should be_a(Symbol)
13
+ end
14
+
15
+ describe '::in_formats' do
16
+
17
+ it 'gives a hash keyed by symbol' do
18
+ inf = Rubabel.in_formats
19
+ is_format_hash(inf, 120)
20
+ end
21
+ end
22
+
23
+ describe '::out_formats' do
24
+ it 'gives a hash keyed by symbol' do
25
+ outf = Rubabel.out_formats
26
+ is_format_hash(outf, 110)
27
+ end
28
+ end
29
+
30
+ describe '::foreach' do
31
+ before(:each) do
32
+ @samples = TESTFILES + "/Samples.sdf"
33
+ end
34
+
35
+ it 'iterates over every molecule in a file' do
36
+ cnt = 0
37
+ Rubabel.foreach(@samples) do |mol|
38
+ mol.should be_a(Rubabel::Molecule)
39
+ mol.atoms.size.should be > 0
40
+ cnt += 1
41
+ end
42
+ cnt.should == 41
43
+ Rubabel.foreach(@samples).map.to_a.size.should == 41
44
+ end
45
+
46
+ it 'returns an enumerator w/o a block for map or select' do
47
+ Rubabel.foreach(@samples).map.should be_a(Enumerator)
48
+ end
49
+ end
50
+
51
+ describe '::read_file and ::read_string' do
52
+ before(:each) do
53
+ @samples = TESTFILES + "/Samples.sdf"
54
+ end
55
+
56
+ it 'return a single molecule (the first one in the file)' do
57
+ mol_f = Rubabel.read_file(@samples)
58
+ mol_s = Rubabel.read_string(IO.read(@samples), :sdf)
59
+ [mol_f, mol_s].each {|mol| mol.should be_a(Rubabel::Molecule) }
60
+ mol_f.should == mol_s
61
+ end
62
+ end
63
+
64
+ #describe 'an atom in it' do
65
+ #end
66
+ end
67
+
data/spec/spec_helper.rb ADDED
@@ -0,0 +1,12 @@
1
+ require 'rspec'
2
+
3
+ # Requires supporting files with custom matchers and macros, etc,
4
+ # in ./support/ and its subdirectories.
5
+ #Dir["#{File.dirname(__FILE__)}/support/**/*.rb"].each {|f| require f}
6
+
7
+ RSpec.configure do |config|
8
+ config.formatter = :documentation
9
+ config.color = true
10
+ end
11
+
12
+ TESTFILES = File.dirname(__FILE__) + "/testfiles"
data/spec/testfiles/7-oxocholesterol-d7.mol ADDED
@@ -0,0 +1,97 @@
1
+ LMST01010005
2
+ LIPDMAPS04301222002D
3
+
4
+ 41 44 0 0 0 0 0 0 0 0999 V2000
5
+ 9.1152 6.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 9.1107 7.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 8.3919 7.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 8.3991 6.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 9.8372 7.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 9.8343 6.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 11.2718 6.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 11.2748 7.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 10.5575 7.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 9.1130 7.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 9.8110 8.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 10.5485 8.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 11.2638 9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 10.5585 9.4813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 11.9643 8.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 12.6679 9.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 13.3684 8.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 9.8333 5.8063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 7.6847 6.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 7.6847 5.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 8.3991 4.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 9.1152 5.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 6.9748 6.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 6.2649 6.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 6.2649 5.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 6.9748 4.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 7.6847 7.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 5.5551 4.9650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 11.2658 8.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 9.9157 9.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 8.3991 5.7862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 13.8861 8.3612 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 9.6842 5.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 14.0718 9.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 13.6624 9.7721 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 14.7809 9.4724 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 14.4812 8.3539 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 13.3684 7.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 14.1872 7.8404 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 13.3684 7.0217 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 12.5496 7.8404 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 1 4 1 0 0 0 0
47
+ 1 6 1 0 0 0 0
48
+ 5 2 1 0 0 0 0
49
+ 2 3 1 0 0 0 0
50
+ 3 4 1 0 0 0 0
51
+ 5 6 1 0 0 0 0
52
+ 7 8 1 0 0 0 0
53
+ 8 9 1 0 0 0 0
54
+ 9 5 1 0 0 0 0
55
+ 6 7 1 0 0 0 0
56
+ 1 10 1 1 0 0 0
57
+ 5 11 1 1 0 0 0
58
+ 9 12 1 0 0 0 0
59
+ 12 13 1 0 0 0 0
60
+ 12 14 1 1 0 0 0
61
+ 13 15 1 0 0 0 0
62
+ 15 16 1 0 0 0 0
63
+ 16 17 1 0 0 0 0
64
+ 6 18 1 6 0 0 0
65
+ 4 19 1 0 0 0 0
66
+ 19 20 1 0 0 0 0
67
+ 20 21 2 0 0 0 0
68
+ 21 22 1 0 0 0 0
69
+ 22 1 1 0 0 0 0
70
+ 19 23 1 0 0 0 0
71
+ 23 24 1 0 0 0 0
72
+ 24 25 1 0 0 0 0
73
+ 25 26 1 0 0 0 0
74
+ 26 20 1 0 0 0 0
75
+ 19 27 1 1 0 0 0
76
+ 25 28 1 1 0 0 0
77
+ 9 29 1 6 0 0 0
78
+ 12 30 1 6 0 0 0
79
+ 4 31 1 6 0 0 0
80
+ 17 32 1 0 0 0 0
81
+ 22 33 2 0 0 0 0
82
+ 17 34 1 0 0 0 0
83
+ 34 35 1 0 0 0 0
84
+ 34 36 1 0 0 0 0
85
+ 34 37 1 0 0 0 0
86
+ 17 38 1 0 0 0 0
87
+ 38 39 1 0 0 0 0
88
+ 38 40 1 0 0 0 0
89
+ 38 41 1 0 0 0 0
90
+ M STY 2 1 SUP 2 SUP
91
+ M SAL 1 4 34 35 36 37
92
+ M SBL 1 1 37
93
+ M SMT 1 CD3
94
+ M SAL 2 4 38 39 40 41
95
+ M SBL 2 1 41
96
+ M SMT 2 CD3
97
+ M END
data/spec/testfiles/7-oxocholesterol-d7.sdf ADDED
@@ -0,0 +1,155 @@
1
+ LMST01010005
2
+ LIPDMAPS04301223002D
3
+
4
+ 41 44 0 0 0 0 0 0 0 0999 V2000
5
+ 9.1152 6.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 9.1107 7.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7
+ 8.3919 7.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 8.3991 6.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 9.8372 7.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 9.8343 6.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 11.2718 6.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 11.2748 7.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 10.5575 7.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 9.1130 7.0088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 9.8110 8.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 10.5485 8.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 11.2638 9.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 10.5585 9.4813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 11.9643 8.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 12.6679 9.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 13.3684 8.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 9.8333 5.8063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 7.6847 6.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 7.6847 5.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 8.3991 4.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 9.1152 5.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 6.9748 6.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28
+ 6.2649 6.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29
+ 6.2649 5.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30
+ 6.9748 4.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31
+ 7.6847 7.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32
+ 5.5551 4.9650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33
+ 11.2658 8.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
34
+ 9.9157 9.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35
+ 8.3991 5.7862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
36
+ 13.8861 8.3612 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
37
+ 9.6842 5.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38
+ 14.0718 9.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39
+ 13.6624 9.7721 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
40
+ 14.7809 9.4724 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
41
+ 14.4812 8.3539 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
42
+ 13.3684 7.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43
+ 14.1872 7.8404 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
44
+ 13.3684 7.0217 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
45
+ 12.5496 7.8404 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
46
+ 1 4 1 0 0 0 0
47
+ 1 6 1 0 0 0 0
48
+ 5 2 1 0 0 0 0
49
+ 2 3 1 0 0 0 0
50
+ 3 4 1 0 0 0 0
51
+ 5 6 1 0 0 0 0
52
+ 7 8 1 0 0 0 0
53
+ 8 9 1 0 0 0 0
54
+ 9 5 1 0 0 0 0
55
+ 6 7 1 0 0 0 0
56
+ 1 10 1 1 0 0 0
57
+ 5 11 1 1 0 0 0
58
+ 9 12 1 0 0 0 0
59
+ 12 13 1 0 0 0 0
60
+ 12 14 1 1 0 0 0
61
+ 13 15 1 0 0 0 0
62
+ 15 16 1 0 0 0 0
63
+ 16 17 1 0 0 0 0
64
+ 6 18 1 6 0 0 0
65
+ 4 19 1 0 0 0 0
66
+ 19 20 1 0 0 0 0
67
+ 20 21 2 0 0 0 0
68
+ 21 22 1 0 0 0 0
69
+ 22 1 1 0 0 0 0
70
+ 19 23 1 0 0 0 0
71
+ 23 24 1 0 0 0 0
72
+ 24 25 1 0 0 0 0
73
+ 25 26 1 0 0 0 0
74
+ 26 20 1 0 0 0 0
75
+ 19 27 1 1 0 0 0
76
+ 25 28 1 1 0 0 0
77
+ 9 29 1 6 0 0 0
78
+ 12 30 1 6 0 0 0
79
+ 4 31 1 6 0 0 0
80
+ 17 32 1 0 0 0 0
81
+ 22 33 2 0 0 0 0
82
+ 17 34 1 0 0 0 0
83
+ 34 35 1 0 0 0 0
84
+ 34 36 1 0 0 0 0
85
+ 34 37 1 0 0 0 0
86
+ 17 38 1 0 0 0 0
87
+ 38 39 1 0 0 0 0
88
+ 38 40 1 0 0 0 0
89
+ 38 41 1 0 0 0 0
90
+ M STY 2 1 SUP 2 SUP
91
+ M SAL 1 4 34 35 36 37
92
+ M SBL 1 1 37
93
+ M SMT 1 CD3
94
+ M SAL 2 4 38 39 40 41
95
+ M SBL 2 1 41
96
+ M SMT 2 CD3
97
+ M END
98
+ > <LM_ID>
99
+ LMST01010005
100
+
101
+ > <COMMON_NAME>
102
+ 7-oxocholesterol(d7)
103
+
104
+ > <SYSTEMATIC_NAME>
105
+ 7-oxo-cholest-5-en-3beta-ol(d7)
106
+
107
+ > <FORMULA>
108
+ C27H37D7O2
109
+
110
+ > <MASS>
111
+ 407.38
112
+
113
+ > <CATEGORY>
114
+ Sterol Lipids [ST]
115
+
116
+ > <MAIN_CLASS>
117
+ Sterols [ST01]
118
+
119
+ > <SUB_CLASS>
120
+ Cholesterol and derivatives [ST0101]
121
+
122
+ > <SYNONYMS>
123
+ -
124
+
125
+ > <KEGG_ID>
126
+ -
127
+
128
+ > <HMDB_ID>
129
+ HMDB00501
130
+
131
+ > <CHEBI_ID>
132
+ -
133
+
134
+ > <METABOLOMICS_ID>
135
+ -
136
+
137
+ > <PUBCHEM_SUBSTANCE_ID>
138
+ 4266366
139
+
140
+ > <LIPIDBANK_ID>
141
+ -
142
+
143
+ > <LIPIDAT_ID>
144
+ -
145
+
146
+ > <STATUS>
147
+ Active
148
+
149
+ > <REFS>
150
+ -
151
+
152
+ > <LIPID_MAPS_URL>
153
+ http://www.lipidmaps.org/data/LMSDRecord.php?LMID=LMST01010005
154
+
155
+ $$$$
data/spec/testfiles/Samples.sdf ADDED
@@ -0,0 +1,2441 @@
1
+
2
+ ACD/Labs0709041143
3
+
4
+ 22 40 0 0 0 0 0 0 0 0 22 V2000
5
+ 8.4529 -17.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6
+ 9.5359 -11.9699 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0
7
+ 7.8254 -15.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8
+ 10.4796 -17.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9
+ 11.2545 -15.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10
+ 9.5392 -13.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11
+ 11.3819 -8.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12
+ 10.7543 -6.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13
+ 8.5739 -6.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14
+ 7.9574 -8.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15
+ 9.6776 -9.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16
+ 16.6151 -17.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17
+ 17.6981 -11.7960 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0
18
+ 15.9876 -15.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19
+ 18.6419 -17.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20
+ 19.4168 -15.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21
+ 17.7014 -13.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22
+ 19.5441 -8.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23
+ 18.9165 -6.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24
+ 16.7361 -6.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25
+ 16.1196 -8.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26
+ 17.8398 -9.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27
+ 1 2 1 0 0 0 0
28
+ 1 3 2 0 0 0 0
29
+ 1 4 1 0 0 0 0
30
+ 2 7 1 0 0 0 0
31
+ 2 8 1 0 0 0 0
32
+ 2 9 1 0 0 0 0
33
+ 2 10 1 0 0 0 0
34
+ 2 11 1 0 0 0 0
35
+ 2 4 1 0 0 0 0
36
+ 2 5 1 0 0 0 0
37
+ 2 6 1 0 0 0 0
38
+ 2 3 1 0 0 0 0
39
+ 3 6 1 0 0 0 0
40
+ 4 5 1 0 0 0 0
41
+ 5 6 2 0 0 0 0
42
+ 7 11 2 0 0 0 0
43
+ 7 8 1 0 0 0 0
44
+ 8 9 1 0 0 0 0
45
+ 9 10 2 0 0 0 0
46
+ 10 11 1 0 0 0 0
47
+ 12 13 1 0 0 0 0
48
+ 12 14 1 0 0 0 0
49
+ 12 15 1 0 0 0 0
50
+ 13 18 1 0 0 0 0
51
+ 13 19 1 0 0 0 0
52
+ 13 20 1 0 0 0 0
53
+ 13 21 1 0 0 0 0
54
+ 13 22 1 0 0 0 0
55
+ 13 15 1 0 0 0 0
56
+ 13 16 1 0 0 0 0
57
+ 13 17 1 0 0 0 0
58
+ 13 14 1 0 0 0 0
59
+ 14 17 1 0 0 0 0
60
+ 15 16 1 0 0 0 0
61
+ 16 17 1 0 0 0 0
62
+ 18 22 1 0 0 0 0
63
+ 18 19 1 0 0 0 0
64
+ 19 20 1 0 0 0 0
65
+ 20 21 1 0 0 0 0
66
+ 21 22 1 0 0 0 0
67
+ A 1
68
+ CH
69
+ M CHG 1 2 2
70
+ A 3
71
+ CH
72
+ A 4
73
+ CH-
74
+ A 5
75
+ CH
76
+ A 6
77
+ CH
78
+ A 7
79
+ CH
80
+ A 8
81
+ CH-
82
+ A 9
83
+ CH
84
+ A 10
85
+ CH
86
+ A 11
87
+ CH
88
+ M END
89
+ > <NAME>
90
+ 2Ferrocene
91
+
92
+ $$$$
93
+
94
+ ACD/Labs0709041146
95
+
96
+ 22 18 0 0 0 0 0 0 0 0 2 V2000
97
+ 11.6222 -9.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
98
+ 16.1350 -9.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
99
+ 11.6222 -7.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
100
+ 12.7551 -9.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
101
+ 16.1351 -7.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
102
+ 13.8833 -9.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
103
+ 15.0115 -9.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
104
+ 17.2679 -9.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
105
+ 10.1294 -10.0600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
106
+ 15.0114 -11.1654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
107
+ 6.6791 -8.7803 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
108
+ 11.2606 -17.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
109
+ 15.7687 -17.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
110
+ 11.2606 -16.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
111
+ 12.3935 -18.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
112
+ 15.7688 -16.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
113
+ 13.5217 -17.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
114
+ 14.6451 -18.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
115
+ 16.9016 -18.4665 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
116
+ 9.8852 -18.7106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
117
+ 14.6451 -19.9382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
118
+ 6.1719 -17.2712 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
119
+ 1 3 2 0 0 0 0
120
+ 1 4 1 0 0 0 0
121
+ 2 7 1 0 0 0 0
122
+ 2 5 2 0 0 0 0
123
+ 2 8 1 0 0 0 0
124
+ 4 6 1 0 0 0 0
125
+ 6 7 1 0 0 0 0
126
+ 9 1 1 0 0 0 0
127
+ 10 7 1 0 0 0 0
128
+ 12 14 2 0 0 0 0
129
+ 12 15 1 0 0 0 0
130
+ 13 18 1 0 0 0 0
131
+ 13 16 2 0 0 0 0
132
+ 13 19 1 0 0 0 0
133
+ 15 17 1 0 0 0 0
134
+ 17 18 1 0 0 0 0
135
+ 20 12 1 0 0 0 0
136
+ 21 18 1 0 0 0 0
137
+ M CHG 4 9 -1 11 1 19 -1 22 1
138
+ M END
139
+ > <NAME>
140
+ 2MSG
141
+
142
+ $$$$
143
+
144
+ -ISIS- 07090409392D
145
+
146
+ 18 18 0 0 0 0 0 0 0 0999 V2000
147
+ 1.9463 0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
148
+ 4.1040 1.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
149
+ 6.2618 0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
150
+ 1.9463 -2.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
151
+ 4.1040 -3.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
152
+ 6.2618 -2.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
153
+ -0.2115 1.4876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
154
+ 8.4196 1.4876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
155
+ 4.1040 -5.9871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
156
+ 1.0343 3.6454 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0
157
+ -2.3693 2.7334 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0
158
+ -1.4573 -0.6701 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0
159
+ 1.6125 -5.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
160
+ 4.1040 -8.4787 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0
161
+ 6.5956 -5.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
162
+ 7.1738 3.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
163
+ 10.5773 2.7334 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0
164
+ 9.6653 -0.6701 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0
165
+ 2 1 1 0 0 0 0
166
+ 3 2 2 0 0 0 0
167
+ 4 1 2 0 0 0 0
168
+ 5 4 1 0 0 0 0
169
+ 6 5 2 0 0 0 0
170
+ 3 6 1 0 0 0 0
171
+ 7 1 1 0 0 0 0
172
+ 8 3 1 0 0 0 0
173
+ 9 5 1 0 0 0 0
174
+ 10 7 1 0 0 0 0
175
+ 7 11 1 1 0 0 0
176
+ 12 7 1 0 0 0 0
177
+ 13 9 1 0 0 0 0
178
+ 9 14 1 1 0 0 0
179
+ 15 9 1 0 0 0 0
180
+ 16 8 1 0 0 0 0
181
+ 8 17 1 1 0 0 0
182
+ 18 8 1 0 0 0 0
183
+ M ISO 6 10 13 11 13 12 13 14 13 17 13 18 13
184
+ M END
185
+ > <NAME>
186
+ 3cycles
187
+
188
+ $$$$
189
+ #140/Clipboard #2
190
+ -ISIS- 04130117102D
191
+
192
+ 24 25 0 0 0 0 0 0 0 0999 V2000
193
+ -1.1625 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
194
+ -0.2875 0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
195
+ 0.5875 0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
196
+ 1.4625 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
197
+ 2.3375 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
198
+ 3.2125 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
199
+ 4.0875 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
200
+ 4.9625 0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
201
+ 5.8375 0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
202
+ 2.3333 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
203
+ 2.3292 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
204
+ 2.3250 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
205
+ 5.8333 -1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
206
+ 5.8292 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
207
+ 5.8250 -3.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
208
+ 3.2000 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
209
+ 4.0750 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
210
+ 4.6917 -4.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
211
+ 1.4458 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
212
+ 0.5667 -3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
213
+ -0.3125 -4.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
214
+ -1.1917 -3.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
215
+ -1.1667 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
216
+ -1.1708 -2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
217
+ 1 2 2 0 0 0 0
218
+ 9 13 2 0 0 0 0
219
+ 6 7 1 0 0 0 0
220
+ 13 14 2 0 0 0 0
221
+ 3 4 2 0 0 0 0
222
+ 14 15 2 0 0 0 0
223
+ 7 8 2 0 0 0 0
224
+ 12 16 2 0 0 0 0
225
+ 16 17 1 0 0 0 0
226
+ 8 9 1 0 0 0 0
227
+ 17 18 2 0 0 0 0
228
+ 18 15 1 0 0 0 0
229
+ 4 5 1 0 0 0 0
230
+ 12 19 1 0 0 0 0
231
+ 5 10 1 0 0 0 0
232
+ 19 20 2 0 0 0 0
233
+ 2 3 1 0 0 0 0
234
+ 20 21 1 0 0 0 0
235
+ 10 11 3 0 0 0 0
236
+ 21 22 2 0 0 0 0
237
+ 5 6 2 0 0 0 0
238
+ 1 23 1 0 0 0 0
239
+ 11 12 1 0 0 0 0
240
+ 23 24 3 0 0 0 0
241
+ 24 22 1 0 0 0 0
242
+ M END
243
+ > <Name>
244
+ bigAltCycle
245
+
246
+ $$$$
247
+
248
+ -ISIS- 02050216312D
249
+
250
+ 13 18 0 0 0 0 0 0 0 0999 V2000
251
+ 5.3625 -10.8417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
252
+ 5.6333 -9.8125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
253
+ 4.6042 -10.0833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
254
+ 6.3875 -11.1125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
255
+ 5.0875 -11.8667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
256
+ 5.6292 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
257
+ 6.6583 -9.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
258
+ 6.9167 -10.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
259
+ 7.1375 -11.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
260
+ 4.0250 -11.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
261
+ 5.0833 -12.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
262
+ 3.6833 -10.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
263
+ 3.8500 -9.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
264
+ 2 6 1 0 0 0 0
265
+ 2 3 1 0 0 0 0
266
+ 2 7 1 0 0 0 0
267
+ 6 7 1 0 0 0 0
268
+ 4 8 1 0 0 0 0
269
+ 1 4 1 0 0 0 0
270
+ 4 9 1 0 0 0 0
271
+ 8 9 1 0 0 0 0
272
+ 1 2 1 0 0 0 0
273
+ 5 10 1 0 0 0 0
274
+ 1 5 1 0 0 0 0
275
+ 5 11 1 0 0 0 0
276
+ 10 11 1 0 0 0 0
277
+ 5 4 1 0 0 0 0
278
+ 3 12 1 0 0 0 0
279
+ 1 3 1 0 0 0 0
280
+ 3 13 1 0 0 0 0
281
+ 13 12 1 0 0 0 0
282
+ M END
283
+ > <Name>
284
+ block1
285
+
286
+ $$$$
287
+ 13c6.mol #1.
288
+ ACD/Labs0807001430
289
+
290
+ 18 18 0 0 0 0 0 0 0 0 2
291
+ 11.1296 -8.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
292
+ 13.2873 -7.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
293
+ 15.4451 -8.8999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
294
+ 11.1296 -11.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
295
+ 13.2873 -12.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
296
+ 15.4451 -11.3914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
297
+ 8.9718 -7.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
298
+ 17.6029 -7.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
299
+ 13.2873 -15.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
300
+ 10.2176 -5.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
301
+ 6.8140 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
302
+ 7.7260 -9.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
303
+ 10.7958 -15.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
304
+ 13.2873 -17.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
305
+ 15.7789 -15.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
306
+ 16.3571 -5.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
307
+ 19.7606 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
308
+ 18.8486 -9.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
309
+ 2 1 1 0 0 0 0
310
+ 3 2 2 0 0 0 0
311
+ 4 1 2 0 0 0 0
312
+ 5 4 1 0 0 0 0
313
+ 6 5 2 0 0 0 0
314
+ 3 6 1 0 0 0 0
315
+ 7 1 1 0 0 0 0
316
+ 8 3 1 0 0 0 0
317
+ 9 5 1 0 0 0 0
318
+ 10 7 1 0 0 0 0
319
+ 11 7 1 0 0 0 0
320
+ 12 7 1 0 0 0 0
321
+ 13 9 1 0 0 0 0
322
+ 14 9 1 0 0 0 0
323
+ 15 9 1 0 0 0 0
324
+ 16 8 1 0 0 0 0
325
+ 17 8 1 0 0 0 0
326
+ 18 8 1 0 0 0 0
327
+ M ISO 6 10 13 11 13 12 13 14 13 17 13 18 13
328
+ M END
329
+ > <Name>
330
+ c13-bu3-benzene
331
+
332
+ $$$$
333
+ BUCKMINSTERFULLERENE
334
+ USERSTR 07209813162D 1 1.0 0.0 115862
335
+
336
+ 60 90 0 0 0 0 0 0 0 0999 V2000
337
+ 7.0000 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0
338
+ -3.0000 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0
339
+ 10.0000 27.0000 0.0000 C 0 0 0 0 0 0 0 0 0
340
+ 14.0000 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0
341
+ -6.0000 27.0000 0.0000 C 0 0 0 0 0 0 0 0 0
342
+ -10.0000 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0
343
+ 2.0000 32.0000 0.0000 C 0 0 0 0 0 0 0 0 0
344
+ -17.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0
345
+ 2.0000 44.0000 0.0000 C 0 0 0 0 0 0 0 0 0
346
+ 22.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0
347
+ -17.0000 42.0000 0.0000 C 0 0 0 0 0 0 0 0 0
348
+ -25.0000 22.0000 0.0000 C 0 0 0 0 0 0 0 0 0
349
+ -8.0000 49.0000 0.0000 C 0 0 0 0 0 0 0 0 0
350
+ -28.0000 46.0000 0.0000 C 0 0 0 0 0 0 0 0 0
351
+ -10.0000 61.0000 0.0000 C 0 0 0 0 0 0 0 0 0
352
+ 13.0000 49.0000 0.0000 C 0 0 0 0 0 0 0 0 0
353
+ 22.0000 42.0000 0.0000 C 0 0 0 0 0 0 0 0 0
354
+ 14.0000 61.0000 0.0000 C 0 0 0 0 0 0 0 0 0
355
+ 32.0000 47.0000 0.0000 C 0 0 0 0 0 0 0 0 0
356
+ 29.0000 22.0000 0.0000 C 0 0 0 0 0 0 0 0 0
357
+ 25.0000 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0
358
+ 40.0000 24.0000 0.0000 C 0 0 0 0 0 0 0 0 0
359
+ 34.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0
360
+ 8.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0
361
+ -3.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0
362
+ 14.0000 -13.0000 0.0000 C 0 0 0 0 0 0 0 0 0
363
+ -9.0000 -13.0000 0.0000 C 0 0 0 0 0 0 0 0 0
364
+ -21.0000 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0
365
+ -29.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0
366
+ -36.0000 24.0000 0.0000 C 0 0 0 0 0 0 0 0 0
367
+ 48.0000 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0
368
+ 45.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0
369
+ 61.0000 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0
370
+ 56.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0
371
+ 8.0000 -23.0000 0.0000 C 0 0 0 0 0 0 0 0 0
372
+ -3.0000 -23.0000 0.0000 C 0 0 0 0 0 0 0 0 0
373
+ 13.0000 -35.0000 0.0000 C 0 0 0 0 0 0 0 0 0
374
+ -7.0000 -35.0000 0.0000 C 0 0 0 0 0 0 0 0 0
375
+ -41.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0
376
+ -44.0000 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0
377
+ -51.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0
378
+ -57.0000 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0
379
+ -31.0000 57.0000 0.0000 C 0 0 0 0 0 0 0 0 0
380
+ -21.0000 65.0000 0.0000 C 0 0 0 0 0 0 0 0 0
381
+ -42.0000 65.0000 0.0000 C 0 0 0 0 0 0 0 0 0
382
+ -24.0000 77.0000 0.0000 C 0 0 0 0 0 0 0 0 0
383
+ 25.0000 65.0000 0.0000 C 0 0 0 0 0 0 0 0 0
384
+ 34.0000 58.0000 0.0000 C 0 0 0 0 0 0 0 0 0
385
+ 27.0000 77.0000 0.0000 C 0 0 0 0 0 0 0 0 0
386
+ 44.0000 65.0000 0.0000 C 0 0 0 0 0 0 0 0 0
387
+ -38.0000 77.0000 0.0000 C 0 0 0 0 0 0 0 0 0
388
+ -48.0000 90.0000 0.0000 C 0 0 0 0 0 0 0 0 0
389
+ 40.0000 77.0000 0.0000 C 0 0 0 0 0 0 0 0 0
390
+ 50.0000 90.0000 0.0000 C 0 0 0 0 0 0 0 0 0
391
+ 65.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0
392
+ 80.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0
393
+ 3.0000 -42.0000 0.0000 C 0 0 0 0 0 0 0 0 0
394
+ 3.0000 -60.0000 0.0000 C 0 0 0 0 0 0 0 0 0
395
+ -61.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0
396
+ -79.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0
397
+ 1 2 2 0 0 0 0
398
+ 1 3 1 0 0 0 0
399
+ 1 4 1 0 0 0 0
400
+ 2 5 1 0 0 0 0
401
+ 2 6 1 0 0 0 0
402
+ 3 10 2 0 0 0 0
403
+ 3 7 1 0 0 0 0
404
+ 4 24 2 0 0 0 0
405
+ 4 21 1 0 0 0 0
406
+ 5 7 2 0 0 0 0
407
+ 5 8 1 0 0 0 0
408
+ 6 28 1 0 0 0 0
409
+ 6 25 2 0 0 0 0
410
+ 7 9 1 0 0 0 0
411
+ 8 11 2 0 0 0 0
412
+ 8 12 1 0 0 0 0
413
+ 9 16 2 0 0 0 0
414
+ 9 13 1 0 0 0 0
415
+ 10 20 1 0 0 0 0
416
+ 10 17 1 0 0 0 0
417
+ 11 13 1 0 0 0 0
418
+ 11 14 1 0 0 0 0
419
+ 12 30 2 0 0 0 0
420
+ 12 28 1 0 0 0 0
421
+ 13 15 2 0 0 0 0
422
+ 14 43 2 0 0 0 0
423
+ 14 30 1 0 0 0 0
424
+ 15 44 1 0 0 0 0
425
+ 15 18 1 0 0 0 0
426
+ 16 17 1 0 0 0 0
427
+ 16 18 1 0 0 0 0
428
+ 17 19 2 0 0 0 0
429
+ 18 47 2 0 0 0 0
430
+ 19 22 1 0 0 0 0
431
+ 19 48 1 0 0 0 0
432
+ 20 21 1 0 0 0 0
433
+ 20 22 2 0 0 0 0
434
+ 21 23 2 0 0 0 0
435
+ 22 31 1 0 0 0 0
436
+ 23 32 1 0 0 0 0
437
+ 23 26 1 0 0 0 0
438
+ 24 25 1 0 0 0 0
439
+ 24 26 1 0 0 0 0
440
+ 25 27 1 0 0 0 0
441
+ 26 35 2 0 0 0 0
442
+ 27 36 2 0 0 0 0
443
+ 27 29 1 0 0 0 0
444
+ 28 29 2 0 0 0 0
445
+ 29 39 1 0 0 0 0
446
+ 30 40 1 0 0 0 0
447
+ 31 32 2 0 0 0 0
448
+ 31 33 1 0 0 0 0
449
+ 32 34 1 0 0 0 0
450
+ 33 55 2 0 0 0 0
451
+ 33 50 1 0 0 0 0
452
+ 34 55 1 0 0 0 0
453
+ 34 37 2 0 0 0 0
454
+ 35 36 1 0 0 0 0
455
+ 35 37 1 0 0 0 0
456
+ 36 38 1 0 0 0 0
457
+ 37 57 1 0 0 0 0
458
+ 38 57 2 0 0 0 0
459
+ 38 41 1 0 0 0 0
460
+ 39 40 2 0 0 0 0
461
+ 39 41 1 0 0 0 0
462
+ 40 42 1 0 0 0 0
463
+ 41 59 2 0 0 0 0
464
+ 42 45 2 0 0 0 0
465
+ 42 59 1 0 0 0 0
466
+ 43 44 1 0 0 0 0
467
+ 43 45 1 0 0 0 0
468
+ 44 46 2 0 0 0 0
469
+ 45 51 1 0 0 0 0
470
+ 46 51 1 0 0 0 0
471
+ 46 49 1 0 0 0 0
472
+ 47 48 1 0 0 0 0
473
+ 47 49 1 0 0 0 0
474
+ 48 50 2 0 0 0 0
475
+ 49 53 2 0 0 0 0
476
+ 50 53 1 0 0 0 0
477
+ 51 52 2 0 0 0 0
478
+ 52 54 1 0 0 0 0
479
+ 52 60 1 0 0 0 0
480
+ 53 54 1 0 0 0 0
481
+ 54 56 2 0 0 0 0
482
+ 55 56 1 0 0 0 0
483
+ 56 58 1 0 0 0 0
484
+ 57 58 1 0 0 0 0
485
+ 58 60 2 0 0 0 0
486
+ 59 60 1 0 0 0 0
487
+ M END
488
+ > <Name>
489
+ C60
490
+
491
+ $$$$
492
+
493
+ -ISIS- 03070216492D
494
+
495
+ 60 90 0 0 0 0 0 0 0 0999 V2000
496
+ 6.8736 -10.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
497
+ 5.5792 -10.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
498
+ 7.2653 -8.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
499
+ 7.7806 -11.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
500
+ 5.1958 -8.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
501
+ 4.6778 -11.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
502
+ 6.2264 -7.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
503
+ 3.7681 -8.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
504
+ 6.2264 -6.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
505
+ 8.8153 -8.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
506
+ 3.7681 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
507
+ 2.7361 -9.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
508
+ 4.9361 -5.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
509
+ 2.3486 -6.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
510
+ 4.6778 -4.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
511
+ 7.6528 -5.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
512
+ 8.8153 -6.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
513
+ 7.7806 -4.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
514
+ 10.1097 -6.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
515
+ 9.7222 -9.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
516
+ 9.2069 -10.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
517
+ 11.1444 -8.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
518
+ 10.3694 -11.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
519
+ 7.0056 -12.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
520
+ 5.5792 -12.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
521
+ 7.7806 -13.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
522
+ 4.8042 -13.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
523
+ 3.2500 -10.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
524
+ 2.2181 -11.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
525
+ 1.3083 -8.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
526
+ 12.1792 -10.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
527
+ 11.7917 -11.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
528
+ 13.8653 -10.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
529
+ 13.2181 -12.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
530
+ 7.0056 -15.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
531
+ 5.5792 -15.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
532
+ 7.6528 -16.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
533
+ 5.0639 -16.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
534
+ 0.6639 -11.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
535
+ 0.2764 -10.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
536
+ -0.6333 -12.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
537
+ -1.4083 -10.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
538
+ 1.9569 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
539
+ 3.2500 -3.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
540
+ 0.5333 -3.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
541
+ 2.8625 -2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
542
+ 9.2069 -3.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
543
+ 10.3694 -4.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
544
+ 9.4625 -2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
545
+ 11.6639 -3.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
546
+ 1.0514 -2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
547
+ -0.2458 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
548
+ 11.1444 -2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
549
+ 12.4389 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
550
+ 14.3806 -11.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
551
+ 16.3222 -11.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
552
+ 6.3542 -17.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
553
+ 6.3542 -19.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
554
+ -1.9222 -11.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
555
+ -4.2514 -12.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
556
+ 1 2 2 0 0 0 0
557
+ 1 3 1 0 0 0 0
558
+ 1 4 1 0 0 0 0
559
+ 2 5 1 0 0 0 0
560
+ 2 6 1 0 0 0 0
561
+ 3 10 2 0 0 0 0
562
+ 3 7 1 0 0 0 0
563
+ 4 24 2 0 0 0 0
564
+ 4 21 1 0 0 0 0
565
+ 5 7 2 0 0 0 0
566
+ 5 8 1 0 0 0 0
567
+ 6 28 1 0 0 0 0
568
+ 6 25 2 0 0 0 0
569
+ 7 9 1 0 0 0 0
570
+ 8 11 2 0 0 0 0
571
+ 8 12 1 0 0 0 0
572
+ 9 16 2 0 0 0 0
573
+ 9 13 1 0 0 0 0
574
+ 10 20 1 0 0 0 0
575
+ 10 17 1 0 0 0 0
576
+ 11 13 1 0 0 0 0
577
+ 11 14 1 0 0 0 0
578
+ 12 30 2 0 0 0 0
579
+ 12 28 1 0 0 0 0
580
+ 13 15 2 0 0 0 0
581
+ 14 43 2 0 0 0 0
582
+ 14 30 1 0 0 0 0
583
+ 15 44 1 0 0 0 0
584
+ 15 18 1 0 0 0 0
585
+ 16 17 1 0 0 0 0
586
+ 16 18 1 0 0 0 0
587
+ 17 19 2 0 0 0 0
588
+ 18 47 2 0 0 0 0
589
+ 19 22 1 0 0 0 0
590
+ 19 48 1 0 0 0 0
591
+ 20 21 1 0 0 0 0
592
+ 20 22 2 0 0 0 0
593
+ 21 23 2 0 0 0 0
594
+ 22 31 1 0 0 0 0
595
+ 23 32 1 0 0 0 0
596
+ 23 26 1 0 0 0 0
597
+ 24 25 1 0 0 0 0
598
+ 24 26 1 0 0 0 0
599
+ 25 27 1 0 0 0 0
600
+ 26 35 2 0 0 0 0
601
+ 27 36 2 0 0 0 0
602
+ 27 29 1 0 0 0 0
603
+ 28 29 2 0 0 0 0
604
+ 29 39 1 0 0 0 0
605
+ 30 40 1 0 0 0 0
606
+ 31 32 2 0 0 0 0
607
+ 31 33 1 0 0 0 0
608
+ 32 34 1 0 0 0 0
609
+ 33 55 2 0 0 0 0
610
+ 33 50 1 0 0 0 0
611
+ 34 55 1 0 0 0 0
612
+ 34 37 2 0 0 0 0
613
+ 35 36 1 0 0 0 0
614
+ 35 37 1 0 0 0 0
615
+ 36 38 1 0 0 0 0
616
+ 37 57 1 0 0 0 0
617
+ 38 57 2 0 0 0 0
618
+ 38 41 1 0 0 0 0
619
+ 39 40 2 0 0 0 0
620
+ 39 41 1 0 0 0 0
621
+ 40 42 1 0 0 0 0
622
+ 41 59 2 0 0 0 0
623
+ 42 45 2 0 0 0 0
624
+ 42 59 1 0 0 0 0
625
+ 43 44 1 0 0 0 0
626
+ 43 45 1 0 0 0 0
627
+ 44 46 2 0 0 0 0
628
+ 45 51 1 0 0 0 0
629
+ 46 51 1 0 0 0 0
630
+ 46 49 1 0 0 0 0
631
+ 47 48 1 0 0 0 0
632
+ 47 49 1 0 0 0 0
633
+ 48 50 2 0 0 0 0
634
+ 49 53 2 0 0 0 0
635
+ 50 53 1 0 0 0 0
636
+ 51 52 2 0 0 0 0
637
+ 52 54 1 0 0 0 0
638
+ 52 60 1 0 0 0 0
639
+ 53 54 1 0 0 0 0
640
+ 54 56 2 0 0 0 0
641
+ 55 56 1 0 0 0 0
642
+ 56 58 1 0 0 0 0
643
+ 57 58 1 0 0 0 0
644
+ 58 60 2 0 0 0 0
645
+ 59 60 1 0 0 0 0
646
+ M END
647
+ > <Name>
648
+ C60
649
+
650
+ $$$$
651
+
652
+ ACD/Labs0709041100
653
+
654
+ 18 16 0 0 0 0 0 0 0 0 2 V2000
655
+ 7.2361 -14.7202 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
656
+ 9.8961 -13.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
657
+ 11.7558 -15.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
658
+ 14.1566 -13.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
659
+ 15.7458 -15.5204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
660
+ 18.1466 -14.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
661
+ 5.6356 -13.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
662
+ 6.1653 -16.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
663
+ 19.1723 -15.7008 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
664
+ 6.8191 -20.0064 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
665
+ 9.4791 -18.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
666
+ 11.3388 -20.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
667
+ 13.7396 -19.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
668
+ 15.3288 -20.8066 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
669
+ 17.7296 -19.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
670
+ 5.2186 -18.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
671
+ 5.7483 -21.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
672
+ 18.7553 -20.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
673
+ 2 1 2 0 0 0 0
674
+ 3 2 1 0 0 0 0
675
+ 4 3 2 0 0 0 0
676
+ 5 4 1 0 0 0 0
677
+ 6 5 2 0 0 0 0
678
+ 7 1 1 0 0 0 0
679
+ 8 1 1 0 0 0 0
680
+ 9 6 1 0 0 0 0
681
+ 11 10 2 0 0 0 0
682
+ 12 11 1 0 0 0 0
683
+ 13 12 2 0 0 0 0
684
+ 14 13 1 0 0 0 0
685
+ 15 14 1 0 0 0 0
686
+ 16 10 1 0 0 0 0
687
+ 17 10 1 0 0 0 0
688
+ 18 15 2 0 0 0 0
689
+ M CHG 4 1 1 9 -1 10 1 14 -1
690
+ M END
691
+ > <NAME>
692
+ cancel_charges
693
+
694
+ $$$$
695
+
696
+ -ISIS- 10150118152D
697
+
698
+ 8 6 0 0 0 0 0 0 0 0999 V2000
699
+ 4.2375 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
700
+ 5.1577 -1.0937 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
701
+ 3.3173 -1.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
702
+ 4.2375 -2.6875 0.0000 T 0 0 0 0 0 0 0 0 0 0 0 0
703
+ 7.4833 -1.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
704
+ 8.4035 -0.9062 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0
705
+ 6.5632 -0.9063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
706
+ 7.4833 -2.5000 0.0000 T 0 0 0 0 0 0 0 0 0 0 0 0
707
+ 1 4 1 0 0 0 0
708
+ 1 2 1 0 0 0 0
709
+ 5 6 1 0 0 0 0
710
+ 1 3 1 0 0 0 0
711
+ 5 7 1 0 0 0 0
712
+ 5 8 1 0 0 0 0
713
+ M ISO 1 6 2
714
+ M END
715
+ > <Name>
716
+ CH2DT
717
+
718
+ $$$$
719
+
720
+ -ISIS- 01040218282D
721
+
722
+ 30 24 0 0 0 0 0 0 0 0999 V2000
723
+ -0.8212 -1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
724
+ 0.4993 -1.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
725
+ 1.6963 -1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
726
+ -1.4822 0.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
727
+ 2.2623 -2.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
728
+ 5.5792 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
729
+ 6.6417 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
730
+ 7.7042 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
731
+ 8.7667 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
732
+ 5.0479 -0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
733
+ 9.2979 -0.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
734
+ -0.5403 -4.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
735
+ 0.7793 -4.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
736
+ 1.9769 -4.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
737
+ -1.2425 -3.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
738
+ 2.5809 -5.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
739
+ 5.5500 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
740
+ 6.6125 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
741
+ 7.6750 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
742
+ 8.7375 -2.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
743
+ 5.0187 -3.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
744
+ 9.2688 -3.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
745
+ -1.7250 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
746
+ -0.6625 2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
747
+ -0.1312 3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
748
+ -2.2563 3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
749
+ 2.8917 2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
750
+ 3.9542 2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
751
+ 4.4854 2.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
752
+ 2.3604 2.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
753
+ 13 14 2 0 0 0 0
754
+ 3 5 1 0 0 0 0
755
+ 12 15 1 1 0 0 0
756
+ 14 16 1 1 0 0 0
757
+ 6 7 2 0 0 0 0
758
+ 17 18 2 0 0 0 0
759
+ 18 19 2 0 0 0 0
760
+ 7 8 2 0 0 0 0
761
+ 19 20 2 0 0 0 0
762
+ 1 2 2 0 0 0 0
763
+ 17 21 1 1 0 0 0
764
+ 8 9 2 0 0 0 0
765
+ 20 22 1 6 0 0 0
766
+ 6 10 1 0 0 0 0
767
+ 23 24 2 0 0 0 0
768
+ 2 3 2 0 0 0 0
769
+ 24 25 1 6 0 0 0
770
+ 9 11 1 0 0 0 0
771
+ 23 26 1 6 0 0 0
772
+ 1 4 1 0 0 0 0
773
+ 27 28 2 0 0 0 0
774
+ 12 13 2 0 0 0 0
775
+ 28 29 1 1 0 0 0
776
+ 27 30 1 6 0 0 0
777
+ M END
778
+ > <Name>
779
+ cumulenes
780
+
781
+ $$$$
782
+
783
+ ACD/Labs0709041125
784
+
785
+ 16 20 0 0 0 0 0 0 0 0 1 V2000
786
+ 7.7462 -8.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
787
+ 10.8881 -8.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
788
+ 6.1871 -12.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
789
+ 6.1589 -15.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
790
+ 12.2998 -12.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
791
+ 12.0153 -15.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
792
+ 9.0612 -13.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
793
+ 9.0518 -17.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
794
+ 5.4826 -6.7300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
795
+ 13.1141 -6.7300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
796
+ 14.7484 -10.8204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
797
+ 15.1758 -15.5732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
798
+ 9.0518 -10.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
799
+ 9.0049 -19.6965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
800
+ 3.4209 -16.7707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
801
+ 3.1391 -12.8587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
802
+ 7 8 1 0 0 0 0
803
+ 3 7 1 1 0 0 0
804
+ 5 7 1 1 0 0 0
805
+ 4 8 1 1 0 0 0
806
+ 6 8 1 1 0 0 0
807
+ 1 9 1 6 0 0 0
808
+ 1 2 1 0 0 0 0
809
+ 2 10 1 6 0 0 0
810
+ 5 6 1 0 0 0 0
811
+ 5 11 1 0 0 0 0
812
+ 5 2 1 0 0 0 0
813
+ 6 12 1 0 0 0 0
814
+ 4 1 1 0 0 0 0
815
+ 7 13 1 1 0 0 0
816
+ 6 2 1 0 0 0 0
817
+ 8 14 1 1 0 0 0
818
+ 3 4 1 0 0 0 0
819
+ 4 15 1 0 0 0 0
820
+ 3 1 1 0 0 0 0
821
+ 3 16 1 0 0 0 0
822
+ M END
823
+ > <NAME>
824
+ cuneane
825
+
826
+ $$$$
827
+
828
+ ACD/Labs0709041130
829
+
830
+ 28 32 0 0 0 0 0 0 0 0 1 V2000
831
+ 10.9592 -8.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
832
+ 11.8557 -8.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
833
+ 8.7932 -9.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
834
+ 9.7080 -8.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
835
+ 10.9377 -10.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
836
+ 9.7242 -10.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
837
+ 10.9293 -9.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
838
+ 9.7158 -9.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
839
+ 10.9415 -6.9271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
840
+ 11.9934 -7.4531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
841
+ 12.4161 -9.6604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
842
+ 12.6979 -8.5051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
843
+ 7.9171 -8.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
844
+ 8.0626 -9.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
845
+ 9.7064 -7.0351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
846
+ 8.5839 -7.2089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
847
+ 8.5886 -10.2097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
848
+ 9.7205 -11.4356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
849
+ 11.9982 -10.2051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
850
+ 10.9368 -11.4215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
851
+ 17.2485 -7.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
852
+ 18.1450 -8.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
853
+ 15.0825 -8.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
854
+ 15.9973 -7.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
855
+ 17.2270 -9.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
856
+ 16.0135 -9.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
857
+ 17.2187 -8.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
858
+ 16.0051 -8.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
859
+ 1 9 1 0 0 0 0
860
+ 2 1 1 0 0 0 0
861
+ 1 10 1 0 0 0 0
862
+ 4 3 1 0 0 0 0
863
+ 2 11 1 0 0 0 0
864
+ 6 5 1 0 0 0 0
865
+ 2 12 1 0 0 0 0
866
+ 7 5 1 0 0 0 0
867
+ 3 13 1 0 0 0 0
868
+ 8 6 1 0 0 0 0
869
+ 3 14 1 0 0 0 0
870
+ 7 8 1 0 0 0 0
871
+ 4 15 1 0 0 0 0
872
+ 3 8 1 0 0 0 0
873
+ 4 16 1 0 0 0 0
874
+ 4 8 1 0 0 0 0
875
+ 6 17 1 0 0 0 0
876
+ 1 7 1 0 0 0 0
877
+ 6 18 1 0 0 0 0
878
+ 2 7 1 0 0 0 0
879
+ 5 19 1 0 0 0 0
880
+ 5 20 1 0 0 0 0
881
+ 22 21 1 0 0 0 0
882
+ 24 23 1 0 0 0 0
883
+ 26 25 1 0 0 0 0
884
+ 27 25 1 0 0 0 0
885
+ 28 26 1 0 0 0 0
886
+ 27 28 1 0 0 0 0
887
+ 23 28 1 0 0 0 0
888
+ 24 28 1 0 0 0 0
889
+ 21 27 1 0 0 0 0
890
+ 22 27 1 0 0 0 0
891
+ M END
892
+ > <NAME>
893
+ Dispiro2022octanes
894
+
895
+ $$$$
896
+
897
+ -ISIS- 01080217452D
898
+
899
+ 11 12 0 0 0 0 0 0 0 0999 V2000
900
+ 3.8747 -2.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
901
+ 3.8747 -1.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
902
+ 4.5771 -2.9115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
903
+ 3.1309 -2.9115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
904
+ 4.5771 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
905
+ 5.2382 -1.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
906
+ 4.5771 -0.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
907
+ 5.2382 -2.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
908
+ 6.0646 -1.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
909
+ 6.0646 -2.7462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
910
+ 6.5191 -2.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
911
+ 1 2 1 0 0 0 0
912
+ 1 3 2 0 0 0 0
913
+ 1 4 1 0 0 0 0
914
+ 2 5 1 0 0 0 0
915
+ 3 8 1 0 0 0 0
916
+ 5 6 1 0 0 0 0
917
+ 5 7 2 0 0 0 0
918
+ 6 8 2 0 0 0 0
919
+ 6 9 1 0 0 0 0
920
+ 8 10 1 0 0 0 0
921
+ 9 11 1 0 0 0 0
922
+ 10 11 2 0 0 0 0
923
+ M END
924
+ > <Name>
925
+ guanine
926
+
927
+ $$$$
928
+
929
+ -ISIS- 01150209192D
930
+
931
+ 11 12 0 0 0 0 0 0 0 0999 V2000
932
+ 3.8747 -2.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
933
+ 3.8747 -1.7132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
934
+ 4.5771 -2.9115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
935
+ 3.1309 -2.9115 0.0000 N 1 0 0 0 0 0 0 0 0 0 0 0
936
+ 4.5771 -1.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
937
+ 5.2382 -1.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
938
+ 4.5771 -0.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
939
+ 5.2382 -2.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
940
+ 6.0646 -1.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
941
+ 6.0646 -2.7462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
942
+ 6.5191 -2.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
943
+ 1 2 1 0 0 0 0
944
+ 1 3 2 0 0 0 0
945
+ 1 4 1 0 0 0 0
946
+ 2 5 1 0 0 0 0
947
+ 3 8 1 0 0 0 0
948
+ 5 6 1 0 0 0 0
949
+ 5 7 2 0 0 0 0
950
+ 6 8 2 0 0 0 0
951
+ 6 9 1 0 0 0 0
952
+ 8 10 1 0 0 0 0
953
+ 9 11 1 0 0 0 0
954
+ 10 11 2 0 0 0 0
955
+ M ISO 2 4 15 7 16
956
+ M END
957
+ > <Name>
958
+ guanineIsotope
959
+
960
+ $$$$
961
+
962
+ -ISIS- 01150209512D
963
+
964
+ 1 0 0 0 0 0 0 0 0 0999 V2000
965
+ -0.8167 -1.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
966
+ M END
967
+ > <Name>
968
+ H2O
969
+
970
+ $$$$
971
+ 145616
972
+ BBtclserve11129917482D 0 0.00000 0.00000108954
973
+ 17774-87-7
974
+ 53 56 0 0 0 0 0 0 0 0 1 V2000
975
+ 5.4641 2.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
976
+ 5.4641 3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
977
+ 6.3301 3.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
978
+ 4.5981 3.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
979
+ 7.1962 3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
980
+ 6.3301 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
981
+ 3.7321 3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
982
+ 4.5981 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
983
+ 8.0622 3.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
984
+ 7.4041 2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
985
+ 5.4641 5.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
986
+ 7.1961 5.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
987
+ 2.8660 3.8182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
988
+ 3.6750 -1.5895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
989
+ 8.8053 3.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
990
+ 8.0622 4.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
991
+ 6.7349 1.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
992
+ 8.3986 2.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
993
+ 5.4641 6.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
994
+ 7.1961 6.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
995
+ 2.0000 3.3182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
996
+ 3.8315 -2.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
997
+ 8.9282 5.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
998
+ 7.9919 1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
999
+ 9.3322 1.8772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1000
+ 2.8726 -2.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1001
+ 4.2382 -3.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1002
+ 10.1412 1.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1003
+ 3.3856 -4.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1004
+ 4.8675 -4.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1005
+ 10.7705 0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1006
+ 5.6765 -4.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1007
+ 11.1773 -0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1008
+ 6.6101 -5.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1009
+ 12.1361 -0.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1010
+ 11.3337 -1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1011
+ 7.6046 -5.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1012
+ 12.3695 0.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1013
+ 12.3333 -1.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1014
+ 11.2292 -2.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1015
+ 7.6308 -6.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1016
+ 8.5923 -5.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1017
+ 12.2015 -2.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1018
+ 10.8708 -3.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1019
+ 8.8764 -6.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1020
+ 9.5059 -4.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1021
+ 12.8899 -1.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1022
+ 11.7496 -3.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1023
+ 10.2830 -4.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1024
+ 10.0284 -5.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1025
+ 13.8623 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1026
+ 12.6059 -0.9327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1027
+ 11.0084 -4.8144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1028
+ 1 2 1 0 0 0 0
1029
+ 2 3 2 0 0 0 0
1030
+ 2 4 1 0 0 0 0
1031
+ 3 5 1 0 0 0 0
1032
+ 3 6 1 0 0 0 0
1033
+ 4 7 1 0 0 0 0
1034
+ 4 8 2 0 0 0 0
1035
+ 5 9 2 0 0 0 0
1036
+ 5 10 1 0 0 0 0
1037
+ 6 11 2 0 0 0 0
1038
+ 6 12 1 0 0 0 0
1039
+ 7 13 2 0 0 0 0
1040
+ 8 14 1 0 0 0 0
1041
+ 9 15 1 0 0 0 0
1042
+ 9 16 1 0 0 0 0
1043
+ 10 17 2 0 0 0 0
1044
+ 10 18 1 0 0 0 0
1045
+ 11 19 1 0 0 0 0
1046
+ 12 20 1 0 0 0 0
1047
+ 13 21 1 0 0 0 0
1048
+ 14 22 1 0 0 0 0
1049
+ 16 23 1 0 0 0 0
1050
+ 18 24 1 0 0 0 0
1051
+ 18 25 1 0 0 0 0
1052
+ 22 26 2 0 0 0 0
1053
+ 22 27 1 0 0 0 0
1054
+ 25 28 1 0 0 0 0
1055
+ 27 29 1 0 0 0 0
1056
+ 27 30 2 0 0 0 0
1057
+ 28 31 2 0 0 0 0
1058
+ 30 32 1 0 0 0 0
1059
+ 31 33 1 0 0 0 0
1060
+ 32 34 2 0 0 0 0
1061
+ 33 35 1 0 0 0 0
1062
+ 33 36 1 0 0 0 0
1063
+ 34 37 1 0 0 0 0
1064
+ 35 38 1 0 0 0 0
1065
+ 36 39 1 0 0 0 0
1066
+ 36 40 1 0 0 0 0
1067
+ 37 41 1 0 0 0 0
1068
+ 37 42 1 0 0 0 0
1069
+ 40 43 1 0 0 0 0
1070
+ 40 44 1 0 0 0 0
1071
+ 42 45 1 0 0 0 0
1072
+ 42 46 1 0 0 0 0
1073
+ 43 47 1 0 0 0 0
1074
+ 44 48 1 0 0 0 0
1075
+ 44 49 1 0 0 0 0
1076
+ 46 50 1 0 0 0 0
1077
+ 47 51 1 0 0 0 0
1078
+ 47 52 2 0 0 0 0
1079
+ 49 53 1 0 0 0 0
1080
+ 8 11 1 0 0 0 0
1081
+ 12 16 2 0 0 0 0
1082
+ 15 18 1 0 0 0 0
1083
+ 46 49 1 0 0 0 0
1084
+ M END
1085
+ > <NSC>
1086
+ 145616
1087
+
1088
+ > <CAS_RN>
1089
+ 17774-87-7
1090
+
1091
+ > <Name>
1092
+ NCI#145616-bigCycle
1093
+
1094
+ $$$$
1095
+ 4
1096
+ BBtclserve11129916382D 0 0.00000 0.00000 4
1097
+ 121-66-4
1098
+ 9 9 0 0 0 0 0 0 0 0 2 V2000
1099
+ 3.0878 1.4239 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
1100
+ 3.9538 1.9239 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1101
+ 2.2218 1.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1102
+ 3.0878 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1103
+ 2.2788 -0.1639 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1104
+ 3.8968 -0.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1105
+ 2.5878 -1.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1106
+ 3.5878 -1.1149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1107
+ 2.0000 -1.9239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1108
+ 1 2 1 0 0 0 0
1109
+ 1 3 2 0 0 0 0
1110
+ 1 4 1 0 0 0 0
1111
+ 4 5 1 0 0 0 0
1112
+ 4 6 2 0 0 0 0
1113
+ 5 7 1 0 0 0 0
1114
+ 6 8 1 0 0 0 0
1115
+ 7 9 2 0 0 0 0
1116
+ 7 8 1 0 0 0 0
1117
+ M CHG 2 1 1 2 -1
1118
+ M END
1119
+ > <NSC>
1120
+ 4
1121
+
1122
+ > <CAS_RN>
1123
+ 121-66-4
1124
+
1125
+ > <Name>
1126
+ NSC#4-nitro
1127
+
1128
+ $$$$
1129
+ 80269
1130
+ BBtclserve11129917162D 0 0.00000 0.00000 63962
1131
+ 33250-29-2
1132
+ 9 10 0 0 0 0 0 0 0 0 2 V2000
1133
+ 6.0777 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1134
+ 5.0777 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1135
+ 4.4899 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1136
+ 4.4899 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1137
+ 3.5388 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1138
+ 3.5388 -0.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
1139
+ 2.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1140
+ 2.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1141
+ 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1142
+ 1 2 1 0 0 0 0
1143
+ 2 3 1 0 0 0 0
1144
+ 2 4 1 0 0 0 0
1145
+ 3 5 1 0 0 0 0
1146
+ 4 6 1 0 0 0 0
1147
+ 5 7 1 0 0 0 0
1148
+ 6 8 2 0 0 0 0
1149
+ 7 9 2 0 0 0 0
1150
+ 5 6 1 0 0 0 0
1151
+ 8 9 1 0 0 0 0
1152
+ M CHG 1 6 1
1153
+ M END
1154
+ > <NSC>
1155
+ 80269
1156
+
1157
+ > <CAS_RN>
1158
+ 33250-29-2
1159
+
1160
+ > <Name>
1161
+ NSC#80269
1162
+
1163
+ $$$$
1164
+ 80296
1165
+ BBtclserve11129917162D 0 0.00000 0.00000 63986
1166
+ 3210-48-8
1167
+ 16 17 0 0 0 0 0 0 0 0 2 V2000
1168
+ 5.4641 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1169
+ 4.5981 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1170
+ 5.4641 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1171
+ 4.5981 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1172
+ 3.7320 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1173
+ 6.3301 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1174
+ 4.5981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1175
+ 6.3301 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1176
+ 7.2812 -0.4410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1177
+ 3.7320 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1178
+ 4.5981 -1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1179
+ 5.4641 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1180
+ 7.2812 -2.0590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1181
+ 7.8690 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1182
+ 2.8660 -0.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
1183
+ 2.0000 -1.2500 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
1184
+ 1 2 1 0 0 0 0
1185
+ 1 3 1 0 0 0 0
1186
+ 2 4 1 0 0 0 0
1187
+ 2 5 2 0 0 0 0
1188
+ 3 6 1 0 0 0 0
1189
+ 3 7 2 0 0 0 0
1190
+ 6 8 1 0 0 0 0
1191
+ 6 9 2 0 0 0 0
1192
+ 7 10 1 0 0 0 0
1193
+ 7 11 1 0 0 0 0
1194
+ 8 12 1 0 0 0 0
1195
+ 8 13 1 0 0 0 0
1196
+ 9 14 1 0 0 0 0
1197
+ 10 15 2 0 0 0 0
1198
+ 15 16 2 0 0 0 0
1199
+ 11 12 2 0 0 0 0
1200
+ 13 14 2 0 0 0 0
1201
+ M CHG 2 15 1 16 -1
1202
+ M END
1203
+ > <NSC>
1204
+ 80296
1205
+
1206
+ > <CAS_RN>
1207
+ 3210-48-8
1208
+
1209
+ > <Name>
1210
+ NSC#80296-N3
1211
+
1212
+ $$$$
1213
+ 11
1214
+ ROtclserve11150008142D 0 0.00000 0.00000 24
1215
+
1216
+ 38 38 0 0 0 0 0 0 0 0 1 V2000
1217
+ 4.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1218
+ 4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1219
+ 5.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1220
+ 3.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1221
+ 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1222
+ 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1223
+ 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1224
+ 4.5981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1225
+ 4.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1226
+ 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1227
+ 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1228
+ 3.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1229
+ 5.5981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1230
+ 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1231
+ 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1232
+ 6.3301 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1233
+ 5.2181 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1234
+ 4.5981 3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1235
+ 3.9781 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1236
+ 5.5981 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1237
+ 6.2181 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1238
+ 5.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1239
+ 3.5981 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1240
+ 2.9781 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1241
+ 3.5981 1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1242
+ 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1243
+ 3.9781 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1244
+ 4.5981 -3.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1245
+ 5.2181 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1246
+ 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1247
+ 3.5981 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1248
+ 2.9781 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1249
+ 3.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1250
+ 5.5981 -2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1251
+ 6.2181 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1252
+ 5.5981 -1.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1253
+ 6.0010 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1254
+ 6.8671 -0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1255
+ 1 2 1 0 0 0 0
1256
+ 2 3 1 0 0 0 0
1257
+ 2 4 1 0 0 0 0
1258
+ 2 5 1 0 0 0 0
1259
+ 5 6 2 0 0 0 0
1260
+ 6 7 1 0 0 0 0
1261
+ 8 9 1 0 0 0 0
1262
+ 9 10 1 0 0 0 0
1263
+ 10 11 2 0 0 0 0
1264
+ 6 11 1 0 0 0 0
1265
+ 9 12 1 0 0 0 0
1266
+ 9 13 1 0 0 0 0
1267
+ 10 14 1 0 0 0 0
1268
+ 14 15 2 0 0 0 0
1269
+ 5 15 1 0 0 0 0
1270
+ 14 16 1 0 0 0 0
1271
+ 1 17 1 0 0 0 0
1272
+ 1 18 1 0 0 0 0
1273
+ 1 19 1 0 0 0 0
1274
+ 3 20 1 0 0 0 0
1275
+ 3 21 1 0 0 0 0
1276
+ 3 22 1 0 0 0 0
1277
+ 4 23 1 0 0 0 0
1278
+ 4 24 1 0 0 0 0
1279
+ 4 25 1 0 0 0 0
1280
+ 7 26 1 0 0 0 0
1281
+ 8 27 1 0 0 0 0
1282
+ 8 28 1 0 0 0 0
1283
+ 8 29 1 0 0 0 0
1284
+ 11 30 1 0 0 0 0
1285
+ 12 31 1 0 0 0 0
1286
+ 12 32 1 0 0 0 0
1287
+ 12 33 1 0 0 0 0
1288
+ 13 34 1 0 0 0 0
1289
+ 13 35 1 0 0 0 0
1290
+ 13 36 1 0 0 0 0
1291
+ 15 37 1 0 0 0 0
1292
+ 16 38 1 0 0 0 0
1293
+ M END
1294
+ > <NSC>
1295
+ 11
1296
+
1297
+ > <CAS_RN>
1298
+ 88-58-4
1299
+
1300
+ > <SMILES>
1301
+ CC(C)(C)C1=C(O)C=C(C(=C1)O)C(C)(C)C
1302
+
1303
+ > <HASH>
1304
+ 630160899ba6ea50
1305
+
1306
+ > <Name>
1307
+ NSC-11-substBenzene
1308
+
1309
+ $$$$
1310
+ 206190
1311
+ ROtclserve11150012092D 0 0.00000 0.000001291030
1312
+
1313
+ 36 35 0 0 0 0 0 0 0 0 1 V2000
1314
+ 8.9282 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1315
+ 8.0622 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1316
+ 8.0622 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1317
+ 11.5263 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1318
+ 10.6603 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1319
+ 9.7942 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1320
+ 13.2583 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1321
+ 12.3923 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1322
+ 14.1244 0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1323
+ 13.2583 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1324
+ 11.5263 -1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1325
+ 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1326
+ 7.1962 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1327
+ 6.3301 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1328
+ 5.4641 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1329
+ 3.7321 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1330
+ 4.5981 -0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1331
+ 2.8660 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1332
+ 3.7321 1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1333
+ 5.4641 1.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1334
+ 7.4422 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1335
+ 8.0622 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1336
+ 8.6822 -1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1337
+ 10.6603 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1338
+ 12.3923 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1339
+ 14.6613 -0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1340
+ 13.7953 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1341
+ 10.9893 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1342
+ 9.5482 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1343
+ 8.9282 1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1344
+ 8.3082 1.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1345
+ 6.3301 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1346
+ 4.5981 -0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1347
+ 2.3291 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1348
+ 3.1951 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1349
+ 4.9272 1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1350
+ 1 2 1 0 0 0 0
1351
+ 2 3 1 0 0 0 0
1352
+ 4 5 1 0 0 0 0
1353
+ 5 6 1 0 0 0 0
1354
+ 1 6 2 0 0 0 0
1355
+ 7 8 1 0 0 0 0
1356
+ 4 8 1 0 0 0 0
1357
+ 7 9 1 0 0 0 0
1358
+ 7 10 1 0 0 0 0
1359
+ 4 11 2 0 0 0 0
1360
+ 1 12 1 0 0 0 0
1361
+ 2 13 2 0 0 0 0
1362
+ 13 14 1 0 0 0 0
1363
+ 14 15 1 0 0 0 0
1364
+ 16 17 1 0 0 0 0
1365
+ 15 17 1 0 0 0 0
1366
+ 16 18 1 0 0 0 0
1367
+ 16 19 1 0 0 0 0
1368
+ 15 20 2 0 0 0 0
1369
+ 3 21 1 0 0 0 0
1370
+ 3 22 1 0 0 0 0
1371
+ 3 23 1 0 0 0 0
1372
+ 5 24 1 0 0 0 0
1373
+ 8 25 1 0 0 0 0
1374
+ 9 26 1 0 0 0 0
1375
+ 10 27 1 0 0 0 0
1376
+ 11 28 1 0 0 0 0
1377
+ 12 29 1 0 0 0 0
1378
+ 12 30 1 0 0 0 0
1379
+ 12 31 1 0 0 0 0
1380
+ 14 32 1 0 0 0 0
1381
+ 17 33 1 0 0 0 0
1382
+ 18 34 1 0 0 0 0
1383
+ 19 35 1 0 0 0 0
1384
+ 20 36 1 0 0 0 0
1385
+ M END
1386
+ > <NSC>
1387
+ 206190
1388
+
1389
+ > <SMILES>
1390
+ CC(=NNC(=N)NN(O)O)C(C)=NNC(=N)NN(O)O
1391
+
1392
+ > <HASH>
1393
+ 85c5697a5ee8f552
1394
+
1395
+ > <Name>
1396
+ NSC-206190
1397
+
1398
+ $$$$
1399
+ 3090
1400
+ ROtclserve11150008172D 0 0.00000 0.00000 25088
1401
+
1402
+ 58 60 0 0 0 0 0 0 0 0 2 V2000
1403
+ 5.4641 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1404
+ 6.3301 -3.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1405
+ 6.3301 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1406
+ 7.1962 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1407
+ 7.1962 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1408
+ 6.3301 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1409
+ 6.3301 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1410
+ 9.7942 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1411
+ 9.7942 2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1412
+ 8.9282 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1413
+ 8.0622 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1414
+ 7.1962 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1415
+ 7.1962 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1416
+ 10.6603 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1417
+ 8.9282 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1418
+ 8.0622 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1419
+ 5.4641 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1420
+ 4.5981 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1421
+ 3.7321 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1422
+ 3.7321 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1423
+ 2.8660 2.7500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
1424
+ 2.8660 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1425
+ 2.0000 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1426
+ 4.5981 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1427
+ 5.4641 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1428
+ 5.4641 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1429
+ 5.4641 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1430
+ 7.1962 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1431
+ 5.1541 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1432
+ 4.9272 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1433
+ 5.7741 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1434
+ 7.7331 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1435
+ 7.7331 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1436
+ 10.4142 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1437
+ 9.7942 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1438
+ 9.1742 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1439
+ 8.0622 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1440
+ 6.6592 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1441
+ 10.3503 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1442
+ 11.1972 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1443
+ 10.9703 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1444
+ 9.4651 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1445
+ 8.0622 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1446
+ 4.5981 0.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1447
+ 3.1951 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1448
+ 3.4860 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1449
+ 2.8660 4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1450
+ 2.2460 3.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1451
+ 1.6900 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1452
+ 1.4631 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1453
+ 2.3100 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1454
+ 4.5981 3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1455
+ 6.0010 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1456
+ 4.9272 -0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1457
+ 4.9272 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1458
+ 6.8862 -4.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1459
+ 7.7331 -4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1460
+ 7.5062 -3.2131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1461
+ 1 2 1 0 0 0 0
1462
+ 2 3 1 0 0 0 0
1463
+ 3 4 2 0 0 0 0
1464
+ 4 5 1 0 0 0 0
1465
+ 5 6 2 0 0 0 0
1466
+ 6 7 1 0 0 0 0
1467
+ 8 9 1 0 0 0 0
1468
+ 9 10 1 0 0 0 0
1469
+ 10 11 2 0 0 0 0
1470
+ 11 12 1 0 0 0 0
1471
+ 12 13 2 0 0 0 0
1472
+ 7 13 1 0 0 0 0
1473
+ 9 14 1 0 0 0 0
1474
+ 10 15 1 0 0 0 0
1475
+ 15 16 2 0 0 0 0
1476
+ 13 16 1 0 0 0 0
1477
+ 7 17 2 0 0 0 0
1478
+ 17 18 1 0 0 0 0
1479
+ 18 19 2 0 0 0 0
1480
+ 19 20 1 0 0 0 0
1481
+ 20 21 2 0 0 0 0
1482
+ 21 22 1 0 0 0 0
1483
+ 21 23 1 0 0 0 0
1484
+ 20 24 1 0 0 0 0
1485
+ 24 25 2 0 0 0 0
1486
+ 17 25 1 0 0 0 0
1487
+ 6 26 1 0 0 0 0
1488
+ 26 27 2 0 0 0 0
1489
+ 3 27 1 0 0 0 0
1490
+ 2 28 1 0 0 0 0
1491
+ 1 29 1 0 0 0 0
1492
+ 1 30 1 0 0 0 0
1493
+ 1 31 1 0 0 0 0
1494
+ 4 32 1 0 0 0 0
1495
+ 5 33 1 0 0 0 0
1496
+ 8 34 1 0 0 0 0
1497
+ 8 35 1 0 0 0 0
1498
+ 8 36 1 0 0 0 0
1499
+ 11 37 1 0 0 0 0
1500
+ 12 38 1 0 0 0 0
1501
+ 14 39 1 0 0 0 0
1502
+ 14 40 1 0 0 0 0
1503
+ 14 41 1 0 0 0 0
1504
+ 15 42 1 0 0 0 0
1505
+ 16 43 1 0 0 0 0
1506
+ 18 44 1 0 0 0 0
1507
+ 19 45 1 0 0 0 0
1508
+ 22 46 1 0 0 0 0
1509
+ 22 47 1 0 0 0 0
1510
+ 22 48 1 0 0 0 0
1511
+ 23 49 1 0 0 0 0
1512
+ 23 50 1 0 0 0 0
1513
+ 23 51 1 0 0 0 0
1514
+ 24 52 1 0 0 0 0
1515
+ 25 53 1 0 0 0 0
1516
+ 26 54 1 0 0 0 0
1517
+ 27 55 1 0 0 0 0
1518
+ 28 56 1 0 0 0 0
1519
+ 28 57 1 0 0 0 0
1520
+ 28 58 1 0 0 0 0
1521
+ M CHG 1 21 1
1522
+ M END
1523
+ > <NSC>
1524
+ 3090
1525
+
1526
+ > <CAS_RN>
1527
+ 548-62-9
1528
+
1529
+ > <SMILES>
1530
+ CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)=C3C=CC(C=C3)=[N+](C)C
1531
+
1532
+ > <HASH>
1533
+ c54777364692919c
1534
+
1535
+ > <Name>
1536
+ NSC-3090-bigSym
1537
+
1538
+ $$$$
1539
+ 39
1540
+ rtcorina 08199617233D
1541
+ Corina 1.7 0002 26.07.1996
1542
+ 29 30
1543
+ -0.0187 1.5258 0.0104 C 0 0 0
1544
+ 0.0021 -0.0041 0.0020 C 0 0 0
1545
+ 1.3220 2.0204 0.0003 O 0 0 0
1546
+ -0.7475 2.0250 -1.2105 C 0 0 0
1547
+ 0.7309 -0.5033 1.2229 C 0 0 0
1548
+ -0.4041 3.2405 -1.7715 C 0 0 0
1549
+ -1.7560 1.2644 -1.7727 C 0 0 0
1550
+ 0.0344 -0.7495 2.3910 C 0 0 0
1551
+ 2.0955 -0.7203 1.1728 C 0 0 0
1552
+ -1.0728 3.6985 -2.8916 C 0 0 0
1553
+ -2.4245 1.7223 -2.8924 C 0 0 0
1554
+ 0.7031 -1.2075 3.5111 C 0 0 0
1555
+ 2.7639 -1.1782 2.2925 C 0 0 0
1556
+ -2.0845 2.9407 -3.4505 C 0 0 0
1557
+ 2.0680 -1.4195 3.4626 C 0 0 0
1558
+ -0.5289 1.8773 0.9072 H 0 0 0
1559
+ -1.0205 -0.3814 0.0098 H 0 0 0
1560
+ 0.5123 -0.3556 -0.8948 H 0 0 0
1561
+ 1.7367 1.6872 -0.8072 H 0 0 0
1562
+ 0.3865 3.8327 -1.3347 H 0 0 0
1563
+ -2.0212 0.3124 -1.3371 H 0 0 0
1564
+ -1.0321 -0.5839 2.4290 H 0 0 0
1565
+ 2.6389 -0.5325 0.2586 H 0 0 0
1566
+ -0.8049 4.6487 -3.3295 H 0 0 0
1567
+ -3.2120 1.1280 -3.3318 H 0 0 0
1568
+ 0.1590 -1.3992 4.4241 H 0 0 0
1569
+ 3.8298 -1.3481 2.2533 H 0 0 0
1570
+ -2.6071 3.2986 -4.3252 H 0 0 0
1571
+ 2.5905 -1.7769 4.3377 H 0 0 0
1572
+ 1 2 1 0
1573
+ 1 3 1 0
1574
+ 1 4 1 0
1575
+ 1 16 1 0
1576
+ 2 5 1 0
1577
+ 2 17 1 0
1578
+ 2 18 1 0
1579
+ 3 19 1 0
1580
+ 4 6 2 0
1581
+ 4 7 1 0
1582
+ 5 8 2 0
1583
+ 5 9 1 0
1584
+ 6 10 1 0
1585
+ 6 20 1 0
1586
+ 7 11 2 0
1587
+ 7 21 1 0
1588
+ 8 12 1 0
1589
+ 8 22 1 0
1590
+ 9 13 2 0
1591
+ 9 23 1 0
1592
+ 10 14 2 0
1593
+ 10 24 1 0
1594
+ 11 14 1 0
1595
+ 11 25 1 0
1596
+ 12 15 2 0
1597
+ 12 26 1 0
1598
+ 13 15 1 0
1599
+ 13 27 1 0
1600
+ 14 28 1 0
1601
+ 15 29 1 0
1602
+ > <NSC>
1603
+ 39
1604
+
1605
+ > <CAS_RN>
1606
+ 614-29-9
1607
+
1608
+ > <Name>
1609
+ NSC-39-biBenzyl
1610
+
1611
+ $$$$
1612
+ 5063
1613
+ BBtclserve11129916412D 0 0.00000 0.00000 4997
1614
+ 10329-15-4
1615
+ 36 38 0 0 0 0 0 0 0 0 1 V2000
1616
+ 2.8660 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1617
+ 3.7321 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1618
+ 2.8660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1619
+ 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1620
+ 2.0000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1621
+ 3.7321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1622
+ 4.5981 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1623
+ 2.8660 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1624
+ 2.0000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1625
+ 3.7321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1626
+ 4.5981 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1627
+ 2.8660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1628
+ 5.4641 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1629
+ 5.4641 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1630
+ 6.3301 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1631
+ 6.3302 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1632
+ 7.1962 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1633
+ 7.1962 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1634
+ 10.0622 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1635
+ 10.9282 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1636
+ 10.0622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1637
+ 10.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1638
+ 9.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1639
+ 10.9282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1640
+ 11.7943 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1641
+ 10.0622 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1642
+ 9.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1643
+ 10.9282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1644
+ 11.7943 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1645
+ 10.0622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1646
+ 12.6603 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1647
+ 12.6603 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1648
+ 13.5263 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1649
+ 13.5263 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1650
+ 14.3924 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1651
+ 14.3924 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1652
+ 1 2 1 0 0 0 0
1653
+ 1 3 1 0 0 0 0
1654
+ 2 4 1 0 0 0 0
1655
+ 3 5 2 0 0 0 0
1656
+ 3 6 1 0 0 0 0
1657
+ 4 7 1 0 0 0 0
1658
+ 4 8 2 0 0 0 0
1659
+ 5 9 1 0 0 0 0
1660
+ 6 10 2 0 0 0 0
1661
+ 7 11 1 0 0 0 0
1662
+ 9 12 2 0 0 0 0
1663
+ 11 13 1 0 0 0 0
1664
+ 13 14 2 0 0 0 0
1665
+ 13 15 1 0 0 0 0
1666
+ 14 16 1 0 0 0 0
1667
+ 15 17 2 0 0 0 0
1668
+ 16 18 2 0 0 0 0
1669
+ 19 20 1 0 0 0 0
1670
+ 19 21 1 0 0 0 0
1671
+ 20 22 1 0 0 0 0
1672
+ 21 23 2 0 0 0 0
1673
+ 21 24 1 0 0 0 0
1674
+ 22 25 1 0 0 0 0
1675
+ 22 26 2 0 0 0 0
1676
+ 23 27 1 0 0 0 0
1677
+ 24 28 2 0 0 0 0
1678
+ 25 29 2 0 0 0 0
1679
+ 27 30 2 0 0 0 0
1680
+ 29 31 1 0 0 0 0
1681
+ 31 32 2 0 0 0 0
1682
+ 31 33 1 0 0 0 0
1683
+ 32 34 1 0 0 0 0
1684
+ 33 35 2 0 0 0 0
1685
+ 34 36 2 0 0 0 0
1686
+ 10 12 1 0 0 0 0
1687
+ 17 18 1 0 0 0 0
1688
+ 28 30 1 0 0 0 0
1689
+ 35 36 1 0 0 0 0
1690
+ M END
1691
+ > <NSC>
1692
+ 5063
1693
+
1694
+ > <CAS_RN>
1695
+ 10329-15-4
1696
+
1697
+ > <NCI_AIDS_Antiviral_Screen_EC50>
1698
+ 2.00E-04 M > 2.00E-04 4
1699
+
1700
+ > <NCI_AIDS_Antiviral_Screen_IC50>
1701
+ 2.00E-04 M = 3.21E-05 4
1702
+
1703
+ > <NCI_AIDS_Antiviral_Screen_Conclusion>
1704
+ CI
1705
+
1706
+ > <Name>
1707
+ NSC-5063-2taut
1708
+
1709
+ $$$$
1710
+ 5
1711
+ ROtclserve11150008142D 0 0.00000 0.00000 7
1712
+
1713
+ 26 28 0 0 0 0 0 0 0 0 1 V2000
1714
+ 6.3465 2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1715
+ 6.3580 1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1716
+ 5.4641 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1717
+ 5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1718
+ 6.3580 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1719
+ 6.3465 -2.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1720
+ 7.2641 -0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1721
+ 7.2641 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1722
+ 8.1953 1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1723
+ 9.1391 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1724
+ 9.1391 -0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1725
+ 8.1953 -1.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1726
+ 4.5981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1727
+ 3.7321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1728
+ 3.7321 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1729
+ 4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1730
+ 2.8660 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1731
+ 8.1881 1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1732
+ 9.6748 0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1733
+ 9.6748 -0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1734
+ 8.1881 -1.6977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1735
+ 4.5981 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1736
+ 3.1951 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1737
+ 4.5981 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1738
+ 2.3291 0.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1739
+ 2.8660 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1740
+ 1 2 2 0 0 0 0
1741
+ 2 3 1 0 0 0 0
1742
+ 3 4 2 0 0 0 0
1743
+ 4 5 1 0 0 0 0
1744
+ 5 6 2 0 0 0 0
1745
+ 5 7 1 0 0 0 0
1746
+ 7 8 2 0 0 0 0
1747
+ 2 8 1 0 0 0 0
1748
+ 8 9 1 0 0 0 0
1749
+ 9 10 2 0 0 0 0
1750
+ 10 11 1 0 0 0 0
1751
+ 11 12 2 0 0 0 0
1752
+ 7 12 1 0 0 0 0
1753
+ 4 13 1 0 0 0 0
1754
+ 13 14 2 0 0 0 0
1755
+ 14 15 1 0 0 0 0
1756
+ 15 16 2 0 0 0 0
1757
+ 3 16 1 0 0 0 0
1758
+ 15 17 1 0 0 0 0
1759
+ 9 18 1 0 0 0 0
1760
+ 10 19 1 0 0 0 0
1761
+ 11 20 1 0 0 0 0
1762
+ 12 21 1 0 0 0 0
1763
+ 13 22 1 0 0 0 0
1764
+ 14 23 1 0 0 0 0
1765
+ 16 24 1 0 0 0 0
1766
+ 17 25 1 0 0 0 0
1767
+ 17 26 1 0 0 0 0
1768
+ M END
1769
+ > <NSC>
1770
+ 5
1771
+
1772
+ > <CAS_RN>
1773
+ 117-79-3
1774
+
1775
+ > <SMILES>
1776
+ NC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O
1777
+
1778
+ > <HASH>
1779
+ 869cffcef7872e8d
1780
+
1781
+ > <Name>
1782
+ NSC-5Anthra
1783
+
1784
+ $$$$
1785
+
1786
+ ACD/Labs0709041010
1787
+
1788
+ 22 24 0 0 0 0 0 0 0 0 1 V2000
1789
+ 9.2912 -9.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1790
+ 5.8009 -6.9967 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1791
+ 7.7063 -7.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1792
+ 5.8986 -9.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1793
+ 9.1531 -6.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1794
+ 10.5689 -7.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1795
+ 11.7408 -6.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1796
+ 11.8789 -9.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1797
+ 13.3257 -7.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1798
+ 15.1335 -6.5716 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1799
+ 15.2311 -8.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1800
+ 9.6519 -14.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1801
+ 6.1616 -12.3280 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1802
+ 8.0670 -13.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1803
+ 6.2593 -14.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1804
+ 9.5138 -11.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1805
+ 10.9296 -13.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1806
+ 12.1015 -11.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1807
+ 12.2396 -14.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1808
+ 13.6864 -13.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1809
+ 15.4941 -11.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1810
+ 15.5918 -14.0466 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1811
+ 3 2 1 0 0 0 0
1812
+ 3 4 1 1 0 0 0
1813
+ 1 3 1 0 0 0 0
1814
+ 5 3 1 0 0 0 0
1815
+ 6 1 1 0 0 0 0
1816
+ 5 6 1 0 0 0 0
1817
+ 7 6 1 0 0 0 0
1818
+ 6 8 1 1 0 0 0
1819
+ 9 7 1 0 0 0 0
1820
+ 8 9 1 0 0 0 0
1821
+ 10 9 1 0 0 0 0
1822
+ 9 11 1 1 0 0 0
1823
+ 14 13 1 0 0 0 0
1824
+ 14 15 1 1 0 0 0
1825
+ 12 14 1 0 0 0 0
1826
+ 16 14 1 0 0 0 0
1827
+ 17 12 1 0 0 0 0
1828
+ 16 17 1 0 0 0 0
1829
+ 18 17 1 0 0 0 0
1830
+ 17 19 1 1 0 0 0
1831
+ 20 18 1 0 0 0 0
1832
+ 19 20 1 0 0 0 0
1833
+ 21 20 1 0 0 0 0
1834
+ 20 22 1 1 0 0 0
1835
+ M END
1836
+ > <NAME>
1837
+ spiro
1838
+
1839
+ $$$$
1840
+
1841
+ -ISIS- 01110212142D
1842
+
1843
+ 13 13 0 0 0 0 0 0 0 0999 V2000
1844
+ 3.2267 -3.3179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1845
+ 5.6630 -4.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1846
+ 3.2267 -6.1311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1847
+ 8.4762 -4.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1848
+ 9.8828 -7.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1849
+ 1.8201 -0.8816 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0
1850
+ 3.2267 1.5547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1851
+ -0.9930 -0.8816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1852
+ 1.8201 -8.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1853
+ -0.9930 -8.5673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1854
+ 3.2267 -11.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1855
+ 6.0375 1.5584 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
1856
+ 1.2333 3.5500 0.0000 T 0 0 0 0 0 0 0 0 0 0 0 0
1857
+ 2 1 1 0 0 0 0
1858
+ 3 2 1 0 0 0 0
1859
+ 3 1 1 0 0 0 0
1860
+ 2 4 2 0 0 0 0
1861
+ 5 4 1 0 0 0 0
1862
+ 1 6 1 1 0 0 0
1863
+ 7 6 1 0 0 0 0
1864
+ 8 6 2 0 0 0 0
1865
+ 3 9 1 1 0 0 0
1866
+ 10 9 2 0 0 0 0
1867
+ 11 9 1 0 0 0 0
1868
+ 7 12 1 1 0 0 0
1869
+ 7 13 1 1 0 0 0
1870
+ M ISO 1 6 13
1871
+ M END
1872
+ > <Name>
1873
+ Stereo-DT
1874
+
1875
+ $$$$
1876
+
1877
+ -ISIS- 08310113002D
1878
+
1879
+ 32 32 0 0 0 0 0 0 0 0999 V2000
1880
+ 9.3338 3.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1881
+ -2.8515 -3.4350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1882
+ -2.7755 -5.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1883
+ -0.9895 -6.6397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1884
+ 1.0245 -5.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1885
+ 0.8725 -3.1944 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1886
+ -1.0655 -2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1887
+ -4.3589 -2.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1888
+ -0.9895 -8.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1889
+ 2.8105 -2.2064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1890
+ 4.3811 -3.5490 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1891
+ 6.3698 -2.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1892
+ 3.0131 -0.0150 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1893
+ 4.7865 0.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1894
+ 6.6105 -0.3190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1895
+ 8.4725 0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1896
+ 9.7011 -1.2564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1897
+ 11.0818 0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1898
+ 11.7911 -1.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1899
+ 9.7011 -2.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1900
+ 11.3225 -3.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1901
+ 7.5605 1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1902
+ 9.8911 1.7963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1903
+ 10.9298 3.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1904
+ 11.9558 1.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1905
+ 13.4631 2.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1906
+ 4.1461 -5.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1907
+ 1.4294 1.0593 0.0000 N 0 2 0 0 0 0 0 0 0 0 0 0
1908
+ 10.4208 -7.3208 0.0000 N 0 2 0 0 0 0 0 0 0 0 0 0
1909
+ 12.3228 -6.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1910
+ 8.7049 -6.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1911
+ 10.2348 -9.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1912
+ 7 2 1 0 0 0 0
1913
+ 7 6 1 0 0 0 0
1914
+ 2 8 1 1 0 0 0
1915
+ 4 9 1 1 0 0 0
1916
+ 10 6 1 0 0 0 0
1917
+ 11 10 1 0 0 0 0
1918
+ 12 11 1 0 0 0 0
1919
+ 13 10 1 0 0 0 0
1920
+ 14 13 1 0 0 0 0
1921
+ 15 14 1 0 0 0 0
1922
+ 15 12 1 0 0 0 0
1923
+ 15 16 1 1 0 0 0
1924
+ 17 16 1 0 0 0 0
1925
+ 17 18 1 1 0 0 0
1926
+ 17 19 1 6 0 0 0
1927
+ 20 17 1 0 0 0 0
1928
+ 21 20 1 0 0 0 0
1929
+ 15 22 1 6 0 0 0
1930
+ 23 22 1 0 0 0 0
1931
+ 23 1 1 1 0 0 0
1932
+ 23 24 1 6 0 0 0
1933
+ 25 23 1 0 0 0 0
1934
+ 26 25 1 0 0 0 0
1935
+ 11 27 1 0 0 0 0
1936
+ 13 28 1 0 0 0 0
1937
+ 3 2 1 0 0 0 0
1938
+ 4 3 1 0 0 0 0
1939
+ 29 30 1 0 0 0 0
1940
+ 5 4 1 0 0 0 0
1941
+ 29 31 1 0 0 0 0
1942
+ 6 5 1 0 0 0 0
1943
+ 29 32 1 0 0 0 0
1944
+ M CHG 2 28 2 29 2
1945
+ M RAD 1 27 3
1946
+ M END
1947
+ > <Name>
1948
+ stereo
1949
+
1950
+ $$$$
1951
+
1952
+ -ISIS- 12270110152D
1953
+
1954
+ 11 11 0 0 0 0 0 0 0 0999 V2000
1955
+ 3.2267 -1.8596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1956
+ 5.6630 -3.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1957
+ 3.2267 -4.6728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1958
+ 8.4762 -3.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1959
+ 9.8828 -5.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1960
+ 1.8201 0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1961
+ 3.2267 3.0130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1962
+ -0.9930 0.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1963
+ 1.8201 -7.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1964
+ -0.9930 -7.1090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1965
+ 3.2267 -9.5453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1966
+ 2 1 1 0 0 0 0
1967
+ 3 2 1 0 0 0 0
1968
+ 3 1 1 0 0 0 0
1969
+ 2 4 2 0 0 0 0
1970
+ 5 4 1 0 0 0 0
1971
+ 1 6 1 1 0 0 0
1972
+ 7 6 1 0 0 0 0
1973
+ 8 6 2 0 0 0 0
1974
+ 3 9 1 1 0 0 0
1975
+ 10 9 2 0 0 0 0
1976
+ 11 9 1 0 0 0 0
1977
+ M END
1978
+ > <Name>
1979
+ stertaut
1980
+
1981
+ $$$$
1982
+
1983
+ -ISIS- 12270112032D
1984
+
1985
+ 12 12 0 0 0 0 0 0 0 0999 V2000
1986
+ 3.2267 -1.7721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1987
+ 5.6630 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1988
+ 3.2267 -4.5853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1989
+ 8.4762 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1990
+ 9.8828 -5.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1991
+ 1.8201 0.6642 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0
1992
+ 3.2267 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1993
+ -0.9930 0.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1994
+ 1.8201 -7.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1995
+ -0.9930 -7.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1996
+ 3.2267 -9.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1997
+ 6.0375 3.1042 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
1998
+ 2 1 1 0 0 0 0
1999
+ 3 2 1 0 0 0 0
2000
+ 3 1 1 0 0 0 0
2001
+ 2 4 2 0 0 0 0
2002
+ 5 4 1 0 0 0 0
2003
+ 1 6 1 1 0 0 0
2004
+ 7 6 1 0 0 0 0
2005
+ 8 6 2 0 0 0 0
2006
+ 3 9 1 1 0 0 0
2007
+ 10 9 2 0 0 0 0
2008
+ 11 9 1 0 0 0 0
2009
+ 7 12 1 0 0 0 0
2010
+ M ISO 1 6 13
2011
+ M END
2012
+ > <Name>
2013
+ stertautiso-d
2014
+
2015
+ $$$$
2016
+
2017
+ -ISIS- 12270110582D
2018
+
2019
+ 11 11 0 0 0 0 0 0 0 0999 V2000
2020
+ 3.2267 -1.1013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2021
+ 5.6630 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2022
+ 3.2267 -3.9145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2023
+ 8.4762 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2024
+ 9.8828 -4.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2025
+ 1.8201 1.3350 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0
2026
+ 3.2267 3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2027
+ -0.9930 1.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2028
+ 1.8201 -6.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2029
+ -0.9930 -6.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2030
+ 3.2267 -8.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2031
+ 2 1 1 0 0 0 0
2032
+ 3 2 1 0 0 0 0
2033
+ 3 1 1 0 0 0 0
2034
+ 2 4 2 0 0 0 0
2035
+ 5 4 1 0 0 0 0
2036
+ 1 6 1 1 0 0 0
2037
+ 7 6 1 0 0 0 0
2038
+ 8 6 2 0 0 0 0
2039
+ 3 9 1 1 0 0 0
2040
+ 10 9 2 0 0 0 0
2041
+ 11 9 1 0 0 0 0
2042
+ M ISO 1 6 13
2043
+ M END
2044
+ > <Name>
2045
+ stertautiso
2046
+
2047
+ $$$$
2048
+
2049
+ -ISIS- 12270110582D
2050
+
2051
+ 11 11 0 0 0 0 0 0 0 0999 V2000
2052
+ 3.2267 -1.1013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2053
+ 5.6630 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2054
+ 3.2267 -3.9145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2055
+ 8.4762 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2056
+ 9.8828 -4.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2057
+ 1.8201 1.3350 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0
2058
+ 3.2267 3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2059
+ -0.9930 1.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2060
+ 1.8201 -6.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2061
+ -0.9930 -6.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2062
+ 3.2267 -8.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2063
+ 2 1 1 0 0 0 0
2064
+ 3 2 1 0 0 0 0
2065
+ 3 1 1 0 0 0 0
2066
+ 2 4 2 0 0 0 0
2067
+ 5 4 1 0 0 0 0
2068
+ 1 6 1 1 0 0 0
2069
+ 7 6 1 0 0 0 0
2070
+ 8 6 2 0 0 0 0
2071
+ 3 9 1 1 0 0 0
2072
+ 10 9 2 0 0 0 0
2073
+ 11 9 1 0 0 0 0
2074
+ M ISO 1 6 12
2075
+ M END
2076
+ > <Name>
2077
+ stertautiso12
2078
+
2079
+ $$$$
2080
+
2081
+ -ISIS- 12270112032D
2082
+
2083
+ 12 12 0 0 0 0 0 0 0 0999 V2000
2084
+ 3.2267 -1.7721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2085
+ 5.6630 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2086
+ 3.2267 -4.5853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2087
+ 8.4762 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2088
+ 9.8828 -5.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2089
+ 1.8201 0.6642 0.0000 C 1 0 0 0 0 0 0 0 0 0 0 0
2090
+ 3.2267 3.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2091
+ -0.9930 0.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2092
+ 1.8201 -7.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2093
+ -0.9930 -7.0215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2094
+ 3.2267 -9.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2095
+ 6.0375 3.1042 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
2096
+ 2 1 1 0 0 0 0
2097
+ 3 2 1 0 0 0 0
2098
+ 3 1 1 0 0 0 0
2099
+ 2 4 2 0 0 0 0
2100
+ 5 4 1 0 0 0 0
2101
+ 1 6 1 1 0 0 0
2102
+ 7 6 1 0 0 0 0
2103
+ 8 6 2 0 0 0 0
2104
+ 3 9 1 1 0 0 0
2105
+ 10 9 2 0 0 0 0
2106
+ 11 9 1 0 0 0 0
2107
+ 7 12 1 0 0 0 0
2108
+ M ISO 1 6 13
2109
+ M END
2110
+ $$$$
2111
+
2112
+ -ISIS- 01090216092D
2113
+
2114
+ 12 12 0 0 0 0 0 0 0 0999 V2000
2115
+ 3.2267 -1.1013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2116
+ 5.6630 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2117
+ 3.2267 -3.9145 0.0000 C 1 0 1 0 0 0 0 0 0 0 0 0
2118
+ 8.4762 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2119
+ 9.8828 -4.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2120
+ 1.8201 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2121
+ 3.2267 3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2122
+ -0.9930 1.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2123
+ 1.8201 -6.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2124
+ -0.9930 -6.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2125
+ 3.2267 -8.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2126
+ 6.0375 -8.7833 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
2127
+ 2 1 1 0 0 0 0
2128
+ 3 2 1 0 0 0 0
2129
+ 3 1 1 0 0 0 0
2130
+ 2 4 2 0 0 0 0
2131
+ 5 4 1 0 0 0 0
2132
+ 1 6 1 1 0 0 0
2133
+ 7 6 1 0 0 0 0
2134
+ 8 6 2 0 0 0 0
2135
+ 3 9 1 1 0 0 0
2136
+ 10 9 2 0 0 0 0
2137
+ 11 9 1 0 0 0 0
2138
+ 11 12 1 0 0 0 0
2139
+ M ISO 1 3 13
2140
+ M END
2141
+ $$$$
2142
+
2143
+ -ISIS- 01090216142D
2144
+
2145
+ 12 12 0 0 0 0 0 0 0 0999 V2000
2146
+ 3.2267 -1.1013 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2147
+ 5.6630 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2148
+ 3.2267 -3.9145 0.0000 C 1 0 3 0 0 0 0 0 0 0 0 0
2149
+ 8.4762 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2150
+ 10.1078 -0.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2151
+ 1.8201 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2152
+ 3.2267 3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2153
+ -0.9930 1.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2154
+ 1.8201 -6.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2155
+ -0.9930 -6.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2156
+ 3.2267 -8.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2157
+ 6.9542 -8.8125 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
2158
+ 2 1 1 0 0 0 0
2159
+ 3 2 1 0 0 0 0
2160
+ 3 1 1 0 0 0 0
2161
+ 2 4 2 0 0 0 0
2162
+ 5 4 1 0 0 0 0
2163
+ 6 1 1 1 0 0 0
2164
+ 7 6 1 0 0 0 0
2165
+ 8 6 2 0 0 0 0
2166
+ 9 3 1 1 0 0 0
2167
+ 10 9 2 0 0 0 0
2168
+ 11 9 1 0 0 0 0
2169
+ 11 12 1 0 0 0 0
2170
+ M ISO 1 3 13
2171
+ M END
2172
+ $$$$
2173
+
2174
+ -ISIS- 01090218132D
2175
+
2176
+ 12 12 0 0 0 0 0 0 0 0999 V2000
2177
+ 3.1142 -1.1013 0.0000 C -1 0 3 0 0 0 0 0 0 0 0 0
2178
+ 5.5505 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2179
+ 3.1142 -3.9145 0.0000 C 1 0 3 0 0 0 0 0 0 0 0 0
2180
+ 8.3637 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2181
+ 9.9953 -0.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2182
+ 1.7076 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2183
+ 3.1142 3.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2184
+ -1.1055 1.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2185
+ 1.7076 -6.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2186
+ -1.1055 -6.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2187
+ 3.1142 -8.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2188
+ 6.8417 -8.8125 0.0000 D 0 0 0 0 0 0 0 0 0 0 0 0
2189
+ 2 1 1 0 0 0 0
2190
+ 3 2 1 0 0 0 0
2191
+ 3 1 1 0 0 0 0
2192
+ 2 4 2 0 0 0 0
2193
+ 5 4 1 0 0 0 0
2194
+ 6 1 1 1 0 0 0
2195
+ 7 6 1 0 0 0 0
2196
+ 8 6 2 0 0 0 0
2197
+ 9 3 1 1 0 0 0
2198
+ 10 9 2 0 0 0 0
2199
+ 11 9 1 0 0 0 0
2200
+ 11 12 1 0 0 0 0
2201
+ M ISO 2 1 11 3 13
2202
+ M END
2203
+ > <Name>
2204
+ substCycloprop
2205
+
2206
+ $$$$
2207
+
2208
+ -ISIS- 01160213122D
2209
+
2210
+ 15 15 0 0 0 0 0 0 0 0999 V2000
2211
+ 2.7100 -1.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2212
+ 5.1463 -2.5079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2213
+ 2.7100 -3.9145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2214
+ 7.9595 -2.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2215
+ 1.3034 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2216
+ 1.3034 -6.3507 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2217
+ -0.1084 3.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2218
+ 3.7375 2.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2219
+ -1.1417 -0.0667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2220
+ 10.7708 -2.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2221
+ 7.9666 0.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2222
+ 8.0291 -5.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2223
+ -0.1083 -8.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2224
+ 3.7333 -7.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2225
+ -1.1333 -4.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2226
+ 2 1 1 0 0 0 0
2227
+ 5 8 1 0 0 0 0
2228
+ 3 2 1 0 0 0 0
2229
+ 5 9 1 0 0 0 0
2230
+ 3 1 2 0 0 0 0
2231
+ 4 10 1 0 0 0 0
2232
+ 4 2 1 0 0 0 0
2233
+ 4 11 1 0 0 0 0
2234
+ 5 1 1 0 0 0 0
2235
+ 4 12 1 0 0 0 0
2236
+ 6 13 1 0 0 0 0
2237
+ 6 3 1 0 0 0 0
2238
+ 6 14 1 0 0 0 0
2239
+ 5 7 1 0 0 0 0
2240
+ 6 15 1 0 0 0 0
2241
+ M END
2242
+ > <Name>
2243
+ t-stereo
2244
+
2245
+ $$$$
2246
+
2247
+ -ISIS- 01210200522D
2248
+
2249
+ 25 28 0 0 0 0 0 0 0 0999 V2000
2250
+ 0.6601 -0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2251
+ -0.0449 -1.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2252
+ -0.0215 -1.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2253
+ 0.7062 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2254
+ 1.4118 -1.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2255
+ 1.3849 -1.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2256
+ 0.7125 -3.4667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2257
+ 1.9905 -2.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2258
+ 1.5692 -3.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2259
+ 1.9751 -4.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2260
+ 2.8022 -4.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2261
+ 3.2217 -3.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2262
+ 2.8133 -2.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2263
+ -1.4262 -2.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2264
+ -1.8475 -3.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2265
+ -1.4415 -4.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2266
+ -0.6144 -4.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2267
+ -0.1950 -3.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2268
+ -0.6034 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2269
+ 0.7226 -4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2270
+ 0.0176 -5.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2271
+ 0.0410 -5.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2272
+ 0.7687 -6.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2273
+ 1.4743 -5.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2274
+ 1.4474 -5.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2275
+ 12 13 2 0 0 0 0
2276
+ 13 8 1 0 0 0 0
2277
+ 7 9 1 0 0 0 0
2278
+ 1 2 2 0 0 0 0
2279
+ 7 4 1 0 0 0 0
2280
+ 14 15 2 0 0 0 0
2281
+ 3 4 2 0 0 0 0
2282
+ 15 16 1 0 0 0 0
2283
+ 16 17 2 0 0 0 0
2284
+ 8 9 2 0 0 0 0
2285
+ 17 18 1 0 0 0 0
2286
+ 4 5 1 0 0 0 0
2287
+ 18 19 2 0 0 0 0
2288
+ 19 14 1 0 0 0 0
2289
+ 7 18 1 0 0 0 0
2290
+ 9 10 1 0 0 0 0
2291
+ 2 3 1 0 0 0 0
2292
+ 20 21 2 0 0 0 0
2293
+ 10 11 2 0 0 0 0
2294
+ 21 22 1 0 0 0 0
2295
+ 5 6 2 0 0 0 0
2296
+ 22 23 2 0 0 0 0
2297
+ 11 12 1 0 0 0 0
2298
+ 23 24 1 0 0 0 0
2299
+ 6 1 1 0 0 0 0
2300
+ 24 25 2 0 0 0 0
2301
+ 25 20 1 0 0 0 0
2302
+ 7 20 1 0 0 0 0
2303
+ M END
2304
+ > <Name>
2305
+ tetraphenyl
2306
+
2307
+ $$$$
2308
+
2309
+ -ISIS- 09130111282D
2310
+
2311
+ 27 33 0 0 0 0 0 0 0 0999 V2000
2312
+ -1.1125 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2313
+ 0.4625 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2314
+ -1.1167 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2315
+ 0.4583 -0.5458 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0
2316
+ 2.0333 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2317
+ 0.4542 -2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2318
+ 2.0292 -2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2319
+ 4.1625 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2320
+ 5.7375 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2321
+ 4.1583 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2322
+ 5.7333 -0.3917 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0
2323
+ 5.7292 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2324
+ 7.2958 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2325
+ 7.3125 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2326
+ 7.3083 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2327
+ -1.1042 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2328
+ 0.4708 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2329
+ -1.1083 -6.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2330
+ 0.4667 -6.8667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0
2331
+ 2.0417 -6.8667 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2332
+ 0.4625 -8.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2333
+ 2.0375 -8.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2334
+ -2.2235 -7.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2335
+ -0.6527 -9.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2336
+ 1.3068 -4.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2337
+ 2.8777 -6.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2338
+ 2.8360 -4.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2339
+ 11 12 1 0 0 0 0
2340
+ 12 13 2 0 0 0 0
2341
+ 4 5 1 0 0 0 0
2342
+ 15 13 1 0 0 0 0
2343
+ 1 2 1 0 0 0 0
2344
+ 9 14 1 0 0 0 0
2345
+ 4 6 2 0 0 0 0
2346
+ 14 15 2 0 0 0 0
2347
+ 6 7 1 0 0 0 0
2348
+ 16 17 2 0 0 0 0
2349
+ 5 7 2 0 0 0 0
2350
+ 16 18 1 0 0 0 0
2351
+ 18 19 2 0 0 0 0
2352
+ 1 3 2 0 0 0 0
2353
+ 17 19 1 0 0 0 0
2354
+ 3 4 1 0 0 0 0
2355
+ 19 20 1 0 0 0 0
2356
+ 8 9 1 0 0 0 0
2357
+ 19 21 2 0 0 0 0
2358
+ 21 22 1 0 0 0 0
2359
+ 20 22 2 0 0 0 0
2360
+ 8 10 2 0 0 0 0
2361
+ 18 23 1 0 0 0 0
2362
+ 10 11 1 0 0 0 0
2363
+ 21 24 1 0 0 0 0
2364
+ 23 24 2 0 0 0 0
2365
+ 2 4 2 0 0 0 0
2366
+ 17 25 1 0 0 0 0
2367
+ 9 11 2 0 0 0 0
2368
+ 20 26 2 0 0 0 0
2369
+ 11 15 1 0 0 0 0
2370
+ 25 27 2 0 0 0 0
2371
+ 27 26 1 0 0 0 0
2372
+ M END
2373
+ > <Name>
2374
+ tightCycles
2375
+
2376
+ $$$$
2377
+
2378
+ -ISIS- 02080211222D
2379
+
2380
+ 26 28 0 0 0 0 0 0 0 0999 V2000
2381
+ 6.3215 -8.1237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2382
+ 6.3330 -9.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2383
+ 5.4391 -9.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2384
+ 5.4391 -10.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2385
+ 6.3330 -11.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2386
+ 6.3215 -12.1929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2387
+ 7.2391 -10.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2388
+ 7.2391 -9.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2389
+ 8.1703 -9.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2390
+ 9.1141 -9.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2391
+ 9.1141 -10.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2392
+ 8.1703 -11.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2393
+ 4.5731 -11.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2394
+ 3.7071 -10.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2395
+ 3.7071 -9.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2396
+ 4.5731 -9.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2397
+ 2.8410 -9.1583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2398
+ 8.1631 -8.4606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2399
+ 9.6498 -9.3037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2400
+ 9.6498 -11.0129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2401
+ 8.1631 -11.8560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2402
+ 4.5731 -11.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2403
+ 3.1701 -10.9683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2404
+ 4.5731 -8.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2405
+ 2.3041 -9.4683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2406
+ 2.8410 -8.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2407
+ 1 2 2 0 0 0 0
2408
+ 2 3 1 0 0 0 0
2409
+ 3 4 2 0 0 0 0
2410
+ 4 5 1 0 0 0 0
2411
+ 5 6 2 0 0 0 0
2412
+ 5 7 1 0 0 0 0
2413
+ 7 8 2 0 0 0 0
2414
+ 2 8 1 0 0 0 0
2415
+ 8 9 1 0 0 0 0
2416
+ 9 10 2 0 0 0 0
2417
+ 10 11 1 0 0 0 0
2418
+ 11 12 2 0 0 0 0
2419
+ 7 12 1 0 0 0 0
2420
+ 4 13 1 0 0 0 0
2421
+ 13 14 2 0 0 0 0
2422
+ 14 15 1 0 0 0 0
2423
+ 15 16 2 0 0 0 0
2424
+ 3 16 1 0 0 0 0
2425
+ 15 17 1 0 0 0 0
2426
+ 9 18 1 0 0 0 0
2427
+ 10 19 1 0 0 0 0
2428
+ 11 20 1 0 0 0 0
2429
+ 12 21 1 0 0 0 0
2430
+ 13 22 1 0 0 0 0
2431
+ 14 23 1 0 0 0 0
2432
+ 16 24 1 0 0 0 0
2433
+ 17 25 1 0 0 0 0
2434
+ 17 26 1 0 0 0 0
2435
+ M CHG 2 1 -1 18 1
2436
+ M RAD 3 1 2 18 3 24 3
2437
+ M END
2438
+ > <Name>
2439
+ trad
2440
+
2441
+ $$$$