1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211
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##############################################################################
# #
# Open Babel file: types.txt #
# #
# Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc. #
# Some portions Copyright (c) 2001-2005 Geoffrey R. Hutchison #
# Part of the Open Babel package, under the GNU General Public License (GPL)#
# #
# Conversion between different external atom types #
# (used by data.cpp:OBTypeTable) #
# #
# First line specifies size of the table: # rows # columns #
# Second line specifies type names used in the code #
# Remaining lines specify equivalent atomic type names in each column #
# #
##############################################################################
192 20
INT ATN HYB MMD MM2 XYZ ALC HAD MCML C3D SYB MOL MAP DRE XED DOK M3D IDX SBN PCM
X 0 0 62 0 X Du 0 X 0 Du 26 X X 21 25 un.0 0 26 0
Mn 25 0 62 0 Mn Du 0 M 258 Mn 26 Mn Mn 20 25 Mn.0 1 26 Mn
Fe 26 0 62 0 Fe Du 0 M 266 Fe 26 Fe Fe 20 25 Fe.6 2 26 Fe
Du 0 0 61 0 Du Du 0 Z 0 Du 26 Du Du 20 25 un.0 3 26 0
C3 6 3 3 1 C C3 4 C 64 C.3 1 C3 C_3 1 5 C.4 4 1 1
C2 6 2 2 2 C C2 3 C 63 C.2 2 C2 C_2 2 1 C.3 5 2 2
C2 6 2 2 38 C C2 3 C 63 C.2 2 C2 C_2 2 1 C.3 6 2 2
C1 6 1 1 4 C C1 2 C 62 C.1 4 C1 C_1 4 1 C.2 7 4 4
Cac 6 2 2 3 C C2 0 C 63 C.2 2 C2 C_2 2 1 C.3 8 2 3
Cbl 6 2 2 3 C C2 3 C 63 C.2 2 C2 C_2 2 1 C.3 9 2 2
C- 6 2 10 27 C C3 4 C 64 C.3 1 C3 C_3 1 1 C.4 10 1 48
N3+ 7 3 32 39 N N3+ 4 N 79 N.4 31 N3 N_3 5 9 N.4 11 31 41
N3 7 3 26 8 N N3 3 N 73 N.3 5 N3 N_3 6 10 N.4 12 5 8
N2 7 2 25 9 N NPL3 2 N 72 N.2 19 N2 N_2 8 8 N.3 13 6 9
Npl 7 2 25 9 N NPL3 3 N 72 N.pl3 19 N2 N_2 9 8 N.3 14 19 9
Naz 7 2 25 37 N N2 0 N 72 N.2 6 N2 N_2 7 8 N.2 15 6 9
N1 7 1 24 10 N N1 0 N 71 N.1 7 N1 N_1 23 8 N.2 16 7 10
Nox 7 2 26 8 N N2 0 N 72 N.4 6 N2 N_2 6 8 N.3 17 31 9
Ntr 7 2 25 9 N N2 0 N 72 N.pl3 6 N2 N_2 8 8 N.3 18 19 9
Ng+ 7 2 35 8 N NPL3 3 N 79 N.pl3 31 N2 N_2 5 9 N.3 19 19 37
O3 8 3 16 6 O O3 2 O 82 O.3 8 O3 O_3 10 12 O.4 20 8 6
Oes 8 3 16 6 O O3 2 O 82 O.3 8 O3 O_2 11 12 O.4 21 8 6
O2 8 2 15 7 O O2 0 O 81 O.2 9 O2 O_2 11 11 O.3 22 9 7
O- 8 2 20 7 O O2 0 O 86 O.co2 9 O2 O_3 26 12 O.R 23 32 42
S3 16 3 49 15 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.4 24 10 15
S 16 3 52 16 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.2 25 10 15
S3+ 16 3 49 16 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.4 26 10 16
S2 16 2 49 17 S S2 0 S 161 S.2 18 S2 S_3 13 14 S.3 27 18 15
Sac 16 2 49 17 S SO 0 S 161 S.3 29 S3 S_3 12 14 S.4 28 10 15
So2 16 3 49 18 S SO2 0 S 161 S.o2 30 S3 S_3 12 14 S.4 29 30 17
Sox 16 2 49 18 S SO2 0 S 161 S.o 30 S3 S_3 12 14 S.4 30 29 17
S 16 3 49 15 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.2 31 10 15
Bac 5 0 54 27 B B 0 B 53 B 26 B2 B_2 20 20 B.0 32 26 26
Box 5 0 54 26 B B 0 B 53 B 26 B2 B_2 20 20 B.0 33 26 26
B 5 0 55 27 B B 0 B 53 B 26 B3 B_3 20 20 B.0 34 26 26
P3 15 3 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 35 12 25
Pac 15 2 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 36 12 25
Pox 15 3 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 37 12 25
P3+ 15 3 53 25 P P3 0 P 154 P.3 12 P3 P_3 14 13 P.4 38 12 25
P 15 3 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 39 12 25
HC 1 0 41 5 H H 0 H 11 H 13 H H_ 15 7 H.1 40 13 5
H- 1 0 45 5 H H 0 H 11 H 13 H H_ 15 6 H.1 41 13 5
H 1 0 48 5 H H 0 H 11 H 13 H H_ 15 6 H.1 42 13 5
H 1 0 48 5 D H 0 H 12 H 13 H H_ 15 6 H.1 43 13 5
DC 1 0 48 36 D H 0 D 19 H 13 D H_ 15 6 H.1 44 13 36
D 1 0 48 36 D H 0 D 19 H 13 D H_ 15 6 H.1 45 13 36
F 9 0 56 11 F F 0 F 91 F 16 F F_ 16 15 F.1 46 16 11
Cl 17 0 57 12 Cl CL 0 L 171 Cl 15 Cl Cl 17 16 Cl.1 47 15 12
Br 35 0 58 13 Br BR 0 R 351 Br 14 Br Br 18 17 Br.1 48 14 13
I 53 0 59 14 I I 0 I 531 I 17 I I_ 19 18 I.1 49 17 14
Ge 32 0 62 31 Ge GE 0 E 324 Ge 26 Ge Ge3 20 25 Ge.4 50 26 Ge
Sn 50 0 62 32 Sn SN 0 X 504 Sn 26 Sn Xx 20 25 Sn.0 51 26 Sn
Pb 82 0 62 33 Pb PB 0 Z 824 Pb 26 Pb Xx 20 25 Pb.0 52 26 Pb
Se 34 0 62 34 Se SE 0 Z 342 Se 26 Se Se3 20 25 Se.4 53 26 34
Te 52 0 62 35 Te TE 0 Z 0 Te 26 Te Te3 20 25 Te.4 54 26 35
O 8 0 23 6 O O 0 Z 82 O.3 8 O O_3 10 12 O.4 55 8 6
Lp 0 0 63 20 Lp Lp 0 Z 10 LP 20 Lp Xx 30 25 ep.1 56 20 20
C- 6 0 10 0 C C2 0 C 61 C.2 2 C-3 Xx 2 5 C.4 57 2 48
C. 6 0 12 0 C C2 0 C 0 C.2 2 C.3 Xx 2 5 C.3 58 2 29
NC 7 0 29 9 N N2 0 N 72 N.2 6 N2 N_2 8 8 N.3 59 6 8
N2+ 7 0 36 9 N N2 0 N 78 N.2 6 N2 N_2 7 8 N.3 60 6 9
Z0 0 0 62 0 Du Du 0 Z 0 Du 26 Xx Xx 20 25 un.0 61 26 0
HO 1 0 42 21 H H 0 H 11 H 13 H H_HB 15 25 H.1 62 13 21
H+ 1 0 44 5 H H 0 H 11 H 13 H H_ 15 6 H.0 63 13 5
HN 1 0 43 23 H H 0 H 11 H 13 H H_HB 15 6 H.1 64 13 23
C3 6 0 3 22 H H 0 C 64 H 13 C3 C_3 1 5 C.4 65 13 1
H 1 0 43 28 H H 0 H 11 H 13 H H_ 15 6 H.1 66 13 5
Cx 6 0 62 29 C C 0 C 64 C 1 Xx Xx 20 5 un.0 67 26 1
N2 7 0 25 40 N N2 0 N 72 N 6 N2 N_2 8 8 N.3 68 26 9
HO 1 0 42 24 O H 0 O 11 O 13 H H_HB 15 6 H.1 69 26 21
W 74 0 62 0 W W 0 W 744 W 26 W Xx 20 25 W.0 70 26 W
Car 6 2 2 2 C C2 3 C 2 C.ar 3 C2 C_R 3 1 C.R 71 3 40
Nar 7 2 25 9 N NPL3 2 N 37 N.ar 11 N2 N_R 8 8 N.R 72 11 9
Nam 7 2 25 9 N NPL3 3 N 9 N.am 28 N2 N_2 8 8 N.3 73 28 9
Na 11 0 25 9 Na Na 0 Z 9 Na 21 NA Na 20 19 Na.6 74 21 Na
K 19 0 0 0 K K 0 Z 190 K 22 K Xx 20 19 K.0 75 22 K
Ca 20 0 0 0 Ca Ca 0 Z 200 Ca 23 CA Ca 20 21 Ca.6 76 23 Ca
Li 3 0 62 0 Li LI 0 M 258 Li 26 Li Li 20 25 Li.0 77 24 Li
Al 13 0 0 0 Al Al 0 Z 133 Al 25 AL Al3 20 20 Al.6 78 25 Al
Si 14 0 60 0 Si Si 4 Z 19 Si 27 SI Si3 20 24 Si.4 79 27 Si
OCO2 8 0 18 47 O O 1 O 47 O.co2 32 O2 O_2 11 1 O.3 80 32 7
C+ 6 2 11 30 C C2 3 C 2 C.cat 33 C2 C_2 2 1 C.3 81 33 30
O2 8 0 15 41 O O2 0 O 81 O.2 9 O2 O_2 11 11 O.R 82 9 7
Pd 46 0 62 464 Pd Du 0 Z 464 Pd 26 Du Du 20 25 Pd.0 83 26 Pd
Pt 78 0 62 464 Pt Du 0 Z 464 Pt 26 Pt Du 20 25 Pt.0 84 26 Pt
Ni 28 0 62 0 Ni Du 0 M 284 Ni 26 Ni Ni 20 25 Ni.0 85 26 Ni
Cu 29 0 62 0 Cu Du 0 M 000 Cu 26 Cu Cu 20 25 Cu.0 86 26 Cu
N4 7 0 32 39 N N3+ 4 N 79 N.4 31 N3 N_3 5 9 N.4 87 31 41
Npl 7 2 25 9 N NPL3 3 N 72 N.pl3N 19 N2 N_2 9 8 N.3 88 19 9
O- 8 2 20 7 O O2 0 O 86 O.co2O 9 O2 O_3 26 12 O.R 89 32 41
C+ 6 2 11 30 C C2 3 C 2 C.catC 33 C2 C_2 2 1 C.3 90 33 30
O 8 2 20 7 O O3 0 O 86 O. 9 O3 O_3 26 12 O.3 91 26 6
C 6 3 3 1 C C3 4 C 64 C. 1 C3 C_3 1 5 C.4 92 26 1
V 23 0 62 0 V Du 0 Z 234 V 0 V Du 20 25 V.0 93 26 V
Zn 30 0 62 0 Zn Zn 0 Z 234 Zn 0 V Zn 20 25 Zn.0 94 26 Zn
Cany 6 0 62 30 C C 3 C 2 C. 33 C C 2 1 C.0 95 26 1
Nany 7 0 62 30 N N 3 N 2 N. 33 N N 2 1 N.0 96 26 8
Oany 8 0 62 30 O O 3 O 2 O. 33 O O 2 1 O.0 97 26 6
Sany 16 0 62 30 S S 3 S 2 S. 33 S S 2 1 S.0 98 26 15
Rar 6 0 62 30 C C 3 C 2 R.ar 33 C C 2 1 C.0 99 26 1
R 6 0 62 30 C C 3 C 2 R. 33 C C 2 1 C.0 100 26 1
Nr 6 0 62 30 C C 3 C 2 Nr. 33 C C 2 1 C.0 101 26 8
O.co2 8 2 20 7 O O2 0 O 86 O.co2 9 O2 O_3 26 12 O.R 102 32 7
So 16 2 49 18 S SO2 0 S 161 S.o2 30 S3 S_3 12 14 S.4 103 30 17
He 2 0 0 0 He 0 0 0 0 He 0 0 0 0 0 0 104 26 He
Be 4 0 0 0 Be 0 0 0 0 Be 0 0 0 0 0 0 105 26 Be
Ne 10 0 0 0 Ne 0 0 0 0 Ne 0 0 0 0 0 0 106 26 Ne
Mg 12 0 0 0 Mg 0 0 0 0 Mg 0 0 0 0 0 0 107 26 Mg
Sc 21 0 0 0 Sc 0 0 0 0 Sc 0 0 0 0 0 0 108 26 Sc
Ti 22 0 0 0 Ti 0 0 0 0 Ti 0 0 0 0 0 0 109 26 Ti
Cr 24 0 0 0 Cr 0 0 0 0 Cr 0 0 0 0 0 0 110 26 Cr
Co 27 0 0 0 Co 0 0 0 0 Co 0 0 0 0 0 0 111 26 Co
Ga 31 0 0 0 Ga 0 0 0 0 Ga 0 0 0 0 0 0 112 26 Ga
As 33 0 0 0 As 0 0 0 0 As 0 0 0 0 0 0 113 26 As
Kr 36 0 0 0 Kr 0 0 0 0 Kr 0 0 0 0 0 0 114 26 Kr
Rb 37 0 0 0 Rb 0 0 0 0 Rb 0 0 0 0 0 0 115 26 Rb
Sr 38 0 0 0 Sr 0 0 0 0 Sr 0 0 0 0 0 0 116 26 Sr
Y 39 0 0 0 Y 0 0 0 0 Y 0 0 0 0 0 0 117 26 Y
Zr 40 0 0 0 Zr 0 0 0 0 Zr 0 0 0 0 0 0 118 26 Zr
Nb 41 0 0 0 Nb 0 0 0 0 Nb 0 0 0 0 0 0 119 26 Nb
Mo 42 0 0 0 Mo 0 0 0 0 Mo 0 0 0 0 0 0 120 26 Mo
Tc 43 0 0 0 Tc 0 0 0 0 Tc 0 0 0 0 0 0 121 26 Tc
Ru 44 0 0 0 Ru 0 0 0 0 Ru 0 0 0 0 0 0 122 26 Ru
Rh 45 0 0 0 Rh 0 0 0 0 Rh 0 0 0 0 0 0 123 26 Rh
Ag 47 0 0 0 Ag 0 0 0 0 Ag 0 0 0 0 0 0 124 26 Ag
Cd 48 0 0 0 Cd 0 0 0 0 Cd 0 0 0 0 0 0 125 26 Cd
In 49 0 0 0 In 0 0 0 0 In 0 0 0 0 0 0 126 26 In
Sb 51 0 0 0 Sb 0 0 0 0 Sb 0 0 0 0 0 0 127 26 Sb
Xe 54 0 0 0 Xe 0 0 0 0 Xe 0 0 0 0 0 0 128 26 Xe
Cs 55 0 0 0 Cs 0 0 0 0 Cs 0 0 0 0 0 0 129 26 Cs
Ba 56 0 0 0 Ba 0 0 0 0 Ba 0 0 0 0 0 0 130 26 Ba
La 57 0 0 0 La 0 0 0 0 La 0 0 0 0 0 0 131 26 La
Ce 58 0 0 0 Ce 0 0 0 0 Ce 0 0 0 0 0 0 132 26 Ce
Pr 59 0 0 0 Pr 0 0 0 0 Pr 0 0 0 0 0 0 133 26 Pr
Nd 60 0 0 0 Nd 0 0 0 0 Nd 0 0 0 0 0 0 134 26 Nd
Pm 61 0 0 0 Pm 0 0 0 0 Pm 0 0 0 0 0 0 135 26 Pm
Sm 62 0 0 0 Sm 0 0 0 0 Sm 0 0 0 0 0 0 136 26 Sm
Eu 63 0 0 0 Eu 0 0 0 0 Eu 0 0 0 0 0 0 137 26 Eu
Gd 64 0 0 0 Gd 0 0 0 0 Gd 0 0 0 0 0 0 138 26 Gd
Tb 65 0 0 0 Tb 0 0 0 0 Tb 0 0 0 0 0 0 139 26 Tb
Dy 66 0 0 0 Dy 0 0 0 0 Dy 0 0 0 0 0 0 140 26 Dy
Ho 67 0 0 0 Ho 0 0 0 0 Ho 0 0 0 0 0 0 141 26 Ho
Er 68 0 0 0 Er 0 0 0 0 Er 0 0 0 0 0 0 142 26 Er
Tm 69 0 0 0 Tm 0 0 0 0 Tm 0 0 0 0 0 0 143 26 Tm
Yb 70 0 0 0 Yb 0 0 0 0 Yb 0 0 0 0 0 0 144 26 Yb
Lu 71 0 0 0 Lu 0 0 0 0 Lu 0 0 0 0 0 0 145 26 Lu
Hf 72 0 0 0 Hf 0 0 0 0 Hf 0 0 0 0 0 0 146 26 Hf
Ta 73 0 0 0 Ta 0 0 0 0 Ta 0 0 0 0 0 0 147 26 Ta
Re 75 0 0 0 Re 0 0 0 0 Re 0 0 0 0 0 0 148 26 Re
Os 76 0 0 0 Os 0 0 0 0 Os 0 0 0 0 0 0 149 26 Os
Ir 77 0 0 0 Ir 0 0 0 0 Ir 0 0 0 0 0 0 150 26 Ir
Au 79 0 0 0 Au 0 0 0 0 Au 0 0 0 0 0 0 151 26 Au
Hg 80 0 0 0 Hg 0 0 0 0 Hg 0 0 0 0 0 0 152 26 Hg
Tl 81 0 0 0 Tl 0 0 0 0 Tl 0 0 0 0 0 0 153 26 Tl
Bi 83 0 0 0 Bi 0 0 0 0 Bi 0 0 0 0 0 0 154 26 Bi
Po 84 0 0 0 Po 0 0 0 0 Po 0 0 0 0 0 0 155 26 Po
At 85 0 0 0 At 0 0 0 0 At 0 0 0 0 0 0 156 26 At
Rn 86 0 0 0 Rn 0 0 0 0 Rn 0 0 0 0 0 0 157 26 Rn
Fr 87 0 0 0 Fr 0 0 0 0 Fr 0 0 0 0 0 0 158 26 Fr
Ra 88 0 0 0 Ra 0 0 0 0 Ra 0 0 0 0 0 0 159 26 Ra
Ac 89 0 0 0 Ac 0 0 0 0 Ac 0 0 0 0 0 0 160 26 Ac
Th 90 0 0 0 Th 0 0 0 0 Th 0 0 0 0 0 0 161 26 Th
Pa 91 0 0 0 Pa 0 0 0 0 Pa 0 0 0 0 0 0 162 26 Pa
U 92 0 0 0 U 0 0 0 0 U 0 0 0 0 0 0 163 26 U
Np 93 0 0 0 Np 0 0 0 0 Np 0 0 0 0 0 0 164 26 Np
Pu 94 0 0 0 Pu 0 0 0 0 Pu 0 0 0 0 0 0 165 26 Pu
Am 95 0 0 0 Am 0 0 0 0 Am 0 0 0 0 0 0 166 26 Am
Cm 96 0 0 0 Cm 0 0 0 0 Cm 0 0 0 0 0 0 167 26 Cm
Bk 97 0 0 0 Bk 0 0 0 0 Bk 0 0 0 0 0 0 168 26 Bk
Cf 98 0 0 0 Cf 0 0 0 0 Cf 0 0 0 0 0 0 169 26 Cf
Es 99 0 0 0 Es 0 0 0 0 Es 0 0 0 0 0 0 170 26 Es
Fm 100 0 0 0 Fm 0 0 0 0 Fm 0 0 0 0 0 0 171 26 Fm
Md 101 0 0 0 Md 0 0 0 0 Md 0 0 0 0 0 0 172 26 Md
No 102 0 0 0 No 0 0 0 0 No 0 0 0 0 0 0 173 26 No
Lr 103 0 0 0 Lr 0 0 0 0 Lr 0 0 0 0 0 0 174 26 Lr
Rf 104 0 0 0 Rf 0 0 0 0 Rf 0 0 0 0 0 0 175 26 Rf
Db 105 0 0 0 Db 0 0 0 0 Db 0 0 0 0 0 0 176 26 Db
Sg 106 0 0 0 Sg 0 0 0 0 Sg 0 0 0 0 0 0 177 26 Sg
Bh 107 0 0 0 Bh 0 0 0 0 Bh 0 0 0 0 0 0 178 26 Bh
Hs 108 0 0 0 Hs 0 0 0 0 Hs 0 0 0 0 0 0 179 26 Hs
Mt 109 0 0 0 Mt 0 0 0 0 Mt 0 0 0 0 0 0 180 26 Mt
Ar 18 0 0 0 Ar 0 0 0 0 Ar 0 0 0 0 0 0 181 26 Ar
B2 5 0 54 26 B B 0 B 53 B 26 B2 B_2 20 20 B.0 182 26 26
B3 5 0 55 27 B B 0 B 53 B 26 B3 B_3 20 20 B.0 183 26 27
N 7 0 62 30 N N 3 N 2 N. 33 N N 2 1 N.0 184 26 8
HS 1 0 42 21 H H 0 H 11 H 13 H H_HB 15 25 H.1 185 26 5
HB 1 0 42 21 H H 0 H 11 H 13 H H_b 15 25 H.1 186 26 5
Oar 8 2 15 7 O O2 0 O 81 O.2 9 O2 O_R 11 11 O.3 187 26 7
O1 8 0 62 30 O O 3 O 2 O. 33 O O_1 2 1 O.0 188 26 7
HO 1 0 42 24 O H 0 O 11 O 13 H H_HB 15 6 H.1 189 26 24
HO 1 0 42 24 O H 0 O 11 O 13 H H_HB 15 6 H.1 190 26 28
O 8 2 20 7 O O3 0 O 86 O. 9 O3 O_3 26 12 O.3 191 26 46
C3 6 3 3 1 C C3 4 C 64 C.3 1 C3 C_3 1 5 C.4 192 1 22
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