This file is indexed.

/usr/share/RDKit/Data/struchk/checkfgs.trn is in rdkit-data 201309-1.

This file is owned by root:root, with mode 0o644.

The actual contents of the file can be viewed below.

  1
  2
  3
  4
  5
  6
  7
  8
  9
 10
 11
 12
 13
 14
 15
 16
 17
 18
 19
 20
 21
 22
 23
 24
 25
 26
 27
 28
 29
 30
 31
 32
 33
 34
 35
 36
 37
 38
 39
 40
 41
 42
 43
 44
 45
 46
 47
 48
 49
 50
 51
 52
 53
 54
 55
 56
 57
 58
 59
 60
 61
 62
 63
 64
 65
 66
 67
 68
 69
 70
 71
 72
 73
 74
 75
 76
 77
 78
 79
 80
 81
 82
 83
 84
 85
 86
 87
 88
 89
 90
 91
 92
 93
 94
 95
 96
 97
 98
 99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
145     ! T92 , 29.6.99:  transform O-1(-I) --> O(-I) included.
/*A000*/ "Li,Na,K,Rb,Cs,Fr"      -->  "Li,Na,K,Rb,Cs,Fr+1"      SAF metal
/*A010*/ "Be,Mg,Ca,Sr,Ba,Ra"     -->  "Be,Mg,Ca,Sr,Ba,Ra+2"     SAF metal
/*A020*/ "Al,Ga,In,Tl"           -->  "Al,Ga,In,Tl+3"           SAF metal
/*A030*/ "Sb,Bi"                 -->  "Sb,Bi+3"                 SAF metal
/*A040*/ "Sn,Pb"                 -->  "Sn,Pb+2"                 SAF metal
/*A080*/ "Sc,Y,La,Ce,Pr,Nd,Pm,Sm" --> "Sc,Y,La,Ce,Pr,Nd,Pm,Sm+3" SAF metal
/*A090*/ "Eu,Gd,Tb,Dy,Ho,Er,Tm,Yb,Lu" --> "Eu,Gd,Tb,Dy,Ho,Er,Tm,Yb,Lu+3" SAF metal
/*A100*/ "N,O,S,F,Cl,Br,I-1"     -->  "N,O,S,F,Cl,Br,I"         SAF anion
/*A110*/ "N+1"                   -->  "N"                       SAF ammonium
/*A201*/ "Li,Na,K(-N,O,S,Se,F,Cl,Br,I)" --> "Li,Na,K+1(?N,O,S,Se,F,Cl,Br,I)" SAF
/*A211*/ "Cs,Rb(-N,O,S,Se,F,Cl,Br,I)"   --> "Cs,Rb+1(?N,O,S,Se,F,Cl,Br,I)"   SAF
/*A302*/ "Be,Mg,Ca(-F,Cl,Br,I)(-F,Cl,Br,I)" --> "Be,Mg,Ca+2(?F,Cl,Br,I)(?F,Cl,Br,I)"
/*A312*/ "Sr,Ba(-F,Cl,Br,I)(-F,Cl,Br,I)" --> "Sr,Ba+2(?F,Cl,Br,I)(?F,Cl,Br,I)"
/*A322*/ "Pb(-F,Cl,Br,I)(-F,Cl,Br,I)" --> "Pb+2(?F,Cl,Br,I)(?F,Cl,Br,I)"    SAF
/*A403*/ "Al,Ga(-F,Cl,Br,I)(-F,Cl,Br,I)(-F,Cl,Br,I)"  -->  "Al,Ga+3(?F,Cl,Br,I)(?F,Cl,Br,I)(?F,Cl,Br,I)"
/*A413*/ "In,Tl(-F,Cl,Br,I)(-F,Cl,Br,I)(-F,Cl,Br,I)"  -->  "In,Tl+3(?F,Cl,Br,I)(?F,Cl,Br,I)(?F,Cl,Br,I)"
/*A701*/ "Cu,Ag,Au,Hg(-N,O,S,Cl,Br,I)"  -->  "Cu,Ag,Au,Hg+1(?N,O,S,Cl,Br,I)" SAF
/*A702*/ "Zn(-N+1)(-N+1)"        -->  "Zn+2(?N)(?N)"            SAF
/*A703*/ "Au(-F,Cl,Br,I)(-F,Cl,Br,I)(-F,Cl,Br,I)"  -->  "Au+3(?F,Cl,Br,I)(?F,Cl,Br,I)(?F,Cl,Br,I)"  
/*A803*/ "Sc,Y,La,Ce,Pr,Nd,Pm,Sm(-O)(-O)(-O)" --> "Sc,Y,La,Ce,Pr,Nd,Pm,Sm+3(?O)(?O)(?O)"
/*A813*/ "Eu,Gd,Tb,Dy,Ho,Er,Tm,Yb,Lu(-O)(-O)(-O)" --> "Eu,Gd,Tb,Dy,Ho,Er,Tm,Yb,Lu+3(?O)(?O)(?O)"
/*AA04*/ "N(=C)(-C)(-C)(-F,Cl,Br,I)"      -->  "N+1(=C)(-C)(-C)(?F,Cl,Br,I)"
/*AA05*/ "N(-C)(-C)(-C)(-C)(-F,Cl,Br,I)"  -->  "N+1(-C)(-C)(-C)(-C)(?F,Cl,Br,I)"
/*AX02*/ "O+1(=C)(-B-1)"         -->  "O(=C)(?B)"               bor addukt
/*B101*/ "N+1(-C,N,O)"           -->  "N(-C,N,O)"               onium
/*B112*/ "N(-C+1)(-C,N)"         -->  "N(=C)(-C,N)"             onium
/*B121*/ "N(-C+1)"               -->  "N(=C)"                   onium
/*B131*/ "N+1(=C,N)"             -->  "N(=C,N)"                 onium
/*B302*/ "N+1(-C)(-C,N)"         -->  "N(-C)(-C,N)"             onium
/*B312*/ "N+1(=C)(-C,N)"         -->  "N(=C)(-C,N)"             onium
/*b322*/ "N+1(=C)(-B-1)"         -->  "N(=C)(-B-1)"             MAAG N4B
/*B503*/ "N+1(-C)(-C,N)(-C,N)"   -->  "N(-C)(-C,N)(-C,N)"       onium
/*C002*/ "I+1(-C,O-1)(-C)"       -->  "I(=C,O)(-C)"             ylid pos.
/*C012*/ "N+1(-O-1)(-N)"         -->  "N(=O)(-N)"               ylid pos.
/*C103*/ "S+1(-C,O-1)(-C)(-C)"   -->  "S(=C,O)(-C)(-C)"         ylid pos.
/*C204*/ "P+1(-C-1)(-C)(-C)(-C)" -->  "P(=C)(-C)(-C)(-C)"       ylid pos.
/*C214*/ "P+1(-O-1)(-N)(-N)(-N)" -->  "P(=O)(-N)(-N)(-N)"       ylid pos.
/*C224*/ "S+1(=O)(-C-1)(-C)(-C)" -->  "S(=O)(=C)(-C)(-C)"       ylid pos.
/*C301*/ "O-1(-P,S,I+1)"         -->  "O(=P,S,I)"               ylid neg.
/*C402*/ "C-1(-P,S+1)(-C)"       -->  "C(=P,S)(-C)"             ylid neg.
/*C503*/ "C-1(-S+1)(-C)(-C)"     -->  "C(=S)(-C)(-C)"           ylid neg.
/*C513*/ "S-1(-C+1)(-C)(-C)"     -->  "S(=C)(-C)(-C)"           ylid neg.
/*C601*/ "O(-I+1)"               -->  "O(=I)"                   ylid spez.
/*C702*/ "S(-C+1)(-C)"           -->  "S+1(=C)(-C)"             ylid spez.
/*C803*/ "S(=O)(=O)(-C,N,O,F,Cl,Br,I)"  -->  "S(=O)(-O)(-C,N,O,F,Cl,Br,I)" R-SO-OH,O-SO-OH
/*C804*/ "P,As,Sb(~O)(~O)(~O)(~O)"  -->  "P,As,Sb(=O)(-O)(-O)(-O)"  phosphate
/*C901*/ "N+1(=N-1)"             -->  "N-1(=N+1)"               diazo
/*D004*/ "B(-O)(-O)(-O)(-O)"            -->  "B-1(-O)(-O)(-O)(-O)"  complex ion
/*D104*/ "B+3(-O-1)(-O-1)(-O-1)(-O-1)"  -->  "B-1(-O)(-O)(-O)(-O)"  complex ion
/*D306*/ "Si.(-F-1)(-F-1)(-F-1)(-F-1)(-F-1)(-F-1)"   -->  "Si(-F)(-F)(-F)(-F)(-F)(-F)"
/*D402*/ "Au(=P)(-O,S,F,Cl,Br,I)"  -->  "Au(-P+1)(-O,S,F,Cl,Br,I)"  coord.comp.
/*D414*/ "Fe,Co,Ni(=P)(=P)(-F,Cl,Br,I)(-F,Cl,Br,I)"    -->  "Fe,Co,Ni(-P+1)(-P+1)(-F,Cl,Br,I)(-F,Cl,Br,I)"     coord.comp.
/*D424*/ "Hg+2(-N)(-N)(-S-1)(-S-1)" -> "Hg(-N)(-N)(-S)(-S)"     coord.comp.
/*D504*/ "P(=Cu,Ag,Au,Zn,Cd,Hg)(-C)(-C)(-C)"           -->  "P+1(-Cu,Ag,Au,Zn,Cd,Hg)(-C)(-C)(-C)"              coord.comp.
/*D514*/ "P(=Fe,Co,Ni,Ru,Rh,Pd,Os,Ir,Pt)(-C)(-C)(-C)"  -->  "P+1(-Fe,Co,Ni,Ru,Rh,Pd,Os,Ir,Pt)(-C)(-C)(-C)"     coord.comp.
/*D522*/ "O(=C)(-Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn)"   -->  "O+1(=C)(-Sc,Ti,V,Cr,Mn,Fe,Co,Ni,Cu,Zn)"                coord.comp.
/*D523*/ "N(=C,N)(-Al,Ge,V,Cr,Mn,Fe,Co,Ni,Cu,Zn)(-C,N,O)"  -->  "N+1(=C,N)(-Al,Ge,V,Cr,Mn,Fe,Co,Ni,Cu,Zn)(-C,N,O)" coord.comp.
/*D533*/ "O(-C)(-C)(-Cr,Mn,Fe,Co,Ni,Cu,Zn)"  -->  "O+1(-C)(-C)(-Cr,Mn,Fe,Co,Ni,Cu,Zn)"                         coord.comp.
/*E003*/ "N(=C)(=C)(-C)"         -->  "N+1(=C)(-C-1)(-C)"       quart. N
/*E013*/ "N(=C)(=N,O)(-C,N,O)"   -->  "N+1(=C)(-N,O-1)(-C,N,O)" quart. N
/*E023*/ "N(=N)(=N,O)(-C)"       -->  "N+1(=N)(-N,O-1)(-C)"     quart. N
/*E033*/ "N(=O)(=O)(-C,N,O)"     -->  "N+1(=O)(-O-1)(-C,N,O)"   quart. N
/*E104*/ "N(=C,O,S)(-C)(-C,N)(-C,N,O)" --> "N+1(-C,O,S-1)(-C)(-C,N)(-C,N,O)"  quart. N
/*E203*/ "N(=C,O)(=O)(-O-1)"     -->  "N+1(=C,O)(-O-1)(-O)"     quart. N spez.
/*E302*/ "N(#C)(=O,S)"           -->  "N+1(#C)(-O,S-1)"         quart. N
/*E402*/ "N(#N)(=C)"             -->  "N+1(=N-1)(=C)"           quart. N
/*E502*/ "N+1(#N)(-C,N-1)"       -->  "N+1(=N-1)(=C,N)"         quart. N
/*E601*/ "N(#N)"                 -->  "N-1(=N+1)"               quart. N allg.
/*F001*/ "C-1(#N)"               -->  "C(#N)"                   prot.
/*F002*/ "C(#N)(-C,O,S-1)"       -->  "C(#N)(-C,O,S)"           prot.
/*F011*/ "C(-N,P,O,S-1)"         -->  "C(-N,P,O,S)"             prot.
/*F012*/ "C(-C,N,O)(-N,P,O,S-1)" -->  "C(-C,N,O)(-N,P,O,S)"     prot.
/*F022*/ "C(=C)(-N,O-1)"         -->  "C(-C)(=N,O)"             prot. enol
/*F032*/ "C(=C)(=N-1)"           -->  "C(-C)(#N)"               prot. spez.
/*F042*/ "C(=O,S)(-O,S-1)"       -->  "C(=O,S)(-O,S)"           prot.
/*F052*/ "N+1(=N-1)(=N-1)"       -->  "N+1(=N-1)(=N)"           MAAG N3
/*F113*/ "C(-C)(-N,O,S-1)(-C,N,O)"  --> "C(-C)(-N,O,S)(-C,N,O)" prot.
/*F123*/ "C(-C)(-O-1)(-N+1)"     -->  "C(-C)(-O)(-N+1)"         prot.
/*F203*/ "C(=C)(-N-1)(-C,N)"     -->  "C(=C)(-N)(-C,N)"         prot.
/*F213*/ "C(=C)(-O,S-1)(-C)"     -->  "C(=C)(-O,S)(-C)"         prot. enol C
/*F223*/ "C(=C)(-O-1)(-N,O,S)"   -->  "C(-C)(=O)(-N,O,S)"       prot. enol Het.
/*F233*/ "C(=C)(-S-1)(-N,S)"     -->  "C(-C)(=S)(-N,S)"         prot. enol
/*F243*/ "C(=C)(-O-1)(-N+1)"     -->  "C(-C)(=O)(-N+1)"         prot. enol
/*F303*/ "C(=N)(-C,N,O,S-1)(-C,N,O,S)" --> "C(=N)(-C,N,O,S)(-C,N,O,S)"  prot.
/*F313*/ "C(=N)(-N-1)(-C,N)"     -->  "C(=N)(-N)(-C,N)"         prot.
/*F323*/ "C(=N)(-N,O,S-1)(-N,P+1)" --> "C(=N)(-N,O,S)(-N,P+1)"  prot.
/*F333*/ "C(=N+1)(-O,S-1)(-C,N)" -->  "C(=N+1)(-O,S)(-C,N)"     prot.
/*F343*/ "C(=N+1)(-N-1)(-S)"     -->  "C(=N+1)(-N)(-S)"         prot.
/*F403*/ "C(=O)(-C,N,P,O,S-1)(-C,N,P,O,S)" --> "C(=O)(-C,N,P,O,S)(-C,N,P,O,S)" prot.
/*F413*/ "C(=S)(-C,N,O,S-1)(-N,P,O,S)" --> "C(=S)(-C,N,O,S)(-N,P,O,S)"  prot.
/*F423*/ "C(=O)(-O,S-1)(-N+1)"   -->  "C(=O)(-O,S)(-N+1)"	prot.
/*F503*/ "N(-N,O-1)(-C)(-C)"     -->  "N(-N,O)(-C)(-C)"         prot.
/*F513*/ "N+1(-O-1)(-C)(-C)"     -->  "N(-O)(-C)(-C)"           prot.
/*F523*/ "N+1(=C,O)(-O-1)(-O-1)" -->  "N+1(=C,O)(-O-1)(-O)"     prot.
/*F603*/ "P(=O)(-O-1)(-C,O)"     -->  "P(=O)(-O)(-C,O)"         prot.
/*F703*/ "S,Se(=O)(-O-1)(-C,O)"  -->  "S,Se(=O)(-O)(-C,O)"      prot.
/*F804*/ "C(-C)(-O-1)(-N)(-O)"   -->  "C(-C)(-O)(-N)(-O)"       prot.
/*F904*/ "P,As(=O)(-O,S-1)(-C,N,O,S)(-C,N,O,S)" --> "P,As(=O)(-O,S)(-C,N,O,S)(-C,N,O,S)"
/*F914*/ "P(=S)(-O,S-1)(-C,N,O,S)(-C,N,O,S)" --> "P(=S)(-O,S)(-C,N,O,S)(-C,N,O,S)"
/*FA04*/ "S(=N)(=O)(-N,O-1)(-C,N,O,S)"  -->  "S(=N)(=O)(-N,O)(-C,N,O,S)"  prot.
/*FA14*/ "S(=O)(=O)(-N,O-1)(-C,N,O,S)"  -->  "S(=O)(=O)(-N,O)(-C,N,O,S)"  prot.
/*FA24*/ "S(=O)(=O)(-N,O-1)(-N+1)"    -->  "S(=O)(=O)(-N,O)(-N+1)"      prot.
/*G003*/ "C(=N,O)(-N,P,O,S-1)(-N,P,O,S-1)" --> "C(=N,O)(-N,P,O,S)(-N,P,O,S)" prot.2x
/*G104*/ "P,As(=O)(-C,N,O)(-O-1)(-O-1)"    --> "P,As(=O)(-C,N,O)(-O)(-O)" prot.2x
/*G204*/ "S(=O)(=O)(-O-1)(-O-1)" -->  "S(=O)(=O)(-O)(-O)"       prot. 2x
/*H003*/ "V(=O)(=O)(-O-1)"       -->  "V(=O)(=O)(-O)"           prot. trans.met.
/*I001*/ "O-1(-B,N,P,As,O,Se,Cl,I)"  -->  "O(-B,N,P,As,O,Se,Cl,I)"  prot. allg.
/*I011*/ "S-1(-S)"               -->  "S(-S)"                   prot. allg.
/*I021*/ "O-1(-V)"               -->  "O(-V)"                   prot. allg.
/*I101*/ "N-1(=C,N)"             -->  "N(=C,N)"                 prot. allg.
/*I202*/ "C-1(-C)(-C,N)"         -->  "C(-C)(-C,N)"             prot. allg.
/*I212*/ "N-1(-C,N)(-C,N,S)"     -->  "N(-C,N)(-C,N,S)"         prot. allg.
/*I303*/ "C-1(-C)(-C)(-C,N)"     -->  "C(-C)(-C)(-C,N)"         prot. allg.
/*K002*/ "S(-C+1)(-S)"           -->  "S(-C)(=S+1)"             MAAG special
/*K006*/ "Si-2(-F)(-F)(-F)(-F)(-F)(-F)"  -->  "Si(-F)(-F)(-F)(-F)(-F)(-F)" MAAG special
/*L000*/ "P,Sb-3"                        --> "P,Sb"
/*L000*/ "S-2"                           --> "S"
/*L100*/ "Ca+1(-O)"                      --> "Ca+2(?O)"
/*L100*/ "O-1(-O-1)"                     --> "O(=O)"
/*L200*/ "C(#N)(-Na)"                    --> "C(#N)(?Na+1)"
/*L200*/ "Ca(-O)(-S,Cl)"                 --> "Ca+2(?O)(?S,Cl)"
/*L200*/ "O(=C)(-Cr)"                    --> "O+1(=C)(-Cr)"
/*L300*/ "N(=O)(=O)(-N+1)"               --> "N+1(=O)(-O-1)(-N+1)"
/*L300*/ "N(=C)(-C)(-Co,Ni,Cu)"          --> "N+1(=C)(-C)(-Co,Ni,Cu)"
/*L400*/ "Al(-O)(-O)(-O)(-O)"            --> "Al-1(-O)(-O)(-O)(-O)"
/*L200*/ "Ca,Ba,Mg(-O)(-O)"              --> "Ca,Ba,Mg+2(?O)(?O)"
/*L100*/ "C+2(=O)"                       --> "C-1(#O+1)"
/*L400*/ "N+1(-H)(-H)(-H)(-O)"           --> "N(-H)(-H)(-H)(?O)"
/*L400*/ "N(-O,Cl,Br)(-H)(-H)(-H)"       --> "N(?O,Cl,Br)(-H)(-H)(-H)"
/*L500*/ "N+1(-Br-1)(-C)(-C)(-C)(-C)"    --> "N+1(?Br)(-C)(-C)(-C)(-C)"
/*L100*/ "Ca(-O)"                        --> "Ca+2(?O)"
/*L200*/ "N(=N+3)(-C)"                   --> "N+1(#N)(-C)"
/*L200*/ "N+1(-C)(-H)"                   --> "N(-C)(-H)"
/*L200*/ "N+1(=N-1)(=O)"                 --> "N+1(#N)(-O-1)"
/*L200*/ "N+1(=O-1)(=O)"                 --> "N.(=O)(=O)"
/*L200*/ "O(=C)(-C)"                     --> "O+1(=C)(-C)"
/*L200*/ "O-1(-N+1)(-Na)"                --> "O-1(-N+1)(?Na+1)"
/*L300*/ "Bi(-O)(-O)(-O)"                --> "Bi+3(?O)(?O)(?O)"
/*L300*/ "Zn(-Cl)(-Cl)(-Cl)"             --> "Zn-1(-Cl)(-Cl)(-Cl)"
/*L300*/ "N+1(=O)(=O)(-O)"               --> "N+1(=O)(-O-1)(-O)"
/*L400*/ "S(=O)(=O)(=O)(-C,O)"           --> "S(=O)(=O)(-O)(-C,O)"
/*L400*/ "Cr+1(-O)(-O)(-O)(-O)"          --> "Cr-1(-O)(-O)(-O)(-O)"
/*L400*/ "Cr+2(-O)(-O)(-O)(-O)"          --> "Cr-1(-O)(-O)(-O)(-O)"
/*L400*/ "Cr-3(-O)(-O)(-O)(-O)"          --> "Cr-1(-O)(-O)(-O)(-O)"
/*L100*/ "H(-H)"                         --> "Hyd(-Hyd)"
/*====================================================================*/
/*B202*/ "I+1(-C)(-C)"           -->  "I(-C)(-C)"               onium
/*F253*/ "C(=C)(-N+1)(-S-1)"     -->  "C(=C)(-N+1)(-S)"         MAAG SH+Noxid