#EMC/FIELD/OPLS/2026 # # OPLS topology using oplsaa.par, oplsaa.sb, and opls-aa.define # converted by emc_opls.pl, v2.0, December 19, 2024 by Pieter J. in 't Veld # created on Thu Mar 19 08:34:01 CET 2026 # # Precedence ITEM PRECEDENCE (? (ar) (br1) (br-) (c4pm) (c4sa) (c4o) (c4ns) (c4nn) (c3oim) (c3oh) (c3oan) (c3aso) (c3as) (c4s) (c4p) (c4oe) (c4o2) (c4n) (c4i) (c4f) (c4cl) (c4br) (c4) (c3ou) (c3oe) (c3oam) (c3oa) (c3o) (c3an) (c3ab) (c3a5o) (c3a5f) (c3a53) (c3a51) (c3a+) (c3a) (c3=) (c2na) (c2n) (cl1) (cl-) (cs+) (eu+3) (f1) (f-) (h1oh) (h1cs) (h1w) (h1r) (h1n3) (h1n) (h1cp) (h1co) (h1cn) (h1=) (h1si) (h1s) (h1o) (h1n4) (h1a) (h1) (he) (i1) (i-) (k+) (kr) (la+3) (li+) (mg+2) (n3ur2) (n3im1) (n3am2) (n3am1) (n3am0) (n4) (n3sa2) (n3sa1) (n3h2) (n3h) (n3ch2) (n3ch) (n3a) (n3) (n1) (n4h4) (n4h3) (n4h2) (n4h) (na+) (nd+3) (ne) (o2ht) (o2ha) (o1s=) (o2w) (o2s) (o2p) (o2hh) (o2h) (o2e) (o1s) (o1p=) (o1p) (o1a) (o1=) (o1h-) (p43) (p42) (p41) (s4c) (s4am) (s4) (s3) (s2h2) (s2h) (s2) (si4) (sr+2) (th+4) (xe) (yb+3) ) ITEM END # PRECEDENCE # Rules ITEM RULES # id type element residue atom charge rule 0 ? ? UNK UNK 0 * 1 ar Ar - - 0 [Ar] 2 br- Br - - 0 [Br-] 3 br1 Br ETBR BR 0 [Br](C) 4 c2n C ACNI C2 0 C(C)(#N) 5 c2na C BZNI C 0 C(^6c)(#N) 6 c3= C PROE C2 0 C(=C)(C)(H) 7 c3= C EECL C1 0 C(=C)(H)(H) 8 c3= C EECL C2 0 C(=C)([Cl])(H) 9 c3a C FLUO C6 0 ^5c(^5:c)(^5:c)(^5C) 10 c3a C FLUO C13 0 ^5c(^5:c)(^5:c)(^6:c) 11 c3a C FLUO C1 0 ^5c(^6:c)(^5:c)(H) 12 c3a C FLUO C5 0 ^5c(^6:c)(^5:c)(^5:c) 13 c3a C FLUO C8 0 ^5c(^6:c)(^5:c)(^5C) 14 c3a C FLUO C2 0 ^6c(^5:c)(^6:c)(H) 15 c3a C BNME C6 0 ^6c(^6:c(^6:c(^6:c)(H))(H))(^6:c(^6:c(H))(H))(C(O(C))(H)(H)) 16 c3a C BNAC C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(C(:O)(:O)) 17 c3a C BZHY C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(C(=O)(H)) 18 c3a C BNAH C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(C(=O)(O(H))) 19 c3a C MBEN C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(C(=O)(O)) 20 c3a C ACPH C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(C(C)(=O)) 21 c3a C BNEA C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(C(C)(O(H))(H)) 22 c3a C BZTF C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(C(F)(F)(F)) 23 c3a C TOLU C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(C(H)(H)(H)) 24 c3a C BZAM C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(C(N)(=O)) 25 c3a C BNAM C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(C(N)(H)(H)) 26 c3a C BNMA C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(C(O(H))(H)(H)) 27 c3a C BNMS C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(C(S)(H)(H)) 28 c3a C BZPH C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(C(^6c)(=O)) 29 c3a C ANIS C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(O(C)) 30 c3a C BZPO C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(O(P)) 31 c3a C DPHE C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(O(^6c)) 32 c3a C THAN C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(S(C)) 33 c3a C BZSA C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(S(N)(=O)(=O)) 34 c3a C DPHS C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(S(^6c)(=O)(=O)) 35 c3a C DPSO C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(S(^6c)(=O)) 36 c3a C HPMA C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(^5C(^5C)(^5C)(H)) 37 c3a C FLUO C4 0 ^6c(^6:c)(^5:c)(H) 38 c3a C BZNI C6 0 ^6c(^6:c)(^6:c)(C(#N)) 39 c3a C ACAN C1 0 ^6c(^6:c)(^6:c)(H) 40 c3a C ACAN C6 0 ^6c(^6:c)(^6:c)(N) 41 c3a C PHEN C6 0 ^6c(^6:c)(^6:c)(O(H)) 42 c3a C THPH C6 0 ^6c(^6:c)(^6:c)(S(H)) 43 c3a C BZCL C6 0 ^6c(^6:c)(^6:c)([Cl]) 44 c3a C NAPH C5 0 ^6c(^6:c)(^6:c)(^6:c) 45 c3a C - - 0 ^6c(^6:c)(^6:c)(~C) 46 c3a+ C GUAN C1 0 C(:N)(:N)(:N) 47 c3a51 C RMIM C5 0 ^5c(^5:c)(^5:n)(H) 48 c3a53 C RMIM C3 0 ^5c(^5:n)(^5:n)(H) 49 c3a5f C 2MFU C5 0 ^5c(^5:c)(C)(^5:o) 50 c3a5f C 2MFU C2 0 ^5c(^5:c)(^5:o)(H) 51 c3a5o C 3MFU C3 0 ^5c(^5:c)(^5:c)(C) 52 c3a5o C 2MFU C3 0 ^5c(^5:c)(^5:c)(H) 53 c3ab C PMAN C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(^5C(^5=C)(^5C)) 54 c3ab C DIPH C6 0 ^6c(^6:c)(^6:c)(^6c) 55 c3an C MMAN C3 0 ^5C(^5=C)(^5C)(C) 56 c3an C MAAN C3 0 ^5C(^5=C)(^5C)(H) 57 c3an C PMAN C3 0 ^5C(^5=C)(^5C)(^6c) 58 c3as C BZSU C6 0 ^6c(^6:c(^6:c(^6:c)(H))(H))(^6:c(^6:c(H))(H))(C(O(:S))(H)(H)) 59 c3as C BNSU C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(O(:S)) 60 c3as C BSAT C6 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(H))(S(:O)(:O)(:O)) 61 c3aso C BSAT C1 0 ^6c(^6:c(^6:c)(H))(^6:c(^6:c)(S))(H) 62 c3o C ACHY C2 0 C(C)(=O)(H) 63 c3o C - - 0 C(C)(C)(=O) 64 c3o C FU2O C6 0 C(^5c)(=O)(H) 65 c3o C BZHY C7 0 C(^6c)(=O)(H) 66 c3o C ACPH C7 0 C(^6c)(C)(=O) 67 c3o C BZPH C 0 C(^6c)(^6c)(=O) 68 c3oa C FOAC C1 0 C(:O)(:O)(H) 69 c3oa C ACAC C1 0 C(C)(:O)(:O) 70 c3oa C BNAC C7 0 C(^6c)(:O)(:O) 71 c3oam C ACAM C 0 C(C)(N)(=O) 72 c3oam C FORM C 0 C(N)(=O)(H) 73 c3oam C BZAM C 0 C(^6c)(N)(=O) 74 c3oan C MMAN C2 0 ^5C(^5C(^5=C)(C))(=O)(^5O(^5C)) 75 c3oan C MAAN C2 0 ^5C(^5C(^5=C)(H))(=O)(^5O(^5C)) 76 c3oan C PMAN C2 0 ^5C(^5C(^5=C)(^6c))(=O)(^5O(^5C)) 77 c3oe C EACE C2 0 C(C)(=O)(O) 78 c3oe C ETCA C3 0 C(N)(=O)(O) 79 c3oe C MBEN C7 0 C(^6c)(=O)(O) 80 c3oe C HMMA C2 0 ^5C(^5C(^5C)(C)(H))(=O)(^5O(^5C)) 81 c3oe C HMAN C2 0 ^5C(^5C(^5C)(H)(H))(=O)(^5O(^5C)) 82 c3oe C HPMA C2 0 ^5C(^5C(^6c)(^5C)(H))(=O)(^5O(^5C)) 83 c3oh C FOAH C1 0 C(=O)(O(H))(H) 84 c3oh C ACAH C1 0 C(C)(=O)(O(H)) 85 c3oh C BNAH C7 0 C(^6c)(=O)(O(H)) 86 c3oim C IMID C2 0 C(C)(N(C(C)(=O))(H))(=O) 87 c3ou C UREA C1 0 C(N)(N)(=O) 88 c4 C ETAN C1 0 C(C(H)(H)(H))(N(H)(H))(H)(H) 89 c4 C - - 0 C(C)(C)(C)(C) 90 c4 C - - 0 C(C)(C)(C)(F) 91 c4 C - - 0 C(C)(C)(C)(H) 92 c4 C - - 0 C(C)(C)(C)(O) 93 c4 C - - 0 C(C)(C)(C)([Cl]) 94 c4 C - - 0 C(C)(C)(F)(F) 95 c4 C - - 0 C(C)(C)(F)(H) 96 c4 C - - 0 C(C)(C)(H)(H) 97 c4 C BUDO C2 0 C(C)(C)(O(H))(H) 98 c4 C - - 0 C(C)(C)(O)(H) 99 c4 C - - 0 C(C)(C)([Cl])(H) 100 c4 C ETOF C1 0 C(C)(F)(F)(F) 101 c4 C - - 0 C(C)(F)(F)(H) 102 c4 C - - 0 C(C)(F)(H)(H) 103 c4 C ACAC C2 0 C(C)(H)(H)(H) 104 c4 C BUTO C1 0 C(C)(O(H))(H)(H) 105 c4 C - - 0 C(C)(O)(H)(H) 106 c4 C METH C1 0 C(H)(H)(H)(H) 107 c4 C MECA C5 0 C(N(C(=O)(O))(H))(H)(H)(H) 108 c4 C - - 0 C(N(C(=O)(O))(H))(~C)(C)(C) 109 c4 C - - 0 C(N(C(=O)(O))(H))(~C)(C)(H) 110 c4 C - - 0 C(N(C(=O)(O))(H))(~C)(H)(H) 111 c4 C DMAM C2 0 C(N(C(C)(=O))(C(H)(H)(H)))(H)(H)(H) 112 c4 C NMAM C2 0 C(N(C(C)(=O))(H))(H)(H)(H) 113 c4 C MEOH C1 0 C(O(H))(H)(H)(H) 114 c4 C - - 0 C(O)(H)(H)(H) 115 c4 C - - 0 C([N+])(C)(C)(C) 116 c4 C - - 0 C([N+])(C)(C)(H) 117 c4 C - - 0 C([N+])(C)(H)(H) 118 c4 C DAMM C1 0 C([N+])(H)(H)(H) 119 c4 C MESI C1 0 C([Si])(H)(H)(H) 120 c4 C HMMA C6 0 C(^5C)(H)(H)(H) 121 c4 C 2MFU C6 0 C(^5c)(H)(H)(H) 122 c4 C - - 0 C(^6c)(C)(C)(C) 123 c4 C - - 0 C(^6c)(C)(C)(H) 124 c4 C - - 0 C(^6c)(C)(H)(H) 125 c4 C TOLU C7 0 C(^6c)(H)(H)(H) 126 c4 C - - 0 C(~*)(~*)(~*)(~*) 127 c4 C CPRO C1 0 ^3C(^3C)(^3C)(H)(H) 128 c4 C HMMA C3 0 ^5C(^5C)(^5C)(C)(H) 129 c4 C HMAN C3 0 ^5C(^5C)(^5C)(H)(H) 130 c4 C HPMA C3 0 ^5C(^5C)(^6c)(^5C)(H) 131 c4 C FLUO C7 0 ^5C(^5c)(^5c)(H)(H) 132 c4br C ETBR C2 0 C([Br])(C)(H)(H) 133 c4cl C ETCL C2 0 C(C)([Cl])(H)(H) 134 c4f C BZTF C7 0 C(^6c)(F)(F)(F) 135 c4i C ETIO C2 0 C(C)(I)(H)(H) 136 c4n C RMIM C2 0 C(C)(^5n)(H)(H) 137 c4n C TMGU C1 0 C(N(:C)(H))(H)(H)(H) 138 c4n C TMAN C1 0 C(N(C(H)(H)(H))(C(H)(H)(H)))(H)(H)(H) 139 c4n C DMAN C1 0 C(N(C(H)(H)(H))(H))(H)(H)(H) 140 c4n C MEAN C1 0 C(N(H)(H))(H)(H)(H) 141 c4n C DMAL C7 0 C(N(^6c)(C))(H)(H)(H) 142 c4n C MEAL C7 0 C(N(^6c)(H))(H)(H)(H) 143 c4n C - - 0 C(N)(~C)(C)(C) 144 c4n C - - 0 C(N)(~C)(C)(H) 145 c4n C - - 0 C(N)(~C)(H)(H) 146 c4n C RMIM C4 0 C(^5n)(H)(H)(H) 147 c4n C - - 0 C(^5n)(~C)(C)(C) 148 c4n C - - 0 C(^5n)(~C)(C)(H) 149 c4n C - - 0 C(^5n)(~C)(H)(H) 150 c4n C BNAM C7 0 C(^6c)(N)(H)(H) 151 c4nn C ACNI C1 0 C(C(#N))(H)(H)(H) 152 c4nn C - - 0 C(C(#N))(~C)(H)(H) 153 c4nn C - - 0 C(C(#N))(~C)(~C)(H) 154 c4nn C - - 0 C(C(#N))(~C)(~C)(~C) 155 c4ns C NESA C2 0 C(C(H)(H)(H))(N(S)(H))(H)(H) 156 c4ns C - - 0 C(N(S)(H))(C)(C)(C) 157 c4ns C - - 0 C(N(S)(H))(C)(C)(H) 158 c4ns C - - 0 C(N(S)(H))(C)(H)(H) 159 c4ns C NMSA C2 0 C(N(S)(H))(H)(H)(H) 160 c4o C BNEA C7 0 C(^6c)(C)(O(H))(H) 161 c4o C - - 0 C(^6c)(O(H))(C)(C) 162 c4o C - - 0 C(^6c)(O(H))(C)(H) 163 c4o C BNMA C7 0 C(^6c)(O(H))(H)(H) 164 c4o2 C MEAO C2 0 C(C)(O)(O(H))(H) 165 c4o2 C - - 0 C(C)(O)(O)(C) 166 c4o2 C DMEE C2 0 C(C)(O)(O)(H) 167 c4o2 C MMAE C2 0 C(O)(O(H))(H)(H) 168 c4o2 C DMME C2 0 C(O)(O)(H)(H) 169 c4oe C EACE C3 0 C(C(H)(H)(H))(O(C))(H)(H) 170 c4oe C BNME C8 0 C(O(C))(H)(H)(H) 171 c4oe C - - 0 C(O(C))(~C)(H)(H) 172 c4oe C - - 0 C(O(C))(~C)(O)(H) 173 c4oe C - - 0 C(O(C))(~C)(~C)(H) 174 c4oe C - - 0 C(O(C))(~C)(~C)(~C) 175 c4oe C ANIS C7 0 C(O(^6c))(H)(H)(H) 176 c4oe C BNME C7 0 C(^6c(^6:c)(^6:c))(O(C))(H)(H) 177 c4oe C EOXI C1 0 ^3C(^3C)(^3O)(H)(H) 178 c4p C EMPO C2 0 C(C(H)(H)(H))(O(P(:O)(:O)(O)))(H)(H) 179 c4p C DMPO C1 0 C(O(P(:O)(:O)(O)))(H)(H)(H) 180 c4p C DMMP C1 0 C(O(P(C)(=O)(O)))(H)(H)(H) 181 c4p C - - 0 C(O(P))(C)(C)(C) 182 c4p C - - 0 C(O(P))(C)(C)(H) 183 c4p C - - 0 C(O(P))(C)(H)(H) 184 c4p C DMMP C2 0 C(P)(H)(H)(H) 185 c4pm C EPHO C2 0 C(C(H)(H)(H))(O(P(:O)(:O)(:O)))(H)(H) 186 c4pm C MPHO C1 0 C(O(P(:O)(:O)(:O)))(H)(H)(H) 187 c4s C ESUL C2 0 C(C(H)(H)(H))(O(:S))(H)(H) 188 c4s C ESNA C2 0 C(C(H)(H)(H))(S(:O)(:O)(:O))(H)(H) 189 c4s C EMES C2 0 C(C(H)(H)(H))(S(C))(H)(H) 190 c4s C - - 0 C(O(:S))(C)(C)(C) 191 c4s C - - 0 C(O(:S))(C)(C)(H) 192 c4s C - - 0 C(O(:S))(C)(H)(H) 193 c4s C MSUL C1 0 C(O(:S))(H)(H)(H) 194 c4s C - - 0 C(O(:S))(~C)(C)(C) 195 c4s C - - 0 C(O(:S))(~C)(C)(H) 196 c4s C - - 0 C(O(:S))(~C)(H)(H) 197 c4s C MSME C1 0 C(S(C)(=O)(=O))(H)(H)(H) 198 c4s C DMSO C1 0 C(S(C)(=O))(H)(H)(H) 199 c4s C BNMS C8 0 C(S(C))(H)(H)(H) 200 c4s C MESH C1 0 C(S(H))(H)(H)(H) 201 c4s C - - 0 C(S(H))(~C)(C)(C) 202 c4s C - - 0 C(S(H))(~C)(C)(H) 203 c4s C - - 0 C(S(H))(~C)(H)(H) 204 c4s C DMDS C1 0 C(S(S))(H)(H)(H) 205 c4s C THAN C7 0 C(S(^6c))(H)(H)(H) 206 c4s C - - 0 C(S)(~C)(C)(C) 207 c4s C - - 0 C(S)(~C)(C)(H) 208 c4s C - - 0 C(S)(~C)(H)(H) 209 c4s C BZSU C7 0 C(^6c(^6:c)(^6:c))(O(:S))(H)(H) 210 c4s C BNMS C7 0 C(^6c)(S)(H)(H) 211 c4sa C ESAM C2 0 C(C(H)(H)(H))(S(N)(=O)(=O))(H)(H) 212 c4sa C MSAM C1 0 C(S(N)(=O)(=O))(H)(H)(H) 213 c4sa C - - 0 C(S(N)(=O)(=O))(~C)(C)(C) 214 c4sa C - - 0 C(S(N)(=O)(=O))(~C)(C)(H) 215 c4sa C - - 0 C(S(N)(=O)(=O))(~C)(H)(H) 216 cl- Cl - - 0 [Cl-] 217 cl1 Cl EECL CL 0 [Cl](C) 218 cl1 Cl BZCL CL 0 [Cl](^6c) 219 cs+ Cs - - 0 [Cs+] 220 eu+3 Eu - - 0 [Eu+3] 221 f- F - - 0 [F-] 222 f1 F BZTF F71 0 F(C) 223 h1 H - - 0 H(C(O(:S))(C)(C)) 224 h1 H - - 0 H(C(O(:S))(C)(H)) 225 h1 H - - 0 H(C(O(:S))(H)(H)) 226 h1 H - - 0 H(C(O(:S))(~C)(C)) 227 h1 H - - 0 H(C(O(:S))(~C)(H)) 228 h1 H - - 0 H(C(O(P))(C)(C)) 229 h1 H - - 0 H(C(O(P))(C)(H)) 230 h1 H - - 0 H(C(O(P))(H)(H)) 231 h1 H 2MFU H61 0 H(C) 232 h1 H CPRO H11 0 H(^3C) 233 h1 H HMMA H3 0 H(^5C(^5C)(^5C)(C)) 234 h1 H HMAN H31 0 H(^5C(^5C)(^5C)(H)) 235 h1 H HPMA H3 0 H(^5C(^5C)(^6c)(^5C)) 236 h1 H FLUO H71 0 H(^5C(^5c)(^5c)(H)) 237 h1 H - - 0 H(~C) 238 h1= H PROE H21 0 H(C(=C)(C)) 239 h1= H EECL H11 0 H(C(=C)(H)) 240 h1= H EECL H21 0 H(C(=C)([Cl])) 241 h1= H MAAN H3 0 H(^5C(^5=C)(^5C)) 242 h1a H 2MFU H2 0 H(^5c) 243 h1a H ACAN H1 0 H(^6c) 244 h1cn H ACNI H11 0 H(C(C(#N))(H)(H)) 245 h1cn H - - 0 H(C(C(#N))(~C)(H)) 246 h1cn H - - 0 H(C(C(#N))(~C)(~C)) 247 h1cn H ETAN H11 0 H(C(C(H)(H)(H))(N(H)(H))(H)) 248 h1cn H TMAN H11 0 H(C(N(C)(C))(H)(H)) 249 h1cn H DMAN H11 0 H(C(N(C)(H))(H)(H)) 250 h1cn H MEAN H11 0 H(C(N(H)(H))(H)(H)) 251 h1cn H DMAL H71 0 H(C(N(^6c)(C))(H)(H)) 252 h1cn H MEAL H71 0 H(C(N(^6c)(H))(H)(H)) 253 h1cn H BNAM H71 0 H(C(^6c)(N)(H)) 254 h1co H ACHY H21 0 H(C(C)(=O)) 255 h1co H EACE H31 0 H(C(C)(O(C(=O)(*)))(H)) 256 h1co H FORM HC 0 H(C(N)(=O)) 257 h1co H MACE H31 0 H(C(O)(H)(H)) 258 h1co H FU2O H6 0 H(C(^5c)(=O)) 259 h1co H BZHY H71 0 H(C(^6c)(=O)) 260 h1cp H DMMP H21 0 H(C(P)(H)(H)) 261 h1cs H NESA H21 0 H(C(C(H)(H)(H))(N(S)(H))(H)) 262 h1cs H - - 0 H(C(N(S)(H))(C)(C)) 263 h1cs H - - 0 H(C(N(S)(H))(C)(H)) 264 h1cs H NMSA H21 0 H(C(N(S)(H))(H)(H)) 265 h1n H - - 0 H(N(C(~C)(C)(C))(C)) 266 h1n H - - 0 H(N(C(~C)(C)(C))(H)) 267 h1n H - - 0 H(N(C(~C)(C)(C))(^6c)) 268 h1n H - - 0 H(N(C(~C)(C)(H))(C)) 269 h1n H - - 0 H(N(C(~C)(C)(H))(H)) 270 h1n H - - 0 H(N(C(~C)(C)(H))(^6c)) 271 h1n H - - 0 H(N(C(~C)(H)(H))(C)) 272 h1n H - - 0 H(N(C(~C)(H)(H))(H)) 273 h1n H - - 0 H(N(C(~C)(H)(H))(^6c)) 274 h1n H DMAN HN 0 H(N(C)(C)) 275 h1n H ACAM HN1 0 H(N(C)(H)) 276 h1n H NESA HN 0 H(N(C)(S)) 277 h1n H BZSA HN1 0 H(N(S)(H)) 278 h1n H ACAN HN 0 H(N(^6c)(C)) 279 h1n H ANIL HN1 0 H(N(^6c)(H)) 280 h1n3 H TMGU HN1 0 H(N(:C)(C)) 281 h1n3 H GUAN H11 0 H(N(:C)(H)) 282 h1n4 H AMMO HN1 0 H([N+]) 283 h1o H - - 0 H(O(C)) 284 h1o H ACAH H1 0 H(O) 285 h1o H HYDR H 0 H([O-]) 286 h1oh H MEOH H11 0 H(C(O(H))(H)(H)) 287 h1r H RMIM H21 0 H(C(C)(^5n)(H)) 288 h1r H - - 0 H(C(^5n)(C)(C)) 289 h1r H - - 0 H(C(^5n)(C)(H)) 290 h1r H RMIM H41 0 H(C(^5n)(H)(H)) 291 h1s H H2S H1 0 H(S(H)) 292 h1s H MESH H 0 H(S) 293 h1si H MESI H21 0 H([Si]) 294 h1w H SPCE H1 0 H(O(H)) 295 he He - - 0 [He] 296 i- I - - 0 [I-] 297 i1 I ETIO I 0 I(C) 298 k+ K - - 0 [K+] 299 kr Kr - - 0 [Kr] 300 la+3 La - - 0 [La+3] 301 li+ Li - - 0 [Li+] 302 mg+2 Mg - - 0 [Mg+2] 303 n1 N ACNI N 0 N(#C) 304 n3 N TMAN N 0 N(C(H)(H)(H))(C(H)(H)(H))(C(H)(H)(H)) 305 n3 N DMAL N 0 N(^6c)(C)(C) 306 n3 N - - 0 N(~C)(C)(C) 307 n3a N RMIM N1 0 ^5n(^5:c)(^5:c)(C) 308 n3a N - - 0 ^5n(^5:c)(^5:c)(H) 309 n3am0 N - - 0 N(C(=O)(H))(~C)(C) 310 n3am0 N - - 0 N(C(=O)(O))(~C)(C) 311 n3am0 N - - 0 N(C(=O)(~C))(~C)(C) 312 n3am0 N DMAM N 0 N(C(C)(=O))(C(H)(H)(H))(C(H)(H)(H)) 313 n3am1 N - - 0 N(C(=O)(H))(~C)(H) 314 n3am1 N MECA N4 0 N(C(=O)(O))(C(H)(H)(H))(H) 315 n3am1 N - - 0 N(C(=O)(O))(~C)(H) 316 n3am1 N - - 0 N(C(=O)(~C))(~C)(H) 317 n3am1 N NMAM N 0 N(C(C)(=O))(C(H)(H)(H))(H) 318 n3am1 N PMCA N 0 N(^6c(^6:c)(^6:c))(C(=O)(O))(H) 319 n3am1 N ACAN N 0 N(^6c(^6:c)(^6:c))(C(C)(=O))(H) 320 n3am2 N FORM N 0 N(C(=O)(H))(H)(H) 321 n3am2 N ETCA N4 0 N(C(=O)(O))(H)(H) 322 n3am2 N - - 0 N(C(=O)(~C))(H)(H) 323 n3am2 N ACAM N 0 N(C(C)(=O))(H)(H) 324 n3am2 N BZAM N 0 N(C(^6c)(=O))(H)(H) 325 n3ch N TMGU N1 0 N(:C)(C)(H) 326 n3ch2 N GUAN N1 0 N(:C)(H)(H) 327 n3h N DMAN N 0 N(C(H)(H)(H))(C(H)(H)(H))(H) 328 n3h N MEAL N 0 N(^6c(^6:c)(^6:c))(C(H)(H)(H))(H) 329 n3h N - - 0 N(~C)(C)(H) 330 n3h2 N ETAN N 0 N(C(C)(H)(H))(H)(H) 331 n3h2 N MEAN N 0 N(C(H)(H)(H))(H)(H) 332 n3h2 N BNAM N 0 N(C(^6c)(H)(H))(H)(H) 333 n3h2 N ANIL N 0 N(^6c)(H)(H) 334 n3h2 N - - 0 N(~C)(H)(H) 335 n3im1 N IMID N 0 N(C(C)(=O))(C(C)(=O))(H) 336 n3sa1 N NESA N 0 N(C)(S)(H) 337 n3sa2 N BZSA N 0 N(S)(H)(H) 338 n3ur2 N UREA N1 0 N(C(N)(=O))(H)(H) 339 n4 N - - 0 N(~*)(~*)(~*)(~*) 340 n4 N FAMM N 0 [N+](C)(C)(C)(C) 341 n4h N TAMM N 0 [N+](C)(C)(C)(H) 342 n4h2 N DAMM N 0 [N+](C)(C)(H)(H) 343 n4h3 N MAMM N 0 [N+](C)(H)(H)(H) 344 n4h4 N AMMO N 0 [N+](H)(H)(H)(H) 345 na+ Na - - 0 [Na+] 346 nd+3 Nd - - 0 [Nd+3] 347 ne Ne - - 0 [Ne] 348 o1= O ACAH O2 0 O(=C) 349 o1= O HMAN O2 0 O(^5=C) 350 o1a O ACAC O1 0 O(:C) 351 o1h- O HYDR O 0 [O-](H) 352 o1p O BZPO O2 0 O(:P) 353 o1p= O DMMP O3 0 O(=P) 354 o1s O BNSU O2 0 O(:S) 355 o1s O DMSO O1 0 O(=S(C)(C)) 356 o1s O DPSO O1 0 O(=S(^6c)(^6c)) 357 o1s O - - 0 O(=S(~C)(~C)) 358 o1s= O MSME O1 0 O(=S(C)(C)(=O)) 359 o1s= O ESAM O1 0 O(=S(C)(N)(=O)) 360 o1s= O BZSA O1 0 O(=S(^6c)(N)(=O)) 361 o1s= O DPHS O1 0 O(=S(^6c)(^6c)(=O)) 362 o1s= O - - 0 O(=S(~C)(N)(=O)) 363 o1s= O - - 0 O(=S(~C)(~C)(=O)) 364 o2e O DMEE O2 0 O(C(C)(O)(H))(C(H)(H)(H)) 365 o2e O EMET O 0 O(C(H)(H)(H))(C(C)(H)(H)) 366 o2e O MEAO O 0 O(C(H)(H)(H))(C(C)(O(H))(H)) 367 o2e O DMEE O1 0 O(C(H)(H)(H))(C(C)(O)(H)) 368 o2e O DMET O 0 O(C(H)(H)(H))(C(H)(H)(H)) 369 o2e O MMAE O 0 O(C(H)(H)(H))(C(O(H))(H)(H)) 370 o2e O DMME O1 0 O(C(H)(H)(H))(C(O)(H)(H)) 371 o2e O DMME O2 0 O(C(O)(H)(H))(C(H)(H)(H)) 372 o2e O BNME O 0 O(C(^6c)(H)(H))(C(H)(H)(H)) 373 o2e O ANIS O 0 O(^6c(^6:c)(^6:c))(C(H)(H)(H)) 374 o2e O DPHE O 0 O(^6c)(^6c) 375 o2e O - - 0 O(~C)(~C) 376 o2e O EOXI O1 0 ^3O(^3C)(^3C) 377 o2e O HMAN O1 0 ^5O(^5C)(^5C) 378 o2e O 2MFU O1 0 ^5o(^5:c)(^5:c) 379 o2h O BNEA O 0 O(C)(H) 380 o2ha O FOAH O1 0 O(C(=O)(H))(H) 381 o2ha O ACAH O1 0 O(C(C)(=O))(H) 382 o2ha O BNAH O6 0 O(C(^6c)(=O))(H) 383 o2hh O BUDO O3 0 O(C(C(C(H)(H)(H))(O(H))(H))(C(H)(H)(H))(H))(H) 384 o2hh O PRDO O1 0 O(C(C(C(H)(H)(H))(O(H))(H))(H)(H))(H) 385 o2hh O BUDO O2 0 O(C(C(H)(H)(H))(C(C)(O(H))(H))(H))(H) 386 o2hh O PRDO O2 0 O(C(C(O(H))(H)(H))(C(H)(H)(H))(H))(H) 387 o2hh O ETDO O1 0 O(C(C(O(H))(H)(H))(H)(H))(H) 388 o2hh O MEAO O2 0 O(C(C)(O)(H))(H) 389 o2hh O MMAE O2 0 O(C(O)(H)(H))(H) 390 o2hh O PHEN O 0 O(^6c)(H) 391 o2ht O BUTO O1 0 O(C(C(C(C)(O(H))(H))(O(H))(H))(H)(H))(H) 392 o2ht O BUTO O3 0 O(C(C(C(O(H))(H)(H))(O(H))(H))(C(H)(H)(H))(H))(H) 393 o2ht O PRTO O1 0 O(C(C(C(O(H))(H)(H))(O(H))(H))(H)(H))(H) 394 o2ht O BUTO O2 0 O(C(C(O(H))(H)(H))(C(C)(O(H))(H))(H))(H) 395 o2ht O PRTO O2 0 O(C(C(O(H))(H)(H))(C(O(H))(H)(H))(H))(H) 396 o2p O DMMP O1 0 O(C)(P) 397 o2p O BZPO O1 0 O(^6c)(P) 398 o2s O - - 0 O(C(=O)(~C))(~C) 399 o2s O EACE O1 0 O(C(C)(=O))(C(C)(H)(H)) 400 o2s O MACE O1 0 O(C(C)(=O))(C(H)(H)(H)) 401 o2s O ETCA O3 0 O(C(C)(H)(H))(C(N)(=O)) 402 o2s O PMCA O8 0 O(C(N)(=O))(C(H)(H)(H)) 403 o2s O MBEN O6 0 O(C(^6c)(=O))(C(H)(H)(H)) 404 o2s O BZSU O1 0 O(C)(:S) 405 o2s O PACE O6 0 O(^6c(^6:c)(^6:c))(C(C)(=O)) 406 o2s O BNSU O1 0 O(^6c)(:S) 407 o2w O SPCE O 0 O(H)(H) 408 p41 P BZPO P1 0 P(:O)(:O)(:O)(O) 409 p42 P DMPO P1 0 P(:O)(:O)(O)(O) 410 p43 P DMMP P1 0 P(C)(=O)(O)(O) 411 s2 S BNMS S 0 S(C)(C) 412 s2 S DMDS S1 0 S(C)(S) 413 s2 S THAN S 0 S(^6c)(C) 414 s2h S MESH S 0 S(C)(H) 415 s2h S THPH S7 0 S(^6c)(H) 416 s2h2 S H2S S 0 S(H)(H) 417 s3 S DMSO S1 0 S(C)(C)(=O) 418 s3 S DPSO S1 0 S(^6c)(^6c)(=O) 419 s3 S - - 0 S(~C)(~C)(=O) 420 s4 S BNSU S1 0 S(:O)(:O)(:O)(:O) 421 s4 S MSME S1 0 S(C)(C)(=O)(=O) 422 s4 S BSAT S1 0 S(^6c)(:O)(:O)(:O) 423 s4 S DPHS S1 0 S(^6c)(^6c)(=O)(=O) 424 s4 S - - 0 S(~C)(~C)(=O)(=O) 425 s4am S ESAM S 0 S(C)(N)(=O)(=O) 426 s4am S BZSA S1 0 S(^6c)(N)(=O)(=O) 427 s4am S - - 0 S(~C)(N)(=O)(=O) 428 s4c S ESNA S1 0 S(C)(:O)(:O)(:O) 429 si4 Si MESI SI2 0 [Si](C)(H)(H)(H) 430 si4 Si - - 0 [Si](~C)(C)(C)(C) 431 si4 Si - - 0 [Si](~C)(C)(C)(H) 432 si4 Si - - 0 [Si](~C)(C)(H)(H) 433 si4 Si - - 0 [Si](~C)(H)(H)(H) 434 sr+2 Sr - - 0 [Sr+2] 435 th+4 Th - - 0 [Th+4] 436 xe Xe - - 0 [Xe] 437 yb+3 Yb - - 0 [Yb+3] ITEM END # RULES # Templates ITEM TEMPLATES # name smiles 2MFU o1cccc1C 3MFU o1cc(C)cc1 ACAC C(:O)(:O)C ACAH C(=O)(O)C ACAM CC(=O)N ACAN c1ccccc1NC(=O)C ACHY CC=O ACNI CC#N ACPH c1ccccc1C(=O)C AMMO [N+] ANIL c1ccccc1N ANIS c1ccccc1OC BENZ c1ccccc1 BNAC c1ccccc1C(:O):O BNAH c1ccccc1C(O)=O BNAM c1ccccc1CN BNEA c1ccccc1C(O)C BNMA c1ccccc1CO BNME c1ccccc1COC BNMS c1ccccc1CSC BNSU c1ccccc1O:S(:O)(:O):O BSAT c1ccccc1S(:O)(:O):O BUDO CC(O)C(O)C BUTO C(O)C(O)C(O)C BZAM c1ccccc1C(=O)N BZCL c1ccccc1Cl BZHY c1ccccc1C=O BZNI c1ccccc1C#N BZPH c1ccccc1C(=O)c1ccccc1 BZPO c1ccccc1OP(:O)(:O):O BZSA c1ccccc1S(=O)(=O)N BZSU c1ccccc1CO:S(:O)(:O):O BZTF c1ccccc1C(F)(F)F CPRO C1CC1 DAMM [N+](C)C DIPH c1ccccc1c1ccccc1 DMAL c1ccccc1N(C)C DMAM CC(=O)N(C)C DMAN N(C)C DMDS CSSC DMEE COC(OC)C DMES CSC DMET COC DMME COCOC DMMP COP(=O)(OC)C DMPO COP(:O)(OC):O DMSO CS(=O)C DPHE c1ccccc1Oc1ccccc1 DPHS c1ccccc1S(=O)(=O)c1ccccc1 DPSO c1ccccc1S(=O)c1ccccc1 EACE CC(OCC)=O EECL C=CCl EMES CSCC EMET COCC EMPO COP(:O)(OCC):O EOXI O1CC1 EPHO CCOP(:O)(:O):O ESAM CCS(=O)(=O)N ESNA CCS(:O)(:O):O ESUL CCO:S(:O)(:O):O ETAN NCC ETBR CCBr ETCA CCOC(=O)N ETCL CCCl ETDO C(O)CO ETHA CC ETHE C=C ETIO CCI ETOF C(F)(F)(F)CO ETOH CCO FAMM [N+](C)(C)(C)C FLUO c1cccc2c1Cc3c2cccc3 FOAC C(:O):O FOAH C(O)=O FORM C(=O)N FU2O o1cccc1C=O FU3O o1cc(C=O)cc1 FURA o1cccc1 GUAN C(:N)(:N):N H2S S HMAN O1C(=O)CCC1=O HMMA O1C(=O)C(C)CC1=O HPMA O1C(=O)C(CC1=O)c2ccccc2 HYDR [O-] IMID CC(=O)NC(=O)C MAAN O1C(=O)C=CC1=O MACE CC(OC)=O MAMM [N+]C MBEN c1ccccc1C(OC)=O MEAL c1ccccc1NC MEAN NC MEAO COC(O)C MECA CCOC(=O)NC MEOH CO MESH CS MESI CSi METH C MMAE COCO MMAN O1C(=O)C(C)=CC1=O MPHO COP(:O)(:O):O MSAM CS(=O)(=O)N MSME CS(=O)(=O)C MSUL CO:S(:O)(:O):O NAPH c1cccc2c1cccc2 NESA CS(=O)(=O)NCC NMAM CC(=O)NC NMSA CS(=O)(=O)NC PACE c1ccccc1OC(=O)C PHEN c1ccccc1O PMAN O1C(=O)C(c1ccccc1)=CC1=O PMCA c1ccccc1NC(OC)=O PRDO C(O)C(O)C PROE C=CC PRTO C(O)C(O)CO RMIM CCn1cn(C)cc1 SPCE O TAMM [N+](C)(C)C THAN c1ccccc1SC THPH c1ccccc1S TMAN N(C)(C)C TMGU C(:NC)(:NC):NC TOLU c1ccccc1C UREA NC(=O)N ITEM END # TEMPLATES