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############################################################################## |
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# # |
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# Open Babel file: types.txt # |
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# # |
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# Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc. # |
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# Some portions Copyright (c) 2001-2003 Geoffrey R. Hutchison # |
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# Part of the Open Babel package, under the GNU General Public License (GPL)# |
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# # |
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# Conversion between different external atom types # |
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# (used by data.cpp:OBTypeTable) # |
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# # |
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# First line specifies size of the table: # rows # columns # |
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# Second line specifies type names used in the code # |
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# Remaining lines specify equivalent atomic type names in each column # |
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# # |
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############################################################################## |
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188 19 |
| 18 |
INT ATN HYB MMD MM2 XYZ ALC HAD MCML C3D SYB MOL MAP DRE XED DOK M3D IDX SBN |
| 19 |
X 0 0 62 0 X Du 0 X 0 Du 26 X X 21 25 un.0 0 26 |
| 20 |
Mn 25 0 62 0 Mn Du 0 M 258 Mn 26 Mn Mn 20 25 Mn.0 1 26 |
| 21 |
Fe 26 0 62 0 Fe Du 0 M 266 Fe 26 Fe Fe 20 25 Fe.6 2 26 |
| 22 |
Du 0 0 61 0 Du Du 0 Z 0 Du 26 Du Du 20 25 un.0 3 26 |
| 23 |
C3 6 3 3 1 C C3 4 C 64 C.3 1 C3 C_3 1 5 C.4 4 1 |
| 24 |
C2 6 2 2 2 C C2 3 C 63 C.2 2 C2 C_2 2 1 C.3 5 2 |
| 25 |
C2 6 2 2 38 C C2 3 C 63 C.2 2 C2 C_2 2 1 C.3 6 2 |
| 26 |
C1 6 1 1 4 C C1 2 C 62 C.1 4 C1 C_1 4 1 C.2 7 4 |
| 27 |
Cac 6 2 2 3 C C2 0 C 63 C.2 2 C2 C_2 2 1 C.3 8 2 |
| 28 |
Cbl 6 2 2 3 C C2 3 C 63 C.2 2 C2 C_2 2 1 C.3 9 2 |
| 29 |
C- 6 2 10 27 C C3 4 C 64 C.3 1 C3 C_3 1 1 C.4 10 1 |
| 30 |
N3+ 7 3 32 39 N N3+ 4 N 79 N.4 31 N3 N_3 5 9 N.4 11 31 |
| 31 |
N3 7 3 26 8 N N3 3 N 73 N.3 5 N3 N_3 6 10 N.4 12 5 |
| 32 |
N2 7 2 25 9 N NPL3 2 N 72 N.2 19 N2 N_2 8 8 N.3 13 6 |
| 33 |
Npl 7 2 25 9 N NPL3 3 N 72 N.pl3 19 N2 N_2 9 8 N.3 14 19 |
| 34 |
Naz 7 2 25 37 N N2 0 N 72 N.2 6 N2 N_2 7 8 N.3 15 6 |
| 35 |
N1 7 1 24 10 N N1 0 N 71 N.1 7 N1 N_1 23 8 N.2 16 7 |
| 36 |
Nox 7 2 26 8 N N2 0 N 72 N.4 6 N2 N_2 6 8 N.3 17 31 |
| 37 |
Ntr 7 2 25 9 N N2 0 N 72 N.pl3 6 N2 N_2 8 8 N.3 18 19 |
| 38 |
Ng+ 7 2 35 8 N NPL3 3 N 79 N.pl3 31 N2 N_2 5 9 N.3 19 19 |
| 39 |
O3 8 3 16 6 O O3 2 O 82 O.3 8 O3 O_3 10 12 O.4 20 8 |
| 40 |
Oes 8 3 16 6 O O3 2 O 82 O.3 8 O3 O_2 11 12 O.4 21 8 |
| 41 |
O2 8 2 15 7 O O2 0 O 81 O.2 9 O2 O_2 11 11 O.3 22 9 |
| 42 |
O- 8 2 20 7 O O2 0 O 86 O.co2 9 O2 O_3 26 12 O.R 23 32 |
| 43 |
S3 16 3 49 15 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.4 24 10 |
| 44 |
S 16 3 52 16 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.2 25 10 |
| 45 |
S3+ 16 3 49 16 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.4 26 10 |
| 46 |
S2 16 2 49 17 S S2 0 S 161 S.2 18 S2 S_3 13 14 S.3 27 18 |
| 47 |
Sac 16 2 49 17 S SO 0 S 161 S.3 29 S3 S_3 12 14 S.4 28 10 |
| 48 |
So2 16 3 49 18 S SO2 0 S 161 S.o2 30 S3 S_3 12 14 S.4 29 30 |
| 49 |
Sox 16 2 49 18 S SO2 0 S 161 S.o 30 S3 S_3 12 14 S.4 30 29 |
| 50 |
S 16 3 49 15 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.2 31 10 |
| 51 |
Bac 5 0 54 27 B B 0 B 53 B 26 B2 B_2 20 20 B.0 32 26 |
| 52 |
Box 5 0 54 26 B B 0 B 53 B 26 B2 B_2 20 20 B.0 33 26 |
| 53 |
B 5 0 55 27 B B 0 B 53 B 26 B3 B_3 20 20 B.0 34 26 |
| 54 |
P3 15 3 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 35 12 |
| 55 |
Pac 15 2 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 36 12 |
| 56 |
Pox 15 3 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 37 12 |
| 57 |
P3+ 15 3 53 25 P P3 0 P 154 P.3 12 P3 P_3 14 13 P.4 38 12 |
| 58 |
P 15 3 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 39 12 |
| 59 |
HC 1 0 41 5 H H 0 H 11 H 13 H H_ 15 7 H.1 40 13 |
| 60 |
H- 1 0 45 5 H H 0 H 11 H 13 H H_ 15 6 H.1 41 13 |
| 61 |
H 1 0 48 5 H H 0 H 11 H 13 H H_ 15 6 H.1 42 13 |
| 62 |
H 1 0 48 5 D H 0 H 12 H 13 H H_ 15 6 H.1 43 13 |
| 63 |
DC 1 0 48 36 D H 0 D 19 H 13 D H_ 15 6 H.1 44 13 |
| 64 |
D 1 0 48 36 D H 0 D 19 H 13 D H_ 15 6 H.1 45 13 |
| 65 |
F 9 0 56 11 F F 0 F 91 F 16 F F_ 16 15 F.1 46 16 |
| 66 |
Cl 17 0 57 12 Cl CL 0 L 171 Cl 15 Cl Cl 17 16 Cl.1 47 15 |
| 67 |
Br 35 0 58 13 Br BR 0 R 351 Br 14 Br Br 18 17 Br.1 48 14 |
| 68 |
I 53 0 59 14 I I 0 I 531 I 17 I I_ 19 18 I.1 49 17 |
| 69 |
Ge 32 0 62 31 Ge GE 0 E 324 Ge 26 Ge Ge3 20 25 Ge.4 50 26 |
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Sn 50 0 62 32 Sn SN 0 X 504 Sn 26 Sn Xx 20 25 Sn.0 51 26 |
| 71 |
Pb 82 0 62 33 Pb PB 0 Z 824 Pb 26 Pb Xx 20 25 Pb.0 52 26 |
| 72 |
Se 34 0 62 34 Se SE 0 Z 342 Se 26 Se Se3 20 25 Se.4 53 26 |
| 73 |
Te 52 0 62 35 Te TE 0 Z 0 Te 26 Te Te3 20 25 Te.4 54 26 |
| 74 |
O 8 0 23 6 O O 0 Z 82 O.3 8 O O_3 10 12 O.4 55 8 |
| 75 |
Lp 0 0 63 20 Lp Lp 0 Z 10 LP 20 Lp Xx 30 25 ep.1 56 20 |
| 76 |
C- 6 0 10 0 C C2 0 C 61 C.2 2 C-3 Xx 2 5 C.4 57 2 |
| 77 |
C. 6 0 12 0 C C2 0 C 0 C.2 2 C.3 Xx 2 5 C.3 58 2 |
| 78 |
NC 7 0 29 9 N N2 0 N 72 N.2 6 N2 N_2 8 8 N.3 59 6 |
| 79 |
N2+ 7 0 36 9 N N2 0 N 78 N.2 6 N2 N_2 7 8 N.3 60 6 |
| 80 |
Z0 0 0 62 0 Du Du 0 Z 0 Du 26 Xx Xx 20 25 un.0 61 26 |
| 81 |
HO 1 0 42 21 H H 0 H 11 H 13 H H_HB 15 25 H.1 62 13 |
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H+ 1 0 44 5 H H 0 H 11 H 13 H H_ 15 6 H.0 63 13 |
| 83 |
HN 1 0 43 23 H H 0 H 11 H 13 H H_HB 15 6 H.1 64 13 |
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C3 6 0 3 22 H H 0 C 64 H 13 C3 C_3 1 5 C.4 65 13 |
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H 1 0 43 28 H H 0 H 11 H 13 H H_ 15 6 H.1 66 13 |
| 86 |
Cx 6 0 62 29 C C 0 C 64 C 1 Xx Xx 20 5 un.0 67 26 |
| 87 |
N2 7 0 25 40 N N2 0 N 72 N 6 N2 N_2 8 8 N.3 68 26 |
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HO 1 0 42 24 O H 0 O 11 O 13 H H_HB 15 6 H.1 69 26 |
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W 74 0 62 0 W W 0 W 744 W 26 W Xx 20 25 W.0 70 26 |
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Car 6 2 2 2 C C2 3 C 2 C.ar 3 C2 C_R 3 1 C.R 71 3 |
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Nar 7 2 25 9 N NPL3 2 N 37 N.ar 11 N2 N_R 8 8 N.R 72 11 |
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Nam 7 2 25 9 N NPL3 3 N 9 N.am 28 N2 N_2 8 8 N.3 73 28 |
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Na 11 0 25 9 Na Na 0 Z 9 Na 21 NA Na 20 19 Na.6 74 21 |
| 94 |
K 19 0 0 0 K K 0 Z 190 K 22 K Xx 20 19 K.0 75 22 |
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Ca 20 0 0 0 Ca Ca 0 Z 200 Ca 23 CA Ca 20 21 Ca.6 76 23 |
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Li 3 0 62 0 Li LI 0 M 258 Li 26 Li Li 20 25 Li.0 77 24 |
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Al 13 0 0 0 Al Al 0 Z 133 Al 25 AL Al3 20 20 Al.6 78 25 |
| 98 |
Si 14 0 60 0 Si Si 4 Z 19 Si 27 SI Si3 20 24 Si.4 79 27 |
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OCO2 8 0 18 47 O O 1 O 47 O.co2 32 O2 O_2 11 1 O.3 80 32 |
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C+ 6 2 11 30 C C2 3 C 2 C.cat 33 C2 C_2 2 1 C.3 81 33 |
| 101 |
O2 8 0 15 41 O O2 0 O 81 O.2 9 O2 O_2 11 11 O.R 82 9 |
| 102 |
Pd 46 0 62 464 Pd Du 0 Z 464 Pd 26 Du Du 20 25 Pd.0 83 26 |
| 103 |
Pt 78 0 62 464 Pt Du 0 Z 464 Pt 26 Pt Du 20 25 Pt.0 84 26 |
| 104 |
Ni 28 0 62 0 Ni Du 0 M 284 Ni 26 Ni Ni 20 25 Ni.0 85 26 |
| 105 |
Cu 29 0 62 0 Cu Du 0 M 000 Cu 26 Cu Cu 20 25 Cu.0 86 26 |
| 106 |
N4 7 0 32 39 N N3+ 4 N 79 N.4 31 N3 N_3 5 9 N.4 87 31 |
| 107 |
Npl 7 2 25 9 N NPL3 3 N 72 N.pl3N 19 N2 N_2 9 8 N.3 88 19 |
| 108 |
O- 8 2 20 7 O O2 0 O 86 O.co2O 9 O2 O_3 26 12 O.R 89 32 |
| 109 |
C+ 6 2 11 30 C C2 3 C 2 C.catC 33 C2 C_2 2 1 C.3 90 33 |
| 110 |
O 8 2 20 7 O O3 0 O 86 O. 9 O3 O_3 26 12 O.3 91 26 |
| 111 |
C 6 3 3 1 C C3 4 C 64 C. 1 C3 C_3 1 5 C.4 92 26 |
| 112 |
V 23 0 62 0 V Du 0 Z 234 V 0 V Du 20 25 V.0 93 26 |
| 113 |
Zn 30 0 62 0 Zn Zn 0 Z 234 Zn 0 V Zn 20 25 Zn.0 94 26 |
| 114 |
Cany 6 0 62 30 C C 3 C 2 C. 33 C C 2 1 C.0 95 26 |
| 115 |
Nany 7 0 62 30 N N 3 N 2 N. 33 N N 2 1 N.0 96 26 |
| 116 |
Oany 8 0 62 30 O O 3 O 2 O. 33 O O 2 1 O.0 97 26 |
| 117 |
Sany 16 0 62 30 S S 3 S 2 S. 33 S S 2 1 S.0 98 26 |
| 118 |
Rar 6 0 62 30 C C 3 C 2 R.ar 33 C C 2 1 C.0 99 26 |
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R 6 0 62 30 C C 3 C 2 R. 33 C C 2 1 C.0 100 26 |
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Nr 6 0 62 30 C C 3 C 2 Nr. 33 C C 2 1 C.0 101 26 |
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O.co2 8 2 20 7 O O2 0 O 86 O.co2 9 O2 O_3 26 12 O.R 102 32 |
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So 16 2 49 18 S SO2 0 S 161 S.o2 30 S3 S_3 12 14 S.4 103 30 |
| 123 |
He 2 0 0 0 He 0 0 0 0 He 0 0 0 0 0 0 104 26 |
| 124 |
Be 4 0 0 0 Be 0 0 0 0 Be 0 0 0 0 0 0 105 26 |
| 125 |
Ne 10 0 0 0 Ne 0 0 0 0 Ne 0 0 0 0 0 0 106 26 |
| 126 |
Mg 12 0 0 0 Mg 0 0 0 0 Mg 0 0 0 0 0 0 107 26 |
| 127 |
Sc 21 0 0 0 Sc 0 0 0 0 Sc 0 0 0 0 0 0 108 26 |
| 128 |
Ti 22 0 0 0 Ti 0 0 0 0 Ti 0 0 0 0 0 0 109 26 |
| 129 |
Cr 24 0 0 0 Cr 0 0 0 0 Cr 0 0 0 0 0 0 110 26 |
| 130 |
Co 27 0 0 0 Co 0 0 0 0 Co 0 0 0 0 0 0 111 26 |
| 131 |
Ga 31 0 0 0 Ga 0 0 0 0 Ga 0 0 0 0 0 0 112 26 |
| 132 |
As 33 0 0 0 As 0 0 0 0 As 0 0 0 0 0 0 113 26 |
| 133 |
Kr 36 0 0 0 Kr 0 0 0 0 Kr 0 0 0 0 0 0 114 26 |
| 134 |
Rb 37 0 0 0 Rb 0 0 0 0 Rb 0 0 0 0 0 0 115 26 |
| 135 |
Sr 38 0 0 0 Sr 0 0 0 0 Sr 0 0 0 0 0 0 116 26 |
| 136 |
Y 39 0 0 0 Y 0 0 0 0 Y 0 0 0 0 0 0 117 26 |
| 137 |
Zr 40 0 0 0 Zr 0 0 0 0 Zr 0 0 0 0 0 0 118 26 |
| 138 |
Nb 41 0 0 0 Nb 0 0 0 0 Nb 0 0 0 0 0 0 119 26 |
| 139 |
Mo 42 0 0 0 Mo 0 0 0 0 Mo 0 0 0 0 0 0 120 26 |
| 140 |
Tc 43 0 0 0 Tc 0 0 0 0 Tc 0 0 0 0 0 0 121 26 |
| 141 |
Ru 44 0 0 0 Ru 0 0 0 0 Ru 0 0 0 0 0 0 122 26 |
| 142 |
Rh 45 0 0 0 Rh 0 0 0 0 Rh 0 0 0 0 0 0 123 26 |
| 143 |
Ag 47 0 0 0 Ag 0 0 0 0 Ag 0 0 0 0 0 0 124 26 |
| 144 |
Cd 48 0 0 0 Cd 0 0 0 0 Cd 0 0 0 0 0 0 125 26 |
| 145 |
In 49 0 0 0 In 0 0 0 0 In 0 0 0 0 0 0 126 26 |
| 146 |
Sb 51 0 0 0 Sb 0 0 0 0 Sb 0 0 0 0 0 0 127 26 |
| 147 |
Xe 54 0 0 0 Xe 0 0 0 0 Xe 0 0 0 0 0 0 128 26 |
| 148 |
Cs 55 0 0 0 Cs 0 0 0 0 Cs 0 0 0 0 0 0 129 26 |
| 149 |
Ba 56 0 0 0 Ba 0 0 0 0 Ba 0 0 0 0 0 0 130 26 |
| 150 |
La 57 0 0 0 La 0 0 0 0 La 0 0 0 0 0 0 131 26 |
| 151 |
Ce 58 0 0 0 Ce 0 0 0 0 Ce 0 0 0 0 0 0 132 26 |
| 152 |
Pr 59 0 0 0 Pr 0 0 0 0 Pr 0 0 0 0 0 0 133 26 |
| 153 |
Nd 60 0 0 0 Nd 0 0 0 0 Nd 0 0 0 0 0 0 134 26 |
| 154 |
Pm 61 0 0 0 Pm 0 0 0 0 Pm 0 0 0 0 0 0 135 26 |
| 155 |
Sm 62 0 0 0 Sm 0 0 0 0 Sm 0 0 0 0 0 0 136 26 |
| 156 |
Eu 63 0 0 0 Eu 0 0 0 0 Eu 0 0 0 0 0 0 137 26 |
| 157 |
Gd 64 0 0 0 Gd 0 0 0 0 Gd 0 0 0 0 0 0 138 26 |
| 158 |
Tb 65 0 0 0 Tb 0 0 0 0 Tb 0 0 0 0 0 0 139 26 |
| 159 |
Dy 66 0 0 0 Dy 0 0 0 0 Dy 0 0 0 0 0 0 140 26 |
| 160 |
Ho 67 0 0 0 Ho 0 0 0 0 Ho 0 0 0 0 0 0 141 26 |
| 161 |
Er 68 0 0 0 Er 0 0 0 0 Er 0 0 0 0 0 0 142 26 |
| 162 |
Tm 69 0 0 0 Tm 0 0 0 0 Tm 0 0 0 0 0 0 143 26 |
| 163 |
Yb 70 0 0 0 Yb 0 0 0 0 Yb 0 0 0 0 0 0 144 26 |
| 164 |
Lu 71 0 0 0 Lu 0 0 0 0 Lu 0 0 0 0 0 0 145 26 |
| 165 |
Hf 72 0 0 0 Hf 0 0 0 0 Hf 0 0 0 0 0 0 146 26 |
| 166 |
Ta 73 0 0 0 Ta 0 0 0 0 Ta 0 0 0 0 0 0 147 26 |
| 167 |
Re 75 0 0 0 Re 0 0 0 0 Re 0 0 0 0 0 0 148 26 |
| 168 |
Os 76 0 0 0 Os 0 0 0 0 Os 0 0 0 0 0 0 149 26 |
| 169 |
Ir 77 0 0 0 Ir 0 0 0 0 Ir 0 0 0 0 0 0 150 26 |
| 170 |
Au 79 0 0 0 Au 0 0 0 0 Au 0 0 0 0 0 0 151 26 |
| 171 |
Hg 80 0 0 0 Hg 0 0 0 0 Hg 0 0 0 0 0 0 152 26 |
| 172 |
Tl 81 0 0 0 Tl 0 0 0 0 Tl 0 0 0 0 0 0 153 26 |
| 173 |
Bi 83 0 0 0 Bi 0 0 0 0 Bi 0 0 0 0 0 0 154 26 |
| 174 |
Po 84 0 0 0 Po 0 0 0 0 Po 0 0 0 0 0 0 155 26 |
| 175 |
At 85 0 0 0 At 0 0 0 0 At 0 0 0 0 0 0 156 26 |
| 176 |
Rn 86 0 0 0 Rn 0 0 0 0 Rn 0 0 0 0 0 0 157 26 |
| 177 |
Fr 87 0 0 0 Fr 0 0 0 0 Fr 0 0 0 0 0 0 158 26 |
| 178 |
Ra 88 0 0 0 Ra 0 0 0 0 Ra 0 0 0 0 0 0 159 26 |
| 179 |
Ac 89 0 0 0 Ac 0 0 0 0 Ac 0 0 0 0 0 0 160 26 |
| 180 |
Th 90 0 0 0 Th 0 0 0 0 Th 0 0 0 0 0 0 161 26 |
| 181 |
Pa 91 0 0 0 Pa 0 0 0 0 Pa 0 0 0 0 0 0 162 26 |
| 182 |
U 92 0 0 0 U 0 0 0 0 U 0 0 0 0 0 0 163 26 |
| 183 |
Np 93 0 0 0 Np 0 0 0 0 Np 0 0 0 0 0 0 164 26 |
| 184 |
Pu 94 0 0 0 Pu 0 0 0 0 Pu 0 0 0 0 0 0 165 26 |
| 185 |
Am 95 0 0 0 Am 0 0 0 0 Am 0 0 0 0 0 0 166 26 |
| 186 |
Cm 96 0 0 0 Cm 0 0 0 0 Cm 0 0 0 0 0 0 167 26 |
| 187 |
Bk 97 0 0 0 Bk 0 0 0 0 Bk 0 0 0 0 0 0 168 26 |
| 188 |
Cf 98 0 0 0 Cf 0 0 0 0 Cf 0 0 0 0 0 0 169 26 |
| 189 |
Es 99 0 0 0 Es 0 0 0 0 Es 0 0 0 0 0 0 170 26 |
| 190 |
Fm 100 0 0 0 Fm 0 0 0 0 Fm 0 0 0 0 0 0 171 26 |
| 191 |
Md 101 0 0 0 Md 0 0 0 0 Md 0 0 0 0 0 0 172 26 |
| 192 |
No 102 0 0 0 No 0 0 0 0 No 0 0 0 0 0 0 173 26 |
| 193 |
Lr 103 0 0 0 Lr 0 0 0 0 Lr 0 0 0 0 0 0 174 26 |
| 194 |
Rf 104 0 0 0 Rf 0 0 0 0 Rf 0 0 0 0 0 0 175 26 |
| 195 |
Db 105 0 0 0 Db 0 0 0 0 Db 0 0 0 0 0 0 176 26 |
| 196 |
Sg 106 0 0 0 Sg 0 0 0 0 Sg 0 0 0 0 0 0 177 26 |
| 197 |
Bh 107 0 0 0 Bh 0 0 0 0 Bh 0 0 0 0 0 0 178 26 |
| 198 |
Hs 108 0 0 0 Hs 0 0 0 0 Hs 0 0 0 0 0 0 179 26 |
| 199 |
Mt 109 0 0 0 Mt 0 0 0 0 Mt 0 0 0 0 0 0 180 26 |
| 200 |
Ar 18 0 0 0 Ar 0 0 0 0 Ar 0 0 0 0 0 0 181 26 |
| 201 |
B2 5 0 54 26 B B 0 B 53 B 26 B2 B_2 20 20 B.0 182 26 |
| 202 |
B3 5 0 55 27 B B 0 B 53 B 26 B3 B_3 20 20 B.0 183 26 |
| 203 |
N 7 0 62 30 N N 3 N 2 N. 33 N N 2 1 N.0 184 26 |
| 204 |
HS 1 0 42 21 H H 0 H 11 H 13 H H_HB 15 25 H.1 185 26 |
| 205 |
HB 1 0 42 21 H H 0 H 11 H 13 H H_b 15 25 H.1 186 26 |
| 206 |
Oar 8 2 15 7 O O2 0 O 81 O.2 9 O2 O_R 11 11 O.3 187 26 |
| 207 |
O1 8 0 62 30 O O 3 O 2 O. 33 O O_1 2 1 O.0 188 26 |
