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Copy pathvalence_rules.tsv
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1089 lines (1088 loc) · 29.2 KB
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# The valence rule collection. THIS FILE IS THE AUTHORITY; the C tables in _valence.pxi are
# compiled from it by `python chython/core/test/gen_valence_rules.py compile`.
#
# It answers a question about a MOLECULE -- is this a valence state chemistry is known to allow,
# and how many hydrogens does it come with. It is a collection of states that have been
# observed, not a theory: it is neither complete nor ideal, it exists to catch bad input, and it
# improves by adding rows with evidence behind them. Nothing in chython may REJECT a structure
# because of a verdict from this file.
#
# It is NOT the model that decides how many hydrogens a bracketless SMILES atom implies. That is
# a question about a notation, its authority is the OpenSMILES specification, and it lives in the
# SMILES layer. The two disagree on purpose -- a bare `S` with six single-bonded carbons is
# legal SMILES implying zero hydrogens, and has no row here. Merging them breaks both
# directions; a test in each suite fails if anyone tries.
#
# ROW ORDER IS SEMANTICS, NOT COSMETICS. Several rows can describe one `(element, charge,
# radical, bonds)` key, and "how many hydrogens" answers with the FIRST of them that matches the
# neighbourhood. Rows are therefore stored in scan order: by key, and within a key `env=*` rows
# before the rest. `compile` reorders the file if it is not, and a test fails if a commit lands
# it out of order. Fifteen keys in the shipped data give different answers under a different
# order, so this is load-bearing -- see test_row_order_within_a_key_is_observable.
#
# WHEN YOU ADD A ROW: an `env=*` row is consulted before every row with an environment at the
# same key, so it will shadow them for the hydrogen count. If you mean "only when X is present",
# give it an environment. "Is this legal" is unaffected -- that question accepts any matching
# row, which is why the two are not each other's inverse.
#
# That ordering is also what lets the hydrogen count be precomputed into a dense table instead of
# searched for, so `compile` refuses a file that breaks it, and refuses a row whose bonds, charge
# or element leaves the extents the dense table covers (bonds 0..8, charge -4..4). Widening those
# is a one-line change in `gen_valence_rules.py`; it is guarded because it is a size change nobody
# would otherwise notice.
#
# ALUMINIUM'S ROWS ARE NOT OUT OF ORDER -- DO NOT "FIX" THEM. Nine elements carry both a hydride
# ladder and a bare-atom row at one key. Eight put the hydride first, so `[C]` is methane; Al puts
# the bare atom first, which makes its ladder read as self-contradictory (nothing on it: 0 H, one
# carbon on it: 2 H). The difference is that Al is a METAL: a lone Al in a connectivity file is the
# metal or its ion, while a substituted Al is an organoaluminium, where the hydride is ordinary and
# load-bearing -- DIBAL-H is a two-coordinate aluminium with one. A notation that means alane can
# say so and is believed (`[AlH3]`); a file that states nothing is stating a metal. Both readings
# stay legal either way -- only the derived default differs, which is why this is an ordering
# question at all. Pinned by test_a_LONE_metal_is_the_metal_and_only_a_SUBSTITUTED_one_takes_hydrides.
#
# The same convention is why As Sb Ga In Tl Sn Pb Bi Po At have NO neutral hydride ladder: their
# bare rows are metals, and a partially substituted one returns *unknown* rather than a guess, which
# is reported and honest. Filling those in needs a per-element valence default, and for exactly
# these elements there are two -- R2Sn is a stannylene or R2SnH2, R-Tl is Tl(I) or Tl(III) -- so a
# first-matching row there invents a compound. Evidence first; this is not a gap to close by hand.
#
# Do not hand-edit `common` or `curated` rows: they are derived from chython 2 and a test
# re-derives them. Re-run `derive`, or add a row with a new provenance.
element charge radical bonds implicit_h env provenance
H -1 0 0 0 * curated
H 0 0 1 0 * common
H 0 1 0 0 * curated
H 1 0 0 0 * curated
He 0 0 0 0 * common
Li 0 0 0 0 * common
Li 0 0 1 0 * common
Li 1 0 0 0 * curated
Be 0 0 0 0 * common
Be 0 0 2 0 * common
Be 2 0 0 0 * curated
B -1 0 0 4 * curated
B -1 0 1 3 * curated
B -1 0 2 2 * curated
B -1 0 3 1 * curated
B -1 0 4 0 * curated
B 0 0 0 3 * common
B 0 0 0 0 * curated
B 0 0 1 2 * common
B 0 0 2 1 * common
B 0 0 3 0 * common
B 0 1 0 2 * curated
B 0 1 1 1 * curated
B 0 1 2 0 * curated
C -1 0 0 3 * curated
C -1 0 1 2 * curated
C -1 0 2 1 * curated
C -1 0 3 0 * curated
C 0 0 0 4 * common
C 0 0 0 0 * curated
C 0 0 1 3 * common
C 0 0 2 2 * common
C 0 0 3 1 * common
C 0 0 4 0 * common
C 0 1 0 3 * curated
C 0 1 1 2 * curated
C 0 1 2 1 * curated
C 0 1 3 0 * curated
C 1 0 0 3 * curated
C 1 0 1 2 * curated
C 1 0 2 1 * curated
C 1 0 3 0 * curated
N -1 0 0 2 * curated
N -1 0 1 1 * curated
N -1 0 2 0 * curated
N 0 0 0 3 * common
N 0 0 1 2 * common
N 0 0 2 1 * common
N 0 0 3 0 * common
N 0 1 0 2 * curated
N 0 1 1 1 * curated
N 0 1 2 0 * curated
N 1 0 0 4 * curated
N 1 0 1 3 * curated
N 1 0 2 2 * curated
N 1 0 3 1 * curated
N 1 0 4 0 * curated
O -2 0 0 0 * curated
O -1 0 0 1 * curated
O -1 0 1 0 * curated
O 0 0 0 2 * common
O 0 0 1 1 * common
O 0 0 2 0 * common
O 0 1 0 1 * curated
O 0 1 1 0 * curated
O 1 0 0 3 * curated
O 1 0 1 2 * curated
O 1 0 2 1 * curated
O 1 0 3 0 * curated
F -1 0 0 0 * curated
F 0 0 0 1 * common
F 0 0 1 0 * common
Ne 0 0 0 0 * common
Na 0 0 0 0 * common
Na 0 0 1 0 * common
Na 1 0 0 0 * curated
Mg 0 0 0 0 * common
Mg 0 0 2 0 * common
Mg 1 0 1 0 -C curated
Mg 1 0 1 0 -O curated
Mg 1 0 1 0 -Br curated
Mg 1 0 1 0 -Cl curated
Mg 2 0 0 0 * curated
Al -3 0 6 0 -F -F -F -F -F -F curated
Al -1 0 0 4 * curated
Al -1 0 1 3 * curated
Al -1 0 2 2 * curated
Al -1 0 3 1 * curated
Al -1 0 4 0 * curated
Al 0 0 0 0 * common
Al 0 0 0 3 * curated
Al 0 0 1 2 * curated
Al 0 0 2 1 * curated
Al 0 0 3 0 * curated
Al 1 0 0 2 * curated
Al 1 0 1 1 * curated
Al 1 0 2 0 * curated
Al 2 0 0 1 * curated
Al 2 0 1 0 * curated
Al 3 0 0 0 * curated
Si -2 0 6 0 -F -F -F -F -F -F curated
Si 0 0 0 4 * common
Si 0 0 0 0 * curated
Si 0 0 1 3 * common
Si 0 0 2 2 * common
Si 0 0 3 1 * common
Si 0 0 4 0 * common
P -1 0 0 2 * curated
P -1 0 1 1 * curated
P -1 0 2 0 * curated
P -1 0 6 0 -F -F -F -F -F -F curated
P -1 0 6 0 -C -C -C -F -F -F curated
P 0 0 0 3 * common
P 0 0 0 0 * curated
P 0 0 1 2 * common
P 0 0 2 1 * common
P 0 0 3 0 * common
P 0 0 3 2 -O =O curated
P 0 0 4 1 -O -O =O curated
P 0 0 4 1 -C -C =O curated
P 0 0 4 1 -O =O curated
P 0 0 5 0 * common
P 0 0 5 0 -O -O =O curated
P 0 0 5 0 -C -C =O curated
P 0 0 5 0 -O =O curated
P 0 1 0 2 * curated
P 0 1 0 4 * curated
P 0 1 1 1 * curated
P 0 1 1 3 * curated
P 0 1 2 0 * curated
P 0 1 2 2 * curated
P 0 1 3 1 * curated
P 0 1 4 0 * curated
P 1 0 0 4 * curated
P 1 0 1 3 * curated
P 1 0 2 2 * curated
P 1 0 3 1 * curated
P 1 0 4 0 * curated
S -2 0 0 0 * curated
S -1 0 0 1 * curated
S -1 0 1 0 * curated
S 0 0 0 2 * common
S 0 0 0 0 * curated
S 0 0 1 1 * common
S 0 0 2 0 * common
S 0 0 4 0 =O =O curated
S 0 0 4 0 =N =O curated
S 0 0 4 0 =N =N curated
S 0 0 4 0 =C =O curated
S 0 0 4 0 =C =C curated
S 0 0 4 0 =C =N curated
S 0 0 4 0 -O -O =O curated
S 0 0 4 0 -O -S =O curated
S 0 0 4 0 -N -O =O curated
S 0 0 4 0 -O -F =O curated
S 0 0 4 0 -O -Cl =O curated
S 0 0 4 0 -O -Br =O curated
S 0 0 4 0 -C -O =O curated
S 0 0 4 0 -N -N =O curated
S 0 0 4 0 -N -Cl =O curated
S 0 0 4 0 -C -N =O curated
S 0 0 4 0 -N -S =O curated
S 0 0 4 0 -Cl -Cl =O curated
S 0 0 4 0 -Br -Br =O curated
S 0 0 4 0 -S -S =O curated
S 0 0 4 0 -C -C =O curated
S 0 0 4 0 -C -F =O curated
S 0 0 4 0 -C -Cl =O curated
S 0 0 4 0 -C -Br =O curated
S 0 0 4 0 -C -S =O curated
S 0 0 4 0 -C -P =O curated
S 0 0 4 0 -F -F =N curated
S 0 0 4 0 -C -C =N curated
S 0 0 4 0 -C -O =N curated
S 0 0 4 0 -C -Cl =N curated
S 0 0 4 0 -C -S =N curated
S 0 0 4 0 -C -N =N curated
S 0 0 4 0 -N -N =N curated
S 0 0 4 0 -N -O =N curated
S 0 0 4 0 -O -O =N curated
S 0 0 4 0 -C -C =C curated
S 0 0 4 0 -C -F =C curated
S 0 0 4 0 -C -S =C curated
S 0 0 4 0 -C -N =C curated
S 0 0 4 0 -S -S =C curated
S 0 0 4 0 -N -S =C curated
S 0 0 4 0 -N -N =C curated
S 0 0 4 0 -O -O =C curated
S 0 0 4 0 -C -C =S curated
S 0 0 4 0 -C -O =S curated
S 0 0 4 0 -O -O =S curated
S 0 0 4 0 -C -N =S curated
S 0 0 4 0 -C -S =S curated
S 0 0 4 0 -N -F -F -F curated
S 0 0 4 0 -C -C -C -F curated
S 0 0 4 0 -C -F -F -F curated
S 0 0 4 0 -F -F -F -F curated
S 0 0 4 0 -C -C -C -O curated
S 0 0 4 0 -C -C -O -O curated
S 0 0 4 0 -C -O -O -O curated
S 0 0 4 0 -N -O -O -O curated
S 0 0 4 0 -C -N -O -O curated
S 0 0 4 0 -C -C -N -O curated
S 0 0 4 0 -C -C -Cl -Cl curated
S 0 0 4 0 -C -C -N -N curated
S 0 0 4 0 -C -C -C -S curated
S 0 0 4 0 -C -C -C -C curated
S 0 0 4 0 -C -C -C -I curated
S 0 0 6 0 =O =O =O curated
S 0 0 6 0 =C =O =O curated
S 0 0 6 0 -O -O =O =O curated
S 0 0 6 0 -N -O =O =O curated
S 0 0 6 0 -C -O =O =O curated
S 0 0 6 0 -O -S =O =O curated
S 0 0 6 0 -O -F =O =O curated
S 0 0 6 0 -O -Cl =O =O curated
S 0 0 6 0 -O -Br =O =O curated
S 0 0 6 0 -O -I =O =O curated
S 0 0 6 0 -N -N =O =O curated
S 0 0 6 0 -C -N =O =O curated
S 0 0 6 0 -N -S =O =O curated
S 0 0 6 0 -N -F =O =O curated
S 0 0 6 0 -N -Cl =O =O curated
S 0 0 6 0 -C -C =O =O curated
S 0 0 6 0 -C -S =O =O curated
S 0 0 6 0 -C -F =O =O curated
S 0 0 6 0 -C -Cl =O =O curated
S 0 0 6 0 -C -Br =O =O curated
S 0 0 6 0 -C -I =O =O curated
S 0 0 6 0 -F -F =O =O curated
S 0 0 6 0 -Cl -Cl =O =O curated
S 0 0 6 0 -F -Cl =O =O curated
S 0 0 6 0 -N -O =N =O curated
S 0 0 6 0 -N -N =N =O curated
S 0 0 6 0 -C -N =N =O curated
S 0 0 6 0 -O -O =N =O curated
S 0 0 6 0 -C -O =N =O curated
S 0 0 6 0 -C -C =N =O curated
S 0 0 6 0 -C -Cl =N =O curated
S 0 0 6 0 -C -F =N =O curated
S 0 0 6 0 -C -C =N =N curated
S 0 0 6 0 -C -C =C =O curated
S 0 0 6 0 -C -O =C =O curated
S 0 0 6 0 -N -O =C =O curated
S 0 0 6 0 -O -O =C =O curated
S 0 0 6 0 -C -N =C =O curated
S 0 0 6 0 -N -N =C =O curated
S 0 0 6 0 -C -O =C =N curated
S 0 0 6 0 -O -O =O =S curated
S 0 0 6 0 -C -O =O =S curated
S 0 0 6 0 -C -C =O =S curated
S 0 0 6 0 -O -O =S =S curated
S 0 0 6 0 -F -F -F -F -F -F curated
S 0 0 6 0 -O -F -F -F -F -F curated
S 0 0 6 0 -C -F -F -F -F -F curated
S 0 1 0 1 * curated
S 0 1 0 3 * curated
S 0 1 1 0 * curated
S 0 1 1 2 * curated
S 0 1 2 1 * curated
S 0 1 3 0 * curated
S 1 0 3 0 -C =C curated
S 1 0 3 0 -S =C curated
S 1 0 3 0 -C =N curated
S 1 0 3 0 -C -C -C curated
S 1 0 3 0 -B -C -C curated
S 1 0 3 0 -C -C -O curated
S 1 0 3 0 -C -C -N curated
S 1 0 5 0 -C -C -C =O curated
S 1 0 5 0 -C -C -N =O curated
Cl -1 0 0 0 * curated
Cl -1 0 2 0 -Cl -I curated
Cl 0 0 0 1 * common
Cl 0 0 1 0 * common
Cl 0 0 3 0 -O =O curated
Cl 0 0 3 0 -F -F -F curated
Cl 0 0 5 0 -O =O =O curated
Cl 0 0 5 0 -F -F -F -F -F curated
Cl 0 0 5 0 -F -F -F =O curated
Cl 0 0 5 0 -F =O =O curated
Cl 0 0 7 0 -O =O =O =O curated
Ar 0 0 0 0 * common
K 0 0 0 0 * common
K 0 0 1 0 * common
K 1 0 0 0 * curated
Ca 0 0 0 0 * common
Ca 0 0 2 0 * common
Ca 2 0 0 0 * curated
Sc -3 0 6 0 -F -F -F -F -F -F curated
Sc 0 0 0 0 * common
Sc 0 0 3 0 * common
Sc 3 0 0 0 * curated
Ti -2 0 6 0 -F -F -F -F -F -F curated
Ti -2 0 6 0 -Cl -Cl -Cl -Cl -Cl -Cl curated
Ti -2 0 6 0 -Br -Br -Br -Br -Br -Br curated
Ti -2 0 6 0 -I -I -I -I -I -I curated
Ti -2 0 6 0 -O -O -O -O -O -O curated
Ti -2 0 6 0 -O -O -O -O =O curated
Ti -2 0 6 0 -O -O =O =O curated
Ti -2 0 6 0 =O =O =O curated
Ti -2 0 6 0 -F -F -F -F =O curated
Ti 0 0 0 0 * common
Ti 0 0 2 0 -F -F curated
Ti 0 0 2 0 -Cl -Cl curated
Ti 0 0 2 0 -Br -Br curated
Ti 0 0 2 0 -I -I curated
Ti 0 0 2 0 -H -H curated
Ti 0 0 2 0 -O -O curated
Ti 0 0 2 0 =O curated
Ti 0 0 3 0 -F -F -F curated
Ti 0 0 3 0 -Cl -Cl -Cl curated
Ti 0 0 3 0 -Br -Br -Br curated
Ti 0 0 3 0 -I -I -I curated
Ti 0 0 3 0 -O -O -O curated
Ti 0 0 3 0 -O =O curated
Ti 0 0 3 0 -N -N -N curated
Ti 0 0 3 0 -N =N curated
Ti 0 0 3 0 #N curated
Ti 0 0 4 0 * common
Ti 2 0 2 0 =O curated
Ti 2 0 2 0 -O -O curated
Ti 4 0 0 0 * curated
V 0 0 0 0 * common
V 0 0 2 0 * common
V 0 0 3 0 -F -F -F curated
V 0 0 3 0 -Cl -Cl -Cl curated
V 0 0 3 0 -Br -Br -Br curated
V 0 0 3 0 -O =O curated
V 0 0 3 0 -Cl =O curated
V 0 0 4 0 -F -F -F -F curated
V 0 0 4 0 -Cl -Cl -Cl -Cl curated
V 0 0 4 0 -Br -Br -Br -Br curated
V 0 0 4 0 =O =O curated
V 0 0 4 0 -Cl -Cl =O curated
V 0 0 5 0 -F -F -F -F -F curated
V 0 0 5 0 -O =O =O curated
V 0 0 5 0 -S =S =S curated
V 0 0 5 0 -O -O -O =O curated
V 0 0 5 0 -F -F -F =O curated
V 0 0 5 0 -Cl -Cl -Cl =O curated
V 2 0 0 0 * curated
V 2 0 2 0 =O curated
V 3 0 0 0 * curated
Cr 0 0 0 0 * common
Cr 0 0 2 0 * common
Cr 0 0 3 0 * common
Cr 0 0 4 0 =O =O curated
Cr 0 0 4 0 -O -O =O curated
Cr 0 0 4 0 -F -F -F -F curated
Cr 0 0 4 0 -C -C -C -C curated
Cr 0 0 6 0 =O =O =O curated
Cr 0 0 6 0 -O -O =O =O curated
Cr 0 0 6 0 -O -Cl =O =O curated
Cr 0 0 6 0 -Cl -Cl =O =O curated
Cr 2 0 0 0 * curated
Cr 3 0 0 0 * curated
Mn 0 0 0 0 * common
Mn 0 0 2 0 * common
Mn 0 0 2 0 =O curated
Mn 0 0 3 0 -O =O curated
Mn 0 0 3 0 -O -O -O curated
Mn 0 0 4 0 =O =O curated
Mn 0 0 4 0 =O =O curated
Mn 0 0 6 0 -O -O =O =O curated
Mn 0 0 7 0 -O =O =O =O curated
Mn 2 0 0 0 * curated
Mn 3 0 0 0 * curated
Fe 0 0 0 0 * common
Fe 0 0 2 0 * common
Fe 0 0 3 0 * common
Fe 2 0 0 0 * curated
Fe 3 0 0 0 * curated
Co -4 0 6 0 -O -O -O -O -O -O curated
Co -3 0 5 0 -O -O -O =O curated
Co -3 0 5 0 -Cl -Cl -Cl -Cl -Cl curated
Co -3 0 6 0 -O -O -O -O -O -O curated
Co -2 0 4 0 -F -F -F -F curated
Co -2 0 4 0 -Cl -Cl -Cl -Cl curated
Co -2 0 4 0 -Br -Br -Br -Br curated
Co -2 0 4 0 -I -I -I -I curated
Co -2 0 4 0 -O -O -O -O curated
Co -2 0 6 0 -F -F -F -F -F -F curated
Co -1 0 3 0 -F -F -F curated
Co -1 0 3 0 -Cl -Cl -Cl curated
Co -1 0 3 0 -O -O -O curated
Co 0 0 0 0 * common
Co 0 0 1 0 -H curated
Co 0 0 2 0 * common
Co 0 0 3 0 * common
Co 2 0 0 0 * curated
Co 2 0 1 0 -N curated
Co 3 0 0 0 * curated
Ni 0 0 0 0 * common
Ni 0 0 2 0 * common
Ni 0 0 3 0 -O =O curated
Ni 1 0 1 0 -C curated
Ni 2 0 0 0 * curated
Cu -3 0 2 0 -S -S curated
Cu -1 0 2 0 -Cl -Cl curated
Cu 0 0 0 0 * common
Cu 0 0 1 0 * common
Cu 0 0 2 0 * common
Cu 1 0 0 0 * curated
Cu 2 0 0 0 * curated
Zn -2 0 4 0 -O -O -O -O curated
Zn 0 0 0 0 * common
Zn 0 0 2 0 * common
Zn 1 0 1 0 -C curated
Zn 2 0 0 0 * curated
Ga -1 0 4 0 -H -H -H -H curated
Ga -1 0 4 0 -F -F -F -F curated
Ga -1 0 4 0 -Cl -Cl -Cl -Cl curated
Ga -1 0 4 0 -Br -Br -Br -Br curated
Ga -1 0 4 0 -I -I -I -I curated
Ga 0 0 0 0 * common
Ga 0 0 1 0 -Cl curated
Ga 0 0 1 0 -Br curated
Ga 0 0 1 0 -I curated
Ga 0 0 3 0 * common
Ga 3 0 0 0 * curated
Ge -2 0 6 0 -F -F -F -F -F -F curated
Ge 0 0 0 4 * common
Ge 0 0 0 0 * curated
Ge 0 0 1 3 * common
Ge 0 0 2 2 * common
Ge 0 0 3 1 * common
Ge 0 0 4 0 * common
As -1 0 6 0 -F -F -F -F -F -F curated
As 0 0 0 0 * common
As 0 0 3 0 * common
As 0 0 5 0 * common
As 1 0 0 4 * curated
As 1 0 1 3 * curated
As 1 0 2 2 * curated
As 1 0 3 1 * curated
As 1 0 4 0 * curated
Se -2 0 0 0 * curated
Se -1 0 0 1 * curated
Se -1 0 1 0 * curated
Se 0 0 0 2 * common
Se 0 0 0 0 * curated
Se 0 0 1 1 * common
Se 0 0 2 0 * common
Se 0 0 4 0 =O =O curated
Se 0 0 4 0 =S =S curated
Se 0 0 4 0 =N =N curated
Se 0 0 4 0 -O -O =O curated
Se 0 0 4 0 -Cl -Cl =O curated
Se 0 0 4 0 -F -F =O curated
Se 0 0 4 0 -C -C =O curated
Se 0 0 4 0 -C -N =O curated
Se 0 0 4 0 -C -O =O curated
Se 0 0 4 0 -C -C =C curated
Se 0 0 4 0 -O -O =C curated
Se 0 0 4 0 -C -C -Cl -Cl curated
Se 0 0 4 0 -C -C -O -Cl curated
Se 0 0 4 0 -C -C -Br -Br curated
Se 0 0 4 0 -C -C -O -Br curated
Se 0 0 6 0 -O -O =O =O curated
Se 0 0 6 0 -Cl -Cl =O =O curated
Se 0 0 6 0 -C -C =O =O curated
Se 0 0 6 0 -C -O =O =O curated
Se 0 0 6 0 -C -C =N =O curated
Se 0 0 6 0 -C -O =N =O curated
Se 0 0 6 0 -F -F -F -F -F -F curated
Se 1 0 3 0 -C -C -C curated
Se 1 0 3 0 -C =C curated
Br -1 0 0 0 * curated
Br -1 0 2 0 -Br -I curated
Br -1 0 2 0 -Br -Br curated
Br -1 0 2 0 -Cl -Br curated
Br -1 0 2 0 -Cl -Cl curated
Br -1 0 2 0 -I -I curated
Br 0 0 0 1 * common
Br 0 0 1 0 * common
Br 0 0 3 0 -O =O curated
Br 0 0 3 0 -O -O -O curated
Br 0 0 3 0 -F -F -F curated
Br 0 0 5 0 -O =O =O curated
Br 0 0 5 0 -F -F -F -F -F curated
Br 0 0 5 0 -F -F -F =O curated
Br 0 0 5 0 -F =O =O curated
Br 0 0 7 0 -O =O =O =O curated
Br 0 0 7 0 -F =O =O =O curated
Kr 0 0 0 0 * common
Rb 0 0 0 0 * common
Rb 0 0 1 0 * common
Rb 1 0 0 0 * curated
Sr 0 0 0 0 * common
Sr 0 0 2 0 * common
Sr 2 0 0 0 * curated
Y 0 0 0 0 * common
Y 0 0 3 0 * common
Y 3 0 0 0 * curated
Zr 0 0 0 0 * common
Zr 0 0 2 0 -F -F curated
Zr 0 0 2 0 -Cl -Cl curated
Zr 0 0 2 0 -Br -Br curated
Zr 0 0 2 0 -I -I curated
Zr 0 0 2 0 -H -H curated
Zr 0 0 2 0 -H -Cl curated
Zr 0 0 2 0 -H -Br curated
Zr 0 0 2 0 -H -I curated
Zr 0 0 2 0 -C -C curated
Zr 0 0 2 0 -N -N curated
Zr 0 0 2 0 =N curated
Zr 0 0 3 0 -F -F -F curated
Zr 0 0 3 0 -Cl -Cl -Cl curated
Zr 0 0 3 0 -Br -Br -Br curated
Zr 0 0 3 0 -I -I -I curated
Zr 0 0 3 0 -N -N -N curated
Zr 0 0 3 0 -N =N curated
Zr 0 0 3 0 #N curated
Zr 0 0 4 0 * common
Nb 0 0 0 0 * common
Nb 0 0 2 0 =O curated
Nb 0 0 3 0 -O =O curated
Nb 0 0 3 0 #N curated
Nb 0 0 4 0 -F -F -F -F curated
Nb 0 0 4 0 -Cl -Cl -Cl -Cl curated
Nb 0 0 4 0 -Br -Br -Br -Br curated
Nb 0 0 4 0 =O =O curated
Nb 0 0 4 0 =S =S curated
Nb 0 0 5 0 -F -F -F -F -F curated
Nb 0 0 5 0 -Cl -Cl -Cl -Cl -Cl curated
Nb 0 0 5 0 -F -F -F =O curated
Nb 0 0 5 0 -Cl -Cl -Cl =O curated
Nb 0 0 5 0 -O =O =O curated
Nb 0 0 5 0 -O -O -O =O curated
Mo 0 0 0 0 * common
Mo 0 0 4 0 -F -F -F -F curated
Mo 0 0 4 0 -Cl -Cl -Cl -Cl curated
Mo 0 0 4 0 -Br -Br -Br -Br curated
Mo 0 0 4 0 =O =O curated
Mo 0 0 4 0 =S =S curated
Mo 0 0 5 0 -F -F -F -F -F curated
Mo 0 0 5 0 -Cl -Cl -Cl -Cl -Cl curated
Mo 0 0 5 0 -Br -Br -Br -Br -Br curated
Mo 0 0 6 0 =O =O =O curated
Mo 0 0 6 0 -O -O =O =O curated
Mo 0 0 6 0 -F -F -F -F -F -F curated
Mo 0 0 6 0 -F -F -F -F =O curated
Tc 0 0 0 0 * common
Tc 0 0 4 0 =O =O curated
Tc 0 0 4 0 =S =S curated
Ru 0 0 0 0 * common
Ru 0 0 4 0 -Cl -Cl =C curated
Ru 0 0 5 0 -C -Cl -Cl =C curated
Ru 0 0 7 0 -O =O =O =O curated
Ru 0 0 8 0 =O =O =O =O curated
Rh -3 0 6 0 -Cl -Cl -Cl -Cl -Cl -Cl curated
Rh -3 0 6 0 -O -O -O -O -O -O curated
Rh -1 0 4 0 -Br -Br -Br -Br curated
Rh 0 0 0 0 * common
Rh 0 0 1 0 -H curated
Rh 0 0 1 0 -Cl curated
Rh 0 0 2 0 =O curated
Rh 0 0 2 0 -O -O curated
Rh 0 0 2 0 =S curated
Rh 0 0 2 0 -S -S curated
Rh 0 0 3 0 * common
Rh 0 0 4 0 * common
Rh 0 0 6 0 -F -F -F -F -F -F curated
Pd -2 0 4 0 -O -O -O -O curated
Pd -2 0 4 0 -F -F -F -F curated
Pd -2 0 4 0 -Cl -Cl -Cl -Cl curated
Pd 0 0 0 0 * common
Pd 0 0 2 0 * common
Pd 1 0 1 0 -C curated
Pd 2 0 0 0 * curated
Ag -1 0 2 0 -Cl -Cl curated
Ag -1 0 2 0 -O -O curated
Ag -1 0 2 0 -S -S curated
Ag 0 0 0 0 * common
Ag 0 0 1 0 * common
Ag 0 0 2 0 -F -F curated
Ag 1 0 0 0 * curated
Cd -2 0 4 0 -O -O -O -O curated
Cd 0 0 0 0 * common
Cd 0 0 2 0 * common
Cd 2 0 0 0 * curated
In 0 0 0 0 * common
In 0 0 1 0 -Cl curated
In 0 0 1 0 -Br curated
In 0 0 1 0 -I curated
In 0 0 1 0 -O curated
In 0 0 3 0 * common
In 3 0 0 0 * curated
Sn -2 0 6 0 -O -O -O -O -O -O curated
Sn 0 0 0 0 * common
Sn 0 0 2 0 =O curated
Sn 0 0 2 0 -O -O curated
Sn 0 0 2 0 =S curated
Sn 0 0 2 0 -Cl -Cl curated
Sn 0 0 3 1 -C -C -C curated
Sn 0 0 4 0 * common
Sn 0 0 4 0 -C -C -C curated
Sn 1 0 3 0 -C -C -C curated
Sn 2 0 0 0 * curated
Sb -1 0 6 0 -F -F -F -F -F -F curated
Sb 0 0 0 0 * common
Sb 0 0 3 0 * common
Sb 0 0 5 0 * common
Sb 1 0 0 4 * curated
Sb 1 0 1 3 * curated
Sb 1 0 2 2 * curated
Sb 1 0 3 1 * curated
Sb 1 0 4 0 * curated
Te -1 0 5 0 -C -O -Cl -Cl -Cl curated
Te 0 0 0 2 * common
Te 0 0 0 0 * curated
Te 0 0 1 1 * common
Te 0 0 2 0 * common
Te 0 0 4 0 =O =O curated
Te 0 0 4 0 -O -O =O curated
Te 0 0 4 0 -C -O =O curated
Te 0 0 4 0 -C -C =O curated
Te 0 0 4 0 -C -Cl -Cl -Cl curated
Te 0 0 4 0 -C -C -Cl -Cl curated
Te 0 0 4 0 -C -C -Br -Br curated
Te 0 0 4 0 -C -C -O -Cl curated
Te 0 0 4 0 -C -C -O -O curated
Te 0 0 4 0 -C -C -C -C curated
Te 0 0 4 0 -C -O -Cl -Cl curated
Te 0 0 4 0 -O -O -Cl -Cl curated
Te 0 0 6 0 -O -O =O =O curated
Te 0 0 6 0 -O -O -O -O -O -O curated
Te 0 0 6 0 -F -F -F -F -F -F curated
Te 0 0 6 0 -O -F -F -F -F -F curated
Te 1 0 3 0 -C -C -C curated
Te 1 0 3 0 -C =C curated
I -1 0 0 0 * curated
I -1 0 2 0 -I -I curated
I -1 0 2 0 -Br -I curated
I -1 0 2 0 -Cl -Cl curated
I 0 0 0 1 * common
I 0 0 1 0 * common
I 0 0 3 0 -O =O curated
I 0 0 3 0 -C =O curated
I 0 0 3 0 -C =C curated
I 0 0 3 0 -C =N curated
I 0 0 3 0 -O -O -O curated
I 0 0 3 0 -F -F -F curated
I 0 0 3 0 -Cl -Cl -Cl curated
I 0 0 3 0 -Br -Br -Br curated
I 0 0 3 0 -C -O -Cl curated
I 0 0 3 0 -C -C -O curated
I 0 0 3 0 -C -O -O curated
I 0 0 3 0 -C -N -O curated
I 0 0 3 0 -C -F -F curated
I 0 0 3 0 -C -Cl -Cl curated
I 0 0 3 0 -C -C -Cl curated
I 0 0 3 0 -C -C -C curated
I 0 0 3 0 -C -C -N curated
I 0 0 5 0 -O =O =O curated
I 0 0 5 0 -F -F -F -F -F curated
I 0 0 5 0 -F -F -F =O curated
I 0 0 5 0 -F =O =O curated
I 0 0 5 0 -C =O =O curated
I 0 0 5 0 -C -O -O =O curated
I 0 0 5 0 -C -O -O -O -O curated
I 0 0 7 0 -O =O =O =O curated
I 0 0 7 0 -O -O -O =O =O curated
I 0 0 7 0 -O -O -O -O -O =O curated
I 0 0 7 0 -F -F -F -F -F -F -F curated
I 0 0 7 0 -F -F -F -F -F =O curated
I 0 0 7 0 -F -F -F =O =O curated
I 0 0 7 0 -F =O =O =O curated
I 1 0 2 0 -C -C curated
Xe 0 0 0 0 * common
Xe 0 0 2 0 -F -F curated
Xe 0 0 4 0 -F -F -F -F curated
Xe 0 0 6 0 -F -F -F -F -F -F curated
Xe 0 0 6 0 =O =O =O curated
Xe 0 0 6 0 -F -F =O =O curated
Xe 0 0 6 0 -F -F -F -F =O curated
Xe 0 0 8 0 =O =O =O =O curated
Xe 0 0 8 0 -F -F =O =O =O curated
Xe 0 0 8 0 -O -O -O -O =O =O curated
Cs 0 0 0 0 * common
Cs 0 0 1 0 * common
Cs 1 0 0 0 * curated
Ba 0 0 0 0 * common
Ba 0 0 2 0 * common
Ba 2 0 0 0 * curated
La 0 0 0 0 * common
La 0 0 3 0 * common
La 3 0 0 0 * curated
Ce 0 0 0 0 * common
Ce 0 0 3 0 * common
Ce 0 0 4 0 -O -O -O -O curated
Ce 0 0 4 0 -F -F -F -F curated
Ce 0 0 4 0 -Cl -Cl -Cl -Cl curated
Ce 0 0 4 0 =O =O curated
Ce 3 0 0 0 * curated
Pr 0 0 0 0 * common
Pr 0 0 3 0 * common
Pr 0 0 4 0 -F -F -F -F curated
Pr 0 0 4 0 =O =O curated
Pr 3 0 0 0 * curated
Nd 0 0 0 0 * common
Nd 0 0 2 0 =O curated
Nd 0 0 2 0 -O -O curated
Nd 0 0 2 0 -F -F curated
Nd 0 0 2 0 -Cl -Cl curated
Nd 0 0 2 0 -Br -Br curated
Nd 0 0 2 0 -I -I curated
Nd 0 0 2 0 -F -Cl curated
Nd 0 0 2 0 -F -Br curated
Nd 0 0 2 0 -F -I curated
Nd 0 0 2 0 -C -C curated
Nd 0 0 2 0 -H -H curated
Nd 0 0 3 0 * common
Nd 0 0 4 0 -F -F -F -F curated
Nd 3 0 0 0 * curated
Pm 0 0 0 0 * common
Pm 0 0 3 0 * common
Pm 3 0 0 0 * curated
Sm 0 0 0 0 * common
Sm 0 0 2 0 -O -O curated
Sm 0 0 2 0 -F -F curated
Sm 0 0 2 0 -Cl -Cl curated
Sm 0 0 2 0 -Br -Br curated
Sm 0 0 2 0 -I -I curated
Sm 0 0 2 0 -F -Cl curated
Sm 0 0 2 0 -F -Br curated
Sm 0 0 2 0 -F -I curated
Sm 0 0 2 0 -C -C curated
Sm 0 0 2 0 -H -H curated
Sm 0 0 2 0 =O curated
Sm 0 0 3 0 * common
Sm 3 0 0 0 * curated
Eu 0 0 0 0 * common
Eu 0 0 2 0 -O -O curated
Eu 0 0 2 0 -F -F curated
Eu 0 0 2 0 -Cl -Cl curated
Eu 0 0 2 0 -Br -Br curated
Eu 0 0 2 0 -I -I curated
Eu 0 0 2 0 -F -Cl curated
Eu 0 0 2 0 -F -Br curated
Eu 0 0 2 0 -F -I curated
Eu 0 0 2 0 -C -C curated
Eu 0 0 2 0 -H -H curated
Eu 0 0 2 0 =O curated
Eu 0 0 3 0 * common
Eu 3 0 0 0 * curated
Gd 0 0 0 0 * common
Gd 0 0 3 0 * common
Gd 3 0 0 0 * curated
Tb 0 0 0 0 * common
Tb 0 0 3 0 * common
Tb 0 0 4 0 -F -F -F -F curated
Tb 0 0 4 0 =O =O curated
Tb 3 0 0 0 * curated
Dy 0 0 0 0 * common
Dy 0 0 3 0 * common
Dy 0 0 4 0 -F -F -F -F curated
Dy 0 0 4 0 =O =O curated
Dy 3 0 0 0 * curated
Ho 0 0 0 0 * common
Ho 0 0 2 0 -O -O curated
Ho 0 0 2 0 -F -F curated
Ho 0 0 2 0 -Cl -Cl curated
Ho 0 0 2 0 -Br -Br curated
Ho 0 0 2 0 -I -I curated
Ho 0 0 2 0 -F -Cl curated
Ho 0 0 2 0 -F -Br curated
Ho 0 0 2 0 -F -I curated
Ho 0 0 2 0 -C -C curated
Ho 0 0 2 0 -H -H curated
Ho 0 0 2 0 =O curated
Ho 0 0 3 0 * common
Ho 3 0 0 0 * curated
Er 0 0 0 0 * common
Er 0 0 3 0 * common
Er 3 0 0 0 * curated
Tm 0 0 0 0 * common
Tm 0 0 2 0 -O -O curated
Tm 0 0 2 0 -F -F curated
Tm 0 0 2 0 -Cl -Cl curated
Tm 0 0 2 0 -Br -Br curated
Tm 0 0 2 0 -I -I curated
Tm 0 0 2 0 -F -Cl curated
Tm 0 0 2 0 -F -Br curated
Tm 0 0 2 0 -F -I curated
Tm 0 0 2 0 -C -C curated
Tm 0 0 2 0 -H -H curated
Tm 0 0 2 0 =O curated
Tm 0 0 3 0 * common
Tm 3 0 0 0 * curated
Yb 0 0 0 0 * common
Yb 0 0 2 0 -O -O curated
Yb 0 0 2 0 -F -F curated
Yb 0 0 2 0 -Cl -Cl curated
Yb 0 0 2 0 -Br -Br curated
Yb 0 0 2 0 -I -I curated
Yb 0 0 2 0 -F -Cl curated
Yb 0 0 2 0 -F -Br curated
Yb 0 0 2 0 -F -I curated
Yb 0 0 2 0 -C -C curated
Yb 0 0 2 0 -H -H curated
Yb 0 0 2 0 =O curated
Yb 0 0 3 0 * common
Yb 3 0 0 0 * curated
Lu 0 0 0 0 * common
Lu 0 0 3 0 * common
Lu 3 0 0 0 * curated
Hf 0 0 0 0 * common
Hf 0 0 1 0 -Cl curated
Hf 0 0 2 0 -Br -Br curated
Hf 0 0 3 0 -Cl -Cl -Cl curated
Hf 0 0 3 0 -Br -Br -Br curated
Hf 0 0 3 0 -I -I -I curated
Hf 0 0 3 0 -N -N -N curated
Hf 0 0 3 0 -N =N curated
Hf 0 0 3 0 #N curated
Hf 0 0 4 0 * common
Ta 0 0 0 0 * common
Ta 0 0 5 0 -F -F -F -F -F curated
Ta 0 0 5 0 -Cl -Cl -Cl -Cl -Cl curated
Ta 0 0 5 0 -F -F -F =O curated
Ta 0 0 5 0 -Cl -Cl -Cl =O curated
Ta 0 0 5 0 -O =O =O curated
Ta 0 0 5 0 -O -O -O =O curated
W 0 0 0 0 * common
W 0 0 6 0 =O =O =O curated
W 0 0 6 0 -O -O =O =O curated
W 0 0 6 0 -F -F -F -F -F -F curated
W 0 0 6 0 -Cl -Cl -Cl -Cl -Cl -Cl curated
W 0 0 6 0 -F -F -F -F =O curated
Re 0 0 0 0 * common
Os 0 0 0 0 * common
Os 0 0 6 0 =O =O =O curated
Os 0 0 6 0 -O -O =O =O curated
Os 0 0 8 0 =O =O =O =O curated
Os 0 0 8 0 -O -O =O =O =O curated
Ir -3 0 6 0 -Cl -Cl -Cl -Cl -Cl -Cl curated
Ir 0 0 0 0 * common
Ir 0 0 1 0 -O curated
Ir 0 0 1 0 -F curated
Ir 0 0 1 0 -Cl curated
Ir 0 0 1 0 -Br curated
Ir 0 0 1 0 -I curated
Ir 0 0 2 0 -Cl -Cl curated
Ir 0 0 2 0 -Br -Br curated
Ir 0 0 2 0 -I -I curated
Ir 0 0 2 0 -S -S curated
Ir 0 0 2 0 =S curated
Ir 0 0 3 0 * common
Ir 0 0 4 0 * common
Ir 0 0 5 0 -F -F -F -F -F curated
Ir 0 0 6 0 -F -F -F -F -F -F curated
Pt 0 0 0 0 * common
Pt 0 0 2 0 * common
Pt 0 0 4 0 -N -N -Cl -Cl curated
Pt 0 0 4 0 -N -N -O -O curated
Pt 0 0 4 0 =O =O curated
Pt 0 0 6 0 -F -F -F -F -F -F curated
Pt 0 0 6 0 =O =O =O curated
Pt 2 0 0 0 * curated
Au -1 0 4 0 -Cl -Cl -Cl -Cl curated
Au 0 0 0 0 * common
Au 0 0 3 0 -Cl -Cl -Cl curated
Au 0 0 3 0 -O -Cl -Cl curated
Au 0 0 3 0 -Br -Br -Br curated
Au 1 0 0 0 * curated
Au 3 0 0 0 * curated
Hg 0 0 0 0 * common
Hg 0 0 2 0 * common
Hg 2 0 0 0 * curated
Tl -3 0 6 0 -Cl -Cl -Cl -Cl -Cl -Cl curated
Tl 0 0 0 0 * common
Tl 0 0 1 0 * common
Tl 1 0 0 0 * curated
Tl 1 0 2 0 -C -C curated
Tl 3 0 0 0 * curated
Pb -2 0 4 0 -O -O -O -O curated
Pb -2 0 4 0 -O -O =O curated
Pb 0 0 0 0 * common
Pb 0 0 2 0 * common
Pb 0 0 4 0 =O =O curated
Pb 0 0 4 0 -O -O -O -O curated
Pb 0 0 4 0 -O -O =O curated
Pb 0 0 4 0 -F -F -F -F curated
Pb 0 0 4 0 -Cl -Cl -Cl -Cl curated
Pb 0 0 4 0 -C -C -C -C curated
Pb 2 0 0 0 * curated
Bi 0 0 0 0 * common
Bi 0 0 1 0 -Cl curated
Bi 0 0 1 0 -Br curated
Bi 0 0 2 0 -Cl -Cl curated
Bi 0 0 2 0 -Br -Br curated
Bi 0 0 2 0 -I -I curated
Bi 0 0 2 0 -S -S curated
Bi 0 0 2 0 =S curated
Bi 0 0 2 0 -Se -Se curated
Bi 0 0 2 0 =Se curated
Bi 0 0 3 0 * common
Bi 0 0 4 0 -Cl -Cl -Cl -Cl curated
Bi 0 0 4 0 =O =O curated
Bi 0 0 5 0 -F -F -F -F -F curated
Bi 0 0 5 0 -O =O =O curated
Bi 0 0 5 0 -O -O -O =O curated
Bi 3 0 0 0 * curated
Po 0 0 0 0 * common
Po 0 0 2 0 * common
Po 0 0 4 0 =O =O curated
Po 0 0 4 0 -Cl -Cl -Cl -Cl curated
Po 0 0 4 0 -Br -Br -Br -Br curated
Po 0 0 4 0 -I -I -I -I curated
Po 0 0 6 0 =O =O =O curated
Po 0 0 6 0 -F -F -F -F -F -F curated
At -1 0 0 0 * curated
At 0 0 0 0 * common
At 0 0 1 0 * common
At 0 0 5 0 -O =O =O curated
At 1 0 0 0 * curated
Rn 0 0 0 0 * common
Rn 0 0 2 0 -F -F curated
Rn 1 0 1 0 -F curated
Fr 0 0 0 0 * common
Fr 0 0 1 0 * common
Fr 1 0 0 0 * curated
Ra 0 0 0 0 * common
Ra 0 0 2 0 * common
Ra 2 0 0 0 * curated
Ac 0 0 0 0 * common
Ac 0 0 3 0 * common
Ac 3 0 0 0 * curated
Th 0 0 0 0 * common
Th 0 0 2 0 -Br -Br curated
Th 0 0 2 0 -I -I curated
Th 0 0 2 0 -H -H curated
Th 0 0 3 0 -Br -Br -Br curated
Th 0 0 3 0 -I -I -I curated
Th 0 0 4 0 * common
Th 4 0 0 0 * curated
Pa 0 0 0 0 * common
Pa 0 0 2 0 =O curated
Pa 0 0 3 0 -H -H -H curated
Pa 0 0 4 0 * common
Pa 0 0 5 0 * common
Pa 4 0 0 0 * curated
U 0 0 0 0 * common
U 0 0 3 0 * common
U 0 0 4 0 * common
U 0 0 5 0 * common