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babel-1.6
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Makefile,
README.1ST,
addh.c,
addh2.c,
aromatic.c,
assbnd.c,
asstypes.c,
babel.h,
bblmacs.h,
bblmast.h,
bbltyp.h,
block.c,
bndord.c,
bo.c,
buildct.c,
combine.c,
convert.c,
delatms.c,
delh2o.c,
element.lis,
filesrch.c,
fileutil.c,
gastchg.c,
gauss.hdr,
htoend.c,
int2cart.c,
intcart.c,
menus.c,
miniums.c,
molwt.c,
new.lis,
nodummy.c,
orient.c,
precip.c,
printbad.c,
progress.c,
psgvb.hdr,
quanta.lis,
rdalch.c,
rdampout.c,
rdbalst.c,
rdbgf.c,
rdboogie.c,
rdc3d.c,
rdcacao.c,
rdcadpac.c,
rdcharmm.c,
rdcsd.c,
rddock.c,
rddpdb.c,
rdelmnts.c,
rdfdat.c,
rdfeat.c,
rdfract.c,
rdg96.c,
rdgamout.c,
rdgauout.c,
rdgzmat.c,
rdhin.c,
rdinsite.c,
rdint.c,
rdirc.c,
rdisis.c,
rdm3d.c,
rdmacmod.c,
rdmacmol.c,
rdmdl.c,
rdmicro.c,
rdmm2.c,
rdmm2in.c,
rdmm3.c,
rdmolen.c,
rdmopac.c,
rdmopcrt.c,
rdpcmod.c,
rdpdb.c,
rdprep.c,
rdpsgout.c,
rdpsgvin.c,
rdquanta.c,
rdschak.c,
rdshelx.c,
rdsmiles.c,
rdspart.c,
rdspmm.c,
rdspsemi.c,
rdsybmol.c,
rdsybyl.c,
rdtypes.c,
rdunichm.c,
rdwiz.c,
rdxed.c,
rdxyz.c,
renum.c,
report.c,
rings.c,
ringutil.c,
sets.c,
smilesto.c,
spline.c,
strngutl.c,
tokenst.c,
tosmiles.c,
tree.c,
typbybo.c,
types.lis,
umslist.c,
utils.c,
vectors.c,
wralch.c,
wrbalst.c,
wrbgf.c,
wrbmin.c,
wrbox.c,
wrc3d.c,
wrcacao.c,
wrcache.c,
wrcacint.c,
wrchdrw.c,
wrcontmp.c,
wrcsr.c,
wrcssr.c,
wrdock.c,
wrdpdb.c,
wrfeat.c,
wrfh.c,
wrg96.c,
wrgamess.c,
wrgau.c,
wrgaucrt.c,
wrhin.c,
wricon.c,
wrint.c,
wrisis.c,
wrm3d.c,
wrmaccs.c,
wrmacmod.c,
wrmcmol.c,
wrmdl.c,
wrmicro.c,
wrmimic.c,
wrmiv.c,
wrmm2.c,
wrmm3.c,
wrmopac.c,
wrpcmod.c,
wrpdb.c,
wrpsgv.c,
wrpsgvz.c,
wrsmiles.c,
wrspart.c,
wrsybmol.c,
wrsybyl.c,
wrtinker.c,
wrtorlst.c,
wrunichm.c,
wrwiz.c,
wrxed.c,
wrxyz.c
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106 17
INT ATN HYB MMD MM2 XYZ ALC HAD MCML C3D SYB MOL MAP DRE XED DOK M3D
X 0 0 62 0 X Du 0 X 0 Du 26 X X 21 25 un.0
Mn 25 0 62 0 Mn Du 0 M 258 Du 26 Mn Mn 20 25 Mn.0
Fe 26 0 62 0 Fe Du 0 M 266 Du 26 Fe Fe 20 25 Fe.6
Li 25 0 62 0 Li LI 0 M 258 Du 26 Li Li 20 25 Li.0
Du 0 0 61 0 Du Du 0 Z 0 Du 26 Du Du 20 25 un.0
C3 6 3 3 1 C C3 4 C 64 C.3 1 C3 C_3 1 5 C.4
C2 6 2 2 2 C C2 3 C 63 C.2 2 C2 C_2 2 1 C.3
C2 6 2 2 38 C C2 3 C 63 C.2 2 C2 C_2 2 1 C.3
C1 6 1 1 4 C C1 2 C 62 C.1 4 C1 C_1 4 1 C.2
Cac 6 2 2 3 C C2 0 C 63 C.2 2 C2 C_2 2 1 C.3
Cbl 6 2 2 3 C C2 3 C 63 C.2 2 C2 C_2 2 1 C.3
C- 6 2 10 27 C C3 4 C 64 C.3 1 C3 C_3 1 1 C.4
N3+ 7 3 32 39 N N3+ 4 N 79 N.4 31 N3 N_3 5 9 N.4
N3 7 3 26 8 N N3 3 N 73 N.3 5 N3 N_3 6 10 N.4
N2 7 2 25 9 N NPL3 2 N 72 N.2 19 N2 N_2 8 8 N.3
Npl 7 2 25 9 N NPL3 3 N 72 N.pl3 19 N2 N_2 9 8 N.3
Naz 7 2 25 37 N N2 0 N 72 N.2 6 N2 N_2 7 8 N.3
N1 7 1 24 10 N N1 0 N 71 N.1 7 N1 N_1 23 8 N.2
Nox 7 2 26 8 N N2 0 N 72 N.4 6 N2 N_2 6 8 N.3
Ntr 7 2 25 9 N N2 0 N 72 N.pl3 6 N2 N_2 8 8 N.3
Ng+ 7 2 35 8 N NPL3 3 N 79 N.pl3 31 N2 N_2 5 9 N.3
O3 8 3 16 6 O O3 2 O 82 O.3 8 O3 O_3 10 12 O.4
Oes 8 3 16 6 O O3 2 O 82 O.3 8 O3 O_2 11 12 O.4
O2 8 2 15 7 O O2 0 O 81 O.2 9 O2 O_2 11 11 O.3
O- 8 2 20 7 O O2 0 O 86 O.co2 9 O2 O_3 26 12 O.R
S3 16 3 49 15 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.4
S 16 3 52 16 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.2
S3+ 16 3 49 16 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.4
S2 16 2 49 17 S S2 0 S 161 S.2 18 S2 S_3 13 14 S.3
Sac 16 2 49 17 S SO 0 S 161 S.3 29 S3 S_3 12 14 S.4
So2 16 3 49 18 S SO2 0 S 161 S.o2 30 S3 S_3 12 14 S.4
Sox 16 2 49 18 S SO2 0 S 161 S.o 30 S3 S_3 12 14 S.4
S 16 3 49 15 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.2
Bac 5 0 54 27 B Du 0 B 53 Du 26 B2 B_2 20 20 B.0
Box 5 0 54 26 B Du 0 B 53 Du 26 B2 B_2 20 20 B.0
B 5 0 55 27 B B 0 B 53 Du 26 B3 B_3 20 20 B.0
P3 15 3 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4
Pac 15 2 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4
Pox 15 3 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4
P3+ 15 3 53 25 P P3 0 P 154 P.3 12 P3 P_3 14 13 P.4
P 15 3 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4
HC 1 0 41 5 H H 0 H 11 H 13 H H_ 15 7 H.1
H- 1 0 45 5 H H 0 H 11 H 13 H H_ 15 6 H.1
H 1 0 48 5 H H 0 H 11 H 13 H H_ 15 6 H.1
H 1 0 48 5 D H 0 H 12 H 13 H H_ 15 6 H.1
DC 1 0 48 36 D H 0 D 19 H 13 D H_ 15 6 H.1
D 1 0 48 36 D H 0 D 19 H 13 D H_ 15 6 H.1
F 9 0 56 11 F F 0 F 91 F 16 F F_ 16 15 F.1
Cl 17 0 57 12 Cl CL 0 L 171 Cl 15 Cl Cl 17 16 Cl.1
Br 35 0 58 13 Br BR 0 R 351 Br 14 Br Br 18 17 Br.1
I 53 0 59 14 I I 0 I 531 I 17 I I_ 19 18 I.1
Ge 32 0 62 31 Ge GE 0 E 324 Du 26 Ge Ge3 20 25 Ge.4
Sn 50 0 62 32 Sn SN 0 X 504 Du 26 Sn Xx 20 25 Sn.0
Pb 82 0 62 33 Pb PB 0 Z 824 Du 26 Pb Xx 20 25 Pb.0
Se 34 0 62 34 Se SE 0 Z 342 Du 26 Se Se3 20 25 Se.4
Te 52 0 62 35 Te TE 0 Z 0 Du 26 Te Te3 20 25 Te.4
O 8 0 23 6 O O 0 Z 82 O.3 8 O O_3 10 12 O.4
Lp 0 0 63 20 Lp Lp 0 Z 10 LP 20 Lp Xx 30 25 ep.1
C- 6 0 10 0 C C2 0 C 61 C.2 2 C-3 Xx 2 5 C.4
C. 6 0 12 0 C C2 0 C 0 C.2 2 C.3 Xx 2 5 C.3
NC 7 0 29 9 N N2 0 N 72 N.2 6 N2 N_2 8 8 N.3
N2+ 7 0 36 9 N N2 0 N 78 N.2 6 N2 N_2 7 8 N.3
Z0 0 0 62 0 Du Du 0 Z 0 Du 26 Xx Xx 20 25 un.0
HO 1 0 42 21 H H 0 H 11 H 13 H H_HB 15 25 H.1
H+ 1 0 44 5 H H 0 H 11 H 13 H H_ 15 6 H.0
HN 1 0 43 23 H H 0 H 11 H 13 H H_HB 15 6 H.1
C3 6 0 3 22 H H 0 C 64 H 13 C3 C_3 1 5 C.4
H 1 0 43 28 H H 0 H 11 H 13 H H_ 15 6 H.1
Cx 6 0 62 29 C C 0 C 64 C 1 Xx Xx 20 5 un.0
N2 7 0 25 40 N N2 0 N 72 N 6 N2 N_2 8 8 N.3
HO 1 0 42 24 O H 0 O 11 O 13 H H_HB 15 6 H.1
W 74 0 62 0 W W 0 W 744 W 26 W Xx 20 25 W.0
Car 6 2 2 2 C C2 3 C 2 C.ar 3 C2 C_R 3 1 C.R
Nar 7 2 25 9 N NPL3 2 N 37 N.ar 11 N2 N_R 8 8 N.R
Nam 7 2 25 9 N NPL3 3 N 9 N.am 28 N2 N_2 8 8 N.3
Na 11 0 25 9 Na Na 0 Z 9 Na 21 NA Xx 20 19 Na.6
K 19 0 0 0 K K 0 Z 190 K 22 K Xx 20 19 K.0
Ca 20 0 0 0 Ca Ca 0 Z 200 Ca 23 CA Ca 20 21 Ca.6
Li 9 0 0 0 Li Li 0 Z 97 Li 24 LI Xx 20 20 Li.0
Al 13 0 0 0 Al Al 0 Z 133 Al 25 AL Al3 20 20 Al.6
Si 14 0 60 0 Si Si 4 Z 19 Si 27 SI Si3 20 24 Si.4
OCO2 4 0 18 47 O O 1 O 47 O.co2 32 O2 O_2 11 1 O.3
C+ 6 2 11 30 C C2 3 C 2 C.cat 33 C2 C_2 2 1 C.3
O2 8 0 15 41 O O2 0 O 81 O.2 9 O2 O_2 11 11 O.R
Pd 46 0 62 464 Pd Du 0 Z 464 Du 26 Du Du 20 25 Pd.0
Pt 46 0 62 464 Pt Du 0 Z 464 Du 26 Pt Du 20 25 Pt.0
Ni 28 0 62 0 Ni Du 0 M 284 Du 26 Ni Ni 20 25 Ni.0
Cu 29 0 62 0 Cu Du 0 M 000 Du 26 Cu Cu 20 25 Cu.0
N4 7 0 32 39 N N3+ 4 N 79 N.4 31 N3 N_3 5 9 N.4
Npl 7 2 25 9 N NPL3 3 N 72 N.pl3N 19 N2 N_2 9 8 N.3
O- 8 2 20 7 O O2 0 O 86 O.co2O 9 O2 O_3 26 12 O.R
C+ 6 2 11 30 C C2 3 C 2 C.catC 33 C2 C_2 2 1 C.3
O 8 2 20 7 O O3 0 O 86 O.3 9 O3 O_3 26 12 O.3
C 6 3 3 1 C C3 4 C 64 C.3 1 C3 C_3 1 5 C.4
V 23 0 62 0 V Du 0 Z 234 V 0 V Du 20 25 V.0
Zn 30 0 62 0 Zn Zn 0 Z 234 Zn 0 V Zn 20 25 Zn.0
Cany 6 0 62 30 C C 3 C 2 C. 33 C C 2 1 C.0
Nany 7 0 62 30 N N 3 N 2 N. 33 N N 2 1 N.0
Oany 8 0 62 30 O O 3 O 2 O. 33 O O 2 1 O.0
Sany 16 0 62 30 S S 3 S 2 S. 33 S S 2 1 S.0
Rar 6 0 62 30 C C 3 C 2 R.ar 33 C C 2 1 C.0
R 6 0 62 30 C C 3 C 2 R. 33 C C 2 1 C.0
Nr 6 0 62 30 C C 3 C 2 Nr. 33 C C 2 1 C.0
Oco2 8 2 20 7 O O2 0 O 86 O.co2 9 O2 O_3 26 12 O.R
So 16 2 49 18 S SO2 0 S 161 S.o2 30 S3 S_3 12 14 S.4
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