Training in progress, step 31601

config.json

@@ -19,8 +19,8 @@
   "rope_theta": 10000.0,
   "sliding_window": 75,
   "tie_word_embeddings": false,
-  "torch_dtype": "float32",
-  "transformers_version": "4.38.2",
+  "torch_dtype": "bfloat16",
+  "transformers_version": "4.39.2",
   "use_cache": true,
-  "vocab_size": 738
+  "vocab_size": 1179
 }

model.safetensors

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tokenizer_config.json

@@ -13,7 +13,7 @@
   "bos_token": "<|endoftext|>",
   "clean_up_tokenization_spaces": true,
   "eos_token": "<|endoftext|>",
-  "model_max_length": 64,
+  "model_max_length": 75,
   "pad_token": "<|endoftext|>",
   "tokenizer_class": "AISTokenizer",
   "unk_token": "<|endoftext|>"

training_args.bin

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-size 4920
+oid sha256:a9ad93532fff5f43f2e8d0b8c21aa4c2b8d0ac20de4828748b3ce7f7c1e80529
+size 4984

vocab_file.txt

@@ -11,16 +11,38 @@
 5
 6
 7
+8
 =
 [Br;!R;C]
 [Br;!R;N]
+[Br;!R;O]
 [C;!R;BrBrBrC]
+[C;!R;BrBrBrCl]
+[C;!R;BrBrBrF]
+[C;!R;BrBrBrO]
+[C;!R;BrBrBrS]
+[C;!R;BrBrCC]
 [C;!R;BrBrCF]
+[C;!R;BrBrCO]
+[C;!R;BrBrCP]
 [C;!R;BrBrCS]
+[C;!R;BrBrC]
+[C;!R;BrBrClF]
 [C;!R;BrCCC]
 [C;!R;BrCC]
+[C;!R;BrCClCl]
+[C;!R;BrCCl]
 [C;!R;BrCFF]
+[C;!R;BrCF]
 [C;!R;BrCN]
+[C;!R;BrCOO]
+[C;!R;BrCO]
+[C;!R;BrCSi]
+[C;!R;BrClClSi]
+[C;!R;BrFFN]
+[C;!R;BrFFP]
+[C;!R;BrFFS]
+[C;!R;BrNNN]
 [C;!R;CCCC]
 [C;!R;CCCCl]
 [C;!R;CCCF]
@@ -28,122 +50,191 @@
 [C;!R;CCCO]
 [C;!R;CCCP]
 [C;!R;CCCS]
+[C;!R;CCCSi]
 [C;!R;CCC]
 [C;!R;CCClCl]
+[C;!R;CCClF]
 [C;!R;CCClO]
+[C;!R;CCClS]
 [C;!R;CCCl]
 [C;!R;CCFF]
 [C;!R;CCF]
 [C;!R;CCI]
 [C;!R;CCNN]
 [C;!R;CCNO]
+[C;!R;CCNP]
 [C;!R;CCN]
 [C;!R;CCOO]
+[C;!R;CCOP]
+[C;!R;CCOS]
+[C;!R;CCOSi]
 [C;!R;CCO]
 [C;!R;CCP]
 [C;!R;CCSS]
 [C;!R;CCS]
+[C;!R;CCSi]
 [C;!R;CC]
 [C;!R;CClClCl]
 [C;!R;CClClF]
+[C;!R;CClClN]
 [C;!R;CClClO]
+[C;!R;CClClP]
 [C;!R;CClClS]
 [C;!R;CClCl]
 [C;!R;CClFF]
+[C;!R;CClNN]
 [C;!R;CClN]
+[C;!R;CClO]
+[C;!R;CClP]
+[C;!R;CClS]
 [C;!R;CFFF]
 [C;!R;CFFI]
 [C;!R;CFFN]
 [C;!R;CFFO]
 [C;!R;CFFP]
 [C;!R;CFFS]
+[C;!R;CFFSi]
 [C;!R;CFF]
+[C;!R;CFO]
+[C;!R;CFPP]
+[C;!R;CFP]
 [C;!R;CFS]
 [C;!R;CNN]
 [C;!R;CNO]
 [C;!R;CNP]
+[C;!R;CNSS]
 [C;!R;CNS]
 [C;!R;CN]
+[C;!R;COOO]
 [C;!R;COO]
+[C;!R;COPP]
+[C;!R;COP]
+[C;!R;COSS]
 [C;!R;COS]
 [C;!R;COSi]
-[C;!R;CO]
+[C;!R;CPP]
 [C;!R;CSSS]
 [C;!R;CSS]
+[C;!R;CSi]
 [C;!R;ClClClO]
+[C;!R;ClClClP]
 [C;!R;ClClClS]
 [C;!R;ClClFS]
+[C;!R;ClClNN]
 [C;!R;ClClNO]
+[C;!R;ClClSS]
+[C;!R;ClClSiSi]
 [C;!R;ClFFO]
 [C;!R;FFFN]
 [C;!R;FFFO]
 [C;!R;FFFS]
+[C;!R;FFIS]
+[C;!R;FFNN]
 [C;!R;FFNO]
 [C;!R;FFNS]
+[C;!R;FFNSi]
 [C;!R;NNN]
+[C;!R;NNOS]
 [C;!R;NNO]
+[C;!R;NNP]
 [C;!R;NNS]
 [C;!R;NN]
 [C;!R;NOO]
 [C;!R;NOP]
 [C;!R;NOS]
+[C;!R;NO]
+[C;!R;NPS]
 [C;!R;NSS]
 [C;!R;NS]
+[C;!R;NSi]
+[C;!R;OOOP]
 [C;!R;OOO]
+[C;!R;OOP]
 [C;!R;OOS]
 [C;!R;OSS]
+[C;!R;SSS]
 [C;R;BrBrCC]
 [C;R;BrBrCS]
 [C;R;BrCCC]
+[C;R;BrCCCl]
+[C;R;BrCCN]
+[C;R;BrCCS]
 [C;R;BrCC]
 [C;R;BrCN]
+[C;R;BrCO]
 [C;R;BrCS]
+[C;R;BrNN]
 [C;R;CCCC]
 [C;R;CCCCl]
 [C;R;CCCF]
+[C;R;CCCI]
 [C;R;CCCN]
 [C;R;CCCO]
+[C;R;CCCP]
 [C;R;CCCS]
 [C;R;CCCSi]
 [C;R;CCC]
 [C;R;CCClCl]
 [C;R;CCClO]
+[C;R;CCClS]
 [C;R;CCCl]
 [C;R;CCFF]
 [C;R;CCF]
+[C;R;CCI]
 [C;R;CCNN]
 [C;R;CCNO]
 [C;R;CCNP]
 [C;R;CCNS]
 [C;R;CCN]
 [C;R;CCOO]
+[C;R;CCOP]
 [C;R;CCOS]
 [C;R;CCO]
+[C;R;CCP]
 [C;R;CCSS]
+[C;R;CCSSi]
 [C;R;CCS]
+[C;R;CCSi]
+[C;R;CC]
+[C;R;CClClN]
+[C;R;CClClS]
 [C;R;CClN]
 [C;R;CClS]
 [C;R;CFFO]
+[C;R;CFFS]
+[C;R;CFN]
 [C;R;CIN]
+[C;R;CNNN]
 [C;R;CNNO]
 [C;R;CNN]
 [C;R;CNOO]
 [C;R;CNO]
+[C;R;CNP]
+[C;R;CNSS]
 [C;R;CNS]
+[C;R;COOO]
+[C;R;COOS]
 [C;R;COO]
 [C;R;COS]
+[C;R;CSSS]
 [C;R;CSS]
-[C;R;ClClNS]
+[C;R;CSSi]
 [C;R;ClNN]
+[C;R;ClNO]
 [C;R;FFOO]
+[C;R;NNNN]
 [C;R;NNN]
+[C;R;NNOO]
 [C;R;NNO]
+[C;R;NNSS]
 [C;R;NNS]
 [C;R;NOO]
 [C;R;NOS]
 [C;R;NSS]
 [C;R;OOO]
 [C;R;OOS]
+[C;R;OSS]
+[C;R;SSS]
 [CH2;!R;BrC]
 [CH2;!R;BrS]
 [CH2;!R;CC]
@@ -156,6 +247,8 @@
 [CH2;!R;CS]
 [CH2;!R;CSi]
 [CH2;!R;C]
+[CH2;!R;ClS]
+[CH2;!R;FN]
 [CH2;!R;FO]
 [CH2;!R;NN]
 [CH2;!R;NO]
@@ -166,12 +259,18 @@
 [CH2;!R;OP]
 [CH2;!R;OS]
 [CH2;!R;OSi]
+[CH2;!R;O]
+[CH2;!R;PP]
 [CH2;!R;PS]
+[CH2;!R;PSi]
 [CH2;!R;SS]
 [CH2;!R;SSi]
+[CH2;!R;S]
+[CH2;!R;SiSi]
 [CH2;R;CC]
 [CH2;R;CN]
 [CH2;R;CO]
+[CH2;R;CP]
 [CH2;R;CS]
 [CH2;R;CSi]
 [CH2;R;NN]
@@ -182,6 +281,7 @@
 [CH2;R;OO]
 [CH2;R;OP]
 [CH2;R;OS]
+[CH2;R;PP]
 [CH2;R;SS]
 [CH3;!R;C]
 [CH3;!R;N]
@@ -189,8 +289,11 @@
 [CH3;!R;P]
 [CH3;!R;S]
 [CH3;!R;Si]
+[CH;!R;BrBrC]
+[CH;!R;BrCC]
 [CH;!R;BrC]
 [CH;!R;CCC]
+[CH;!R;CCCl]
 [CH;!R;CCF]
 [CH;!R;CCN]
 [CH;!R;CCO]
@@ -198,31 +301,50 @@
 [CH;!R;CCS]
 [CH;!R;CCSi]
 [CH;!R;CC]
+[CH;!R;CClCl]
+[CH;!R;CClN]
+[CH;!R;CClP]
 [CH;!R;CCl]
 [CH;!R;CFF]
+[CH;!R;CFS]
 [CH;!R;CF]
 [CH;!R;CI]
 [CH;!R;CNN]
 [CH;!R;CNO]
+[CH;!R;CNP]
 [CH;!R;CN]
 [CH;!R;COO]
 [CH;!R;CO]
+[CH;!R;CPP]
+[CH;!R;CPS]
 [CH;!R;CP]
 [CH;!R;CSS]
 [CH;!R;CS]
+[CH;!R;CSiSi]
 [CH;!R;CSi]
 [CH;!R;C]
 [CH;!R;FFN]
 [CH;!R;FFO]
 [CH;!R;FFS]
 [CH;!R;NNN]
+[CH;!R;NNO]
+[CH;!R;NNS]
 [CH;!R;NN]
 [CH;!R;NOO]
 [CH;!R;NO]
+[CH;!R;NPP]
+[CH;!R;NSS]
+[CH;!R;NS]
 [CH;!R;NSiSi]
 [CH;!R;N]
+[CH;!R;OOO]
+[CH;!R;OOP]
 [CH;!R;OO]
-[CH;!R;PSS]
+[CH;!R;OS]
+[CH;!R;SSS]
+[CH;R;BrCC]
+[CH;R;BrCN]
+[CH;R;BrNS]
 [CH;R;CCC]
 [CH;R;CCCl]
 [CH;R;CCF]
@@ -230,8 +352,12 @@
 [CH;R;CCO]
 [CH;R;CCP]
 [CH;R;CCS]
+[CH;R;CCSi]
 [CH;R;CC]
 [CH;R;CClN]
+[CH;R;CClO]
+[CH;R;CClS]
+[CH;R;CIN]
 [CH;R;CNN]
 [CH;R;CNO]
 [CH;R;CNS]
@@ -247,20 +373,39 @@
 [CH;R;NN]
 [CH;R;NOO]
 [CH;R;NO]
+[CH;R;NSS]
 [CH;R;NS]
+[CH;R;OOO]
+[CH;R;OOP]
+[CH;R;PSS]
+[CH;R;SSSi]
 [Cl;!R;C]
 [Cl;!R;N]
+[Cl;!R;O]
+[Cl;!R;P]
 [Cl;!R;S]
 [F;!R;C]
 [F;!R;N]
+[F;!R;S]
 [I;!R;C]
+[I;!R;N]
+[N;!R;BrBrS]
+[N;!R;BrCC]
 [N;!R;CCC]
+[N;!R;CCCl]
 [N;!R;CCN]
 [N;!R;CCO]
 [N;!R;CCP]
 [N;!R;CCS]
+[N;!R;CCSi]
 [N;!R;CC]
+[N;!R;CClCl]
+[N;!R;CFS]
+[N;!R;CIS]
+[N;!R;CNN]
+[N;!R;CNO]
 [N;!R;CNS]
+[N;!R;CNSi]
 [N;!R;CN]
 [N;!R;COS]
 [N;!R;CO]
@@ -271,164 +416,322 @@
 [N;!R;C]
 [N;!R;ClClS]
 [N;!R;NNO]
+[N;!R;NN]
 [N;!R;NO]
+[N;!R;NP]
+[N;!R;NS]
 [N;!R;N]
+[N;!R;OSS]
+[N;!R;PP]
+[N;!R;PSi]
 [N;!R;SS]
+[N;!R;SSiSi]
+[N;!R;SSi]
 [N;R;BrCC]
 [N;R;CCC]
 [N;R;CCCl]
+[N;R;CCF]
+[N;R;CCI]
 [N;R;CCN]
 [N;R;CCO]
 [N;R;CCP]
 [N;R;CCS]
+[N;R;CCSi]
 [N;R;CC]
+[N;R;CClS]
+[N;R;CFS]
+[N;R;CIS]
 [N;R;CNN]
 [N;R;CNO]
+[N;R;CNP]
 [N;R;CNS]
 [N;R;CN]
 [N;R;COO]
 [N;R;COS]
 [N;R;CO]
 [N;R;CP]
+[N;R;CSS]
 [N;R;CS]
+[N;R;CSiSi]
+[N;R;FSS]
+[N;R;NNN]
 [N;R;NNO]
 [N;R;NN]
 [N;R;NO]
+[N;R;NSS]
+[N;R;NS]
+[N;R;OS]
 [N;R;PP]
+[N;R;PS]
+[N;R;SS]
 [NH2;!R;C]
 [NH2;!R;N]
 [NH2;!R;O]
+[NH2;!R;P]
 [NH2;!R;S]
+[NH2;!R;Si]
+[NH;!R;BrC]
 [NH;!R;CC]
+[NH;!R;CCl]
 [NH;!R;CN]
 [NH;!R;CO]
 [NH;!R;CP]
 [NH;!R;CS]
+[NH;!R;CSi]
 [NH;!R;C]
+[NH;!R;ClN]
+[NH;!R;NN]
+[NH;!R;NO]
 [NH;!R;NP]
 [NH;!R;NS]
+[NH;!R;N]
+[NH;!R;OP]
 [NH;!R;OS]
+[NH;!R;PP]
+[NH;!R;P]
+[NH;!R;SS]
 [NH;!R;S]
+[NH;!R;SiSi]
 [NH;R;CC]
 [NH;R;CN]
 [NH;R;CO]
+[NH;R;CP]
 [NH;R;CS]
 [NH;R;NN]
+[NH;R;NO]
+[NH;R;NS]
+[NH;R;OS]
+[O;!R;BrC]
 [O;!R;CC]
+[O;!R;CCl]
 [O;!R;CN]
 [O;!R;CP]
 [O;!R;CS]
+[O;!R;CSi]
 [O;!R;C]
+[O;!R;ClS]
 [O;!R;NN]
+[O;!R;NP]
+[O;!R;NS]
 [O;!R;N]
+[O;!R;PP]
 [O;!R;P]
+[O;!R;SS]
 [O;!R;S]
 [O;R;CC]
 [O;R;CN]
 [O;R;CP]
 [O;R;CS]
 [O;R;NN]
+[O;R;PP]
 [OH;!R;C]
 [OH;!R;N]
 [OH;!R;P]
+[OH;!R;S]
 [P;!R;CCCO]
 [P;!R;CCC]
+[P;!R;CCNN]
+[P;!R;CCNO]
 [P;!R;CCN]
+[P;!R;CCOO]
+[P;!R;CCO]
 [P;!R;CNNN]
 [P;!R;CNNO]
+[P;!R;CNN]
+[P;!R;CNO]
 [P;!R;COOO]
+[P;!R;COO]
+[P;!R;CO]
+[P;!R;NNNN]
+[P;!R;NNNO]
+[P;!R;NNN]
 [P;!R;NNOO]
+[P;!R;NNO]
+[P;!R;NN]
 [P;!R;NOOO]
+[P;!R;NOO]
 [P;!R;OOOO]
 [P;!R;OOO]
-[P;R;CCCN]
+[P;R;CCCNN]
+[P;R;CCCO]
+[P;R;CCC]
 [P;R;CCNO]
 [P;R;CCOO]
+[P;R;CNNN]
+[P;R;CNNO]
+[P;R;CNN]
+[P;R;CNOOO]
 [P;R;COOOO]
 [P;R;COOO]
 [P;R;NNNN]
 [P;R;NNN]
+[P;R;NNOO]
 [P;R;NOOO]
 [P;R;NOO]
-[P;R;OOOOO]
+[P;R;OOOO]
 [P;R;OOO]
+[PH2;!R;C]
+[PH;!R;CCCC]
+[PH;!R;CCO]
 [PH;!R;CC]
+[PH;!R;CO]
+[PH;!R;OOO]
+[PH;R;CCCC]
+[PH;R;CC]
+[PH;R;NNOO]
+[PH;R;NOOO]
+[PH;R;OOOO]
+[PH;R;OOO]
+[S;!R;CCCN]
+[S;!R;CCCO]
+[S;!R;CCC]
 [S;!R;CCNO]
+[S;!R;CCN]
 [S;!R;CCOO]
 [S;!R;CCO]
 [S;!R;CC]
 [S;!R;CClOO]
+[S;!R;CFOO]
+[S;!R;CNN]
 [S;!R;CNOO]
 [S;!R;CN]
 [S;!R;COOO]
+[S;!R;COO]
 [S;!R;CO]
+[S;!R;CS]
+[S;!R;CSi]
 [S;!R;C]
+[S;!R;NNN]
 [S;!R;NNOO]
+[S;!R;NNO]
 [S;!R;NN]
 [S;!R;NOOO]
+[S;!R;NO]
+[S;!R;N]
 [S;!R;OOOO]
+[S;!R;OOO]
+[S;!R;S]
+[S;R;CCC]
+[S;R;CCNN]
 [S;R;CCNO]
+[S;R;CCN]
 [S;R;CCOO]
 [S;R;CCO]
 [S;R;CC]
+[S;R;CNN]
 [S;R;CNOO]
+[S;R;CNO]
+[S;R;CNS]
 [S;R;CN]
 [S;R;COOO]
+[S;R;COO]
 [S;R;CS]
+[S;R;NNNO]
 [S;R;NNN]
 [S;R;NNOO]
 [S;R;NN]
+[S;R;NOOO]
+[SH;!R;CCNO]
 [SH;!R;C]
+[SH;!R;NNO]
 [SH;!R;NOO]
+[SH;!R;N]
+[SH;!R;OOO]
 [Si;!R;CCCC]
 [Si;!R;CCCN]
+[Si;!R;CCCO]
+[Si;!R;CCCS]
+[Si;!R;CCCSi]
+[Si;!R;CCC]
+[Si;!R;CCSiSi]
+[Si;!R;CCSi]
+[Si;!R;CSiSiSi]
+[Si;!R;SSSS]
+[Si;!R;SiSiSiSi]
+[Si;!R;SiSiSi]
 [Si;R;CCCC]
+[Si;R;CCNN]
 [[C@@H];!R;BrCC]
 [[C@@H];!R;CCC]
+[[C@@H];!R;CCCl]
 [[C@@H];!R;CCF]
 [[C@@H];!R;CCN]
 [[C@@H];!R;CCO]
 [[C@@H];!R;CCP]
 [[C@@H];!R;CCS]
+[[C@@H];!R;CCSi]
 [[C@@H];!R;CClS]
 [[C@@H];!R;CFN]
 [[C@@H];!R;CFO]
+[[C@@H];!R;CFP]
 [[C@@H];!R;CFS]
 [[C@@H];!R;CNN]
 [[C@@H];!R;CNO]
 [[C@@H];!R;CNP]
 [[C@@H];!R;CNS]
+[[C@@H];!R;CNSi]
 [[C@@H];!R;COO]
 [[C@@H];!R;COP]
 [[C@@H];!R;COS]
+[[C@@H];!R;CPS]
+[[C@@H];!R;CSS]
 [[C@@H];!R;FNO]
+[[C@@H];!R;NNN]
+[[C@@H];!R;NNO]
 [[C@@H];!R;NOO]
+[[C@@H];!R;SSS]
+[[C@@H];R;BrCC]
 [[C@@H];R;CCC]
+[[C@@H];R;CCCl]
 [[C@@H];R;CCF]
 [[C@@H];R;CCN]
 [[C@@H];R;CCO]
+[[C@@H];R;CCP]
 [[C@@H];R;CCS]
+[[C@@H];R;CCSi]
+[[C@@H];R;CClN]
+[[C@@H];R;CFO]
 [[C@@H];R;CNN]
 [[C@@H];R;CNO]
+[[C@@H];R;CNP]
 [[C@@H];R;CNS]
+[[C@@H];R;CNSi]
 [[C@@H];R;COO]
+[[C@@H];R;COP]
 [[C@@H];R;COS]
+[[C@@H];R;CPS]
 [[C@@H];R;CSS]
 [[C@@H];R;NNN]
+[[C@@H];R;NNO]
 [[C@@H];R;NNS]
 [[C@@H];R;NOO]
+[[C@@H];R;NOS]
+[[C@@H];R;NSS]
+[[C@@H];R;OOO]
+[[C@@];!R;BrCCC]
 [[C@@];!R;BrCCCl]
-[[C@@];!R;BrCCI]
+[[C@@];!R;BrCCF]
+[[C@@];!R;BrCCN]
+[[C@@];!R;BrCCO]
 [[C@@];!R;BrCCS]
+[[C@@];!R;BrCClF]
 [[C@@];!R;BrCClS]
+[[C@@];!R;BrCFO]
+[[C@@];!R;BrCIS]
 [[C@@];!R;CCCC]
+[[C@@];!R;CCCCl]
 [[C@@];!R;CCCF]
 [[C@@];!R;CCCN]
 [[C@@];!R;CCCO]
 [[C@@];!R;CCCS]
+[[C@@];!R;CCCSi]
 [[C@@];!R;CCClF]
+[[C@@];!R;CCClN]
+[[C@@];!R;CCClO]
 [[C@@];!R;CCClS]
 [[C@@];!R;CCFN]
+[[C@@];!R;CCFO]
+[[C@@];!R;CCFS]
 [[C@@];!R;CCNN]
 [[C@@];!R;CCNO]
 [[C@@];!R;CCNP]
@@ -437,65 +740,116 @@
 [[C@@];!R;CClFI]
 [[C@@];!R;CClFO]
 [[C@@];!R;CClIS]
+[[C@@];!R;CFPS]
+[[C@@];!R;COPP]
 [[C@@];R;BrCCC]
+[[C@@];R;BrCCCl]
+[[C@@];R;BrCCF]
 [[C@@];R;BrCCN]
 [[C@@];R;BrCCO]
+[[C@@];R;BrCCS]
 [[C@@];R;CCCC]
 [[C@@];R;CCCCl]
 [[C@@];R;CCCF]
+[[C@@];R;CCCI]
 [[C@@];R;CCCN]
 [[C@@];R;CCCO]
+[[C@@];R;CCCP]
 [[C@@];R;CCCS]
+[[C@@];R;CCCSi]
 [[C@@];R;CCClF]
-[[C@@];R;CCClN]
+[[C@@];R;CCClO]
+[[C@@];R;CCClS]
+[[C@@];R;CCClSi]
 [[C@@];R;CCFN]
+[[C@@];R;CCFO]
+[[C@@];R;CCFS]
 [[C@@];R;CCNN]
 [[C@@];R;CCNO]
 [[C@@];R;CCNS]
 [[C@@];R;CCOO]
 [[C@@];R;CCOP]
 [[C@@];R;CCOS]
+[[C@@];R;CCOSi]
+[[C@@];R;CCSS]
 [[C@@];R;CCSSi]
-[[C@@];R;CFOO]
+[[C@@];R;CINO]
 [[C@@];R;CNNO]
+[[C@@];R;CNNS]
 [[C@@];R;CNOO]
+[[C@@];R;CNOS]
+[[C@@];R;CNSS]
+[[C@@];R;COOO]
+[[C@@];R;COOS]
+[[C@@];R;COSS]
+[[C@@];R;NNNO]
+[[C@@];R;NNNS]
+[[C@@];R;NNOS]
 [[C@@];R;NNSS]
+[[C@@];R;OOOS]
 [[C@H];!R;BrCC]
 [[C@H];!R;CCC]
+[[C@H];!R;CCCl]
 [[C@H];!R;CCF]
 [[C@H];!R;CCN]
 [[C@H];!R;CCO]
 [[C@H];!R;CCP]
 [[C@H];!R;CCS]
+[[C@H];!R;CCSi]
 [[C@H];!R;CClS]
 [[C@H];!R;CFN]
+[[C@H];!R;CFO]
+[[C@H];!R;CFS]
 [[C@H];!R;CNN]
 [[C@H];!R;CNO]
 [[C@H];!R;CNP]
 [[C@H];!R;CNS]
+[[C@H];!R;CNSi]
 [[C@H];!R;COO]
 [[C@H];!R;COP]
 [[C@H];!R;COS]
+[[C@H];!R;COSi]
+[[C@H];!R;CSS]
+[[C@H];!R;CSSi]
 [[C@H];!R;FNO]
+[[C@H];!R;NNN]
+[[C@H];!R;NOO]
 [[C@H];R;BrCC]
 [[C@H];R;CCC]
+[[C@H];R;CCCl]
 [[C@H];R;CCF]
+[[C@H];R;CCI]
 [[C@H];R;CCN]
 [[C@H];R;CCO]
 [[C@H];R;CCP]
 [[C@H];R;CCS]
+[[C@H];R;CCSi]
+[[C@H];R;CFO]
 [[C@H];R;CNN]
 [[C@H];R;CNO]
+[[C@H];R;CNP]
 [[C@H];R;CNS]
+[[C@H];R;CNSi]
 [[C@H];R;COO]
+[[C@H];R;COP]
 [[C@H];R;COS]
+[[C@H];R;CPS]
+[[C@H];R;CSS]
+[[C@H];R;NNN]
 [[C@H];R;NNO]
 [[C@H];R;NNS]
 [[C@H];R;NOO]
+[[C@H];R;NOS]
+[[C@H];R;NSS]
 [[C@H];R;OOO]
+[[C@];!R;BrCCC]
+[[C@];!R;BrCCCl]
 [[C@];!R;BrCCF]
+[[C@];!R;BrCCO]
 [[C@];!R;BrCCS]
+[[C@];!R;BrCClF]
 [[C@];!R;BrCClS]
+[[C@];!R;BrCFO]
 [[C@];!R;BrCIS]
 [[C@];!R;CCCC]
 [[C@];!R;CCCCl]
@@ -503,128 +857,198 @@
 [[C@];!R;CCCN]
 [[C@];!R;CCCO]
 [[C@];!R;CCCS]
+[[C@];!R;CCCSi]
 [[C@];!R;CCClF]
+[[C@];!R;CCClN]
 [[C@];!R;CCClO]
 [[C@];!R;CCClS]
 [[C@];!R;CCFN]
 [[C@];!R;CCFO]
+[[C@];!R;CCFS]
 [[C@];!R;CCNN]
 [[C@];!R;CCNO]
+[[C@];!R;CCNP]
+[[C@];!R;CCNS]
+[[C@];!R;CCOO]
+[[C@];!R;CCOP]
 [[C@];!R;CClFO]
+[[C@];!R;CClFS]
 [[C@];!R;CClIS]
+[[C@];!R;CFPS]
+[[C@];!R;COPP]
 [[C@];R;BrCCC]
 [[C@];R;BrCCCl]
+[[C@];R;BrCCF]
+[[C@];R;BrCCN]
+[[C@];R;BrCCO]
 [[C@];R;CCCC]
 [[C@];R;CCCCl]
 [[C@];R;CCCF]
 [[C@];R;CCCI]
 [[C@];R;CCCN]
 [[C@];R;CCCO]
+[[C@];R;CCCP]
 [[C@];R;CCCS]
+[[C@];R;CCCSi]
 [[C@];R;CCClF]
+[[C@];R;CCClN]
+[[C@];R;CCClO]
+[[C@];R;CCClP]
+[[C@];R;CCClS]
 [[C@];R;CCFN]
+[[C@];R;CCFO]
+[[C@];R;CCFS]
 [[C@];R;CCNN]
 [[C@];R;CCNO]
+[[C@];R;CCNP]
 [[C@];R;CCNS]
+[[C@];R;CCNSi]
 [[C@];R;CCOO]
 [[C@];R;CCOP]
+[[C@];R;CCOS]
 [[C@];R;CCOSi]
+[[C@];R;CCSS]
+[[C@];R;CCSSi]
+[[C@];R;CINO]
 [[C@];R;CNNO]
 [[C@];R;CNNS]
 [[C@];R;CNOO]
+[[C@];R;CNOS]
+[[C@];R;COOO]
+[[C@];R;COOS]
+[[C@];R;NNNO]
 [[C@];R;NNNS]
+[[C@];R;NNOS]
 [[C@];R;NNSS]
+[[C@];R;OOOS]
+[[N+];!R;CCCC]
 [[N+];!R;CCC]
+[[N+];!R;CCO]
+[[N+];!R;CCS]
 [[N+];!R;CC]
+[[N+];!R;CNO]
 [[N+];!R;CN]
 [[N+];!R;COO]
+[[N+];!R;COS]
+[[N+];!R;NNO]
 [[N+];!R;NN]
 [[N+];!R;NOO]
 [[N+];!R;OOO]
 [[N+];R;CCC]
 [[N+];R;CCN]
 [[N+];R;CCO]
+[[N+];R;CCS]
+[[N+];R;CNN]
+[[N+];R;CNO]
+[[N+];R;COO]
 [[N+];R;NNO]
 [[N+];R;NOO]
-[[N-];!R;CC]
 [[N-];!R;CN]
-[[N-];!R;CO]
-[[N-];!R;CS]
+[[N-];!R;NN]
+[[N-];!R;NO]
 [[N-];!R;NS]
 [[N-];!R;N]
-[[N-];R;CC]
 [[N-];R;CN]
-[[N-];R;CO]
-[[N-];R;CS]
-[[NH+];!R;CCC]
-[[NH+];!R;CC]
+[[N@@];R;CCC]
+[[N@];R;CCC]
 [[NH+];!R;CN]
-[[NH+];!R;CO]
-[[NH+];!R;CP]
-[[NH+];R;CCC]
-[[NH+];R;CC]
 [[NH+];R;CN]
-[[NH+];R;CO]
-[[NH2+];!R;CC]
-[[NH2+];!R;CN]
-[[NH2+];!R;C]
-[[NH2+];R;CC]
-[[NH2+];R;CN]
-[[NH3+];!R;C]
-[[NH3+];!R;N]
 [[O+];R;CN]
-[[O-];!R;C]
 [[O-];!R;N]
-[[O-];!R;P]
-[[O-];!R;S]
+[[P@@H];!R;COO]
+[[P@@H];!R;OOO]
+[[P@@H];R;CCO]
+[[P@@H];R;COO]
+[[P@@H];R;NNO]
 [[P@@];!R;CCCO]
 [[P@@];!R;CCNN]
 [[P@@];!R;CCNO]
 [[P@@];!R;CCOO]
+[[P@@];!R;CNNO]
+[[P@@];!R;CNN]
 [[P@@];!R;CNOO]
 [[P@@];!R;COOO]
+[[P@@];!R;NNOO]
+[[P@@];!R;NOOO]
+[[P@@];!R;OOOO]
 [[P@@];R;CCCO]
+[[P@@];R;CCC]
+[[P@@];R;CCNO]
 [[P@@];R;CCOO]
+[[P@@];R;CNNN]
+[[P@@];R;CNNO]
+[[P@@];R;CNOO]
+[[P@@];R;COOO]
+[[P@@];R;NNNN]
+[[P@@];R;NNOO]
 [[P@@];R;NOOO]
 [[P@@];R;OOOO]
+[[P@H];!R;CCO]
+[[P@H];!R;COO]
 [[P@H];!R;OOO]
+[[P@H];R;COO]
+[[P@H];R;NNO]
+[[P@];!R;CCCO]
 [[P@];!R;CCNN]
 [[P@];!R;CCNO]
 [[P@];!R;CCOO]
+[[P@];!R;CNNO]
+[[P@];!R;CNN]
 [[P@];!R;CNOO]
 [[P@];!R;COOO]
-[[P@];!R;NNOO]
 [[P@];!R;NOOO]
+[[P@];!R;OOOO]
 [[P@];R;CCCO]
+[[P@];R;CCC]
+[[P@];R;CCNO]
+[[P@];R;CCOO]
+[[P@];R;CNNN]
 [[P@];R;CNNO]
-[[PH+];!R;CCC]
-[[PH+];!R;CCN]
-[[S+];!R;CCC]
-[[S-];!R;C]
+[[P@];R;CNOO]
+[[P@];R;COOO]
+[[P@];R;NNNN]
+[[P@];R;NNOO]
+[[P@];R;NOOO]
+[[P@];R;OOOO]
+[[S+];!R;CC]
 [[S@@];!R;CCNO]
 [[S@@];!R;CCN]
 [[S@@];!R;CCO]
 [[S@@];!R;CNNO]
+[[S@@];!R;CNN]
 [[S@@];!R;CNOO]
 [[S@@];!R;CNO]
+[[S@@];!R;COOS]
 [[S@@];!R;COO]
+[[S@@];!R;NNO]
+[[S@@];!R;NOO]
 [[S@@];R;CCNO]
 [[S@@];R;CCO]
+[[S@@];R;CNO]
+[[S@@];R;COO]
+[[S@@];R;NNO]
 [[S@];!R;CCNO]
 [[S@];!R;CCN]
 [[S@];!R;CCO]
 [[S@];!R;CNNO]
+[[S@];!R;CNN]
 [[S@];!R;CNOO]
 [[S@];!R;CNO]
+[[S@];!R;COOS]
+[[S@];!R;COO]
+[[S@];!R;NNO]
 [[S@];!R;NOO]
 [[S@];R;CCNO]
+[[S@];R;CCN]
 [[S@];R;CCO]
-[[[N@@H]+];!R;CCC]
-[[[N@@H]+];R;CCC]
-[[[N@@H]+];R;CCN]
-[[[N@H]+];!R;CCC]
-[[[N@H]+];R;CCC]
+[[S@];R;CNN]
+[[S@];R;CNO]
+[[S@];R;COO]
+[[S@];R;NNO]
+[[S@];R;NOO]
+[[[S@]+];!R;CCC]
 [[n+];R;CCC]
+[[n+];R;CCF]
 [[n+];R;CCN]
 [[n+];R;CCO]
 [[n+];R;CCS]
@@ -632,19 +1056,18 @@
 [[n+];R;CNO]
 [[n+];R;COO]
 [[n+];R;NNN]
-[[n-];R;CC]
+[[n+];R;NOO]
 [[n-];R;CN]
-[[n-];R;CO]
-[[n-];R;CS]
 [[n-];R;NN]
 [[n-];R;NO]
-[[n-];R;NS]
-[[nH+];R;CC]
 [[nH+];R;CN]
 [[o+];R;CC]
 [[o+];R;CN]
+[[s+];R;CCC]
 [[s+];R;CC]
 [[s+];R;CN]
+[[s+];R;CS]
+[[s+];R;NS]
 [c;R;BrCC]
 [c;R;BrCN]
 [c;R;BrCO]
@@ -678,7 +1101,10 @@
 [c;R;COO]
 [c;R;COP]
 [c;R;COS]
+[c;R;COSi]
+[c;R;CPS]
 [c;R;CSS]
+[c;R;CSSi]
 [c;R;ClNN]
 [c;R;ClNO]
 [c;R;ClNS]
@@ -690,9 +1116,13 @@
 [c;R;NNO]
 [c;R;NNP]
 [c;R;NNS]
+[c;R;NNSi]
 [c;R;NOO]
 [c;R;NOS]
+[c;R;NOSi]
+[c;R;NPS]
 [c;R;NSS]
+[c;R;NSSi]
 [c;R;OOO]
 [c;R;OOS]
 [c;R;OSS]
@@ -704,8 +1134,10 @@
 [cH;R;NN]
 [cH;R;NO]
 [cH;R;NS]
+[n;R;BrCC]
 [n;R;BrCN]
 [n;R;CCC]
+[n;R;CCCl]
 [n;R;CCF]
 [n;R;CCN]
 [n;R;CCO]
@@ -715,10 +1147,13 @@
 [n;R;CC]
 [n;R;CNN]
 [n;R;CNO]
+[n;R;CNP]
 [n;R;CNS]
 [n;R;CN]
+[n;R;COS]
 [n;R;CO]
 [n;R;CS]
+[n;R;NNN]
 [n;R;NN]
 [n;R;NO]
 [n;R;NS]
@@ -727,12 +1162,18 @@
 [nH;R;CO]
 [nH;R;CS]
 [nH;R;NN]
+[nH;R;NS]
 [o;R;CC]
 [o;R;CN]
+[o;R;CS]
 [o;R;NN]
+[p;R;CCC]
+[p;R;CCCl]
 [p;R;CC]
 [s;R;CC]
 [s;R;CN]
+[s;R;CO]
 [s;R;CS]
 [s;R;NN]
+[s;R;NS]
 \