python-chemfp 1.1p1-2 / usr / share / pyshared / chemfp / substruct.patterns

# Substructure fingerprints based on the Pubchem/CACTVS substructure keys.

# Format is:
#  - lines with only whitespace are ignored
#  - as are lines with "#" as the first non-whitespace character
#  - leading and trailing whitespace are ignored
#  - the pattern line contains whitespace separated columns in the form
#       $bit $min-count $pattern description ...
#  - columns 5 and onwards make the description, joined by a single " "
#  - the pattern is either a SMARTS or a term in <>s which cannot be represented
#      as SMARTS and must be specially recognized or ignored

# The <> terms are:
#   <0> this bit is always 0
#   <1> this bit is always 1
#   <H> the hydrogen count
#   <aromatic-rings> the number of aromatic rings
#   <hetero-aromatic-rings>  the number of hetero-aromatic rings

# In the future I'll probably support metadata like the following
#num_bits=881
#type=ChemFP-Substruct/1

# Section 1: Hierarchic Element Counts - These bits test for the
# presence or count of individual chemical atoms represented by their
# atomic symbol.

0 4 <H> >= 4 H
1 8 <H> >= 8 H
2 16 <H> >= 16 H
3 32 <H> >= 32 H
4 1 [Li] >= 1 Li
5 2 [Li] >= 2 Li
6 1 [#5] >= 1 B
7 2 [#5] >= 2 B
8 4 [#5] >= 4 B
9 2 [#6] >= 2 C
10 4 [#6] >= 4 C
11 8 [#6] >= 8 C
12 16 [#6] >= 16 C
13 32 [#6] >= 32 C
14 1 [#7] >= 1 N
15 2 [#7] >= 2 N
16 4 [#7] >= 4 N
17 8 [#7] >= 8 N
18 1 [#8] >= 1 O
19 2 [#8] >= 2 O
20 4 [#8] >= 4 O
21 8 [#8] >= 8 O
22 16 [#8] >= 16 O
23 1 [F] >= 1 F
24 2 [F] >= 2 F
25 4 [F] >= 4 F
26 1 [Na] >= 1 Na
27 2 [Na] >= 2 Na
28 1 [#14] >= 1 Si
29 2 [#14] >= 2 Si
30 1 [#15] >= 1 P
31 2 [#15] >= 2 P
32 4 [#15] >= 4 P
33 1 [#16] >= 1 S
34 2 [#16] >= 2 S
35 4 [#16] >= 4 S
36 8 [#16] >= 8 S
37 1 [Cl] >= 1 Cl
38 2 [Cl] >= 2 Cl
39 4 [Cl] >= 4 Cl
40 8 [Cl] >= 8 Cl
41 1 [K] >= 1 K
42 2 [K] >= 2 K
43 1 [Br] >= 1 Br
44 2 [Br] >= 2 Br
45 4 [Br] >= 4 Br
46 1 [I] >= 1 I
47 2 [I] >= 2 I
48 4 [I] >= 4 I
49 1 [Be] >= 1 Be
50 1 [Mg] >= 1 Mg
51 1 [Al] >= 1 Al
52 1 [Ca] >= 1 Ca
53 1 [Sc] >= 1 Sc
54 1 [Ti] >= 1 Ti
55 1 [V] >= 1 V
56 1 [Cr] >= 1 Cr
57 1 [Mn] >= 1 Mn
58 1 [Fe] >= 1 Fe
59 1 [Co] >= 1 Co
60 1 [Ni] >= 1 Ni
61 1 [Cu] >= 1 Cu
62 1 [Zn] >= 1 Zn
63 1 [Ga] >= 1 Ga
64 1 [#32] >= 1 Ge
65 1 [#33] >= 1 As
66 1 [#34] >= 1 Se
67 1 [Kr] >= 1 Kr
68 1 [Rb] >= 1 Rb
69 1 [Sr] >= 1 Sr
70 1 [Y] >= 1 Y
71 1 [Zr] >= 1 Zr
72 1 [Nb] >= 1 Nb
73 1 [Mo] >= 1 Mo
74 1 [Ru] >= 1 Ru
75 1 [Rh] >= 1 Rh
76 1 [Pd] >= 1 Pd
77 1 [Ag] >= 1 Ag
78 1 [Cd] >= 1 Cd
79 1 [In] >= 1 In
80 1 [Sn] >= 1 Sn
81 1 [Sb] >= 1 Sb
82 1 [#52] >= 1 Te
83 1 [Xe] >= 1 Xe
84 1 [Cs] >= 1 Cs
85 1 [Ba] >= 1 Ba
86 1 [Lu] >= 1 Lu
87 1 [Hf] >= 1 Hf
88 1 [Ta] >= 1 Ta
89 1 [W] >= 1 W
90 1 [Re] >= 1 Re
91 1 [Os] >= 1 Os
92 1 [Ir] >= 1 Ir
93 1 [Pt] >= 1 Pt
94 1 [Au] >= 1 Au
95 1 [Hg] >= 1 Hg
96 1 [Tl] >= 1 Tl
97 1 [Pb] >= 1 Pb
98 1 [Bi] >= 1 Bi
99 1 [La] >= 1 La
100 1 [Ce] >= 1 Ce
101 1 [Pr] >= 1 Pr
102 1 [Nd] >= 1 Nd
103 1 [Pm] >= 1 Pm
104 1 [Sm] >= 1 Sm
105 1 [Eu] >= 1 Eu
106 1 [Gd] >= 1 Gd
107 1 [Tb] >= 1 Tb
108 1 [Dy] >= 1 Dy
109 1 [Ho] >= 1 Ho
110 1 [Er] >= 1 Er
111 1 [Tm] >= 1 Tm
112 1 [Yb] >= 1 Yb
113 1 [Tc] >= 1 Tc
114 1 [U] >= 1 U

# Section 2: Rings in a canonic Extended Smallest Set of Smallest
# Rings (ESSSR) ring set - These bits test for the presence or count
# of the described chemical ring system.  An ESSSR ring is any ring
# which does not share three consecutive atoms with any other ring in
# the chemical structure.  For example, naphthalene has three ESSSR
# rings (two phenyl fragments and the 10-membered envelope), while
# biphenyl will yield a count of only two ESSSR rings.

115 1 *~1~*~*1 >= 1 any ring size 3
116 1 c1cc1 >= 1 aromatic carbon-only ring size 3
117 1 n1aa1 >= 1 aromatic nitrogen-containing ring size 3
118 1 [a;!#6]1aa1 >= 1 aromatic heteroatom-containing ring size 3
119 1 C~1~C~C1 >= 1 non-aromatic carbon-only ring size 3
120 1 N~1~A~A1 >= 1 non-aromatic nitrogen-containing ring size 3
121 1 [A;!#6]~1~A~A1 >= 1 non-aromatic heteroatom-containing ring size 3
122 2 *~1~*~*1 >= 2 any ring size 3
123 2 c1cc1 >= 2 aromatic carbon-only ring size 3
124 2 n1aa1 >= 2 aromatic nitrogen-containing ring size 3
125 2 [a;!#6]1aa1 >= 2 aromatic heteroatom-containing ring size 3
126 2 C~1~C~C1 >= 2 non-aromatic carbon-only ring size 3
127 2 N~1~A~A1 >= 2 non-aromatic nitrogen-containing ring size 3
128 2 [A;!#6]~1~A~A1 >= 2 non-aromatic heteroatom-containing ring size 3

129 1 *~1~*~*~*1 >= 1 any ring size 4
130 1 c1ccc1 >= 1 carbon-only ring size 4
131 1 n1aaa1 >= 1 nitrogen-containing ring size 4
132 1 [a;!#6]1aaa1 >= 1 heteroatom-containing ring size 4
133 1 C~1~C~C~C1 >= 1 non-aromatic carbon-only ring size 4
134 1 N~1~A~A~A1 >= 1 non-aromatic nitrogen-containing ring size 4
135 1 [A;!#6]~1~A~A~A1 >= 1 non-aromatic heteroatom-containing ring size 4
136 2 *~1~*~*~*1 >= 2 any ring size 4
137 2 c1ccc1 >= 2 aromatic carbon-only ring size 4
138 2 n1aaa1 >= 2 aromatic nitrogen-containing ring size 4
139 2 [a;!#6]1aaa1 >= 2 aromatic heteroatom-containing ring size 4
140 2 C~1~C~C~C1 >= 2 non-aromatic carbon-only ring size 4
141 2 N~1~A~A~A1 >= 2 non-aromatic nitrogen-containing ring size 4
142 2 [A;!#6]~1~A~A~A1 >= 2 non-aromatic heteroatom-containing ring size 4

143 1 *~1~*~*~*~*1 >= 1 any ring size 5
144 1 c1cccc1 >= 1 aromatic carbon-only ring size 5
145 1 n1aaaa1 >= 1 aromatic nitrogen-containing ring size 5
146 1 [a;!#6]1aaaa1 >= 1 aromatic heteroatom-containing ring size 5
147 1 C~1~C~C~C~C1 >= 1 non-aromatic carbon-only ring size 5
148 1 N~1~A~A~A~A1 >= 1 non-aromatic nitrogen-containing ring size 5
149 1 [A;!#6]~1A~A~A~A1 >= 1 non-aromatic heteroatom-containing ring size 5
150 2 *~1~*~*~*~*1 >= 2 any ring size 5
151 2 c1cccc1 >= 2 aromatic carbon-only ring size 5
152 2 n1aaaa1 >= 2 aromatic nitrogen-containing ring size 5
153 2 [a;!#6]1aaaa1 >= 2 aromatic heteroatom-containing ring size 5
154 2 C~1~C~C~C~C1 >= 2 non-aromatic carbon-only ring size 5
155 2 N~1~A~A~A~A1 >= 2 non-aromatic nitrogen-containing ring size 5
156 2 [A;!#6]~1A~A~A~A1 >= 2 non-aromatic heteroatom-containing ring size 5
157 3 *~1~*~*~*~*1 >= 3 any ring size 5
158 3 c1cccc1 >= 3 aromatic carbon-only ring size 5
159 3 n1aaaa1 >= 3 aromatic nitrogen-containing ring size 5
160 3 [a;!#6]1aaaa1 >= 3 aromatic heteroatom-containing ring size 5
161 3 C~1~C~C~C~C1 >= 3 non-aromatic carbon-only ring size 5
162 3 N~1~A~A~A~A1 >= 3 non-aromatic nitrogen-containing ring size 5
163 3 [A;!#6]~1A~A~A~A1 >= 3 non-aromatic heteroatom-containing ring size 5
164 4 *~1~*~*~*~*1 >= 4 any ring size 5
165 4 c1cccc1 >= 4 aromatic carbon-only ring size 5
166 4 n1aaaa1 >= 4 aromatic nitrogen-containing ring size 5
167 4 [a;!#6]1aaaa1 >= 4 aromatic heteroatom-containing ring size 5
168 4 C~1~C~C~C~C1 >= 4 non-aromatic carbon-only ring size 5
169 4 N~1~A~A~A~A1 >= 4 non-aromatic nitrogen-containing ring size 5
170 4 [A;!#6]~1A~A~A~A1 >= 4 non-aromatic heteroatom-containing ring size 5
171 5 *~1~*~*~*~*1 >= 5 any ring size 5
172 5 c1cccc1 >= 5 aromatic carbon-only ring size 5
173 5 n1aaaa1 >= 5 aromatic nitrogen-containing ring size 5
174 5 [a;!#6]1aaaa1 >= 5 aromatic heteroatom-containing ring size 5
175 5 C~1~C~C~C~C1 >= 5 non-aromatic carbon-only ring size 5
176 5 N~1~A~A~A~A1 >= 5 non-aromatic nitrogen-containing ring size 5
177 5 [A;!#6]~1A~A~A~A1 >= 5 non-aromatic heteroatom-containing ring size 5

 # Rings of size 6

178 1 *~1~*~*~*~*~*1 >= 1 any ring size 6
179 1 c1ccccc1 >= 1 aromatic carbon-only ring size 6
180 1 n1aaaaa1 >= 1 aromatic nitrogen-containing ring size 6
181 1 [a;!#6]1aaaaa1 >= 1 aromatic heteroatom-containing ring size 6
182 1 C~1~C~C~C~C~C1 >= 1 non-aromatic carbon-only ring size 6
183 1 N~1~A~A~A~A~A1 >= 1 non-aromatic nitrogen-containing ring size 6
184 1 [A;!#6]~1~A~A~A~A~A1 >= 1 non-aromatic heteroatom-containing ring size 6
185 2 *~1~*~*~*~*~*1 >= 2 any ring size 6
186 2 c1ccccc1 >= 2 aromatic carbon-only ring size 6
187 2 n1aaaaa1 >= 2 aromatic nitrogen-containing ring size 6
188 2 [a;!#6]1aaaaa1 >= 2 aromatic heteroatom-containing ring size 6
189 2 C~1~C~C~C~C~C1 >= 2 non-aromatic carbon-only ring size 6
190 2 N~1~A~A~A~A~A1 >= 2 non-aromatic nitrogen-containing ring size 6
191 2 [A;!#6]~1~A~A~A~A~A1 >= 2 non-aromatic heteroatom-containing ring size 6
192 3 *~1~*~*~*~*~*1 >= 3 any ring size 6
193 3 c1ccccc1 >= 3 aromatic carbon-only ring size 6
194 3 n1aaaaa1 >= 3 aromatic nitrogen-containing ring size 6
195 3 [a;!#6]1aaaaa1 >= 3 aromatic heteroatom-containing ring size 6
196 3 C~1~C~C~C~C~C1 >= 3 non-aromatic carbon-only ring size 6
197 3 N~1~A~A~A~A~A1 >= 3 non-aromatic nitrogen-containing ring size 6
198 3 [A;!#6]~1~A~A~A~A~A1 >= 3 non-aromatic heteroatom-containing ring size 6
199 4 *~1~*~*~*~*~*1 >= 4 any ring size 6
200 4 c1ccccc1 >= 4 aromatic carbon-only ring size 6
201 4 n1aaaaa1 >= 4 aromatic nitrogen-containing ring size 6
202 4 [a;!#6]1aaaaa1 >= 4 aromatic heteroatom-containing ring size 6
203 4 C~1~C~C~C~C~C1 >= 4 non-aromatic carbon-only ring size 6
204 4 N~1~A~A~A~A~A1 >= 4 non-aromatic nitrogen-containing ring size 6
205 4 [A;!#6]~1~A~A~A~A~A1 >= 4 non-aromatic heteroatom-containing ring size 6
206 5 *~1~*~*~*~*~*1 >= 5 any ring size 6
207 5 c1ccccc1 >= 5 aromatic carbon-only ring size 6
208 5 n1aaaaa1 >= 5 aromatic nitrogen-containing ring size 6
209 5 [a;!#6]1aaaaa1 >= 5 aromatic heteroatom-containing ring size 6
210 5 C~1~C~C~C~C~C1 >= 5 non-aromatic carbon-only ring size 6
211 5 N~1~A~A~A~A~A1 >= 5 non-aromatic nitrogen-containing ring size 6
212 5 [A;!#6]~1~A~A~A~A~A1 >= 5 non-aromatic heteroatom-containing ring size 6

  # Rings of size 7

213 1 *~1~*~*~*~*~*~*1 >= 1 any ring size 7
214 1 c1cccccc1 >= 1 aromatic carbon-only ring size 7
215 1 n1aaaaaa1 >= 1 aromatic nitrogen-containing ring size 7
216 1 [a;!#6]1aaaaaa1 >= 1 aromatic heteroatom-containing ring size 7
217 1 C~1~C~C~C~C~C~C1 >= 1 non-aromatic carbon-only ring size 7
218 1 N~1~A~A~A~A~A~A1 >= 1 non-aromatic nitrogen-containing ring size 7
219 1 [A;!#6]~1~A~A~A~A~A~A1 >= 1 non-aromatic heteroatom-containing ring size 7
220 2 *~1~*~*~*~*~*~*1 >= 2 any ring size 7
221 2 c1cccccc1 >= 2 aromatic carbon-only ring size 7
222 2 n1aaaaaa1 >= 2 aromatic nitrogen-containing ring size 7
223 2 [a;!#6]1aaaaaa1 >= 2 aromatic heteroatom-containing ring size 7
224 2 C~1~C~C~C~C~C~C1 >= 2 non-aromatic carbon-only ring size 7
225 2 N~1~A~A~A~A~A~A1 >= 2 non-aromatic nitrogen-containing ring size 7
226 2 [A;!#6]~1~A~A~A~A~A~A1 >= 2 non-aromatic heteroatom-containing ring size 7

  # Rings of size 8

227 1 *~1~*~*~*~*~*~*~*1 >= 1 any ring size 8
228 1 c1ccccccc1 >= 1 aromatic carbon-only ring size 8
229 1 n1aaaaaaa1 >= 1 aromatic nitrogen-containing ring size 8
230 1 [a;!#6]1aaaaaaa1 >= 1 aromatic heteroatom-containing ring size 8
231 1 C~1~C~C~C~C~C~C~C1 >= 1 non-aromatic carbon-only ring size 8
232 1 N~1~A~A~A~A~A~A~A1 >= 1 non-aromatic nitrogen-containing ring size 8
233 1 [A;!#6]~1~A~A~A~A~A~A~A1 >= 1 non-aromatic heteroatom-containing ring size 8
234 2 *~1~*~*~*~*~*~*~*1 >= 2 any ring size 8
235 2 c1ccccccc1 >= 2 aromatic carbon-only ring size 8
236 2 n1aaaaaaa1 >= 2 aromatic nitrogen-containing ring size 8
237 2 [a;!#6]1aaaaaaa1 >= 2 aromatic heteroatom-containing ring size 8
238 2 C~1~C~C~C~C~C~C~C1 >= 2 non-aromatic carbon-only ring size 8
239 2 N~1~A~A~A~A~A~A~A1 >= 2 non-aromatic nitrogen-containing ring size 8
240 2 [A;!#6]~1~A~A~A~A~A~A~A1 >= 2 non-aromatic heteroatom-containing ring size 8

  # Rings of size 9

241 1 *~1~*~*~*~*~*~*~*~*1 >= 1 any ring size 9
242 1 c1cccccccc1 >= 1 aromatic carbon-only ring size 9
243 1 n1aaaaaaaa1 >= 1 aromatic nitrogen-containing ring size 9
244 1 [a;!#6]1aaaaaaaa1 >= 1 aromatic heteroatom-containing ring size 9
245 1 C~1~C~C~C~C~C~C~C~C1 >= 1 non-aromatic carbon-only ring size 9
246 1 N~1~A~A~A~A~A~A~A~A1 >= 1 non-aromatic nitrogen-containing ring size 9
247 1 [A;!#6]~1~A~A~A~A~A~A~A~A1 >= 1 non-aromatic heteroatom-containing ring size 9

  # Rings of size 10

248 1 *~1~*~*~*~*~*~*~*~*~*1 >= 1 any ring size 10
249 1 c1ccccccccc1 >= 1 aromatic carbon-only ring size 10
250 1 n1aaaaaaaaa1 >= 1 aromatic nitrogen-containing ring size 10
251 1 [a;!#6]1aaaaaaaaa1 >= 1 aromatic heteroatom-containing ring size 10
252 1 C~1~C~C~C~C~C~C~C~C~C1 >= 1 non-aromatic carbon-only ring size 10
253 1 N~1~A~A~A~A~A~A~A~A~A1 >= 1 non-aromatic nitrogen-containing ring size 10
254 1 [A;!#6]~1~A~A~A~A~A~A~A~A~A1 >= 1 non-aromatic heteroatom-containing ring size 10

255 1 [aR] >= 1 aromatic ring
# Interesting. RDkit doesn't support [aR!#6]. Is that a legal SMARTS?
256 1 [aR;!#6] >= 1 hetero-aromatic ring
257 2 <aromatic-rings> >= 2 aromatic rings
258 2 <hetero-aromatic-rings> >= 2 hetero-aromatic rings
259 3 <aromatic-rings> >= 3 aromatic rings
260 3 <hetero-aromatic-rings> >= 3 hetero-aromatic rings
261 4 <aromatic-rings> >= 4 aromatic rings
262 4 <hetero-aromatic-rings> >= 4 hetero-aromatic rings

# Section 3: Simple atom pairs - These bits test for the presence of
# patterns of bonded atom pairs, regardless of bond order or count.

263 1 [Li;!H0]    Li-H
264 1 [Li]~[Li]    Li-Li
265 1 [Li]~[#5]    Li-B
266 1 [Li]~[#6]    Li-C
267 1 [Li]~[#8]    Li-O
268 1 [Li]~[F]    Li-F
269 1 [Li]~[#15]    Li-P
270 1 [Li]~[#16]    Li-S
271 1 [Li]~[Cl]    Li-Cl
272 1 [#5;!H0]    B-H
273 1 [#5]~[#5]    B-B
274 1 [#5]~[#6]    B-C
275 1 [#5]~[#7]    B-N
276 1 [#5]~[#8]    B-O
277 1 [#5]~[F]    B-F
278 1 [#5]~[#6]    B-Si
279 1 [#5]~[#15]    B-P
280 1 [#5]~[#16]    B-S
281 1 [#5]~[Cl]    B-Cl
282 1 [#5]~[Br]    B-Br
283 1 [#6;!H0]    C-H
284 1 [#6]~[#6]    C-C
285 1 [#6]~[#7]    C-N
286 1 [#6]~[#8]    C-O
287 1 [#6]~[F]    C-F
288 1 [#6]~[Na]    C-Na
289 1 [#6]~[Mg]    C-Mg
290 1 [#6]~[Al]    C-Al
291 1 [#6]~[#14]    C-Si
292 1 [#6]~[#15]    C-P
293 1 [#6]~[#16]    C-S
294 1 [#6]~[Cl]    C-Cl
295 1 [#6]~[#33]    C-As
296 1 [#6]~[#34]    C-Se
297 1 [#6]~[Br]    C-Br
298 1 [#6]~[I]    C-I
299 1 [#7;!H0]    N-H
300 1 [#7]~[#7]    N-N
301 1 [#7]~[#8]    N-O
302 1 [#7]~[F]    N-F
303 1 [#7]~[#14]    N-Si
304 1 [#7]~[#15]    N-P
305 1 [#7]~[#16]    N-S
306 1 [#7]~[Cl]    N-Cl
307 1 [#7]~[Br]    N-Br
308 1 [#8;!H0]    O-H
309 1 [#8]~[#8]    O-O
310 1 [#8]~[Mg]    O-Mg
311 1 [#8]~[Na]    O-Na
312 1 [#8]~[Al]    O-Al
313 1 [#8]~[#14]    O-Si
314 1 [#8]~[#15]    O-P
315 1 [#8]~[K]    O-K
316 1 [F]~[#15]    F-P
317 1 [F]~[#16]    F-S
318 1 [Al;!H0]    Al-H
319 1 [Al]~[Cl]    Al-Cl
320 1 [#14;!H0]    Si-H
321 1 [#14]~[#14]    Si-Si
322 1 [#14]~[Cl]    Si-Cl
323 1 [#15;!H0]    P-H
324 1 [#15]~[#15]    P-P
325 1 [#33;!H0]    As-H
326 1 [#33]~[#33]    As-As


# Section 4: Simple atom nearest neighbors - These bits test for the
# presence of atom nearest neighbor patterns, regardless of bond order
# (denoted by "~") or count, but where bond aromaticity (denoted by
# ":") is significant.

327 1 [#6](~Br)(~[#6])    C(~Br)(~C)
328 1 [#6](~Br)(~[#6])(~[#6])    C(~Br)(~C)(~C)
329 1 [#6;!H0](~Br)    C(~Br)(~H)
330 1 c(~Br)(:c)    C(~Br)(:C)
331 1 c(~Br)(:n)    C(~Br)(:N)
332 1 [#6](~[#6])(~[#6])    C(~C)(~C)
333 1 [#6](~[#6])(~[#6])(~[#6])    C(~C)(~C)(~C)
334 1 [#6](~[#6])(~[#6])(~[#6])(~[#6])    C(~C)(~C)(~C)(~C)
335 1 [#6;!H0](~[#6])(~[#6])(~[#6])    C(~C)(~C)(~C)(~H)
336 1 [#6](~[#6])(~[#6])(~[#6])(~[#7])    C(~C)(~C)(~C)(~N)
337 1 [#6](~[#6])(~[#6])(~[#6])(~[#8])    C(~C)(~C)(~C)(~O)
338 1 [#6;!H0](~[#6])(~[#6])(~[#7])    C(~C)(~C)(~H)(~N)
339 1 [#6;!H0](~[#6])(~[#6])(~[#8])    C(~C)(~C)(~H)(~O)
340 1 [#6](~[#6])(~[#6])(~[#7])    C(~C)(~C)(~N)
341 1 [#6](~[#6])(~[#6])(~[#8])    C(~C)(~C)(~O)
342 1 [#6](~[#6])(~Cl)    C(~C)(~Cl)
343 1 [#6;!H0](~[#6])(~Cl)    C(~C)(~Cl)(~H)
344 1 [#6;!H0](~[#6])    C(~C)(~H)
345 1 [#6;!H0](~[#6])(~[#7])    C(~C)(~H)(~N)
346 1 [#6;!H0](~[#6])(~[#8])    C(~C)(~H)(~O)
347 1 [#6;!H0](~[#6])(~[#8])(~[#8])    C(~C)(~H)(~O)(~O)
348 1 [#6;!H0](~[#6])(~[#15])    C(~C)(~H)(~P)
349 1 [#6;!H0](~[#6])(~[#16])    C(~C)(~H)(~S)
350 1 [#6](~[#6])(~I)    C(~C)(~I)
351 1 [#6](~[#6])(~[#7])    C(~C)(~N)
352 1 [#6](~[#6])(~[#8])    C(~C)(~O)
353 1 [#6](~[#6])(~[#16])    C(~C)(~S)
354 1 [#6](~[#6])(~[#14])    C(~C)(~Si)
355 1 c(~[#6])(:c)    C(~C)(:C)
356 1 c(~[#6])(:c)(:c)    C(~C)(:C)(:C)
357 1 c(~[#6])(:c)(:n)    C(~C)(:C)(:N)
358 1 c(~[#6])(:n)    C(~C)(:N)
359 1 c(~[#6])(:n)(:n)    C(~C)(:N)(:N)
360 1 [#6](~Cl)(~Cl)    C(~Cl)(~Cl)
361 1 [#6;!H0](~Cl)    C(~Cl)(~H)
362 1 c(~Cl)(:c)    C(~Cl)(:C)
363 1 [#6](~F)(~F)    C(~F)(~F)
364 1 c(~F)(:c)    C(~F)(:C)
365 1 [#6;!H0](~[#7])    C(~H)(~N)
366 1 [#6;!H0](~[#8])    C(~H)(~O)
367 1 [#6;!H0](~[#8])(~[#8])    C(~H)(~O)(~O)
368 1 [#6;!H0](~[#16])    C(~H)(~S)
369 1 [#6;!H0](~[#14])    C(~H)(~Si)
370 1 [c;!H0](:c)    C(~H)(:C)
371 1 [c;!H0](:c)(:c)    C(~H)(:C)(:C)
372 1 [c;!H0](:c)(:n)    C(~H)(:C)(:N)
373 1 [c;!H0](:n)    C(~H)(:N)
374 1 [#6;!H0;!H1;!H2]    C(~H)(~H)(~H)
375 1 [#6](~[#7])(~[#7])    C(~N)(~N)
376 1 c(~[#7])(:c)    C(~N)(:C)
377 1 c(~[#7])(:c)(:c)    C(~N)(:C)(:C)
378 1 c(~[#7])(:c)(:n)    C(~N)(:C)(:N)
379 1 c(~[#7])(:n)    C(~N)(:N)
380 1 [#6](~[#8])(~[#8])    C(~O)(~O)
381 1 c(~[#8])(:c)    C(~O)(:C)
382 1 c(~[#8])(:c)(:c)    C(~O)(:C)(:C)
383 1 c(~[#16])(:c)    C(~S)(:C)
384 1 c(:c)(:c)    C(:C)(:C)
385 1 c(:c)(:c)(:c)    C(:C)(:C)(:C)
386 1 c(:c)(:c)(:n)    C(:C)(:C)(:N)
387 1 c(:c)(:n)    C(:C)(:N)
388 1 c(:c)(:n)(:n)    C(:C)(:N)(:N)
389 1 c(:n)(:n)    C(:N)(:N)
390 1 [#7](~[#6])(~[#6])    N(~C)(~C)
391 1 [#7](~[#6])(~[#6])(~[#6])    N(~C)(~C)(~C)
392 1 [#7;!H0](~[#6])(~[#6])    N(~C)(~C)(~H)
393 1 [#7;!H0](~[#6])    N(~C)(~H)
394 1 [#7;!H0](~[#6])(~[#7])    N(~C)(~H)(~N)
395 1 [#7](~[#6])(~[#8])    N(~C)(~O)
396 1 n(~[#6])(:c)    N(~C)(:C)
397 1 n(~[#6])(:c)(:c)    N(~C)(:C)(:C)
398 1 [#7;!H0](~[#7])    N(~H)(~N)
399 1 [n;!H0](:c)    N(~H)(:C)
400 1 [n;!H0](:c)(:c)    N(~H)(:C)(:C)
401 1 [#7](~[#8])(~[#8])    N(~O)(~O)
402 1 n(~[#8])(:o)    N(~O)(:O)
403 1 n(:c)(:c)    N(:C)(:C)
404 1 n(:c)(:c)(:c)    N(:C)(:C)(:C)
405 1 [#8](~[#6])(~[#6])    O(~C)(~C)
406 1 [#8;!H0](~[#6])    O(~C)(~H)
407 1 [#8](~[#6])(~[#15])    O(~C)(~P)
408 1 [#8;!H0](~[#16])    O(~H)(~S)
409 1 o(:c)(:c)    O(:C)(:C)
410 1 [#15](~[#6])(~[#6])    P(~C)(~C)
411 1 [#15](~[#8])(~[#8])    P(~O)(~O)
412 1 [#16](~[#6])(~[#6])    S(~C)(~C)
413 1 [#16;!H0](~[#6])    S(~C)(~H)
414 1 [#16](~[#6])(~[#8])    S(~C)(~O)
415 1 [#14](~[#6])(~[#6])    Si(~C)(~C)


# Section 5: Detailed atom neighborhoods - These bits test for the
# presence of detailed atom neighborhood patterns, regardless of
# count, but where bond orders are specific, bond aromaticity matches
# both single and double bonds, and where "-", "=", and "#" matches a
# single bond, double bond, and triple bond order, respectively.

416 1 [#6]=,:[#6]   C=C
417 1 [#6]#[#6]   C#C
418 1 [#6]=,:[#7]   C=N
419 1 [#6]#[#7]   C#N
420 1 [#6]=,:[#8]   C=O
421 1 [#6]=,:[s,S]   C=S
422 1 [#7]=,:[#7]   N=N
423 1 [#7]=,:[#8]   N=O
424 1 [#7]=,:[#15]   N=P
425 1 [#15]=,:[#8]   P=O
426 1 [#15]=,:[#15]   P=P
427 1 [#6]#[#6]-,:[#6]   C(#C)(-C)
428 1 [#6;!H0]#[#6]   C(#C)(-H)
429 1 [#7]#[#6]-,:[#6]   C(#N)(-C)
430 1 [#6](-,:[#6])(-,:[#6])(=,:[#6])   C(-C)(-C)(=C)
431 1 [#6](-,:[#6])(-,:[#6])(=,:[#7])   C(-C)(-C)(=N)
432 1 [#6](-,:[#6])(-,:[#6])(=,:[#8])   C(-C)(-C)(=O)
433 1 [#6](-,:[#6])(Cl)(=,:[#8])   C(-C)(-Cl)(=O)
434 1 [#6&!H0](-,:[#6])(=,:[#6])   C(-C)(-H)(=C)
435 1 [#6&!H0](-,:[#6])(=,:[#7])   C(-C)(-H)(=N)
436 1 [#6&!H0](-,:[#6])(=,:[#8])   C(-C)(-H)(=O)
437 1 [#6](-,:[#6])(-,:[#7])(=,:[#6])   C(-C)(-N)(=C)
438 1 [#6](-,:[#6])(-,:[#7])(=,:[#7])   C(-C)(-N)(=N)
439 1 [#6](-,:[#6])(-,:[#7])(=,:[#8])   C(-C)(-N)(=O)
440 1 [#6](-,:[#6])(-,:[#8])(=,:[#8])   C(-C)(-O)(=O)
441 1 [#6](-,:[#6])(=,:[#6])   C(-C)(=C)
442 1 [#6](-,:[#6])(=,:[#7])   C(-C)(=N)
443 1 [#6](-,:[#6])(=,:[#8])   C(-C)(=O)
444 1 [#6](Cl)(=,:[#8])   C(-Cl)(=O)
445 1 [#6;!H0](-,:[#7])(=,:[#6])   C(-H)(-N)(=C)
446 1 [#6;!H0](=,:[#6])   C(-H)(=C)
447 1 [#6;!H0](=,:[#7])   C(-H)(=N)
448 1 [#6;!H0](=,:[#8])   C(-H)(=O)
449 1 [#6](-,:[#7])(=,:[#6])   C(-N)(=C)
450 1 [#6](-,:[#7])(=,:[#7])   C(-N)(=N)
451 1 [#6](-,:[#7])(=,:[#8])   C(-N)(=O)
452 1 [#6](-,:[#8])(=,:[#8])   C(-O)(=O)
453 1 [#7](-,:[#6])(=,:[#6])   N(-C)(=C)
454 1 [#7](-,:[#6])(=,:[#8])   N(-C)(=O)
455 1 [#7](-,:[#8])(=,:[#8])   N(-O)(=O)
456 1 [#15](-,:[#8])(=,:[#8])   P(-O)(=O)
457 1 [#16](-,:[#6])(=,:[#8])   S(-C)(=O)
458 1 [#16](-,:[#8])(=,:[#8])   S(-O)(=O)
459 1 [#16](=,:[#8])(=,:[#8])   S(=O)(=O)

# Section 6: Simple SMARTS patterns - These bits test for the presence
# of simple SMARTS patterns, regardless of count, but where bond
# orders are specific and bond aromaticity matches both single and
# double bonds.

460 1 [#6]-,:[#6]-,:[#6]#C   C-C-C#C
461 1 [#8]-,:[#6]-,:[#6]=,:[#7]   O-C-C=N
462 1 [#8]-,:[#6]-,:[#6]=,:[#8]   O-C-C=O
463 1 n:c-,:[#16;!H0]   N:C-S-[#1]
464 1 [#7]-,:[#6]-,:[#6]=,:[#6]   N-C-C=C
465 1 [#8]=,:[#16]-,:[#6]-,:[#6]   O=S-C-C
466 1 N#[#6]-,:[#6]=,:[#6]   N#C-C=C
467 1 [#6]=,:[#7]-,:[#7]-,:[#6]   C=N-N-C
468 1 [#8]=,:[#16]-,:[#6]-,:[#7]   O=S-C-N
469 1 [#16]-,:[#16]-,:c:c   S-S-C:C
470 1 c:c-,:[#6]=,:[#6]   C:C-C=C
471 1 s:c:c:c   S:C:C:C
472 1 c:n:c-,:[#6]   C:N:C-C
473 1 [#16]-,:c:n:c   S-C:N:C
474 1 s:c:c:n   S:C:C:N
475 1 [#16]-,:[#6]=,:[#7]-,:[#6]   S-C=N-C
476 1 [#6]-,:[#8]-,:[#6]=,:[#6]   C-O-C=C
477 1 [#7]-,:[#7]-,:c:c   N-N-C:C
478 1 [#16]-,:[#6]=,:[#7;!H0]   S-C=N-[#1]
479 1 [#16]-,:[#6]-,:[#16]-,:[#6]   S-C-S-C
480 1 c:s:c-,:[#6]   C:S:C-C
481 1 [#8]-,:[#16]-,:c:c   O-S-C:C
482 1 c:n-,:c:c   C:N-C:C
483 1 [#7]-,:[#16]-,:c:c   N-S-C:C
484 1 [#7]-,:c:n:c   N-C:N:C
485 1 n:c:c:n   N:C:C:N
486 1 [#7]-,:c:n:n   N-C:N:N
487 1 [#7]-,:[#6]=,:[#7]-,:[#6]   N-C=N-C
488 1 [#7]-,:[#6]=,:[#7;!H0]   N-C=N-[#1]
489 1 [#7]-,:[#6]-,:[#16]-,:[#6]   N-C-S-C
490 1 [#6]-,:[#6]-,:[#6]=,:[#6]   C-C-C=C
491 1 [#6]-,:n:[c;!H0]   C-N:C-[#1]
492 1 [#7]-,:c:o:c   N-C:O:C
493 1 [#8]=,:[#6]-,:c:c   O=C-C:C
494 1 [#8]=,:[#6]-,:c:n   O=C-C:N
495 1 [#6]-,:[#7]-,:c:c   C-N-C:C
496 1 n:n-,:[#6;!H0]   N:N-C-[#1]
497 1 [#8]-,:c:c:n   O-C:C:N
498 1 [#8]-,:[#6]=,:[#6]-,:[#6]   O-C=C-C
499 1 [#7]-,:c:c:n   N-C:C:N
500 1 [#6]-,:[#16]-,:c:c   C-S-C:C
501 1 Cl-,:c:c-,:[#6]   Cl-C:C-C
502 1 [#7]-,:[#6]=,:[#6;!H0]   N-C=C-[#1]
503 1 Cl-,:c:[c;!H0]   Cl-C:C-[#1]
504 1 n:c:n-,:[#6]   N:C:N-C
505 1 Cl-,:c:c-,:[#8]   Cl-C:C-O
506 1 [#6]-,:c:n:c   C-C:N:C
507 1 [#6]-,:[#6]-,:[#16]-,:[#6]   C-C-S-C
508 1 [#16]=,:[#6]-,:[#7]-,:[#6]   S=C-N-C
509 1 Br-,:c:c-,:[#6]   Br-C:C-C
510 1 [#7;!H0]-,:[#7;!H0]   [#1]-N-N-[#1]
511 1 [#16]=,:[#6]-,:[#7;!H0]   S=C-N-[#1]
512 1 [#6]-,:[#33]-,:[#8;!H0]   C-[As]-O-[#1]
513 1 s:c:[c;!H0]   S:C:C-[#1]
514 1 [#8]-,:[#7]-,:[#6]-,:[#6]   O-N-C-C
515 1 [#7]-,:[#7]-,:[#6]-,:[#6]   N-N-C-C
516 1 [#6;!H0]=,:[#6;!H0]   [#1]-C=C-[#1]
517 1 [#7]-,:[#7]-,:[#6]-,:[#7]   N-N-C-N
518 1 [#8]=,:[#6]-,:[#7]-,:[#7]   O=C-N-N
519 1 [#7]=,:[#6]-,:[#7]-,:[#6]   N=C-N-C
520 1 [#6]=,:[#6]-,:c:c   C=C-C:C
521 1 c:n-,:[#6;!H0]   C:N-C-[#1]
522 1 [#6]-,:[#7]-,:[#7;!H0]   C-N-N-[#1]
523 1 n:c:c-,:[#6]   N:C:C-C
524 1 [#6]-,:[#6]=,:[#6]-,:[#6]   C-C=C-C
525 1 [#33]-,:c:[c;!H0]   [As]-C:C-[#1]
526 1 Cl-,:c:c-,:Cl   Cl-C:C-Cl
527 1 c:c:[n;!H0]   C:C:N-[#1]
528 1 [#7;!H0]-,:[#6;!H0]   [#1]-N-C-[#1]
529 1 Cl-,:[#6]-,:[#6]-,:Cl   Cl-C-C-Cl
530 1 n:c-,:c:c   N:C-C:C
531 1 [#16]-,:c:c-,:[#6]   S-C:C-C
532 1 [#16]-,:c:[c;!H0]   S-C:C-[#1]
533 1 [#16]-,:c:c-,:[#7]   S-C:C-N
534 1 [#16]-,:c:c-,:[#8]   S-C:C-O
535 1 [#8]=,:[#6]-,:[#6]-,:[#6]   O=C-C-C
536 1 [#8]=,:[#6]-,:[#6]-,:[#7]   O=C-C-N
537 1 [#8]=,:[#6]-,:[#6]-,:[#8]   O=C-C-O
538 1 [#7]=,:[#6]-,:[#6]-,:[#6]   N=C-C-C
539 1 [#7]=,:[#6]-,:[#6;!H0]   N=C-C-[#1]
540 1 [#6]-,:[#7]-,:[#6;!H0]   C-N-C-[#1]
541 1 [#8]-,:c:c-,:[#6]   O-C:C-C
542 1 [#8]-,:c:[c;!H0]   O-C:C-[#1]
543 1 [#8]-,:c:c-,:[#7]   O-C:C-N
544 1 [#8]-,:c:c-,:[#8]   O-C:C-O
545 1 [#7]-,:c:c-,:[#6]   N-C:C-C
546 1 [#7]-,:c:[c;!H0]   N-C:C-[#1]
547 1 [#7]-,:c:c-,:[#7]   N-C:C-N
548 1 [#8]-,:[#6]-,:c:c   O-C-C:C
549 1 [#7]-,:[#6]-,:c:c   N-C-C:C
550 1 Cl-,:[#6]-,:[#6]-,:[#6]   Cl-C-C-C
551 1 Cl-,:[#6]-,:[#6]-,:[#8]   Cl-C-C-O
552 1 c:c-,:c:c   C:C-C:C
553 1 [#8]=,:[#6]-,:[#6]=,:[#6]   O=C-C=C
554 1 Br-,:[#6]-,:[#6]-,:[#6]   Br-C-C-C
555 1 [#7]=,:[#6]-,:[#6]=,:[#6]   N=C-C=C
556 1 [#6]=,:[#6]-,:[#6]-,:[#6]   C=C-C-C
557 1 n:c-,:[#8;!H0]   N:C-O-[#1]
558 1 [#8]=,:[#7]-,:c:c   O=N-C:C
559 1 [#8]-,:[#6]-,:[#7;!H0]   O-C-N-[#1]
560 1 [#7]-,:[#6]-,:[#7]-,:[#6]   N-C-N-C
561 1 Cl-,:[#6]-,:[#6]=,:[#8]   Cl-C-C=O
562 1 Br-,:[#6]-,:[#6]=,:[#8]   Br-C-C=O
563 1 [#8]-,:[#6]-,:[#8]-,:[#6]   O-C-O-C
564 1 [#6]=,:[#6]-,:[#6]=,:[#6]   C=C-C=C
565 1 c:c-,:[#8]-,:[#6]   C:C-O-C
566 1 [#8]-,:[#6]-,:[#6]-,:[#7]   O-C-C-N
567 1 [#8]-,:[#6]-,:[#6]-,:[#8]   O-C-C-O
568 1 N#[#6]-,:[#6]-,:[#6]   N#C-C-C
569 1 [#7]-,:[#6]-,:[#6]-,:[#7]   N-C-C-N
570 1 c:c-,:[#6]-,:[#6]   C:C-C-C
571 1 [#6;!H0]-,:[#8;!H0]   [#1]-C-O-[#1]
572 1 n:c:n:c   N:C:N:C
573 1 [#8]-,:[#6]-,:[#6]=,:[#6]   O-C-C=C
574 1 [#8]-,:[#6]-,:c:c-,:[#6]   O-C-C:C-C
575 1 [#8]-,:[#6]-,:c:c-,:[#8]   O-C-C:C-O
576 1 [#7]=,:[#6]-,:c:[c;!H0]   N=C-C:C-[#1]
577 1 c:c-,:[#7]-,:c:c   C:C-N-C:C
578 1 [#6]-,:c:c-,:c:c   C-C:C-C:C
579 1 [#8]=,:[#6]-,:[#6]-,:[#6]-,:[#6]   O=C-C-C-C
580 1 [#8]=,:[#6]-,:[#6]-,:[#6]-,:[#7]   O=C-C-C-N
581 1 [#8]=,:[#6]-,:[#6]-,:[#6]-,:[#8]   O=C-C-C-O
582 1 [#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]   C-C-C-C-C
583 1 Cl-,:c:c-,:[#8]-,:[#6]   Cl-C:C-O-C
584 1 c:c-,:[#6]=,:[#6]-,:[#6]   C:C-C=C-C
585 1 [#6]-,:c:c-,:[#7]-,:[#6]   C-C:C-N-C
586 1 [#6]-,:[#16]-,:[#6]-,:[#6]-,:[#6]   C-S-C-C-C
587 1 [#7]-,:c:c-,:[#8;!H0]   N-C:C-O-[#1]
588 1 [#8]=,:[#6]-,:[#6]-,:[#6]=,:[#8]   O=C-C-C=O
589 1 [#6]-,:c:c-,:[#8]-,:[#6]   C-C:C-O-C
590 1 [#6]-,:c:c-,:[#8;!H0]   C-C:C-O-[#1]
591 1 Cl-,:[#6]-,:[#6]-,:[#6]-,:[#6]   Cl-C-C-C-C
592 1 [#7]-,:[#6]-,:[#6]-,:[#6]-,:[#6]   N-C-C-C-C
593 1 [#7]-,:[#6]-,:[#6]-,:[#6]-,:[#7]   N-C-C-C-N
594 1 [#6]-,:[#8]-,:[#6]-,:[#6]=,:[#6]   C-O-C-C=C
595 1 c:c-,:[#6]-,:[#6]-,:[#6]   C:C-C-C-C
596 1 [#7]=,:[#6]-,:[#7]-,:[#6]-,:[#6]   N=C-N-C-C
597 1 [#8]=,:[#6]-,:[#6]-,:c:c   O=C-C-C:C
598 1 Cl-,:c:c:c-,:[#6]   Cl-C:C:C-C
599 1 [#6;!H0]-,:[#6]=,:[#6;!H0]   [#1]-C-C=C-[#1]
600 1 [#7]-,:c:c:c-,:[#6]   N-C:C:C-C
601 1 [#7]-,:c:c:c-,:[#7]   N-C:C:C-N
602 1 [#8]=,:[#6]-,:[#6]-,:[#7]-,:[#6]   O=C-C-N-C
603 1 [#6]-,:c:c:c-,:[#6]   C-C:C:C-C
604 1 [#6]-,:[#8]-,:[#6]-,:c:c   C-O-C-C:C
605 1 [#8]=,:[#6]-,:[#6]-,:[#8]-,:[#6]   O=C-C-O-C
606 1 [#8]-,:c:c-,:[#6]-,:[#6]   O-C:C-C-C
607 1 [#7]-,:[#6]-,:[#6]-,:c:c   N-C-C-C:C
608 1 [#6]-,:[#6]-,:[#6]-,:c:c   C-C-C-C:C
609 1 Cl-,:[#6]-,:[#6]-,:[#7]-,:[#6]   Cl-C-C-N-C
610 1 [#6]-,:[#8]-,:[#6]-,:[#8]-,:[#6]   C-O-C-O-C
611 1 [#7]-,:[#6]-,:[#6]-,:[#7]-,:[#6]   N-C-C-N-C
612 1 [#7]-,:[#6]-,:[#8]-,:[#6]-,:[#6]   N-C-O-C-C
613 1 [#6]-,:[#7]-,:[#6]-,:[#6]-,:[#6]   C-N-C-C-C
614 1 [#6]-,:[#6]-,:[#8]-,:[#6]-,:[#6]   C-C-O-C-C
615 1 [#7]-,:[#6]-,:[#6]-,:[#8]-,:[#6]   N-C-C-O-C
616 1 c:c:n:n:c   C:C:N:N:C
617 1 [#6]-,:[#6]-,:[#6]-,:[#8;!H0]   C-C-C-O-[#1]
618 1 c:c-,:[#6]-,:c:c   C:C-C-C:C
619 1 [#8]-,:[#6]-,:[#6]=,:[#6]-,:[#6]   O-C-C=C-C
620 1 c:c-,:[#8]-,:[#6]-,:[#6]   C:C-O-C-C
621 1 [#7]-,:c:c:c:n   N-C:C:C:N
622 1 [#8]=,:[#6]-,:[#8]-,:c:c   O=C-O-C:C
623 1 [#8]=,:[#6]-,:c:c-,:[#6]   O=C-C:C-C
624 1 [#8]=,:[#6]-,:c:c-,:[#7]   O=C-C:C-N
625 1 [#8]=,:[#6]-,:c:c-,:[#8]   O=C-C:C-O
626 1 [#6]-,:[#8]-,:c:c-,:[#6]   C-O-C:C-C
627 1 [#8]=,:[#33]-,:c:c:c   O=[As]-C:C:C
628 1 [#6]-,:[#7]-,:[#6]-,:c:c   C-N-C-C:C
629 1 [#16]-,:c:c:c-,:[#7]   S-C:C:C-N
630 1 [#8]-,:c:c-,:[#8]-,:[#6]   O-C:C-O-C
631 1 [#8]-,:c:c-,:[#8;!H0]   O-C:C-O-[#1]
632 1 [#6]-,:[#6]-,:[#8]-,:c:c   C-C-O-C:C
633 1 [#7]-,:[#6]-,:c:c-,:[#6]   N-C-C:C-C
634 1 [#6]-,:[#6]-,:c:c-,:[#6]   C-C-C:C-C
635 1 [#7]-,:[#7]-,:[#6]-,:[#7;!H0]   N-N-C-N-[#1]
636 1 [#6]-,:[#7]-,:[#6]-,:[#7]-,:[#6]   C-N-C-N-C
637 1 [#8]-,:[#6]-,:[#6]-,:[#6]-,:[#6]   O-C-C-C-C
638 1 [#8]-,:[#6]-,:[#6]-,:[#6]-,:[#7]   O-C-C-C-N
639 1 [#8]-,:[#6]-,:[#6]-,:[#6]-,:[#8]   O-C-C-C-O
640 1 [#6]=,:[#6]-,:[#6]-,:[#6]-,:[#6]   C=C-C-C-C
641 1 [#8]-,:[#6]-,:[#6]-,:[#6]=,:[#6]   O-C-C-C=C
642 1 [#8]-,:[#6]-,:[#6]-,:[#6]=,:[#8]   O-C-C-C=O
643 1 [#6;!H0]-,:[#6]-,:[#7;!H0]   [#1]-C-C-N-[#1]
644 1 [#6]-,:[#6]=,:[#7]-,:[#7]-,:[#6]   C-C=N-N-C
645 1 [#8]=,:[#6]-,:[#7]-,:[#6]-,:[#6]   O=C-N-C-C
646 1 [#8]=,:[#6]-,:[#7]-,:[#6;!H0]   O=C-N-C-[#1]
647 1 [#8]=,:[#6]-,:[#7]-,:[#6]-,:[#7]   O=C-N-C-N
648 1 [#8]=,:[#7]-,:c:c-,:[#7]   O=N-C:C-N
649 1 [#8]=,:[#7]-,:c:c-,:[#8]   O=N-C:C-O
650 1 [#8]=,:[#6]-,:[#7]-,:[#6]=,:[#8]   O=C-N-C=O
651 1 [#8]-,:c:c:c-,:[#6]   O-C:C:C-C
652 1 [#8]-,:c:c:c-,:[#7]   O-C:C:C-N
653 1 [#8]-,:c:c:c-,:[#8]   O-C:C:C-O
654 1 [#7]-,:[#6]-,:[#7]-,:[#6]-,:[#6]   N-C-N-C-C
655 1 [#8]-,:[#6]-,:[#6]-,:c:c   O-C-C-C:C
656 1 [#6]-,:[#6]-,:[#7]-,:[#6]-,:[#6]   C-C-N-C-C
657 1 [#6]-,:[#7]-,:c:c-,:[#6]   C-N-C:C-C
658 1 [#6]-,:[#6]-,:[#16]-,:[#6]-,:[#6]   C-C-S-C-C
659 1 [#8]-,:[#6]-,:[#6]-,:[#7]-,:[#6]   O-C-C-N-C
660 1 [#6]-,:[#6]=,:[#6]-,:[#6]-,:[#6]   C-C=C-C-C
661 1 [#8]-,:[#6]-,:[#8]-,:[#6]-,:[#6]   O-C-O-C-C
662 1 [#8]-,:[#6]-,:[#6]-,:[#8]-,:[#6]   O-C-C-O-C
663 1 [#8]-,:[#6]-,:[#6]-,:[#8;!H0]   O-C-C-O-[#1]
664 1 [#6]-,:[#6]=,:[#6]-,:[#6]=,:[#6]   C-C=C-C=C
665 1 [#7]-,:c:c-,:[#6]-,:[#6]   N-C:C-C-C
666 1 [#6]=,:[#6]-,:[#6]-,:[#8]-,:[#6]   C=C-C-O-C
667 1 [#6]=,:[#6]-,:[#6]-,:[#8;!H0]   C=C-C-O-[#1]
668 1 [#6]-,:c:c-,:[#6]-,:[#6]   C-C:C-C-C
669 1 Cl-,:c:c-,:[#6]=,:[#8]   Cl-C:C-C=O
670 1 Br-,:c:c:c-,:[#6]   Br-C:C:C-C
671 1 [#8]=,:[#6]-,:[#6]=,:[#6]-,:[#6]   O=C-C=C-C
672 1 [#8]=,:[#6]-,:[#6]=,:[#6;!H0]   O=C-C=C-[#1]
673 1 [#8]=,:[#6]-,:[#6]=,:[#6]-,:[#7]   O=C-C=C-N
674 1 [#7]-,:[#6]-,:[#7]-,:c:c   N-C-N-C:C
675 1 Br-,:[#6]-,:[#6]-,:c:c   Br-C-C-C:C
676 1 N#[#6]-,:[#6]-,:[#6]-,:[#6]   N#C-C-C-C
677 1 [#6]-,:[#6]=,:[#6]-,:c:c   C-C=C-C:C
678 1 [#6]-,:[#6]-,:[#6]=,:[#6]-,:[#6]   C-C-C=C-C
679 1 [#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]   C-C-C-C-C-C
680 1 [#8]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]   O-C-C-C-C-C
681 1 [#8]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#8]   O-C-C-C-C-O
682 1 [#8]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#7]   O-C-C-C-C-N
683 1 [#7]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]   N-C-C-C-C-C
684 1 [#8]=,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]   O=C-C-C-C-C
685 1 [#8]=,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#7]   O=C-C-C-C-N
686 1 [#8]=,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#8]   O=C-C-C-C-O
687 1 [#8]=,:[#6]-,:[#6]-,:[#6]-,:[#6]=,:[#8]   O=C-C-C-C=O
688 1 [#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]   C-C-C-C-C-C-C
689 1 [#8]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]   O-C-C-C-C-C-C
690 1 [#8]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#8]   O-C-C-C-C-C-O
691 1 [#8]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#7]   O-C-C-C-C-C-N
692 1 [#8]=,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]   O=C-C-C-C-C-C
693 1 [#8]=,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#8]   O=C-C-C-C-C-O
694 1 [#8]=,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]=,:[#8]   O=C-C-C-C-C=O
695 1 [#8]=,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#7]   O=C-C-C-C-C-N
696 1 [#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]   C-C-C-C-C-C-C-C
697 1 [#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6](-,:[#6])-,:[#6]   C-C-C-C-C-C(C)-C
698 1 [#8]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]   O-C-C-C-C-C-C-C
699 1 [#8]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6](-,:[#6])-,:[#6]   O-C-C-C-C-C(C)-C
700 1 [#8]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#8]-,:[#6]   O-C-C-C-C-C-O-C
701 1 [#8]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6](-,:[#8])-,:[#6]   O-C-C-C-C-C(O)-C
702 1 [#8]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#7]-,:[#6]   O-C-C-C-C-C-N-C
703 1 [#8]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6](-,:[#7])-,:[#6]   O-C-C-C-C-C(N)-C
704 1 [#8]=,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6]   O=C-C-C-C-C-C-C
705 1 [#8]=,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6](-,:[#8])-,:[#6]   O=C-C-C-C-C(O)-C
706 1 [#8]=,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6](=,:[#8])-,:[#6]   O=C-C-C-C-C(=O)-C
707 1 [#8]=,:[#6]-,:[#6]-,:[#6]-,:[#6]-,:[#6](-,:[#7])-,:[#6]   O=C-C-C-C-C(N)-C
708 1 [#6]-,:[#6](-,:[#6])-,:[#6]-,:[#6]   C-C(C)-C-C
709 1 [#6]-,:[#6](-,:[#6])-,:[#6]-,:[#6]-,:[#6]   C-C(C)-C-C-C
710 1 [#6]-,:[#6]-,:[#6](-,:[#6])-,:[#6]-,:[#6]   C-C-C(C)-C-C
711 1 [#6]-,:[#6](-,:[#6])(-,:[#6])-,:[#6]-,:[#6]   C-C(C)(C)-C-C
712 1 [#6]-,:[#6](-,:[#6])-,:[#6](-,:[#6])-,:[#6]       C-C(C)-C(C)-C

# Section 7: Complex SMARTS patterns - These bits test for the
# presence of complex SMARTS patterns, regardless of count, but where
# bond orders and bond aromaticity are specific.

713 1 [#6]c1ccc([#6])cc1   Cc1ccc(C)cc1
714 1 [#6]c1ccc([#8])cc1   Cc1ccc(O)cc1
715 1 [#6]c1ccc([#16])cc1   Cc1ccc(S)cc1
716 1 [#6]c1ccc([#7])cc1   Cc1ccc(N)cc1
717 1 [#6]c1ccc(Cl)cc1   Cc1ccc(Cl)cc1
718 1 [#6]c1ccc(Br)cc1   Cc1ccc(Br)cc1
719 1 [#8]c1ccc([#8])cc1   Oc1ccc(O)cc1
720 1 [#8]c1ccc([#16])cc1   Oc1ccc(S)cc1
721 1 [#8]c1ccc([#7])cc1   Oc1ccc(N)cc1
722 1 [#8]c1ccc(Cl)cc1   Oc1ccc(Cl)cc1
723 1 [#8]c1ccc(Br)cc1   Oc1ccc(Br)cc1
724 1 [#16]c1ccc([#16])cc1   Sc1ccc(S)cc1
725 1 [#16]c1ccc([#7])cc1   Sc1ccc(N)cc1
726 1 [#16]c1ccc(Cl)cc1   Sc1ccc(Cl)cc1
727 1 [#16]c1ccc(Br)cc1   Sc1ccc(Br)cc1
728 1 [#7]c1ccc([#7])cc1   Nc1ccc(N)cc1
729 1 [#7]c1ccc(Cl)cc1   Nc1ccc(Cl)cc1
730 1 [#7]c1ccc(Br)cc1   Nc1ccc(Br)cc1
731 1 Clc1ccc(Cl)cc1   Clc1ccc(Cl)cc1
732 1 Clc1ccc(Br)cc1   Clc1ccc(Br)cc1
733 1 Brc1ccc(Br)cc1   Brc1ccc(Br)cc1
734 1 [#6]c1cc([#6])ccc1   Cc1cc(C)ccc1
735 1 [#6]c1cc([#8])ccc1   Cc1cc(O)ccc1
736 1 [#6]c1cc([#16])ccc1   Cc1cc(S)ccc1
737 1 [#6]c1cc([#7])ccc1   Cc1cc(N)ccc1
738 1 [#6]c1cc(Cl)ccc1   Cc1cc(Cl)ccc1
739 1 [#6]c1cc(Br)ccc1   Cc1cc(Br)ccc1
740 1 [#8]c1cc([#8])ccc1   Oc1cc(O)ccc1
741 1 [#8]c1cc([#16])ccc1   Oc1cc(S)ccc1
742 1 [#8]c1cc([#7])ccc1   Oc1cc(N)ccc1
743 1 [#8]c1cc(Cl)ccc1   Oc1cc(Cl)ccc1
744 1 [#8]c1cc(Br)ccc1   Oc1cc(Br)ccc1
745 1 [#16]c1cc([#16])ccc1   Sc1cc(S)ccc1
746 1 [#16]c1cc([#7])ccc1   Sc1cc(N)ccc1
747 1 [#16]c1cc(Cl)ccc1   Sc1cc(Cl)ccc1
748 1 [#16]c1cc(Br)ccc1   Sc1cc(Br)ccc1
749 1 [#7]c1cc([#7])ccc1   Nc1cc(N)ccc1
750 1 [#7]c1cc(Cl)ccc1   Nc1cc(Cl)ccc1
751 1 [#7]c1cc(Br)ccc1   Nc1cc(Br)ccc1
752 1 Clc1cc(Cl)ccc1   Clc1cc(Cl)ccc1
753 1 Clc1cc(Br)ccc1   Clc1cc(Br)ccc1
754 1 Brc1cc(Br)ccc1   Brc1cc(Br)ccc1
755 1 [#6]c1c([#6])cccc1   Cc1c(C)cccc1
756 1 [#6]c1c([#8])cccc1   Cc1c(O)cccc1
757 1 [#6]c1c([#16])cccc1   Cc1c(S)cccc1
758 1 [#6]c1c([#7])cccc1   Cc1c(N)cccc1
759 1 [#6]c1c(Cl)cccc1   Cc1c(Cl)cccc1
760 1 [#6]c1c(Br)cccc1   Cc1c(Br)cccc1
761 1 [#8]c1c([#8])cccc1   Oc1c(O)cccc1
762 1 [#8]c1c([#16])cccc1   Oc1c(S)cccc1
763 1 [#8]c1c([#7])cccc1   Oc1c(N)cccc1
764 1 [#8]c1c(Cl)cccc1   Oc1c(Cl)cccc1
765 1 [#8]c1c(Br)cccc1   Oc1c(Br)cccc1
766 1 [#16]c1c([#16])cccc1   Sc1c(S)cccc1
767 1 [#16]c1c([#7])cccc1   Sc1c(N)cccc1
768 1 [#16]c1c(Cl)cccc1   Sc1c(Cl)cccc1
769 1 [#16]c1c(Br)cccc1   Sc1c(Br)cccc1
770 1 [#7]c1c([#7])cccc1   Nc1c(N)cccc1
771 1 [#7]c1c(Cl)cccc1   Nc1c(Cl)cccc1
772 1 [#7]c1c(Br)cccc1   Nc1c(Br)cccc1
773 1 Clc1c(Cl)cccc1   Clc1c(Cl)cccc1
774 1 Clc1c(Br)cccc1   Clc1c(Br)cccc1
775 1 Brc1c(Br)cccc1   Brc1c(Br)cccc1
776 1 [#6][#6]1[#6][#6][#6]([#6])[#6][#6]1   CC1CCC(C)CC1
777 1 [#6][#6]1[#6][#6][#6]([#8])[#6][#6]1   CC1CCC(O)CC1
778 1 [#6][#6]1[#6][#6][#6]([#16])[#6][#6]1   CC1CCC(S)CC1
779 1 [#6][#6]1[#6][#6][#6]([#7])[#6][#6]1   CC1CCC(N)CC1
780 1 [#6][#6]1[#6][#6][#6](Cl)[#6][#6]1   CC1CCC(Cl)CC1
781 1 [#6][#6]1[#6][#6][#6](Br)[#6][#6]1   CC1CCC(Br)CC1
782 1 [#8][#6]1[#6][#6][#6]([#8])[#6][#6]1   OC1CCC(O)CC1
783 1 [#8][#6]1[#6][#6][#6]([#16])[#6][#6]1   OC1CCC(S)CC1
784 1 [#8][#6]1[#6][#6][#6]([#7])[#6][#6]1   OC1CCC(N)CC1
785 1 [#8][#6]1[#6][#6][#6](Cl)[#6][#6]1   OC1CCC(Cl)CC1
786 1 [#8][#6]1[#6][#6][#6](Br)[#6][#6]1   OC1CCC(Br)CC1
787 1 [#16][#6]1[#6][#6][#6]([#16])[#6][#6]1   SC1CCC(S)CC1
788 1 [#16][#6]1[#6][#6][#6]([#7])[#6][#6]1   SC1CCC(N)CC1
789 1 [#16][#6]1[#6][#6][#6](Cl)[#6][#6]1   SC1CCC(Cl)CC1
790 1 [#16][#6]1[#6][#6][#6](Br)[#6][#6]1   SC1CCC(Br)CC1
791 1 [#7][#6]1[#6][#6][#6]([#7])[#6][#6]1   NC1CCC(N)CC1
792 1 [#7][#6]1[#6][#6][#6](Cl)[#6][#6]1   NC1CCC(Cl)CC1
793 1 [#7][#6]1[#6][#6][#6](Br)[#6][#6]1   NC1CCC(Br)CC1
794 1 Cl[#6]1[#6][#6][#6](Cl)[#6][#6]1   ClC1CCC(Cl)CC1
795 1 Cl[#6]1[#6][#6][#6](Br)[#6][#6]1   ClC1CCC(Br)CC1
796 1 Br[#6]1[#6][#6][#6](Br)[#6][#6]1   BrC1CCC(Br)CC1
797 1 [#6][#6]1[#6][#6]([#6])[#6][#6][#6]1   CC1CC(C)CCC1
798 1 [#6][#6]1[#6][#6]([#8])[#6][#6][#6]1   CC1CC(O)CCC1
799 1 [#6][#6]1[#6][#6]([#16])[#6][#6][#6]1   CC1CC(S)CCC1
800 1 [#6][#6]1[#6][#6]([#7])[#6][#6][#6]1   CC1CC(N)CCC1
801 1 [#6][#6]1[#6][#6](Cl)[#6][#6][#6]1   CC1CC(Cl)CCC1
802 1 [#6][#6]1[#6][#6](Br)[#6][#6][#6]1   CC1CC(Br)CCC1
803 1 [#8][#6]1[#6][#6]([#8])[#6][#6][#6]1   OC1CC(O)CCC1
804 1 [#8][#6]1[#6][#6]([#16])[#6][#6][#6]1   OC1CC(S)CCC1
805 1 [#8][#6]1[#6][#6]([#7])[#6][#6][#6]1   OC1CC(N)CCC1
806 1 [#8][#6]1[#6][#6](Cl)[#6][#6][#6]1   OC1CC(Cl)CCC1
807 1 [#8][#6]1[#6][#6](Br)[#6][#6][#6]1   OC1CC(Br)CCC1
808 1 [#16][#6]1[#6][#6]([#16])[#6][#6][#6]1   SC1CC(S)CCC1
809 1 [#16][#6]1[#6][#6]([#7])[#6][#6][#6]1   SC1CC(N)CCC1
810 1 [#16][#6]1[#6][#6](Cl)[#6][#6][#6]1   SC1CC(Cl)CCC1
811 1 [#16][#6]1[#6][#6](Br)[#6][#6][#6]1   SC1CC(Br)CCC1
812 1 [#7][#6]1[#6][#6]([#7])[#6][#6][#6]1   NC1CC(N)CCC1
813 1 [#7][#6]1[#6][#6](Cl)[#6][#6][#6]1   NC1CC(Cl)CCC1
814 1 [#7][#6]1[#6][#6](Br)[#6][#6][#6]1   NC1CC(Br)CCC1
815 1 Cl[#6]1[#6][#6](Cl)[#6][#6][#6]1   ClC1CC(Cl)CCC1
816 1 Cl[#6]1[#6][#6](Br)[#6][#6][#6]1   ClC1CC(Br)CCC1
817 1 Br[#6]1[#6][#6](Br)[#6][#6][#6]1   BrC1CC(Br)CCC1
818 1 [#6][#6]1[#6]([#6])[#6][#6][#6][#6]1   CC1C(C)CCCC1
819 1 [#6][#6]1[#6]([#8])[#6][#6][#6][#6]1   CC1C(O)CCCC1
820 1 [#6][#6]1[#6]([#16])[#6][#6][#6][#6]1   CC1C(S)CCCC1
821 1 [#6][#6]1[#6]([#7])[#6][#6][#6][#6]1   CC1C(N)CCCC1
822 1 [#6][#6]1[#6](Cl)[#6][#6][#6][#6]1   CC1C(Cl)CCCC1
823 1 [#6][#6]1[#6](Br)[#6][#6][#6][#6]1   CC1C(Br)CCCC1
824 1 [#8][#6]1[#6]([#8])[#6][#6][#6][#6]1   OC1C(O)CCCC1
825 1 [#8][#6]1[#6]([#16])[#6][#6][#6][#6]1   OC1C(S)CCCC1
826 1 [#8][#6]1[#6]([#7])[#6][#6][#6][#6]1   OC1C(N)CCCC1
827 1 [#8][#6]1[#6](Cl)[#6][#6][#6][#6]1   OC1C(Cl)CCCC1
828 1 [#8][#6]1[#6](Br)[#6][#6][#6][#6]1   OC1C(Br)CCCC1
829 1 [#16][#6]1[#6]([#16])[#6][#6][#6][#6]1   SC1C(S)CCCC1
830 1 [#16][#6]1[#6]([#7])[#6][#6][#6][#6]1   SC1C(N)CCCC1
831 1 [#16][#6]1[#6](Cl)[#6][#6][#6][#6]1   SC1C(Cl)CCCC1
832 1 [#16][#6]1[#6](Br)[#6][#6][#6][#6]1   SC1C(Br)CCCC1
833 1 [#7][#6]1[#6]([#7])[#6][#6][#6][#6]1   NC1C(N)CCCC1
834 1 [#7][#6]1[#6](Cl)[#6][#6][#6][#6]1   NC1C(Cl)CCCC1
835 1 [#7][#6]1[#6](Br)[#6][#6][#6][#6]1   NC1C(Br)CCCC1
836 1 Cl[#6]1[#6](Cl)[#6][#6][#6][#6]1   ClC1C(Cl)CCCC1
837 1 Cl[#6]1[#6](Br)[#6][#6][#6][#6]1   ClC1C(Br)CCCC1
838 1 Br[#6]1[#6](Br)[#6][#6][#6][#6]1   BrC1C(Br)CCCC1
839 1 [#6][#6]1[#6][#6]([#6])[#6][#6]1   CC1CC(C)CC1
840 1 [#6][#6]1[#6][#6]([#8])[#6][#6]1   CC1CC(O)CC1
841 1 [#6][#6]1[#6][#6]([#16])[#6][#6]1   CC1CC(S)CC1
842 1 [#6][#6]1[#6][#6]([#7])[#6][#6]1   CC1CC(N)CC1
843 1 [#6][#6]1[#6][#6](Cl)[#6][#6]1   CC1CC(Cl)CC1
844 1 [#6][#6]1[#6][#6](Br)[#6][#6]1   CC1CC(Br)CC1
845 1 [#8][#6]1[#6][#6]([#8])[#6][#6]1   OC1CC(O)CC1
846 1 [#8][#6]1[#6][#6]([#16])[#6][#6]1   OC1CC(S)CC1
847 1 [#8][#6]1[#6][#6]([#7])[#6][#6]1   OC1CC(N)CC1
848 1 [#8][#6]1[#6][#6](Cl)[#6][#6]1   OC1CC(Cl)CC1
849 1 [#8][#6]1[#6][#6](Br)[#6][#6]1   OC1CC(Br)CC1
850 1 [#16][#6]1[#6][#6]([#16])[#6][#6]1   SC1CC(S)CC1
851 1 [#16][#6]1[#6][#6]([#7])[#6][#6]1   SC1CC(N)CC1
852 1 [#16][#6]1[#6][#6](Cl)[#6][#6]1   SC1CC(Cl)CC1
853 1 [#16][#6]1[#6][#6](Br)[#6][#6]1   SC1CC(Br)CC1
854 1 [#7][#6]1[#6][#6]([#7])[#6][#6]1   NC1CC(N)CC1
855 1 [#7][#6]1[#6][#6](Cl)[#6][#6]1   NC1CC(Cl)CC1
856 1 [#7][#6]1[#6][#6](Br)[#6][#6]1   NC1CC(Br)CC1
857 1 Cl[#6]1[#6][#6](Cl)[#6][#6]1   ClC1CC(Cl)CC1
858 1 Cl[#6]1[#6][#6](Br)[#6][#6]1   ClC1CC(Br)CC1
859 1 Br[#6]1[#6][#6](Br)[#6][#6]1   BrC1CC(Br)CC1
860 1 [#6][#6]1[#6]([#6])[#6][#6][#6]1   CC1C(C)CCC1
861 1 [#6][#6]1[#6]([#8])[#6][#6][#6]1   CC1C(O)CCC1
862 1 [#6][#6]1[#6]([#16])[#6][#6][#6]1   CC1C(S)CCC1
863 1 [#6][#6]1[#6]([#7])[#6][#6][#6]1   CC1C(N)CCC1
864 1 [#6][#6]1[#6](Cl)[#6][#6][#6]1   CC1C(Cl)CCC1
865 1 [#6][#6]1[#6](Br)[#6][#6][#6]1   CC1C(Br)CCC1
866 1 [#8][#6]1[#6]([#8])[#6][#6][#6]1   OC1C(O)CCC1
867 1 [#8][#6]1[#6]([#16])[#6][#6][#6]1   OC1C(S)CCC1
868 1 [#8][#6]1[#6]([#7])[#6][#6][#6]1   OC1C(N)CCC1
869 1 [#8][#6]1[#6](Cl)[#6][#6][#6]1   OC1C(Cl)CCC1
870 1 [#8][#6]1[#6](Br)[#6][#6][#6]1   OC1C(Br)CCC1
871 1 [#16][#6]1[#6]([#16])[#6][#6][#6]1   SC1C(S)CCC1
872 1 [#16][#6]1[#6]([#7])[#6][#6][#6]1   SC1C(N)CCC1
873 1 [#16][#6]1[#6](Cl)[#6][#6][#6]1   SC1C(Cl)CCC1
874 1 [#16][#6]1[#6](Br)[#6][#6][#6]1   SC1C(Br)CCC1
875 1 [#7][#6]1[#6]([#7])[#6][#6][#6]1   NC1C(N)CCC1
876 1 [#7][#6]1[#6](Cl)[#6][#6]1   NC1C(Cl)CC1
877 1 [#7][#6]1[#6](Br)[#6][#6][#6]1   NC1C(Br)CCC1
878 1 Cl[#6]1[#6](Cl)[#6][#6][#6]1   ClC1C(Cl)CCC1
879 1 Cl[#6]1[#6](Br)[#6][#6][#6]1   ClC1C(Br)CCC1
880 1 Br[#6]1[#6](Br)[#6][#6][#6]1   BrC1C(Br)CCC1