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VENDOR: http://joelib.sf.net
RELEASE_VERSION: $Revision: 1.2 $
RELEASE_DATE: $Date: 2005/01/07 07:18:15 $
#########################################################################
# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
# U.S.A., 1999,2000,2001
# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
# Tuebingen, Germany, 2001,2002,2003,2004,2005
# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
# 2003,2004,2005
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation version 2 of the License.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
########################################################################
183 18
INT ATN HYB MMD MM2 XYZ ALC HAD MCML C3D SYB MOL MAP DRE XED DOK M3D IDX
Xx 0 0 62 0 X Du 0 X 0 Du 26 X X 21 25 un.0 0
Mn 25 0 62 0 Mn Du 0 M 258 Mn 26 Mn Mn 20 25 Mn.0 1
Fe 26 0 62 0 Fe Du 0 M 266 Fe 26 Fe Fe 20 25 Fe.6 2
Du 0 0 61 0 Du Du 0 Z 0 Du 26 Du Du 20 25 un.0 3
C3 6 3 3 1 C C3 4 C 64 C.3 1 C3 C_3 1 5 C.4 4
C2 6 2 2 2 C C2 3 C 63 C.2 2 C2 C_2 2 1 C.3 5
C2 6 2 2 38 C C2 3 C 63 C.2 2 C2 C_2 2 1 C.3 6
C1 6 1 1 4 C C1 2 C 62 C.1 4 C1 C_1 4 1 C.2 7
Cac 6 2 2 3 C C2 0 C 63 C.2 2 C2 C_2 2 1 C.3 8
Cbl 6 2 2 3 C C2 3 C 63 C.2 2 C2 C_2 2 1 C.3 9
C- 6 2 10 27 C C3 4 C 64 C.3 1 C3 C_3 1 1 C.4 10
N3+ 7 3 32 39 N N3+ 4 N 79 N.4 31 N3 N_3 5 9 N.4 11
N3 7 3 26 8 N N3 3 N 73 N.3 5 N3 N_3 6 10 N.4 12
N2 7 2 25 9 N NPL3 2 N 72 N.2 19 N2 N_2 8 8 N.3 13
Npl 7 2 25 9 N NPL3 3 N 72 N.pl3 19 N2 N_2 9 8 N.3 14
Naz 7 2 25 37 N N2 0 N 72 N.2 6 N2 N_2 7 8 N.3 15
N1 7 1 24 10 N N1 0 N 71 N.1 7 N1 N_1 23 8 N.2 16
Nox 7 2 26 8 N N2 0 N 72 N.4 6 N2 N_2 6 8 N.3 17
Ntr 7 2 25 9 N N2 0 N 72 N.pl3 6 N2 N_2 8 8 N.3 18
Ng+ 7 2 35 8 N NPL3 3 N 79 N.pl3 31 N2 N_2 5 9 N.3 19
O3 8 3 16 6 O O3 2 O 82 O.3 8 O3 O_3 10 12 O.4 20
Oes 8 3 16 6 O O3 2 O 82 O.3 8 O3 O_2 11 12 O.4 21
O2 8 2 15 7 O O2 0 O 81 O.2 9 O2 O_2 11 11 O.3 22
O- 8 2 20 7 O O2 0 O 86 O.co2 9 O2 O_3 26 12 O.R 23
S3 16 3 49 15 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.4 24
S 16 3 52 16 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.2 25
S3+ 16 3 49 16 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.4 26
S2 16 2 49 17 S S2 0 S 161 S.2 18 S2 S_3 13 14 S.3 27
Sac 16 2 49 17 S SO 0 S 161 S.3 29 S3 S_3 12 14 S.4 28
So2 16 3 49 18 S SO2 0 S 161 S.o2 30 S3 S_3 12 14 S.4 29
Sox 16 2 49 18 S SO2 0 S 161 S.o 30 S3 S_3 12 14 S.4 30
S 16 3 49 15 S S3 0 S 164 S.3 10 S3 S_3 12 14 S.2 31
Bac 5 0 54 27 B B 0 B 53 B 26 B2 B_2 20 20 B.0 32
Box 5 0 54 26 B B 0 B 53 B 26 B2 B_2 20 20 B.0 33
B 5 0 55 27 B B 0 B 53 B 26 B3 B_3 20 20 B.0 34
P3 15 3 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 35
Pac 15 2 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 36
Pox 15 3 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 37
P3+ 15 3 53 25 P P3 0 P 154 P.3 12 P3 P_3 14 13 P.4 38
P 15 3 53 25 P P3 0 P 159 P.3 12 P3 P_3 14 13 P.4 39
HC 1 0 41 5 H H 0 H 11 H 13 H H_ 15 7 H.1 40
H- 1 0 45 5 H H 0 H 11 H 13 H H_ 15 6 H.1 41
H 1 0 48 5 H H 0 H 11 H 13 H H_ 15 6 H.1 42
H 1 0 48 5 D H 0 H 12 H 13 H H_ 15 6 H.1 43
DC 1 0 48 36 D H 0 D 19 H 13 D H_ 15 6 H.1 44
D 1 0 48 36 D H 0 D 19 H 13 D H_ 15 6 H.1 45
F 9 0 56 11 F F 0 F 91 F 16 F F_ 16 15 F.1 46
Cl 17 0 57 12 Cl CL 0 L 171 Cl 15 Cl Cl 17 16 Cl.1 47
Br 35 0 58 13 Br BR 0 R 351 Br 14 Br Br 18 17 Br.1 48
I 53 0 59 14 I I 0 I 531 I 17 I I_ 19 18 I.1 49
Ge 32 0 62 31 Ge GE 0 E 324 Ge 26 Ge Ge3 20 25 Ge.4 50
Sn 50 0 62 32 Sn SN 0 X 504 Sn 26 Sn Xx 20 25 Sn.0 51
Pb 82 0 62 33 Pb PB 0 Z 824 Pb 26 Pb Xx 20 25 Pb.0 52
Se 34 0 62 34 Se SE 0 Z 342 Se 26 Se Se3 20 25 Se.4 53
Te 52 0 62 35 Te TE 0 Z 0 Te 26 Te Te3 20 25 Te.4 54
O 8 0 23 6 O O 0 Z 82 O.3 8 O O_3 10 12 O.4 55
Lp 0 0 63 20 Lp Lp 0 Z 10 LP 20 Lp Xx 30 25 ep.1 56
C- 6 0 10 0 C C2 0 C 61 C.2 2 C-3 Xx 2 5 C.4 57
C. 6 0 12 0 C C2 0 C 0 C.2 2 C.3 Xx 2 5 C.3 58
NC 7 0 29 9 N N2 0 N 72 N.2 6 N2 N_2 8 8 N.3 59
N2+ 7 0 36 9 N N2 0 N 78 N.2 6 N2 N_2 7 8 N.3 60
Z0 0 0 62 0 Du Du 0 Z 0 Du 26 Xx Xx 20 25 un.0 61
HO 1 0 42 21 H H 0 H 11 H 13 H H_HB 15 25 H.1 62
H+ 1 0 44 5 H H 0 H 11 H 13 H H_ 15 6 H.0 63
HN 1 0 43 23 H H 0 H 11 H 13 H H_HB 15 6 H.1 64
C3 6 0 3 22 H H 0 C 64 H 13 C3 C_3 1 5 C.4 65
H 1 0 43 28 H H 0 H 11 H 13 H H_ 15 6 H.1 66
Cx 6 0 62 29 C C 0 C 64 C 1 Xx Xx 20 5 un.0 67
N2 7 0 25 40 N N2 0 N 72 N 6 N2 N_2 8 8 N.3 68
HO 1 0 42 24 O H 0 O 11 O 13 H H_HB 15 6 H.1 69
W 74 0 62 0 W W 0 W 744 W 26 W Xx 20 25 W.0 70
Car 6 2 2 2 C C2 3 C 2 C.ar 3 C2 C_R 3 1 C.R 71
Nar 7 2 25 9 N NPL3 2 N 37 N.ar 11 N2 N_R 8 8 N.R 72
Nam 7 2 25 9 N NPL3 3 N 9 N.am 28 N2 N_2 8 8 N.3 73
Na 11 0 25 9 Na Na 0 Z 9 Na 21 NA Xx 20 19 Na.6 74
K 19 0 0 0 K K 0 Z 190 K 22 K Xx 20 19 K.0 75
Ca 20 0 0 0 Ca Ca 0 Z 200 Ca 23 CA Ca 20 21 Ca.6 76
Li 3 0 62 0 Li LI 0 M 258 Li 26 Li Li 20 25 Li.0 77
Al 13 0 0 0 Al Al 0 Z 133 Al 25 AL Al3 20 20 Al.6 78
Si 14 0 60 0 Si Si 4 Z 19 Si 27 SI Si3 20 24 Si.4 79
OCO2 8 0 18 47 O O 1 O 47 O.co2 32 O2 O_2 11 1 O.3 80
C+ 6 2 11 30 C C2 3 C 2 C.cat 33 C2 C_2 2 1 C.3 81
O2 8 0 15 41 O O2 0 O 81 O.2 9 O2 O_2 11 11 O.R 82
Pd 46 0 62 464 Pd Du 0 Z 464 Pd 26 Du Du 20 25 Pd.0 83
Pt 78 0 62 464 Pt Du 0 Z 464 Pt 26 Pt Du 20 25 Pt.0 84
Ni 28 0 62 0 Ni Du 0 M 284 Ni 26 Ni Ni 20 25 Ni.0 85
Cu 29 0 62 0 Cu Du 0 M 000 Cu 26 Cu Cu 20 25 Cu.0 86
N4 7 0 32 39 N N3+ 4 N 79 N.4 31 N3 N_3 5 9 N.4 87
Npl 7 2 25 9 N NPL3 3 N 72 N.pl3N 19 N2 N_2 9 8 N.3 88
O- 8 2 20 7 O O2 0 O 86 O.co2O 9 O2 O_3 26 12 O.R 89
C+ 6 2 11 30 C C2 3 C 2 C.catC 33 C2 C_2 2 1 C.3 90
O 8 2 20 7 O O3 0 O 86 O. 9 O3 O_3 26 12 O.3 91
C 6 3 3 1 C C3 4 C 64 C. 1 C3 C_3 1 5 C.4 92
V 23 0 62 0 V Du 0 Z 234 V 0 V Du 20 25 V.0 93
Zn 30 0 62 0 Zn Zn 0 Z 234 Zn 0 V Zn 20 25 Zn.0 94
Cany 6 0 62 30 C C 3 C 2 C. 33 C C 2 1 C.0 95
Nany 7 0 62 30 N N 3 N 2 N. 33 N N 2 1 N.0 96
Oany 8 0 62 30 O O 3 O 2 O. 33 O O 2 1 O.0 97
Sany 16 0 62 30 S S 3 S 2 S. 33 S S 2 1 S.0 98
Rar 6 0 62 30 C C 3 C 2 R.ar 33 C C 2 1 C.0 99
R 6 0 62 30 C C 3 C 2 R. 33 C C 2 1 C.0 100
Nr 6 0 62 30 C C 3 C 2 Nr. 33 C C 2 1 C.0 101
Oco2 8 2 20 7 O O2 0 O 86 O.co2 9 O2 O_3 26 12 O.R 102
So 16 2 49 18 S SO2 0 S 161 S.o2 30 S3 S_3 12 14 S.4 103
He 2 0 0 0 He 0 0 0 0 He 0 0 0 0 0 0 104
Be 4 0 0 0 Be 0 0 0 0 Be 0 0 0 0 0 0 105
Ne 10 0 0 0 Ne 0 0 0 0 Ne 0 0 0 0 0 0 106
Mg 12 0 0 0 Mg 0 0 0 0 Mg 0 0 0 0 0 0 107
Sc 21 0 0 0 Sc 0 0 0 0 Sc 0 0 0 0 0 0 108
Ti 22 0 0 0 Ti 0 0 0 0 Ti 0 0 0 0 0 0 109
Cr 24 0 0 0 Cr 0 0 0 0 Cr 0 0 0 0 0 0 110
Co 27 0 0 0 Co 0 0 0 0 Co 0 0 0 0 0 0 111
Ga 31 0 0 0 Ga 0 0 0 0 Ga 0 0 0 0 0 0 112
As 33 0 0 0 As 0 0 0 0 As 0 0 0 0 0 0 113
Kr 36 0 0 0 Kr 0 0 0 0 Kr 0 0 0 0 0 0 114
Rb 37 0 0 0 Rb 0 0 0 0 Rb 0 0 0 0 0 0 115
Sr 38 0 0 0 Sr 0 0 0 0 Sr 0 0 0 0 0 0 116
Y 39 0 0 0 Y 0 0 0 0 Y 0 0 0 0 0 0 117
Zr 40 0 0 0 Zr 0 0 0 0 Zr 0 0 0 0 0 0 118
Nb 41 0 0 0 Nb 0 0 0 0 Nb 0 0 0 0 0 0 119
Mo 42 0 0 0 Mo 0 0 0 0 Mo 0 0 0 0 0 0 120
Tc 43 0 0 0 Tc 0 0 0 0 Tc 0 0 0 0 0 0 121
Ru 44 0 0 0 Ru 0 0 0 0 Ru 0 0 0 0 0 0 122
Rh 45 0 0 0 Rh 0 0 0 0 Rh 0 0 0 0 0 0 123
Ag 47 0 0 0 Ag 0 0 0 0 Ag 0 0 0 0 0 0 124
Cd 48 0 0 0 Cd 0 0 0 0 Cd 0 0 0 0 0 0 125
In 49 0 0 0 In 0 0 0 0 In 0 0 0 0 0 0 126
Sb 51 0 0 0 Sb 0 0 0 0 Sb 0 0 0 0 0 0 127
Xe 54 0 0 0 Xe 0 0 0 0 Xe 0 0 0 0 0 0 128
Cs 55 0 0 0 Cs 0 0 0 0 Cs 0 0 0 0 0 0 129
Ba 56 0 0 0 Ba 0 0 0 0 Ba 0 0 0 0 0 0 130
La 57 0 0 0 La 0 0 0 0 La 0 0 0 0 0 0 131
Ce 58 0 0 0 Ce 0 0 0 0 Ce 0 0 0 0 0 0 132
Pr 59 0 0 0 Pr 0 0 0 0 Pr 0 0 0 0 0 0 133
Nd 60 0 0 0 Nd 0 0 0 0 Nd 0 0 0 0 0 0 134
Pm 61 0 0 0 Pm 0 0 0 0 Pm 0 0 0 0 0 0 135
Sm 62 0 0 0 Sm 0 0 0 0 Sm 0 0 0 0 0 0 136
Eu 63 0 0 0 Eu 0 0 0 0 Eu 0 0 0 0 0 0 137
Gd 64 0 0 0 Gd 0 0 0 0 Gd 0 0 0 0 0 0 138
Tb 65 0 0 0 Tb 0 0 0 0 Tb 0 0 0 0 0 0 139
Dy 66 0 0 0 Dy 0 0 0 0 Dy 0 0 0 0 0 0 140
Ho 67 0 0 0 Ho 0 0 0 0 Ho 0 0 0 0 0 0 141
Er 68 0 0 0 Er 0 0 0 0 Er 0 0 0 0 0 0 142
Tm 69 0 0 0 Tm 0 0 0 0 Tm 0 0 0 0 0 0 143
Yb 70 0 0 0 Yb 0 0 0 0 Yb 0 0 0 0 0 0 144
Lu 71 0 0 0 Lu 0 0 0 0 Lu 0 0 0 0 0 0 145
Hf 72 0 0 0 Hf 0 0 0 0 Hf 0 0 0 0 0 0 146
Ta 73 0 0 0 Ta 0 0 0 0 Ta 0 0 0 0 0 0 147
Re 75 0 0 0 Re 0 0 0 0 Re 0 0 0 0 0 0 148
Os 76 0 0 0 Os 0 0 0 0 Os 0 0 0 0 0 0 149
Ir 77 0 0 0 Ir 0 0 0 0 Ir 0 0 0 0 0 0 150
Au 79 0 0 0 Au 0 0 0 0 Au 0 0 0 0 0 0 151
Hg 80 0 0 0 Hg 0 0 0 0 Hg 0 0 0 0 0 0 152
Tl 81 0 0 0 Tl 0 0 0 0 Tl 0 0 0 0 0 0 153
Bi 83 0 0 0 Bi 0 0 0 0 Bi 0 0 0 0 0 0 154
Po 84 0 0 0 Po 0 0 0 0 Po 0 0 0 0 0 0 155
At 85 0 0 0 At 0 0 0 0 At 0 0 0 0 0 0 156
Rn 86 0 0 0 Rn 0 0 0 0 Rn 0 0 0 0 0 0 157
Fr 87 0 0 0 Fr 0 0 0 0 Fr 0 0 0 0 0 0 158
Ra 88 0 0 0 Ra 0 0 0 0 Ra 0 0 0 0 0 0 159
Ac 89 0 0 0 Ac 0 0 0 0 Ac 0 0 0 0 0 0 160
Th 90 0 0 0 Th 0 0 0 0 Th 0 0 0 0 0 0 161
Pa 91 0 0 0 Pa 0 0 0 0 Pa 0 0 0 0 0 0 162
U 92 0 0 0 U 0 0 0 0 U 0 0 0 0 0 0 163
Np 93 0 0 0 Np 0 0 0 0 Np 0 0 0 0 0 0 164
Pu 94 0 0 0 Pu 0 0 0 0 Pu 0 0 0 0 0 0 165
Am 95 0 0 0 Am 0 0 0 0 Am 0 0 0 0 0 0 166
Cm 96 0 0 0 Cm 0 0 0 0 Cm 0 0 0 0 0 0 167
Bk 97 0 0 0 Bk 0 0 0 0 Bk 0 0 0 0 0 0 168
Cf 98 0 0 0 Cf 0 0 0 0 Cf 0 0 0 0 0 0 169
Es 99 0 0 0 Es 0 0 0 0 Es 0 0 0 0 0 0 170
Fm 100 0 0 0 Fm 0 0 0 0 Fm 0 0 0 0 0 0 171
Md 101 0 0 0 Md 0 0 0 0 Md 0 0 0 0 0 0 172
No 102 0 0 0 No 0 0 0 0 No 0 0 0 0 0 0 173
Lr 103 0 0 0 Lr 0 0 0 0 Lr 0 0 0 0 0 0 174
Rf 104 0 0 0 Rf 0 0 0 0 Rf 0 0 0 0 0 0 175
Db 105 0 0 0 Db 0 0 0 0 Db 0 0 0 0 0 0 176
Sg 106 0 0 0 Sg 0 0 0 0 Sg 0 0 0 0 0 0 177
Bh 107 0 0 0 Bh 0 0 0 0 Bh 0 0 0 0 0 0 178
Hs 108 0 0 0 Hs 0 0 0 0 Hs 0 0 0 0 0 0 179
Mt 109 0 0 0 Mt 0 0 0 0 Mt 0 0 0 0 0 0 180
Ar 18 0 0 0 Ar 0 0 0 0 Ar 0 0 0 0 0 0 181
B2 5 0 54 26 B B 0 B 53 B 26 B2 B_2 20 20 B.0 182
B3 5 0 55 27 B B 0 B 53 B 26 B3 B_3 20 20 B.0 183
N 7 0 62 30 N N 3 N 2 N. 33 N N 2 1 N.0 184
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