cdkbook

Atom Type Lists

The table listed in this Appendix is generated with the following code, listing all six properties of CDK atom types, as outlined in Section 13.1:

Script 21.1 code/ListAllCDKAtomTypes.groovy

factory = AtomTypeFactory.getInstance(
  "org/openscience/cdk/dict/data/cdk-atom-types.owl",
  SilentChemObjectBuilder.getInstance()
);
IAtomType[] types = factory.getAllAtomTypes();
for (IAtomType type : types) {
  lonepairs = type.getProperty(
    CDKConstants.LONE_PAIR_COUNT
  )
  output.append(
    "<tr>" +
    "<td>${type.atomTypeName}</td>" +
    "<td>${type.symbol}</td>" +
    "<td>${type.formalCharge}</td>" +
    "<td>${type.formalNeighbourCount}</td>" +
    (type.hybridization == null
      ? "<td></td>"
      : "<td>${type.hybridization}</td>") +
    (lonepairs == null
      ? "<td></td>"
      : "<td>${lonepairs}</td>") +
    "<td>" + type.getProperty(
      CDKConstants.PI_BOND_COUNT
    ) + "</td></tr>\n")
}

For the Sybyl atom types we can do the same, just by updating to code to load the proper atom type list:

Script 21.2 code/ListAllSybylAtomTypes.groovy

factory = AtomTypeFactory.getInstance(
  "org/openscience/cdk/dict/data/sybyl-atom-types.owl",
  SilentChemObjectBuilder.getInstance()
);

CDK Atom Types

atom type	element symbol	formal charge	number of neighbors	hybridization	number of lone pairs	number of pi bonds
Ag.neutral	Ag	0	0			0
Ag.1	Ag	0	1			0
Ag.plus	Ag	1	0			0
Al.3plus	Al	3	0	S	0	0
Al	Al	0	3	SP3	0	0
Al.3minus	Al	-3	6			0
Ar	Ar	0	0	SP3	4	0
As	As	0	3	SP3	1	0
As.3plus	As	3	0			0
As.plus	As	1	4	SP3	0	0
As.5	As	0	4	SP3	0	1
As.2	As	0	2	SP2	1	1
As.minus	As	-1	6			0
Au.1	Au	0	1		0	0
B	B	0	3	SP3	0	0
B.3plus	B	3	4	SP3	0	0
B.minus	B	-1	4	SP3	0	0
Ba.2plus	Ba	2	0		0	0
Be.2minus	Be	-2	4	SP3	0	0
Be.neutral	Be	0	0			0
Br.3	Br	0	3	SP3	1	2
Br.minus	Br	-1	0	SP3	4	0
Br	Br	0	1	SP3	3	0
Br.radical	Br	0	0	SP3	3	0
Br.plus.sp3	Br	1	2	SP3	2	0
Br.plus.radical	Br	1	1	SP3	2	0
Br.plus.sp2	Br	1	1	SP2	2	1
C.radical.planar	C	0	3	PLANAR3	0	0
C.radical.sp1	C	0	1	SP1	0	2
C.radical.sp2	C	0	2	SP2	0	1
C.minus.planar	C	-1	3	PLANAR3	1	0
C.sp2	C	0	3	SP2	0	1
C.sp3	C	0	4	SP3	0	0
C.plus.sp1	C	1	1	SP1	0	2
C.plus.sp2	C	1	2	SP2	0	1
C.allene	C	0	2	SP1	0	2
C.minus.sp1	C	-1	1	SP1	1	2
C.minus.sp3	C	-1	3	SP3	1	0
C.minus.sp2	C	-1	2	SP2	1	1
C.plus.planar	C	1	3	PLANAR3	0	0
C.sp	C	0	2	SP1	0	2
Ca.2	Ca	0	2			0
Ca.1	Ca	0	1			1
Ca.2plus	Ca	2	0	S	0	0
Cd.2	Cd	0	2	SP1		0
Cd.2plus	Cd	2	0			0
Cd.metallic	Cd	0	0			0
Cl.chlorate	Cl	0	3	SP2	0	2
Cl.2	Cl	0	2	SP3	2	1
Cl.perchlorate	Cl	0	4	SP3	0	3
Cl.plus.sp3	Cl	1	2	SP3	2	0
Cl.plus.sp2	Cl	1	1	SP2	2	1
Cl	Cl	0	1	SP3	3	0
Cl.minus	Cl	-1	0	SP3	4	0
Cl.plus.radical	Cl	1	1	SP3	2	0
Cl.radical	Cl	0	0	SP3	3	0
Cl.perchlorate.charged	Cl	3	4	SP3	0	0
Co.metallic	Co	0	0			0
Co.3plus	Co	3	0			0
Co.plus.1	Co	1	1			0
Co.1	Co	0	1			0
Co.2	Co	0	2			0
Co.4	Co	0	4			0
Co.6	Co	0	6			0
Co.plus.2	Co	1	2			0
Co.plus.5	Co	1	5			0
Co.plus.4	Co	1	4			0
Co.plus.6	Co	1	6			0
Co.plus	Co	1	0			0
Co.2plus	Co	2	0			0
Cr	Cr	0	6		0	0
Cr.6plus	Cr	6	0		0	0
Cr.4	Cr	0	4	SP3	0	2
Cr.neutral	Cr	0	0		0	0
Cr.3plus	Cr	3	0		0	0
Cu.2plus	Cu	2	0			0
Cu.metallic	Cu	0	0			0
Cu.plus	Cu	1	0			0
Cu.1	Cu	0	1			0
F	F	0	1	SP3	3	0
F.plus.radical	F	1	1	SP3	2	0
F.radical	F	0	0	SP3	3	0
F.minus	F	-1	0	SP3	4	0
F.plus.sp3	F	1	2	SP3	2	0
F.plus.sp2	F	1	1	SP2	2	1
Fe.2minus	Fe	-2	6			0
Fe.4minus	Fe	-4	6			0
Fe.metallic	Fe	0	0			0
Fe.2	Fe	0	2			0
Fe.4	Fe	0	4			0
Fe.3	Fe	0	3			0
Fe.6	Fe	0	6			0
Fe.5	Fe	0	5			0
Fe.2plus	Fe	2	0			0
Fe.3minus	Fe	-3	6			0
Fe.plus	Fe	1	2			0
Fe.3plus	Fe	3	0			0
Ga.3plus	Ga	3	0		0	0
Ga	Ga	0	3		0	0
Gd.3plus	Gd	3	0		0	0
Ge	Ge	0	4	SP3	0	0
Ge.3	Ge	0	3	SP2	0	1
H.plus	H	1	0	S	0	0
H.minus	H	-1	0	S	0	0
H	H	0	1	S	0	0
H.radical	H	0	0	S	0	0
He	He	0	0	S	1	0
Hg.minus	Hg	-1	2			0
Hg.plus	Hg	1	1			0
Hg.2plus	Hg	2	0			0
Hg.1	Hg	0	1			1
Hg.2	Hg	0	2			0
Hg.metallic	Hg	0	0			0
I.radical	I	0	0	SP3	3	0
I	I	0	1	SP3	3	0
I.minus	I	-1	0	SP3	4	0
I.minus.5	I	-1	2	SP3D1	3	0
I.plus.radical	I	1	1	SP3	2	0
I.3	I	0	2	SP2	1	1
I.5	I	0	3	SP2	0	2
I.plus.sp2	I	1	1	SP2	2	1
I.plus.sp3	I	1	2	SP3	2	0
I.sp3d2.3	I	0	3	SP3D2	2	0
In	In	0	0		0	0
In.3plus	In	3	0		0	0
In.3	In	0	3		0	0
In.1	In	0	1		0	2
K.neutral	K	0	1			0
K.metallic	K	0	0			0
K.plus	K	1	0	S	0	0
Kr	Kr	0	0			0
Li.neutral	Li	0	0			0
Li.plus	Li	1	0		0	0
Li	Li	0	1	S	0	0
Mg.neutral.1	Mg	0	1			1
Mg.neutral.2	Mg	0	2			0
Mg.2plus	Mg	2	0	S	0	0
Mg.neutral	Mg	0	4			0
Mn.metallic	Mn	0	0			0
Mn.3plus	Mn	3	0			0
Mn.2plus	Mn	2	0			0
Mn.2	Mn	0	2			0
Mo.metallic	Mo	0	0			0
Mo.4	Mo	0	4			2
N.plus.sp3.radical	N	1	3	SP3	0	0
N.oxide	N	0	4	SP2	0	1
N.nitro	N	0	3	PLANAR3	0	2
N.plus.sp2	N	1	3	SP2	0	1
N.plus.sp1	N	1	2	SP1	0	2
N.plus.sp2.radical	N	1	2	SP2	0	1
N.sp3.radical	N	0	2	SP3	1	0
N.minus.planar3	N	-1	2	PLANAR3	2	0
N.plus	N	1	4	SP3	0	0
N.minus.sp3	N	-1	2	SP3	2	0
N.minus.sp2	N	-1	1	SP2	2	1
N.sp2.radical	N	0	1	SP2	1	1
N.planar3	N	0	3	PLANAR3	1	0
N.amide	N	0	3	SP2	1	0
N.sp2.3	N	0	3	SP2	0	2
N.sp2	N	0	2	SP2	1	1
N.sp1.2	N	0	2	SP1	0	3
N.sp1	N	0	1	SP1	1	2
N.sp3	N	0	3	SP3	1	0
N.thioamide	N	0	3	SP2	1	0
Na.neutral	Na	0	0		0	0
Na.plus	Na	1	0	S	0	0
Na	Na	0	1	S	0	0
Ne	Ne	0	0			0
Ni.2plus	Ni	2	0			0
Ni.metallic	Ni	0	0			0
Ni.plus	Ni	1	1			0
Ni	Ni	0	2			0
O.plus	O	1	3	SP3	1	0
O.sp2.co2	O	0	1	SP2	2	1
O.minus.co2	O	-1	1	SP3	3	0
O.plus.radical	O	1	2	SP3	1	0
O.sp3	O	0	2	SP3	2	0
O.sp2	O	0	1	SP2	2	1
O.plus.sp2	O	1	2	SP2	1	1
O.plus.sp1	O	1	1	SP1	1	2
O.minus2	O	-2	0	SP3	4	0
O.planar3	O	0	2	PLANAR3	2	0
O.minus	O	-1	1	SP3	3	0
O.sp3.radical	O	0	1	SP3	2	0
O.plus.sp2.radical	O	1	1	SP2	1	1
P.ide	P	0	1	SP1	1	2
P.ate.charged	P	1	4	SP3	0	0
P.irane	P	0	2	PLANAR3	1	1
P.se.3	P	0	0	SP3	0	0
P.ine	P	0	3	SP3	1	0
P.ane	P	0	5	SP3D1	0	0
P.ate	P	0	4	SP3	0	1
P.anium	P	1	3	SP2	0	1
P.sp1.plus	P	1	2		0	2
Pb.2plus	Pb	2	0			0
Pb.neutral	Pb	0	0			0
Pb.1	Pb	0	1	SP1		1
Po	Po	0	2			0
Pt.2plus	Pt	2	0			0
Pt.6	Pt	0	6			0
Pt.4	Pt	0	4			0
Pt.2	Pt	0	2			0
Pt.2plus.4	Pt	2	4			0
Pu	Pu	0	0			0
Ra.neutral	Ra	0	0			0
Rb.neutral	Rb	0	1		0	0
Rb.plus	Rb	1	0		0	0
Rn	Rn	0	0			0
Ru.2minus.6	Ru	-2	6		0	0
Ru.6	Ru	0	6	SP3D2	0	0
Ru.3minus.6	Ru	-3	6		0	0
S.plus	S	1	2	SP2	1	1
S.minus	S	-1	1	SP3	3	0
S.inyl.charged	S	1	3	SP2	0	0
S.inyl.2	S	0	2	SP2	0	2
S.planar3	S	0	2	PLANAR3	2	0
S.trioxide	S	0	6	SP2	0	6
S.octahedral	S	0	6	SP3D2	0	0
S.thionyl	S	0	4	SP3	0	2
S.anyl	S	0	4	SP3D2	1	0
S.sp3d1	S	0	5	SP3D1	0	1
S.2	S	0	1	SP2	2	1
S.3	S	0	2	SP3	2	0
S.2minus	S	-2	0		4	0
S.onyl	S	0	4	SP3	0	2
S.oxide	S	0	2	PLANAR3	3	2
S.sp3.4	S	0	4	SP3	0	2
S.inyl	S	0	3	SP2	0	1
S.onyl.charged	S	2	4	SP3	0	2
Sb.4	Sb	0	4		0	1
Sb.3	Sb	0	3	SP3	1	0
Sc.3minus	Sc	-3	6		0	0
Se.2minus	Se	-2	0		4	0
Se.sp3.4	Se	0	4	SP3	0	2
Se.sp2.2	Se	0	2	SP2	1	2
Se.sp3.3	Se	0	3	SP3	1	1
Se.sp3d1.4	Se	0	4	SP3D1	1	0
Se.4plus	Se	4	0		0	0
Se.plus.3	Se	1	3	SP3	1	0
Se.3	Se	0	2	SP3	2	0
Se.2	Se	0	0		0	0
Se.1	Se	0	1	SP2	2	1
Se.5	Se	0	5	SP3D1	0	1
Si.2minus.6	Si	-2	6	SP3D2	0	0
Si.sp3	Si	0	4	SP3	0	0
Si.3	Si	0	3	SP3	0	1
Si.2	Si	0	2	SP1	0	2
Sn.sp3	Sn	0	4	SP3	0	0
Sr.2plus	Sr	2	0		0	0
Te.3	Te	0	2	SP3	2	0
Te.4plus	Te	4	0		1	0
Th	Th	0	0			0
Ti.2	Ti	0	2		0	2
Ti.sp3	Ti	0	4	SP3	0	0
Ti.3minus	Ti	-3	6		0	0
Tl.1	Tl	0	1	SP1	1	0
Tl	Tl	0	0		0	0
Tl.plus	Tl	1	0		0	0
V.3minus	V	-3	6		0	0
V.3minus.4	V	-3	4		0	1
W.metallic	W	0	0			0
Xe	Xe	0	0			0
Xe.3	Xe	0	4	SP3D2		0
Zn.metallic	Zn	0	0			0
Zn.2plus	Zn	2	2	S	0	0
Zn.1	Zn	0	1			1
Zn	Zn	0	2			0
X	null	0	0			0

Sybyl Atom Types

atom type	element symbol	formal charge	number of neighbors	hybridization	number of lone pairs	number of pi bonds
Ag.neutral	Ag	0	0			0
Ag.1	Ag	0	1			0
Ag.plus	Ag	1	0			0
Al.3plus	Al	3	0	S	0	0
Al	Al	0	3	SP3	0	0
Al.3minus	Al	-3	6			0
Ar	Ar	0	0	SP3	4	0
As	As	0	3	SP3	1	0
As.3plus	As	3	0			0
As.plus	As	1	4	SP3	0	0
As.5	As	0	4	SP3	0	1
As.2	As	0	2	SP2	1	1
As.minus	As	-1	6			0
Au.1	Au	0	1		0	0
B	B	0	3	SP3	0	0
B.3plus	B	3	4	SP3	0	0
B.minus	B	-1	4	SP3	0	0
Ba.2plus	Ba	2	0		0	0
Be.2minus	Be	-2	4	SP3	0	0
Be.neutral	Be	0	0			0
Br.3	Br	0	3	SP3	1	2
Br.minus	Br	-1	0	SP3	4	0
Br	Br	0	1	SP3	3	0
Br.radical	Br	0	0	SP3	3	0
Br.plus.sp3	Br	1	2	SP3	2	0
Br.plus.radical	Br	1	1	SP3	2	0
Br.plus.sp2	Br	1	1	SP2	2	1
C.radical.planar	C	0	3	PLANAR3	0	0
C.radical.sp1	C	0	1	SP1	0	2
C.radical.sp2	C	0	2	SP2	0	1
C.minus.planar	C	-1	3	PLANAR3	1	0
C.sp2	C	0	3	SP2	0	1
C.sp3	C	0	4	SP3	0	0
C.plus.sp1	C	1	1	SP1	0	2
C.plus.sp2	C	1	2	SP2	0	1
C.allene	C	0	2	SP1	0	2
C.minus.sp1	C	-1	1	SP1	1	2
C.minus.sp3	C	-1	3	SP3	1	0
C.minus.sp2	C	-1	2	SP2	1	1
C.plus.planar	C	1	3	PLANAR3	0	0
C.sp	C	0	2	SP1	0	2
Ca.2	Ca	0	2			0
Ca.1	Ca	0	1			1
Ca.2plus	Ca	2	0	S	0	0
Cd.2	Cd	0	2	SP1		0
Cd.2plus	Cd	2	0			0
Cd.metallic	Cd	0	0			0
Cl.chlorate	Cl	0	3	SP2	0	2
Cl.2	Cl	0	2	SP3	2	1
Cl.perchlorate	Cl	0	4	SP3	0	3
Cl.plus.sp3	Cl	1	2	SP3	2	0
Cl.plus.sp2	Cl	1	1	SP2	2	1
Cl	Cl	0	1	SP3	3	0
Cl.minus	Cl	-1	0	SP3	4	0
Cl.plus.radical	Cl	1	1	SP3	2	0
Cl.radical	Cl	0	0	SP3	3	0
Cl.perchlorate.charged	Cl	3	4	SP3	0	0
Co.metallic	Co	0	0			0
Co.3plus	Co	3	0			0
Co.plus.1	Co	1	1			0
Co.1	Co	0	1			0
Co.2	Co	0	2			0
Co.4	Co	0	4			0
Co.6	Co	0	6			0
Co.plus.2	Co	1	2			0
Co.plus.5	Co	1	5			0
Co.plus.4	Co	1	4			0
Co.plus.6	Co	1	6			0
Co.plus	Co	1	0			0
Co.2plus	Co	2	0			0
Cr	Cr	0	6		0	0
Cr.6plus	Cr	6	0		0	0
Cr.4	Cr	0	4	SP3	0	2
Cr.neutral	Cr	0	0		0	0
Cr.3plus	Cr	3	0		0	0
Cu.2plus	Cu	2	0			0
Cu.metallic	Cu	0	0			0
Cu.plus	Cu	1	0			0
Cu.1	Cu	0	1			0
F	F	0	1	SP3	3	0
F.plus.radical	F	1	1	SP3	2	0
F.radical	F	0	0	SP3	3	0
F.minus	F	-1	0	SP3	4	0
F.plus.sp3	F	1	2	SP3	2	0
F.plus.sp2	F	1	1	SP2	2	1
Fe.2minus	Fe	-2	6			0
Fe.4minus	Fe	-4	6			0
Fe.metallic	Fe	0	0			0
Fe.2	Fe	0	2			0
Fe.4	Fe	0	4			0
Fe.3	Fe	0	3			0
Fe.6	Fe	0	6			0
Fe.5	Fe	0	5			0
Fe.2plus	Fe	2	0			0
Fe.3minus	Fe	-3	6			0
Fe.plus	Fe	1	2			0
Fe.3plus	Fe	3	0			0
Ga.3plus	Ga	3	0		0	0
Ga	Ga	0	3		0	0
Gd.3plus	Gd	3	0		0	0
Ge	Ge	0	4	SP3	0	0
Ge.3	Ge	0	3	SP2	0	1
H.plus	H	1	0	S	0	0
H.minus	H	-1	0	S	0	0
H	H	0	1	S	0	0
H.radical	H	0	0	S	0	0
He	He	0	0	S	1	0
Hg.minus	Hg	-1	2			0
Hg.plus	Hg	1	1			0
Hg.2plus	Hg	2	0			0
Hg.1	Hg	0	1			1
Hg.2	Hg	0	2			0
Hg.metallic	Hg	0	0			0
I.radical	I	0	0	SP3	3	0
I	I	0	1	SP3	3	0
I.minus	I	-1	0	SP3	4	0
I.minus.5	I	-1	2	SP3D1	3	0
I.plus.radical	I	1	1	SP3	2	0
I.3	I	0	2	SP2	1	1
I.5	I	0	3	SP2	0	2
I.plus.sp2	I	1	1	SP2	2	1
I.plus.sp3	I	1	2	SP3	2	0
I.sp3d2.3	I	0	3	SP3D2	2	0
In	In	0	0		0	0
In.3plus	In	3	0		0	0
In.3	In	0	3		0	0
In.1	In	0	1		0	2
K.neutral	K	0	1			0
K.metallic	K	0	0			0
K.plus	K	1	0	S	0	0
Kr	Kr	0	0			0
Li.neutral	Li	0	0			0
Li.plus	Li	1	0		0	0
Li	Li	0	1	S	0	0
Mg.neutral.1	Mg	0	1			1
Mg.neutral.2	Mg	0	2			0
Mg.2plus	Mg	2	0	S	0	0
Mg.neutral	Mg	0	4			0
Mn.metallic	Mn	0	0			0
Mn.3plus	Mn	3	0			0
Mn.2plus	Mn	2	0			0
Mn.2	Mn	0	2			0
Mo.metallic	Mo	0	0			0
Mo.4	Mo	0	4			2
N.plus.sp3.radical	N	1	3	SP3	0	0
N.oxide	N	0	4	SP2	0	1
N.nitro	N	0	3	PLANAR3	0	2
N.plus.sp2	N	1	3	SP2	0	1
N.plus.sp1	N	1	2	SP1	0	2
N.plus.sp2.radical	N	1	2	SP2	0	1
N.sp3.radical	N	0	2	SP3	1	0
N.minus.planar3	N	-1	2	PLANAR3	2	0
N.plus	N	1	4	SP3	0	0
N.minus.sp3	N	-1	2	SP3	2	0
N.minus.sp2	N	-1	1	SP2	2	1
N.sp2.radical	N	0	1	SP2	1	1
N.planar3	N	0	3	PLANAR3	1	0
N.amide	N	0	3	SP2	1	0
N.sp2.3	N	0	3	SP2	0	2
N.sp2	N	0	2	SP2	1	1
N.sp1.2	N	0	2	SP1	0	3
N.sp1	N	0	1	SP1	1	2
N.sp3	N	0	3	SP3	1	0
N.thioamide	N	0	3	SP2	1	0
Na.neutral	Na	0	0		0	0
Na.plus	Na	1	0	S	0	0
Na	Na	0	1	S	0	0
Ne	Ne	0	0			0
Ni.2plus	Ni	2	0			0
Ni.metallic	Ni	0	0			0
Ni.plus	Ni	1	1			0
Ni	Ni	0	2			0
O.plus	O	1	3	SP3	1	0
O.sp2.co2	O	0	1	SP2	2	1
O.minus.co2	O	-1	1	SP3	3	0
O.plus.radical	O	1	2	SP3	1	0
O.sp3	O	0	2	SP3	2	0
O.sp2	O	0	1	SP2	2	1
O.plus.sp2	O	1	2	SP2	1	1
O.plus.sp1	O	1	1	SP1	1	2
O.minus2	O	-2	0	SP3	4	0
O.planar3	O	0	2	PLANAR3	2	0
O.minus	O	-1	1	SP3	3	0
O.sp3.radical	O	0	1	SP3	2	0
O.plus.sp2.radical	O	1	1	SP2	1	1
P.ide	P	0	1	SP1	1	2
P.ate.charged	P	1	4	SP3	0	0
P.irane	P	0	2	PLANAR3	1	1
P.se.3	P	0	0	SP3	0	0
P.ine	P	0	3	SP3	1	0
P.ane	P	0	5	SP3D1	0	0
P.ate	P	0	4	SP3	0	1
P.anium	P	1	3	SP2	0	1
P.sp1.plus	P	1	2		0	2
Pb.2plus	Pb	2	0			0
Pb.neutral	Pb	0	0			0
Pb.1	Pb	0	1	SP1		1
Po	Po	0	2			0
Pt.2plus	Pt	2	0			0
Pt.6	Pt	0	6			0
Pt.4	Pt	0	4			0
Pt.2	Pt	0	2			0
Pt.2plus.4	Pt	2	4			0
Pu	Pu	0	0			0
Ra.neutral	Ra	0	0			0
Rb.neutral	Rb	0	1		0	0
Rb.plus	Rb	1	0		0	0
Rn	Rn	0	0			0
Ru.2minus.6	Ru	-2	6		0	0
Ru.6	Ru	0	6	SP3D2	0	0
Ru.3minus.6	Ru	-3	6		0	0
S.plus	S	1	2	SP2	1	1
S.minus	S	-1	1	SP3	3	0
S.inyl.charged	S	1	3	SP2	0	0
S.inyl.2	S	0	2	SP2	0	2
S.planar3	S	0	2	PLANAR3	2	0
S.trioxide	S	0	6	SP2	0	6
S.octahedral	S	0	6	SP3D2	0	0
S.thionyl	S	0	4	SP3	0	2
S.anyl	S	0	4	SP3D2	1	0
S.sp3d1	S	0	5	SP3D1	0	1
S.2	S	0	1	SP2	2	1
S.3	S	0	2	SP3	2	0
S.2minus	S	-2	0		4	0
S.onyl	S	0	4	SP3	0	2
S.oxide	S	0	2	PLANAR3	3	2
S.sp3.4	S	0	4	SP3	0	2
S.inyl	S	0	3	SP2	0	1
S.onyl.charged	S	2	4	SP3	0	2
Sb.4	Sb	0	4		0	1
Sb.3	Sb	0	3	SP3	1	0
Sc.3minus	Sc	-3	6		0	0
Se.2minus	Se	-2	0		4	0
Se.sp3.4	Se	0	4	SP3	0	2
Se.sp2.2	Se	0	2	SP2	1	2
Se.sp3.3	Se	0	3	SP3	1	1
Se.sp3d1.4	Se	0	4	SP3D1	1	0
Se.4plus	Se	4	0		0	0
Se.plus.3	Se	1	3	SP3	1	0
Se.3	Se	0	2	SP3	2	0
Se.2	Se	0	0		0	0
Se.1	Se	0	1	SP2	2	1
Se.5	Se	0	5	SP3D1	0	1
Si.2minus.6	Si	-2	6	SP3D2	0	0
Si.sp3	Si	0	4	SP3	0	0
Si.3	Si	0	3	SP3	0	1
Si.2	Si	0	2	SP1	0	2
Sn.sp3	Sn	0	4	SP3	0	0
Sr.2plus	Sr	2	0		0	0
Te.3	Te	0	2	SP3	2	0
Te.4plus	Te	4	0		1	0
Th	Th	0	0			0
Ti.2	Ti	0	2		0	2
Ti.sp3	Ti	0	4	SP3	0	0
Ti.3minus	Ti	-3	6		0	0
Tl.1	Tl	0	1	SP1	1	0
Tl	Tl	0	0		0	0
Tl.plus	Tl	1	0		0	0
V.3minus	V	-3	6		0	0
V.3minus.4	V	-3	4		0	1
W.metallic	W	0	0			0
Xe	Xe	0	0			0
Xe.3	Xe	0	4	SP3D2		0
Zn.metallic	Zn	0	0			0
Zn.2plus	Zn	2	2	S	0	0
Zn.1	Zn	0	1			1
Zn	Zn	0	2			0
X	null	0	0			0

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