#2237 - Save multi reactions (pathway, single, edge cases) to RDF #4667
GitHub Actions / ubuntu-latest-x86_64-dotnet_test_report
failed
Sep 18, 2024 in 0s
275 tests run, 271 passed, 0 skipped, 4 failed.
Annotations
Check failure on line 1 in api/c/tests/unit/tests/formats.cpp
github-actions / ubuntu-latest-x86_64-dotnet_test_report
formats.ket_retrosynthetic_arrow
[FAILED]
Raw output
Diff:
- ket_retro_arrow_and_simple_arrow_2000.rxn:SUCCEED
+ ket_retro_arrow_and_simple_arrow_2000.rxn:FAILED
- output format: RXN 3000
+ ---
- ket_retro_arrow_and_simple_arrow_3000.rxn:SUCCEED
- output format: SMILES
+ +++
- ket_retro_arrow_and_simple_arrow.smi:SUCCEED
- output format: SMARTS
+ @@ -2,17 +2,19 @@
- ket_retro_arrow_and_simple_arrow.smarts:SUCCEED
- output format: CML
+
- ket_retro_arrow_and_simple_arrow.cml:SUCCEED
+ -INDIGO- 0100000000
+
+ - 1 2
+ + 0 2
+ $MOL
+
+ -INDIGO-01000000002D
+
+ - 3 2 0 0 0 0 0 0 0 0999 V2000
+ - 12.6749 -5.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 13.5409 -6.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 14.4070 -5.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ + 4 3 0 0 0 0 0 0 0 0999 V2000
+ + 7.9339 -6.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.9339 -5.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.0679 -5.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 8.7999 -5.3700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ + 2 4 1 0 0 0 0
+ M END
+ $MOL
+
+ @@ -30,16 +32,3 @@
+ 3 2 1 0 0 0 0
+ 2 1 1 0 0 0 0
+ M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 4 3 0 0 0 0 0 0 0 0999 V2000
+ - 7.9339 -6.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.9339 -5.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.0679 -5.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 8.7999 -5.3700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ - 2 4 1 0 0 0 0
+ -M END
+ output format: RXN 3000
+ ket_retro_arrow_and_simple_arrow_3000.rxn:FAILED
+ ---
+ +++
+ @@ -2,22 +2,24 @@
+
+ -INDIGO- 0100000000
+
+ -M V30 COUNTS 1 2
+ +M V30 COUNTS 0 2
+ M V30 BEGIN REACTANT
+ +M V30 END REACTANT
+ +M V30 BEGIN PRODUCT
+ M V30 BEGIN CTAB
+ -M V30 COUNTS 3 2 0 0 0
+ +M V30 COUNTS 4 3 0 0 0
+ M V30 BEGIN ATOM
+ -M V30 1 O 12.6749 -5.87002 0.0 0
+ -M V30 2 C 13.5409 -6.37002 0.0 0
+ -M V30 3 O 14.407 -5.87002 0.0 0
+ +M V30 1 C 7.93391 -6.87002 0.0 0
+ +M V30 2 C 7.93391 -5.87002 0.0 0
+ +M V30 3 C 7.06788 -5.37003 0.0 0
+ +M V30 4 N 8.79993 -5.37003 0.0 0
+ M V30 END ATOM
+ M V30 BEGIN BOND
+ M V30 1 1 1 2
+ M V30 2 1 2 3
+ +M V30 3 1 2 4
+ M V30 END BOND
+ M V30 END CTAB
+ -M V30 END REACTANT
+ -M V30 BEGIN PRODUCT
+ M V30 BEGIN CTAB
+ M V30 COUNTS 5 5 0 0 0
+ M V30 BEGIN ATOM
+ @@ -35,19 +37,5 @@
+ M V30 5 1 2 1
+ M V30 END BOND
+ M V30 END CTAB
+ -M V30 BEGIN CTAB
+ -M V30 COUNTS 4 3 0 0 0
+ -M V30 BEGIN ATOM
+ -M V30 1 C 7.93391 -6.87002 0.0 0
+ -M V30 2 C 7.93391 -5.87002 0.0 0
+ -M V30 3 C 7.06788 -5.37003 0.0 0
+ -M V30 4 N 8.79993 -5.37003 0.0 0
+ -M V30 END ATOM
+ -M V30 BEGIN BOND
+ -M V30 1 1 1 2
+ -M V30 2 1 2 3
+ -M V30 3 1 2 4
+ -M V30 END BOND
+ -M V30 END CTAB
+ M V30 END PRODUCT
+ M END
+ output format: SMILES
+ ket_retro_arrow_and_simple_arrow.smi:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ -OCO>>CC(N)C.C1CCCC1
+ +>>CC(N)C.C1CCCC1
+ output format: SMARTS
+ ket_retro_arrow_and_simple_arrow.smarts:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ -[#8]-[#6]-[#8]>>[#6]1-[#6]-[#6]-[#6]-[#6]-1.[#6]-[#6](-[#7])-[#6]
+ +>>[#6]-[#6](-[#7])-[#6].[#6]1-[#6]-[#6]-[#6]-[#6]-1
+ output format: CML
+ ket_retro_arrow_and_simple_arrow.cml:FAILED
+ ---
+ +++
+ @@ -1,36 +1,5 @@
+ <?xml version="1.0" ?>
+ <cml>
+ <reaction>
+ -<reactantList>
+ -<molecule>
+ - <atomArray>
+ - <atom id="a0" elementType="O" x2="12.6749" y2="-5.87002"/>
+ - <atom id="a1" elementType="C" x2="13.5409" y2="-6.37002"/>
+ - <atom id="a2" elementType="O" x2="14.407" y2="-5.87002"/>
+ - </atomArray>
+ - <bondArray>
+ - <bond atomRefs2="a0 a1" order="1"/>
+ - <bond atomRefs2="a1 a2" order="1"/>
+ - </bondArray>
+ -</molecule>
+ -</reactantList>
+ -<productList>
+ -<molecule>
+ - <atomArray>
+ - <atom id="a0" elementType="C" x2="20.5624" y2="-5.20058"/>
+ - <atom id="a1" elementType="C" x2="21.3714" y2="-5.78838"/>
+ - <atom id="a2" elementType="C" x2="21.0624" y2="-6.73946"/>
+ - <atom id="a3" elementType="C" x2="20.0624" y2="-6.73946"/>
+ - <atom id="a4" elementType="C" x2="19.7535" y2="-5.78838"/>
+ - </atomArray>
+ - <bondArray>
+ - <bond atomRefs2="a0 a4" order="1"/>
+ - <bond atomRefs2="a4 a3" order="1"/>
+ - <bond atomRefs2="a3 a2" order="1"/>
+ - <bond atomRefs2="a2 a1" order="1"/>
+ - <bond atomRefs2="a1 a0" order="1"/>
+ - </bondArray>
+ -</molecule>
+ -</productList>
+ </reaction>
+ </cml>
- ket_two_retro_arrows_2000.rxn:SUCCEED
+ ket_two_retro_arrows_2000.rxn:FAILED
- output format: RXN 3000
+ ---
- ket_two_retro_arrows_3000.rxn:SUCCEED
- output format: SMILES
+ +++
- ket_two_retro_arrows.smi:SUCCEED
- output format: SMARTS
+ @@ -2,7 +2,7 @@
- ket_two_retro_arrows.smarts:SUCCEED
- output format: CML
+
- ket_two_retro_arrows.cml:SUCCEED
+ -INDIGO- 0100000000
+
+ - 1 2
+ + 1 1
+ $MOL
+
+ -INDIGO-01000000002D
+ @@ -32,14 +32,3 @@
+ 2 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 3 2 0 0 0 0 0 0 0 0999 V2000
+ - 12.2703 -9.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 13.1363 -9.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 14.0023 -9.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ -M END
+ output format: RXN 3000
+ ket_two_retro_arrows_3000.rxn:FAILED
+ ---
+ +++
+ @@ -2,7 +2,7 @@
+
+ -INDIGO- 0100000000
+
+ -M V30 COUNTS 1 2
+ +M V30 COUNTS 1 1
+ M V30 BEGIN REACTANT
+ M V30 BEGIN CTAB
+ M V30 COUNTS 5 5 0 0 0
+ @@ -37,17 +37,5 @@
+ M V30 3 1 2 4
+ M V30 END BOND
+ M V30 END CTAB
+ -M V30 BEGIN CTAB
+ -M V30 COUNTS 3 2 0 0 0
+ -M V30 BEGIN ATOM
+ -M V30 1 O 12.2703 -9.31472 0.0 0
+ -M V30 2 C 13.1363 -9.81472 0.0 0
+ -M V30 3 O 14.0023 -9.31472 0.0 0
+ -M V30 END ATOM
+ -M V30 BEGIN BOND
+ -M V30 1 1 1 2
+ -M V30 2 1 2 3
+ -M V30 END BOND
+ -M V30 END CTAB
+ M V30 END PRODUCT
+ M END
+ output format: SMILES
+ ket_two_retro_arrows.smi:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ -C1CCCC1>>CC(N)C.OCO
+ +C1CCCC1>>CC(N)C
+ output format: SMARTS
+ ket_two_retro_arrows.smarts:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ -[#6]1-[#6]-[#6]-[#6]-[#6]-1>>[#6]-[#6](-[#7])-[#6].[#8]-[#6]-[#8]
+ +[#6]1-[#6]-[#6]-[#6]-[#6]-1>>[#6]-[#6](-[#7])-[#6]
+ output format: CML
+ ket_two_retro_arrows.cml:FAILED
+ ---
+ +++
+ @@ -33,17 +33,6 @@
+ <bond atomRefs2="a1 a3" order="1"/>
+ </bondArray>
+ </molecule>
+ -<molecule>
+ - <atomArray>
+ - <atom id="a0" elementType="O" x2="12.2703" y2="-9.31472"/>
+ - <atom id="a1" elementType="C" x2="13.1363" y2="-9.81472"/>
+ - <atom id="a2" elementType="O" x2="14.0023" y2="-9.31472"/>
+ - </atomArray>
+ - <bondArray>
+ - <bond atomRefs2="a0 a1" order="1"/>
+ - <bond atomRefs2="a1 a2" order="1"/>
+ - </bondArray>
+ -</molecule>
+ </productList>
+ </reaction>
+ </cml>
- ket_simple_arrow_retro_arrow_sum_of_products_2000.rxn:SUCCEED
+ ket_simple_arrow_retro_arrow_sum_of_products_2000.rxn:FAILED
- output format: RXN 3000
+ ---
- ket_simple_arrow_retro_arrow_sum_of_products_3000.rxn:SUCCEED
- output format: SMILES
+ +++
- ket_simple_arrow_retro_arrow_sum_of_products.smi:SUCCEED
- output format: SMARTS
+ @@ -2,7 +2,31 @@
- ket_simple_arrow_retro_arrow_sum_of_products.smarts:SUCCEED
- output format: CML
+
- ket_simple_arrow_retro_arrow_sum_of_products.cml:SUCCEED
+ -INDIGO- 0100000000
+
+ - 3 1
+ + 1 3
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 4 3 0 0 0 0 0 0 0 0999 V2000
+ + 10.1817 -8.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 10.1817 -7.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 9.3157 -7.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 11.0478 -7.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 2 1 0 0 0 0
+ + 2 3 1 0 0 0 0
+ + 2 4 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 3 2 0 0 0 0 0 0 0 0999 V2000
+ + 14.9228 -7.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ + 15.7888 -8.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 16.6548 -7.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 2 1 0 0 0 0
+ + 2 3 1 0 0 0 0
+ +M END
+ $MOL
+
+ -INDIGO-01000000002D
+ @@ -35,27 +59,3 @@
+ 2 3 2 0 0 0 0
+ 3 1 1 0 0 0 0
+ M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 4 3 0 0 0 0 0 0 0 0999 V2000
+ - 10.1817 -8.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 10.1817 -7.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 9.3157 -7.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 11.0478 -7.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ - 2 4 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 3 2 0 0 0 0 0 0 0 0999 V2000
+ - 14.9228 -7.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 15.7888 -8.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 16.6548 -7.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ -M END
+ output format: RXN 3000
+ ket_simple_arrow_retro_arrow_sum_of_products_3000.rxn:FAILED
+ ---
+ +++
+ @@ -2,8 +2,36 @@
+
+ -INDIGO- 0100000000
+
+ -M V30 COUNTS 3 1
+ +M V30 COUNTS 1 3
+ M V30 BEGIN REACTANT
+ +M V30 BEGIN CTAB
+ +M V30 COUNTS 4 3 0 0 0
+ +M V30 BEGIN ATOM
+ +M V30 1 C 10.1817 -8.81398 0.0 0
+ +M V30 2 C 10.1817 -7.81398 0.0 0
+ +M V30 3 C 9.3157 -7.31398 0.0 0
+ +M V30 4 N 11.0478 -7.31398 0.0 0
+ +M V30 END ATOM
+ +M V30 BEGIN BOND
+ +M V30 1 1 1 2
+ +M V30 2 1 2 3
+ +M V30 3 1 2 4
+ +M V30 END BOND
+ +M V30 END CTAB
+ +M V30 END REACTANT
+ +M V30 BEGIN PRODUCT
+ +M V30 BEGIN CTAB
+ +M V30 COUNTS 3 2 0 0 0
+ +M V30 BEGIN ATOM
+ +M V30 1 O 14.9228 -7.81398 0.0 0
+ +M V30 2 C 15.7888 -8.31398 0.0 0
+ +M V30 3 O 16.6548 -7.81398 0.0 0
+ +M V30 END ATOM
+ +M V30 BEGIN BOND
+ +M V30 1 1 1 2
+ +M V30 2 1 2 3
+ +M V30 END BOND
+ +M V30 END CTAB
+ M V30 BEGIN CTAB
+ M V30 COUNTS 5 5 0 0 0
+ M V30 BEGIN ATOM
+ @@ -38,33 +66,5 @@
+ M V30 5 1 3 1
+ M V30 END BOND
+ M V30 END CTAB
+ -M V30 BEGIN CTAB
+ -M V30 COUNTS 4 3 0 0 0
+ -M V30 BEGIN ATOM
+ -M V30 1 C 10.1817 -8.81398 0.0 0
+ -M V30 2 C 10.1817 -7.81398 0.0 0
+ -M V30 3 C 9.3157 -7.31398 0.0 0
+ -M V30 4 N 11.0478 -7.31398 0.0 0
+ -M V30 END ATOM
+ -M V30 BEGIN BOND
+ -M V30 1 1 1 2
+ -M V30 2 1 2 3
+ -M V30 3 1 2 4
+ -M V30 END BOND
+ -M V30 END CTAB
+ -M V30 END REACTANT
+ -M V30 BEGIN PRODUCT
+ -M V30 BEGIN CTAB
+ -M V30 COUNTS 3 2 0 0 0
+ -M V30 BEGIN ATOM
+ -M V30 1 O 14.9228 -7.81398 0.0 0
+ -M V30 2 C 15.7888 -8.31398 0.0 0
+ -M V30 3 O 16.6548 -7.81398 0.0 0
+ -M V30 END ATOM
+ -M V30 BEGIN BOND
+ -M V30 1 1 1 2
+ -M V30 2 1 2 3
+ -M V30 END BOND
+ -M V30 END CTAB
+ M V30 END PRODUCT
+ M END
+ output format: SMILES
+ ket_simple_arrow_retro_arrow_sum_of_products.smi:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ -C1CCCC1.C1C=CC=C1.CC(N)C>>OCO
+ +CC(N)C>>C1CCCC1.C1C=CC=C1.OCO
+ output format: SMARTS
+ ket_simple_arrow_retro_arrow_sum_of_products.smarts:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ -[#6]1-[#6]-[#6]-[#6]-[#6]-1.[#6]1-[#6]=[#6]-[#6]=[#6]-1.[#6]-[#6](-[#7])-[#6]>>[#8]-[#6]-[#8]
+ +[#6]-[#6](-[#7])-[#6]>>[#8]-[#6]-[#8].[#6]1-[#6]-[#6]-[#6]-[#6]-1.[#6]1-[#6]=[#6]-[#6]=[#6]-1
+ output format: CML
+ ket_simple_arrow_retro_arrow_sum_of_products.cml:FAILED
+ ---
+ +++
+ @@ -2,42 +2,6 @@
+ <cml>
+ <reaction>
+ <reactantList>
+ -<molecule>
+ - <atomArray>
+ - <atom id="a0" elementType="C" x2="22.8103" y2="-7.14454"/>
+ - <atom id="a1" elementType="C" x2="23.6193" y2="-7.73233"/>
+ - <atom id="a2" elementType="C" x2="23.3103" y2="-8.68342"/>
+ - <atom id="a3" elementType="C" x2="22.3103" y2="-8.68342"/>
+ - <atom id="a4" elementType="C" x2="22.0013" y2="-7.73233"/>
+ - </atomArray>
+ - <bondArray>
+ - <bond atomRefs2="a0 a4" order="1"/>
+ - <bond atomRefs2="a4 a3" order="1"/>
+ - <bond atomRefs2="a3 a2" order="1"/>
+ - <bond atomRefs2="a2 a1" order="1"/>
+ - <bond atomRefs2="a1 a0" order="1"/>
+ - </bondArray>
+ -</molecule>
+ -<molecule>
+ - <atomArray>
+ - <atom id="a0" elementType="C" x2="26.2603" y2="-7.14393"/>
+ - <atom id="a1" elementType="C" x2="26.7607" y2="-8.68402"/>
+ - <atom id="a2" elementType="C" x2="27.0699" y2="-7.73779"/>
+ - <atom id="a3" elementType="C" x2="25.7599" y2="-8.68402"/>
+ - <atom id="a4" elementType="C" x2="25.4506" y2="-7.73779"/>
+ - </atomArray>
+ - <bondArray>
+ - <bond atomRefs2="a0 a4" order="1"/>
+ - <bond atomRefs2="a4 a3" order="2">
+ - <bondStereo atomRefs4="a0 a4 a3 a1">C</bondStereo>
+ - </bond>
+ - <bond atomRefs2="a3 a1" order="1"/>
+ - <bond atomRefs2="a1 a2" order="2">
+ - <bondStereo atomRefs4="a3 a1 a2 a0">C</bondStereo>
+ - </bond>
+ - <bond atomRefs2="a2 a0" order="1"/>
+ - </bondArray>
+ -</molecule>
+ <molecule>
+ <atomArray>
+ <atom id="a0" elementType="C" x2="10.1817" y2="-8.81398"/>
Check failure on line 1 in api/c/tests/unit/tests/formats.cpp
github-actions / ubuntu-latest-x86_64-dotnet_test_report
formats.ket_to_rdf
[FAILED]
Raw output
Diff:
- pathway1.rdf:SUCCEED
+ pathway1.rdf:FAILED
- pathway10.rdf:SUCCEED
+ ---
- pathway2.rdf:SUCCEED
- pathway3.rdf:SUCCEED
+ +++
+ @@ -7,23 +7,7 @@
+
+ -INDIGO- 0100000000
+
+ - 2 1
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 5 5 0 0 0 0 0 0 0 0999 V2000
+ - 0.9206 13.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.4210 12.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.7303 13.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.4203 12.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.1109 13.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 5 1 0 0 0 0
+ - 5 4 2 0 0 0 0
+ - 4 2 1 0 0 0 0
+ - 2 3 2 0 0 0 0
+ - 3 1 1 0 0 0 0
+ -M END
+ + 4 2
+ $MOL
+
+ -INDIGO-01000000002D
+ @@ -46,47 +30,37 @@
+
+ -INDIGO-01000000002D
+
+ - 7 7 0 0 0 0 0 0 0 0999 V2000
+ - 5.7891 11.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 5.7891 10.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.6551 9.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.5212 10.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.5212 11.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.6551 11.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 8.3872 11.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6 1 1 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ - 3 4 1 0 0 0 0
+ - 4 5 1 0 0 0 0
+ - 5 6 1 0 0 0 0
+ - 5 7 1 0 0 0 0
+ + 5 5 0 0 0 0 0 0 0 0999 V2000
+ + 0.9206 13.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.4210 12.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.7303 13.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.4203 12.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.1109 13.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 5 1 0 0 0 0
+ + 5 4 2 0 0 0 0
+ + 4 2 1 0 0 0 0
+ + 2 3 2 0 0 0 0
+ + 3 1 1 0 0 0 0
+ M END
+ -$RFMT
+ -$RXN
+ -
+ - -INDIGO- 0100000000
+ -
+ - 3 1
+ $MOL
+
+ -INDIGO-01000000002D
+
+ 7 7 0 0 0 0 0 0 0 0999 V2000
+ - 5.7891 11.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 5.7891 10.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.6551 9.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.5212 10.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.5212 11.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.6551 11.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 8.3872 11.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6 1 1 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ - 3 4 1 0 0 0 0
+ - 4 5 1 0 0 0 0
+ - 5 6 1 0 0 0 0
+ - 5 7 1 0 0 0 0
+ + 7.3872 1.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.8876 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 8.1968 0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.8868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.5775 0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.3872 2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 8.3872 2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 5 1 0 0 0 0
+ + 5 4 2 0 0 0 0
+ + 4 2 1 0 0 0 0
+ + 2 3 2 0 0 0 0
+ + 3 1 1 0 0 0 0
+ + 1 6 2 0 0 0 0
+ + 6 7 1 0 0 0 0
+ M END
+ $MOL
+
+ @@ -114,26 +88,6 @@
+
+ -INDIGO-01000000002D
+
+ - 7 7 0 0 0 0 0 0 0 0999 V2000
+ - 7.3872 1.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.8876 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 8.1968 0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.8868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.5775 0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.3872 2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 8.3872 2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 5 1 0 0 0 0
+ - 5 4 2 0 0 0 0
+ - 4 2 1 0 0 0 0
+ - 2 3 2 0 0 0 0
+ - 3 1 1 0 0 0 0
+ - 1 6 2 0 0 0 0
+ - 6 7 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ 9 9 0 0 0 0 0 0 0 0999 V2000
+ 12.7532 6.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.4835 6.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ @@ -154,3 +108,23 @@
+ 6 8 2 0 0 0 0
+ 4 9 1 0 0 0 0
+ M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 7 7 0 0 0 0 0 0 0 0999 V2000
+ + 5.7891 11.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.7891 10.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.6551 9.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.5212 10.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.5212 11.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.6551 11.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 8.3872 11.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6 1 1 0 0 0 0
+ + 1 2 1 0 0 0 0
+ + 2 3 1 0 0 0 0
+ + 3 4 1 0 0 0 0
+ + 4 5 1 0 0 0 0
+ + 5 6 1 0 0 0 0
+ + 5 7 1 0 0 0 0
+ +M END
+ pathway10.rdf:FAILED
+ ---
+ +++
+ @@ -124,24 +124,6 @@
+
+ -INDIGO-01000000002D
+
+ - 6 6 0 0 0 0 0 0 0 0999 V2000
+ - 6.0401 3.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.5405 1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.8497 2.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 5.5397 1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 5.2303 2.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.0401 4.2629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 5 1 0 0 0 0
+ - 5 4 2 0 0 0 0
+ - 4 2 1 0 0 0 0
+ - 2 3 2 0 0 0 0
+ - 3 1 1 0 0 0 0
+ - 1 6 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ 5 5 0 0 0 0 0 0 0 0999 V2000
+ 7.8745 10.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8708 11.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ @@ -184,3 +166,21 @@
+ 9 3 1 6 0 0 0
+ 10 4 1 6 0 0 0
+ M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 6 6 0 0 0 0 0 0 0 0999 V2000
+ + 6.0401 3.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.5405 1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.8497 2.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.5397 1.7228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.2303 2.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.0401 4.2629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 5 1 0 0 0 0
+ + 5 4 2 0 0 0 0
+ + 4 2 1 0 0 0 0
+ + 2 3 2 0 0 0 0
+ + 3 1 1 0 0 0 0
+ + 1 6 1 0 0 0 0
+ +M END
+ pathway2.rdf:FAILED
+ ---
+ +++
+ @@ -7,23 +7,7 @@
+
+ -INDIGO- 0100000000
+
+ - 2 1
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 5 5 0 0 0 0 0 0 0 0999 V2000
+ - 0.9206 8.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.4210 7.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.7303 8.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.4203 7.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.1109 8.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 5 1 0 0 0 0
+ - 5 4 2 0 0 0 0
+ - 4 2 1 0 0 0 0
+ - 2 3 2 0 0 0 0
+ - 3 1 1 0 0 0 0
+ -M END
+ + 3 2
+ $MOL
+
+ -INDIGO-01000000002D
+ @@ -46,47 +30,17 @@
+
+ -INDIGO-01000000002D
+
+ - 7 7 0 0 0 0 0 0 0 0999 V2000
+ - 5.2303 6.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 5.2303 5.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.0963 5.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.9624 5.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.9624 6.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.0963 7.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.8284 7.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6 1 1 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ - 3 4 1 0 0 0 0
+ - 4 5 1 0 0 0 0
+ - 5 6 1 0 0 0 0
+ - 5 7 1 0 0 0 0
+ -M END
+ -$RFMT
+ -$RXN
+ -
+ - -INDIGO- 0100000000
+ -
+ - 2 1
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 7 7 0 0 0 0 0 0 0 0999 V2000
+ - 5.2303 6.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 5.2303 5.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.0963 5.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.9624 5.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.9624 6.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.0963 7.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.8284 7.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6 1 1 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ - 3 4 1 0 0 0 0
+ - 4 5 1 0 0 0 0
+ - 5 6 1 0 0 0 0
+ - 5 7 1 0 0 0 0
+ + 5 5 0 0 0 0 0 0 0 0999 V2000
+ + 0.9206 8.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.4210 7.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.7303 8.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.4203 7.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.1109 8.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 5 1 0 0 0 0
+ + 5 4 2 0 0 0 0
+ + 4 2 1 0 0 0 0
+ + 2 3 2 0 0 0 0
+ + 3 1 1 0 0 0 0
+ M END
+ $MOL
+
+ @@ -132,3 +86,23 @@
+ 6 8 2 0 0 0 0
+ 4 9 1 0 0 0 0
+ M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 7 7 0 0 0 0 0 0 0 0999 V2000
+ + 5.2303 6.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.2303 5.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.0963 5.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.9624 5.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.9624 6.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.0963 7.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.8284 7.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6 1 1 0 0 0 0
+ + 1 2 1 0 0 0 0
+ + 2 3 1 0 0 0 0
+ + 3 4 1 0 0 0 0
+ + 4 5 1 0 0 0 0
+ + 5 6 1 0 0 0 0
+ + 5 7 1 0 0 0 0
+ +M END
+ pathway3.rdf:FAILED
+ ---
+ +++
+ @@ -7,23 +7,7 @@
+
+ -INDIGO- 0100000000
+
+ - 2 1
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 5 5 0 0 0 0 0 0 0 0999 V2000
+ - 0.9206 6.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.4210 4.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.7303 5.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.4203 4.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.1109 5.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 5 1 0 0 0 0
+ - 5 4 2 0 0 0 0
+ - 4 2 1 0 0 0 0
+ - 2 3 2 0 0 0 0
+ - 3 1 1 0 0 0 0
+ -M END
+ + 2 2
+ $MOL
+
+ -INDIGO-01000000002D
+ @@ -46,47 +30,17 @@
+
+ -INDIGO-01000000002D
+
+ - 7 7 0 0 0 0 0 0 0 0999 V2000
+ - 5.2303 3.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 5.2303 2.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.0963 2.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.9624 2.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.9624 3.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.0963 4.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.8284 4.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6 1 1 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ - 3 4 1 0 0 0 0
+ - 4 5 1 0 0 0 0
+ - 5 6 1 0 0 0 0
+ - 5 7 1 0 0 0 0
+ -M END
+ -$RFMT
+ -$RXN
+ -
+ - -INDIGO- 0100000000
+ -
+ - 1 1
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 7 7 0 0 0 0 0 0 0 0999 V2000
+ - 5.2303 3.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 5.2303 2.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.0963 2.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.9624 2.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.9624 3.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.0963 4.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.8284 4.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6 1 1 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ - 3 4 1 0 0 0 0
+ - 4 5 1 0 0 0 0
+ - 5 6 1 0 0 0 0
+ - 5 7 1 0 0 0 0
+ + 5 5 0 0 0 0 0 0 0 0999 V2000
+ + 0.9206 6.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.4210 4.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.7303 5.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.4203 4.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.1109 5.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 5 1 0 0 0 0
+ + 5 4 2 0 0 0 0
+ + 4 2 1 0 0 0 0
+ + 2 3 2 0 0 0 0
+ + 3 1 1 0 0 0 0
+ M END
+ $MOL
+
+ @@ -112,3 +66,23 @@
+ 6 8 2 0 0 0 0
+ 4 9 1 0 0 0 0
+ M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 7 7 0 0 0 0 0 0 0 0999 V2000
+ + 5.2303 3.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.2303 2.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.0963 2.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.9624 2.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.9624 3.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.0963 4.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.8284 4.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6 1 1 0 0 0 0
+ + 1 2 1 0 0 0 0
+ + 2 3 1 0 0 0 0
+ + 3 4 1 0 0 0 0
+ + 4 5 1 0 0 0 0
+ + 5 6 1 0 0 0 0
+ + 5 7 1 0 0 0 0
+ +M END
- pathway6.rdf:SUCCEED
+ pathway6.rdf:FAILED
- pathway7.rdf:SUCCEED
+ ---
- pathway8.rdf:SUCCEED
- pathway9.rdf:SUCCEED
+ +++
+ @@ -7,23 +7,7 @@
+
+ -INDIGO- 0100000000
+
+ - 2 1
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 5 5 0 0 0 0 0 0 0 0999 V2000
+ - 0.9206 13.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.4210 12.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.7303 13.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.4203 12.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.1109 13.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 5 1 0 0 0 0
+ - 5 4 2 0 0 0 0
+ - 4 2 1 0 0 0 0
+ - 2 3 2 0 0 0 0
+ - 3 1 1 0 0 0 0
+ -M END
+ + 5 5
+ $MOL
+
+ -INDIGO-01000000002D
+ @@ -46,81 +30,37 @@
+
+ -INDIGO-01000000002D
+
+ + 5 5 0 0 0 0 0 0 0 0999 V2000
+ + 0.9206 13.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.4210 12.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.7303 13.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.4203 12.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.1109 13.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 5 1 0 0 0 0
+ + 5 4 2 0 0 0 0
+ + 4 2 1 0 0 0 0
+ + 2 3 2 0 0 0 0
+ + 3 1 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ 7 7 0 0 0 0 0 0 0 0999 V2000
+ - 5.7891 11.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 5.7891 10.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.6551 9.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.5212 10.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.5212 11.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.6551 11.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 8.3872 11.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6 1 1 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ - 3 4 1 0 0 0 0
+ - 4 5 1 0 0 0 0
+ - 5 6 1 0 0 0 0
+ - 5 7 1 0 0 0 0
+ -M END
+ -$RFMT
+ -$RXN
+ -
+ - -INDIGO- 0100000000
+ -
+ - 1 1
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 3 3 0 0 0 0 0 0 0 0999 V2000
+ - 0.7291 16.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.7303 16.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.2297 17.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ + 7.3872 1.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.8876 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 8.1968 0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.8868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.5775 0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.3872 2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 8.3872 2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 5 1 0 0 0 0
+ + 5 4 2 0 0 0 0
+ + 4 2 1 0 0 0 0
+ + 2 3 2 0 0 0 0
+ 3 1 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 5 5 0 0 0 0 0 0 0 0999 V2000
+ - 7.5782 17.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 8.3872 16.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 8.0782 15.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.0782 15.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.7692 16.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 5 1 0 0 0 0
+ - 5 4 1 0 0 0 0
+ - 4 3 1 0 0 0 0
+ - 3 2 1 0 0 0 0
+ - 2 1 1 0 0 0 0
+ -M END
+ -$RFMT
+ -$RXN
+ -
+ - -INDIGO- 0100000000
+ -
+ - 3 1
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 7 7 0 0 0 0 0 0 0 0999 V2000
+ - 5.7891 11.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 5.7891 10.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.6551 9.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.5212 10.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.5212 11.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.6551 11.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 8.3872 11.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6 1 1 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ - 3 4 1 0 0 0 0
+ - 4 5 1 0 0 0 0
+ - 5 6 1 0 0 0 0
+ - 5 7 1 0 0 0 0
+ + 1 6 2 0 0 0 0
+ + 6 7 1 0 0 0 0
+ M END
+ $MOL
+
+ @@ -148,141 +88,13 @@
+
+ -INDIGO-01000000002D
+
+ - 7 7 0 0 0 0 0 0 0 0999 V2000
+ - 7.3872 1.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.8876 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 8.1968 0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.8868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.5775 0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.3872 2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 8.3872 2.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 5 1 0 0 0 0
+ - 5 4 2 0 0 0 0
+ - 4 2 1 0 0 0 0
+ - 2 3 2 0 0 0 0
+ + 3 3 0 0 0 0 0 0 0 0999 V2000
+ + 0.7291 16.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.7303 16.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.2297 17.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 2 1 0 0 0 0
+ + 2 3 1 0 0 0 0
+ 3 1 1 0 0 0 0
+ - 1 6 2 0 0 0 0
+ - 6 7 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 9 9 0 0 0 0 0 0 0 0999 V2000
+ - 12.7532 6.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 14.4835 6.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 13.6200 7.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 14.4835 5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 12.7532 5.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 13.6222 5.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 11.8872 5.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 12.9151 4.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 15.1906 5.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 3 1 2 0 0 0 0
+ - 1 5 1 0 0 0 0
+ - 5 6 2 0 0 0 0
+ - 6 4 1 0 0 0 0
+ - 4 2 2 0 0 0 0
+ - 2 3 1 0 0 0 0
+ - 5 7 1 0 0 0 0
+ - 6 8 2 0 0 0 0
+ - 4 9 1 0 0 0 0
+ -M END
+ -$RFMT
+ -$RXN
+ -
+ - -INDIGO- 0100000000
+ -
+ - 1 1
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 5 5 0 0 0 0 0 0 0 0999 V2000
+ - 7.5782 17.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 8.3872 16.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 8.0782 15.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.0782 15.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.7692 16.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 5 1 0 0 0 0
+ - 5 4 1 0 0 0 0
+ - 4 3 1 0 0 0 0
+ - 3 2 1 0 0 0 0
+ - 2 1 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 8 8 0 0 0 0 0 0 0 0999 V2000
+ - 12.7773 16.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 12.7775 17.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 13.4826 17.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 13.4828 15.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 14.4852 15.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 15.1906 16.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 15.1905 17.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 14.4852 17.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 2 1 1 0 0 0 0
+ - 1 4 1 0 0 0 0
+ - 4 5 1 0 0 0 0
+ - 5 6 1 0 0 0 0
+ - 6 7 1 0 0 0 0
+ - 7 8 1 0 0 0 0
+ - 8 3 1 0 0 0 0
+ - 3 2 1 0 0 0 0
+ -M END
+ -$RFMT
+ -$RXN
+ -
+ - -INDIGO- 0100000000
+ -
+ - 2 1
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 8 8 0 0 0 0 0 0 0 0999 V2000
+ - 12.7773 16.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 12.7775 17.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 13.4826 17.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 13.4828 15.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 14.4852 15.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 15.1906 16.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 15.1905 17.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 14.4852 17.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 2 1 1 0 0 0 0
+ - 1 4 1 0 0 0 0
+ - 4 5 1 0 0 0 0
+ - 5 6 1 0 0 0 0
+ - 6 7 1 0 0 0 0
+ - 7 8 1 0 0 0 0
+ - 8 3 1 0 0 0 0
+ - 3 2 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 9 9 0 0 0 0 0 0 0 0999 V2000
+ - 12.7532 6.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 14.4835 6.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 13.6200 7.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 14.4835 5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 12.7532 5.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 13.6222 5.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 11.8872 5.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 12.9151 4.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 15.1906 5.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 3 1 2 0 0 0 0
+ - 1 5 1 0 0 0 0
+ - 5 6 2 0 0 0 0
+ - 6 4 1 0 0 0 0
+ - 4 2 2 0 0 0 0
+ - 2 3 1 0 0 0 0
+ - 5 7 1 0 0 0 0
+ - 6 8 2 0 0 0 0
+ - 4 9 1 0 0 0 0
+ M END
+ $MOL
+
+ @@ -323,3 +135,85 @@
+ 11 10 1 0 0 0 0
+ 12 3 1 0 0 0 0
+ M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 7 7 0 0 0 0 0 0 0 0999 V2000
+ + 5.7891 11.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.7891 10.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.6551 9.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.5212 10.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.5212 11.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.6551 11.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 8.3872 11.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6 1 1 0 0 0 0
+ + 1 2 1 0 0 0 0
+ + 2 3 1 0 0 0 0
+ + 3 4 1 0 0 0 0
+ + 4 5 1 0 0 0 0
+ + 5 6 1 0 0 0 0
+ + 5 7 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 9 9 0 0 0 0 0 0 0 0999 V2000
+ + 12.7532 6.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 14.4835 6.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 13.6200 7.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 14.4835 5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 12.7532 5.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 13.6222 5.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 11.8872 5.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 12.9151 4.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 15.1906 5.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 3 1 2 0 0 0 0
+ + 1 5 1 0 0 0 0
+ + 5 6 2 0 0 0 0
+ + 6 4 1 0 0 0 0
+ + 4 2 2 0 0 0 0
+ + 2 3 1 0 0 0 0
+ + 5 7 1 0 0 0 0
+ + 6 8 2 0 0 0 0
+ + 4 9 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 5 5 0 0 0 0 0 0 0 0999 V2000
+ + 7.5782 17.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 8.3872 16.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 8.0782 15.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.0782 15.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.7692 16.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 5 1 0 0 0 0
+ + 5 4 1 0 0 0 0
+ + 4 3 1 0 0 0 0
+ + 3 2 1 0 0 0 0
+ + 2 1 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 8 8 0 0 0 0 0 0 0 0999 V2000
+ + 12.7773 16.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 12.7775 17.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 13.4826 17.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 13.4828 15.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 14.4852 15.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 15.1906 16.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 15.1905 17.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 14.4852 17.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 2 1 1 0 0 0 0
+ + 1 4 1 0 0 0 0
+ + 4 5 1 0 0 0 0
+ + 5 6 1 0 0 0 0
+ + 6 7 1 0 0 0 0
+ + 7 8 1 0 0 0 0
+ + 8 3 1 0 0 0 0
+ + 3 2 1 0 0 0 0
+ +M END
+ pathway7.rdf:FAILED
+ ---
+ +++
+ @@ -7,7 +7,61 @@
+
+ -INDIGO- 0100000000
+
+ - 1 1
+ + 4 3
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 5 5 0 0 0 0 0 0 0 0999 V2000
+ + 14.6338 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 14.6301 0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 13.6210 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 13.6185 0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 12.6249 1.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 2 1 0 0 0 0
+ + 2 4 1 0 0 0 0
+ + 4 3 1 0 0 0 0
+ + 3 1 1 0 0 0 0
+ + 5 4 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 6 6 0 0 0 0 0 0 0 0999 V2000
+ + 13.7708 4.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 13.7671 5.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 12.7580 4.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 12.7555 5.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 12.2206 5.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 14.6338 5.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 2 1 0 0 0 0
+ + 2 4 1 0 0 0 0
+ + 4 3 1 0 0 0 0
+ + 3 1 1 0 0 0 0
+ + 5 4 1 0 0 0 0
+ + 2 6 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 7 7 0 0 0 0 0 0 0 0999 V2000
+ + 13.5150 8.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 13.5113 9.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 12.5023 9.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 12.4998 9.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 11.9648 10.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 14.0916 10.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 14.6338 8.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 2 1 0 0 0 0
+ + 2 4 1 0 0 0 0
+ + 4 3 1 0 0 0 0
+ + 3 1 1 0 0 0 0
+ + 5 4 1 0 0 0 0
+ + 6 2 1 0 0 0 0
+ + 7 1 1 0 0 0 0
+ +M END
+ $MOL
+
+ -INDIGO-01000000002D
+ @@ -160,65 +214,27 @@
+ 2 3 1 0 0 0 0
+ 3 1 1 0 0 0 0
+ M END
+ -$RFMT
+ -$RXN
+ -
+ - -INDIGO- 0100000000
+ -
+ - 3 1
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 7 7 0 0 0 0 0 0 0 0999 V2000
+ - 13.5150 8.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 13.5113 9.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 12.5023 9.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 12.4998 9.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 11.9648 10.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 14.0916 10.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 14.6338 8.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 4 1 0 0 0 0
+ - 4 3 1 0 0 0 0
+ - 3 1 1 0 0 0 0
+ - 5 4 1 0 0 0 0
+ - 6 2 1 0 0 0 0
+ - 7 1 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 6 6 0 0 0 0 0 0 0 0999 V2000
+ - 13.7708 4.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 13.7671 5.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 12.7580 4.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 12.7555 5.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 12.2206 5.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 14.6338 5.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 4 1 0 0 0 0
+ - 4 3 1 0 0 0 0
+ - 3 1 1 0 0 0 0
+ - 5 4 1 0 0 0 0
+ - 2 6 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 5 5 0 0 0 0 0 0 0 0999 V2000
+ - 14.6338 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 14.6301 0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 13.6210 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 13.6185 0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 12.6249 1.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 4 1 0 0 0 0
+ - 4 3 1 0 0 0 0
+ - 3 1 1 0 0 0 0
+ - 5 4 1 0 0 0 0
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 8 8 0 0 0 0 0 0 0 0999 V2000
+ + 37.7244 12.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 38.5519 12.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 38.8947 11.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 36.8969 12.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 36.5541 11.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 36.8969 10.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 37.7244 10.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 38.5519 10.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 2 1 1 0 0 0 0
+ + 1 4 1 0 0 0 0
+ + 4 5 1 0 0 0 0
+ + 5 6 1 0 0 0 0
+ + 6 7 1 0 0 0 0
+ + 7 8 1 0 0 0 0
+ + 8 3 1 0 0 0 0
+ + 3 2 1 0 0 0 0
+ M END
+ $MOL
+
+ @@ -358,181 +374,3 @@
+ 52 59 1 0 0 0 0
+ 57 47 1 0 0 0 0
+ M END
+ -$RFMT
+ -$RXN
+ -
+ - -INDIGO- 0100000000
+ -
+ - 2 1
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 3 3 0 0 0 0 0 0 0 0999 V2000
+ - 32.6062 18.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 32.1584 17.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 33.0541 17.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ - 3 1 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 59 73 0 0 0 0 0 0 0 0999 V2000
+ - 23.3684 2.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 23.4411 0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 22.9574 1.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 24.3358 0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 24.2631 2.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 24.7468 1.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 27.6795 1.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 27.4793 2.8057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 27.1353 1.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 28.3676 2.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 28.5677 1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 28.9117 2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 19.0377 3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 20.4594 2.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 19.9279 3.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 20.1007 1.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 18.6791 2.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 19.2106 1.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 18.9379 3.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 20.1867 4.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 19.8281 4.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 19.6552 5.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 18.4064 4.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 18.7651 5.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 19.9140 7.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 18.6653 6.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 19.5554 6.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 18.1338 7.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 19.3825 8.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 18.4924 7.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 33.0541 3.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 31.5054 3.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 32.3059 4.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 31.4531 3.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 33.0019 2.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 32.2013 2.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 30.3553 5.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 31.9041 5.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 31.1035 4.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 31.9563 6.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 30.4076 6.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 31.2081 6.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 29.2575 7.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 30.8063 7.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 30.0057 6.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 30.8585 8.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 29.3098 8.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 30.1103 8.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 22.2310 8.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 23.5885 9.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 22.6930 9.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 24.0221 8.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 22.6647 7.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 23.5602 7.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 26.4887 8.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 26.9126 7.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 27.2041 8.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 26.0170 7.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 25.7550 8.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 3 1 2 0 0 0 0
+ - 1 5 1 0 0 0 0
+ - 5 6 2 0 0 0 0
+ - 6 4 1 0 0 0 0
+ - 4 2 2 0 0 0 0
+ - 2 3 1 0 0 0 0
+ - 9 7 2 0 0 0 0
+ - 7 11 1 0 0 0 0
+ - 11 12 2 0 0 0 0
+ - 12 10 1 0 0 0 0
+ - 10 8 2 0 0 0 0
+ - 8 9 1 0 0 0 0
+ - 6 9 1 0 0 0 0
+ - 15 13 2 0 0 0 0
+ - 13 17 1 0 0 0 0
+ - 17 18 2 0 0 0 0
+ - 18 16 1 0 0 0 0
+ - 16 14 2 0 0 0 0
+ - 14 15 1 0 0 0 0
+ - 14 3 1 0 0 0 0
+ - 21 19 2 0 0 0 0
+ - 19 23 1 0 0 0 0
+ - 23 24 2 0 0 0 0
+ - 24 22 1 0 0 0 0
+ - 22 20 2 0 0 0 0
+ - 20 21 1 0 0 0 0
+ - 19 13 1 0 0 0 0
+ - 21 15 1 0 0 0 0
+ - 27 25 2 0 0 0 0
+ - 25 29 1 0 0 0 0
+ - 29 30 2 0 0 0 0
+ - 30 28 1 0 0 0 0
+ - 28 26 2 0 0 0 0
+ - 26 27 1 0 0 0 0
+ - 22 27 1 0 0 0 0
+ - 24 26 1 0 0 0 0
+ - 33 31 2 0 0 0 0
+ - 31 35 1 0 0 0 0
+ - 35 36 2 0 0 0 0
+ - 36 34 1 0 0 0 0
+ - 34 32 2 0 0 0 0
+ - 32 33 1 0 0 0 0
+ - 12 34 1 0 0 0 0
+ - 39 37 2 0 0 0 0
+ - 37 41 1 0 0 0 0
+ - 41 42 2 0 0 0 0
+ - 42 40 1 0 0 0 0
+ - 40 38 2 0 0 0 0
+ - 38 39 1 0 0 0 0
+ - 45 43 2 0 0 0 0
+ - 43 47 1 0 0 0 0
+ - 47 48 2 0 0 0 0
+ - 48 46 1 0 0 0 0
+ - 46 44 2 0 0 0 0
+ - 44 45 1 0 0 0 0
+ - 39 32 1 0 0 0 0
+ - 38 33 1 0 0 0 0
+ - 45 41 1 0 0 0 0
+ - 44 42 1 0 0 0 0
+ - 51 49 2 0 0 0 0
+ - 49 53 1 0 0 0 0
+ - 53 54 2 0 0 0 0
+ - 54 52 1 0 0 0 0
+ - 52 50 2 0 0 0 0
+ - 50 51 1 0 0 0 0
+ - 25 49 1 0 0 0 0
+ - 55 59 1 0 0 0 0
+ - 59 58 2 0 0 0 0
+ - 58 56 1 0 0 0 0
+ - 56 57 2 0 0 0 0
+ - 57 55 1 0 0 0 0
+ - 52 59 1 0 0 0 0
+ - 57 47 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 8 8 0 0 0 0 0 0 0 0999 V2000
+ - 37.7244 12.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 38.5519 12.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 38.8947 11.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 36.8969 12.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 36.5541 11.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 36.8969 10.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 37.7244 10.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 38.5519 10.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 2 1 1 0 0 0 0
+ - 1 4 1 0 0 0 0
+ - 4 5 1 0 0 0 0
+ - 5 6 1 0 0 0 0
+ - 6 7 1 0 0 0 0
+ - 7 8 1 0 0 0 0
+ - 8 3 1 0 0 0 0
+ - 3 2 1 0 0 0 0
+ -M END
+ pathway8.rdf:FAILED
+ ---
+ +++
+ @@ -7,7 +7,41 @@
+
+ -INDIGO- 0100000000
+
+ - 1 1
+ + 4 6
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 5 5 0 0 0 0 0 0 0 0999 V2000
+ + 0.9282 23.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.4250 22.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.7320 23.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.4315 22.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.1243 23.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 5 1 0 0 0 0
+ + 5 4 2 0 0 0 0
+ + 4 2 1 0 0 0 0
+ + 2 3 2 0 0 0 0
+ + 3 1 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 6 6 0 0 0 0 0 0 0 0999 V2000
+ + 0.0000 27.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.0000 26.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.8660 26.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.7320 26.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.7320 27.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.8660 28.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6 1 1 0 0 0 0
+ + 1 2 1 0 0 0 0
+ + 2 3 1 0 0 0 0
+ + 3 4 1 0 0 0 0
+ + 4 5 1 0 0 0 0
+ + 5 6 1 0 0 0 0
+ +M END
+ $MOL
+
+ -INDIGO-01000000002D
+ @@ -25,6 +59,346 @@
+ 6 4 1 0 0 0 0
+ 4 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 5 5 0 0 0 0 0 0 0 0999 V2000
+ + 0.8097 4.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.3101 3.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1.6194 4.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.3094 3.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 0.0000 4.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 5 1 0 0 0 0
+ + 5 4 2 0 0 0 0
+ + 4 2 1 0 0 0 0
+ + 2 3 2 0 0 0 0
+ + 3 1 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 3 3 0 0 0 0 0 0 0 0999 V2000
+ + 23.6769 13.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 24.6782 13.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 24.1776 14.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 2 1 0 0 0 0
+ + 2 3 1 0 0 0 0
+ + 3 1 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 8 8 0 0 0 0 0 0 0 0999 V2000
+ + 28.1782 19.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 28.1784 20.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 28.8836 21.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 28.8838 18.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 29.8862 18.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 30.5916 19.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 30.5915 20.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 29.8862 21.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 2 1 1 0 0 0 0
+ + 1 4 1 0 0 0 0
+ + 4 5 1 0 0 0 0
+ + 5 6 1 0 0 0 0
+ + 6 7 1 0 0 0 0
+ + 7 8 1 0 0 0 0
+ + 8 3 1 0 0 0 0
+ + 3 2 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 4 4 0 0 0 0 0 0 0 0999 V2000
+ + 24.6782 24.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 24.6745 25.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 23.6663 24.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 23.6638 25.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 1 2 1 0 0 0 0
+ + 2 4 1 0 0 0 0
+ + 4 3 1 0 0 0 0
+ + 3 1 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 59 73 0 0 0 0 0 0 0 0999 V2000
+ + 10.3580 1.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 10.4308 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 9.9467 0.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 11.3262 0.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 11.2534 1.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 11.7375 0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 14.6725 0.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 14.4721 1.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 14.1279 1.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 15.3611 1.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 15.5614 0.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 15.9056 1.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.0240 2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.4468 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.9149 2.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.0878 0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.6651 1.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.1970 0.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.9241 3.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.1739 3.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.8150 3.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.6419 4.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.3922 3.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.7512 4.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.9010 6.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.6513 5.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.5421 5.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.1194 6.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.3690 7.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.4782 7.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 20.0512 2.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 18.5013 3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 19.3025 3.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 18.4490 2.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 19.9990 2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 19.1978 1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 17.3504 4.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 18.9004 4.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 18.0991 3.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 18.9526 5.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 17.4027 5.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 18.2038 5.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 16.2517 6.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 17.8017 6.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 17.0005 6.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 17.8539 7.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 16.3040 7.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 17.1052 7.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 9.2197 7.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 10.5783 8.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 9.6821 8.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 11.0122 7.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 9.6538 6.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 10.5500 6.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 13.4808 7.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 13.9050 6.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 14.1967 7.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 13.0087 6.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 12.7465 7.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 3 1 2 0 0 0 0
+ + 1 5 1 0 0 0 0
+ + 5 6 2 0 0 0 0
+ + 6 4 1 0 0 0 0
+ + 4 2 2 0 0 0 0
+ + 2 3 1 0 0 0 0
+ + 9 7 2 0 0 0 0
+ + 7 11 1 0 0 0 0
+ + 11 12 2 0 0 0 0
+ + 12 10 1 0 0 0 0
+ + 10 8 2 0 0 0 0
+ + 8 9 1 0 0 0 0
+ + 6 9 1 0 0 0 0
+ + 15 13 2 0 0 0 0
+ + 13 17 1 0 0 0 0
+ + 17 18 2 0 0 0 0
+ + 18 16 1 0 0 0 0
+ + 16 14 2 0 0 0 0
+ + 14 15 1 0 0 0 0
+ + 14 3 1 0 0 0 0
+ + 21 19 2 0 0 0 0
+ + 19 23 1 0 0 0 0
+ + 23 24 2 0 0 0 0
+ + 24 22 1 0 0 0 0
+ + 22 20 2 0 0 0 0
+ + 20 21 1 0 0 0 0
+ + 19 13 1 0 0 0 0
+ + 21 15 1 0 0 0 0
+ + 27 25 2 0 0 0 0
+ + 25 29 1 0 0 0 0
+ + 29 30 2 0 0 0 0
+ + 30 28 1 0 0 0 0
+ + 28 26 2 0 0 0 0
+ + 26 27 1 0 0 0 0
+ + 22 27 1 0 0 0 0
+ + 24 26 1 0 0 0 0
+ + 33 31 2 0 0 0 0
+ + 31 35 1 0 0 0 0
+ + 35 36 2 0 0 0 0
+ + 36 34 1 0 0 0 0
+ + 34 32 2 0 0 0 0
+ + 32 33 1 0 0 0 0
+ + 12 34 1 0 0 0 0
+ + 39 37 2 0 0 0 0
+ + 37 41 1 0 0 0 0
+ + 41 42 2 0 0 0 0
+ + 42 40 1 0 0 0 0
+ + 40 38 2 0 0 0 0
+ + 38 39 1 0 0 0 0
+ + 45 43 2 0 0 0 0
+ + 43 47 1 0 0 0 0
+ + 47 48 2 0 0 0 0
+ + 48 46 1 0 0 0 0
+ + 46 44 2 0 0 0 0
+ + 44 45 1 0 0 0 0
+ + 39 32 1 0 0 0 0
+ + 38 33 1 0 0 0 0
+ + 45 41 1 0 0 0 0
+ + 44 42 1 0 0 0 0
+ + 51 49 2 0 0 0 0
+ + 49 53 1 0 0 0 0
+ + 53 54 2 0 0 0 0
+ + 54 52 1 0 0 0 0
+ + 52 50 2 0 0 0 0
+ + 50 51 1 0 0 0 0
+ + 25 49 1 0 0 0 0
+ + 55 59 1 0 0 0 0
+ + 59 58 2 0 0 0 0
+ + 58 56 1 0 0 0 0
+ + 56 57 2 0 0 0 0
+ + 57 55 1 0 0 0 0
+ + 52 59 1 0 0 0 0
+ + 57 47 1 0 0 0 0
+ +M END
+ +$MOL
+ +
+ + -INDIGO-01000000002D
+ +
+ + 59 73 0 0 0 0 0 0 0 0999 V2000
+ + 10.4706 22.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 10.5434 21.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 10.0593 21.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 11.4388 21.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 11.3660 22.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 11.8501 22.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 14.7851 21.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 14.5847 23.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 14.2405 22.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 15.4737 23.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 15.6740 21.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 16.0182 22.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.1366 23.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.5594 22.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.0275 23.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.2004 21.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.7777 22.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.3096 21.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.0367 24.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.2865 25.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.9276 24.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.7545 25.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.5048 25.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.8638 25.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 7.0136 27.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.7639 26.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.6547 26.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.2320 27.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 6.4816 28.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 5.5908 28.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 20.1638 24.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 18.6139 24.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 19.4151 24.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 18.5616 23.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 20.1116 23.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 19.3104 22.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 17.4630 25.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 19.0130 25.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 18.2117 25.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 19.0652 26.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 17.5153 26.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 18.3164 26.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 16.3643 27.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 17.9143 27.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 17.1131 27.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 17.9665 28.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 16.4166 28.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 17.2178 29.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 9.3323 28.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 10.6909 29.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 9.7947 29.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 11.1248 28.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 9.7664 27.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 10.6626 27.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 13.5934 28.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 14.0176 27.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 14.3093 28.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 13.1213 27.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 12.8591 28.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ + 3 1 2 0 0 0 0
+ + 1 5 1 0 0 0 0
+ + 5 6 2 0 0 0 0
+ + 6 4 1 0 0 0 0
+ + 4 2 2 0 0 0 0
+ + 2 3 1 0 0 0 0
+ + 9 7 2 0 0 0 0
+ + 7 11 1 0 0 0 0
+ + 11 12 2 0 0 0 0
+ + 12 10 1 0 0 0 0
+ + 10 8 2 0 0 0 0
+ + 8 9 1 0 0 0 0
+ + 6 9 1 0 0 0 0
+ + 15 13 2 0 0 0 0
+ + 13 17 1 0 0 0 0
+ + 17 18 2 0 0 0 0
+ + 18 16 1 0 0 0 0
+ + 16 14 2 0 0 0 0
+ + 14 15 1 0 0 0 0
+ + 14 3 1 0 0 0 0
+ + 21 19 2 0 0 0 0
+ + 19 23 1 0 0 0 0
+ + 23 24 2 0 0 0 0
+ + 24 22 1 0 0 0 0
+ + 22 20 2 0 0 0 0
+ + 20 21 1 0 0 0 0
+ + 19 13 1 0 0 0 0
+ + 21 15 1 0 0 0 0
+ + 27 25 2 0 0 0 0
+ + 25 29 1 0 0 0 0
+ + 29 30 2 0 0 0 0
+ + 30 28 1 0 0 0 0
+ + 28 26 2 0 0 0 0
+ + 26 27 1 0 0 0 0
+ + 22 27 1 0 0 0 0
+ + 24 26 1 0 0 0 0
+ + 33 31 2 0 0 0 0
+ + 31 35 1 0 0 0 0
+ + 35 36 2 0 0 0 0
+ + 36 34 1 0 0 0 0
+ + 34 32 2 0 0 0 0
+ + 32 33 1 0 0 0 0
+ + 12 34 1 0 0 0 0
+ + 39 37 2 0 0 0 0
+ + 37 41 1 0 0 0 0
+ + 41 42 2 0 0 0 0
+ + 42 40 1 0 0 0 0
+ + 40 38 2 0 0 0 0
+ + 38 39 1 0 0 0 0
+ + 45 43 2 0 0 0 0
+ + 43 47 1 0 0 0 0
+ + 47 48 2 0 0 0 0
+ + 48 46 1 0 0 0 0
+ + 46 44 2 0 0 0 0
+ + 44 45 1 0 0 0 0
+ + 39 32 1 0 0 0 0
+ + 38 33 1 0 0 0 0
+ + 45 41 1 0 0 0 0
+ + 44 42 1 0 0 0 0
+ + 51 49 2 0 0 0 0
+ + 49 53 1 0 0 0 0
+ + 53 54 2 0 0 0 0
+ + 54 52 1 0 0 0 0
+ + 52 50 2 0 0 0 0
+ + 50 51 1 0 0 0 0
+ + 25 49 1 0 0 0 0
+ + 55 59 1 0 0 0 0
+ + 59 58 2 0 0 0 0
+ + 58 56 1 0 0 0 0
+ + 56 57 2 0 0 0 0
+ + 57 55 1 0 0 0 0
+ + 52 59 1 0 0 0 0
+ + 57 47 1 0 0 0 0
+ M END
+ $MOL
+
+ @@ -166,711 +540,3 @@
+ 52 59 1 0 0 0 0
+ 56 43 1 0 0 0 0
+ M END
+ -$RFMT
+ -$RXN
+ -
+ - -INDIGO- 0100000000
+ -
+ - 2 1
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 6 6 0 0 0 0 0 0 0 0999 V2000
+ - 0.0000 27.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.0000 26.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.8660 26.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.7320 26.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.7320 27.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.8660 28.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6 1 1 0 0 0 0
+ - 1 2 1 0 0 0 0
+ - 2 3 1 0 0 0 0
+ - 3 4 1 0 0 0 0
+ - 4 5 1 0 0 0 0
+ - 5 6 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 5 5 0 0 0 0 0 0 0 0999 V2000
+ - 0.9282 23.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.4250 22.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1.7320 23.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.4315 22.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 0.1243 23.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 1 5 1 0 0 0 0
+ - 5 4 2 0 0 0 0
+ - 4 2 1 0 0 0 0
+ - 2 3 2 0 0 0 0
+ - 3 1 1 0 0 0 0
+ -M END
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 59 73 0 0 0 0 0 0 0 0999 V2000
+ - 10.4706 22.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 10.5434 21.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 10.0593 21.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 11.4388 21.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 11.3660 22.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 11.8501 22.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 14.7851 21.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 14.5847 23.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 14.2405 22.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 15.4737 23.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 15.6740 21.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 16.0182 22.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.1366 23.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.5594 22.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.0275 23.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.2004 21.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 5.7777 22.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.3096 21.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.0367 24.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.2865 25.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.9276 24.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.7545 25.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 5.5048 25.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 5.8638 25.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 7.0136 27.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 5.7639 26.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.6547 26.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 5.2320 27.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 6.4816 28.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 5.5908 28.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 20.1638 24.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 18.6139 24.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 19.4151 24.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 18.5616 23.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 20.1116 23.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 19.3104 22.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 17.4630 25.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 19.0130 25.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 18.2117 25.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 19.0652 26.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 17.5153 26.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 18.3164 26.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 16.3643 27.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 17.9143 27.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 17.1131 27.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 17.9665 28.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 16.4166 28.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 17.2178 29.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 9.3323 28.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 10.6909 29.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 9.7947 29.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 11.1248 28.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 9.7664 27.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 10.6626 27.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 13.5934 28.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 14.0176 27.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 14.3093 28.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 13.1213 27.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 12.8591 28.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ - 3 1 2 0 0 0 0
+ - 1 5 1 0 0 0 0
+ - 5 6 2 0 0 0 0
+ - 6 4 1 0 0 0 0
+ - 4 2 2 0 0 0 0
+ - 2 3 1 0 0 0 0
+ - 9 7 2 0 0 0 0
+ - 7 11 1 0 0 0 0
+ - 11 12 2 0 0 0 0
+ - 12 10 1 0 0 0 0
+ - 10 8 2 0 0 0 0
+ - 8 9 1 0 0 0 0
+ - 6 9 1 0 0 0 0
+ - 15 13 2 0 0 0 0
+ - 13 17 1 0 0 0 0
+ - 17 18 2 0 0 0 0
+ - 18 16 1 0 0 0 0
+ - 16 14 2 0 0 0 0
+ - 14 15 1 0 0 0 0
+ - 14 3 1 0 0 0 0
+ - 21 19 2 0 0 0 0
+ - 19 23 1 0 0 0 0
+ - 23 24 2 0 0 0 0
+ - 24 22 1 0 0 0 0
+ - 22 20 2 0 0 0 0
+ - 20 21 1 0 0 0 0
+ - 19 13 1 0 0 0 0
+ - 21 15 1 0 0 0 0
+ - 27 25 2 0 0 0 0
+ - 25 29 1 0 0 0 0
+ - 29 30 2 0 0 0 0
+ - 30 28 1 0 0 0 0
+ - 28 26 2 0 0 0 0
+ - 26 27 1 0 0 0 0
+ - 22 27 1 0 0 0 0
+ - 24 26 1 0 0 0 0
+ - 33 31 2 0 0 0 0
+ - 31 35 1 0 0 0 0
+ - 35 36 2 0 0 0 0
+ - 36 34 1 0 0 0 0
+ - 34 32 2 0 0 0 0
+ - 32 33 1 0 0 0 0
+ - 12 34 1 0 0 0 0
+ - 39 37 2 0 0 0 0
+ - 37 41 1 0 0 0 0
+ - 41 42 2 0 0 0 0
+ - 42 40 1 0 0 0 0
+ - 40 38 2 0 0 0 0
+ - 38 39 1 0 0 0 0
+ - 45 43 2 0 0 0 0
+ - 43 47 1 0 0 0 0
+ - 47 48 2 0 0 0 0
+ - 48 46 1 0 0 0 0
+ - 46 44 2 0 0 0 0
+ - 44 45 1 0 0 0 0
+ - 39 32 1 0 0 0 0
+ - 38 33 1 0 0 0 0
+ - 45 41 1 0 0 0 0
+ - 44 42 1 0 0 0 0
+ - 51 49 2 0 0 0 0
+ - 49 53 1 0 0 0 0
+ - 53 54 2 0 0 0 0
+ - 54 52 1 0 0 0 0
+ - 52 50 2 0 0 0 0
+ - 50 51 1 0 0 0 0
+ - 25 49 1 0 0 0 0
+ - 55 59 1 0 0 0 0
+ - 59 58 2 0 0 0 0
+ - 58 56 1 0 0 0 0
+ - 56 57 2 0 0 0 0
+ - 57 55 1 0 0 0 0
+ - 52 59 1 0 0 0 0
+ - 57 47 1 0 0 0 0
+ -M END
+ -$RFMT
+ -$RXN
+ -
+ - -INDIGO- 0100000000
+ -
+ - 1 1
+ -$MOL
+ -
+ - -INDIGO-01000000002D
+ -
+ - 60 74 0 0 0 0 0 0 0 0999 V2000
+ - 10.6003 11.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0
Check failure on line 1 in api/c/tests/unit/tests/formats.cpp
github-actions / ubuntu-latest-x86_64-dotnet_test_report
formats.retrosynthetic_arrow_to_cdx
[FAILED]
Raw output
Diff:
- ket_retro_arrow_and_simple_arrow.b64cdx:SUCCEED
+ ket_retro_arrow_and_simple_arrow.b64cdx:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ -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
+ 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
- ket_two_retro_arrows.b64cdx:SUCCEED
+ ket_two_retro_arrows.b64cdx:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ -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
+ +VmpDRDAxMDAEAwIBAAAAAAAAAAAAAAAAAAAAAAUIBAAAAB4AGggCAAMAGwgCAAQAAAEkAAAAAgACAOn9BQBBcmlhbAMA6f0PAFRpbWVzIE5ldyBSb21hbgADMgAIAP///////wAAAAAAAP//AAAAAP////8AAAAA//8AAAAA/////wAAAAD/////AAD//wGAAAAAABAIAgABAA8IAgABAAOABAAAAASABQAAAAIEAgAIACsEAgABAAACCAAOcRcBwBtwAQaAAAAAAAACCAAOcRcBwBtwASMIAQAAAAcOAAEAAAADAGAAyAAAAE9IAAAAAASABgAAAAACCAAMcSYBnhaKAQAABIAHAAAAAgQCAAgAKwQCAAEAAAIIAA5xFwH0EaQBBoAAAAAAAAIIAA5xFwH0EaQBIwgBAAAABw4AAQAAAAMAYADIAAAAT0gAAAAABYAZAAAABAYEAAUAAAAFBgQABgAAAAAABYAaAAAABAYEAAYAAAAFBgQABwAAAAAAAAADgAgAAAAEgAkAAAAAAggAwlsDAcy7XAIAAASACgAAAAACCAAA/hQB1AB1AgAABIALAAAAAAIIAFyGMQG8u2sCAAAEgAwAAAAAAggAXIYxAdi7TQIAAASADQAAAAACCAAA/hQBwHZEAgAABYAbAAAABAYEAAkAAAAFBgQADQAAAAAABYAcAAAABAYEAA0AAAAFBgQADAAAAAAABYAdAAAABAYEAAwAAAAFBgQACwAAAAAABYAeAAAABAYEAAsAAAAFBgQACgAAAAAABYAfAAAABAYEAAoAAAAFBgQACQAAAAAAAAADgA4AAAAEgA8AAAAAAggADHE1AaDg4QAAAASAEAAAAAACCAAOcRcBoODhAAAABIARAAAAAAIIABBxCAGS5ccAAAAEgBIAAAACBAIABwArBAIAAgAAAggAEHEIAbXb+wAGgAAAAAAAAggAEHEIAbXb+wAjCAEAAAAHGQACAAAAAwBgAMgAAAACAAMAIADIAAAATkgyAAAAAAWAIAAAAAQGBAAPAAAABQYEABAAAAAAAAWAIQAAAAQGBAAQAAAABQYEABEAAAAAAAWAIgAAAAQGBAAQAAAABQYEABIAAAAAAAAAIYATAAAABAIQAA7xFQEyckYBDvEVARRoHAE3CgIAAAA1CgIAAgAvCgIAAwAgCgIAWAIwCgIAWAIxCgIAlgAzCgIAWAIHAgwAMvJFAQ7xFQEAAAAACAIMABToHAEO8RUBAAAAAAAAB4AjAAAAEwAEABMAAAAACgIAAQACCgIAIAAgCgIAWAIEAhAADvEVATLyRQEO8RUBFOgcAQAAIYAWAAAABAIQALaFGAGYbw8CtoUYASRz5gE3CgIAAAA1CgIAAgAvCgIAAwAgCgIAWAIwCgIAWAIxCgIAlgAzCgIAWAIHAgwAmO8OAraFGAEAAAAACAIMACTz5gG2hRgBAAAAAAAAB4AkAAAAEwAEABYAAAAACgIAAQACCgIAIAAgCgIAWAIEAhAAtoUYAZjvDgK2hRgBJPPmAQAADYAAAAAADoAAAAAABAwEACMAAAAAAA6AAAAAAAQMBAAkAAAAAAAAAAAAAAAAAA==
- ket_simple_arrow_retro_arrow_sum_of_products.b64cdx:SUCCEED
+ ket_simple_arrow_retro_arrow_sum_of_products.b64cdx:FAILED
+ ---
+ +++
+ @@ -1 +1 @@
+ -VmpDRDAxMDAEAwIBAAAAAAAAAAAAAAAAAAAAAAUIBAAAAB4AGggCAAMAGwgCAAQAAAEkAAAAAgACAOn9BQBBcmlhbAMA6f0PAFRpbWVzIE5ldyBSb21hbgADMgAIAP///////wAAAAAAAP//AAAAAP////8AAAAA//8AAAAA/////wAAAAD/////AAD//wGAAAAAABAIAgABAA8IAgABAAOABAAAAASABQAAAAACCAALVtYA1E6sAgAABIAGAAAAAAIIAEv45wDck8QCAAAEgAcAAAAAAggAqIAEAchOuwIAAASACAAAAAACCACogAQB4E6dAgAABIAJAAAAAAIIAEv45wDICZQCAAAFgCIAAAAEBgQABQAAAAUGBAAJAAAAAAAFgCMAAAAEBgQACQAAAAUGBAAIAAAAAAAFgCQAAAAEBgQACAAAAAUGBAAHAAAAAAAFgCUAAAAEBgQABwAAAAUGBAAGAAAAAAAFgCYAAAAEBgQABgAAAAUGBAAFAAAAAAAAAAOACgAAAASACwAAAAACCABlUdYAMM8TAwAABIAMAAAAAAIIAE6FBAEs0iIDAAAEgA0AAAAAAggAPCLoACAZLAMAAASADgAAAAACCABOhQQBOMwEAwAABIAPAAAAAAIIADwi6AB8hPsCAAAFgCcAAAAEBgQACwAAAAUGBAAPAAAAAAAFgCgAAAAEBgQADwAAAAUGBAAOAAAAAAYCAAIAAAAFgCkAAAAEBgQADgAAAAUGBAAMAAAAAAAFgCoAAAAEBgQADAAAAAUGBAANAAAAAAYCAAIAAAAFgCsAAAAEBgQADQAAAAUGBAALAAAAAAAAAAOAEAAAAASAEQAAAAIEAgAIACsEAgABAAACCABaa+oAyK6/AQaAAAAAAAACCABaa+oAyK6/ASMIAQAAAAcOAAEAAAADAGAAyAAAAE9IAAAAAASAEgAAAAACCABYa/kApqnZAQAABIATAAAAAgQCAAgAKwQCAAEAAAIIAFpr6gD8pPMBBoAAAAAAAAIIAFpr6gD8pPMBIwgBAAAABw4AAQAAAAMAYADIAAAAT0gAAAAABYAsAAAABAYEABEAAAAFBgQAEgAAAAAABYAtAAAABAYEABIAAAAFBgQAEwAAAAAAAAADgBQAAAAEgBUAAAAAAggAVmsIAahzMQEAAASAFgAAAAACCABaa+oAqHMxAQAABIAXAAAAAAIIAFtr2wCaeBcBAAAEgBgAAAACBAIABwArBAIAAgAAAggAW2vbALxuSwEGgAAAAAAAAggAW2vbALxuSwEjCAEAAAAHGQACAAAAAwBgAMgAAAACAAMAIADIAAAATkgyAAAAAAWALgAAAAQGBAAVAAAABQYEABYAAAAAAAWALwAAAAQGBAAWAAAABQYEABcAAAAAAAWAMAAAAAQGBAAWAAAABQYEABgAAAAAAAAAIYAZAAAABAIQAFhr7QA0kJoBWGvtADrFZgE3CgIAAAAvCgIAAQAgCgIAyggxCgIAMwI1CgIAAgAwCgIAGQAHAgwANJCaAVhr7QAAAAAACAIMADrFZgFYa+0AAAAAAAAAIYAcAAAABAIQAP//7AD4wHAC///sAABAJwI3CgIAAAA1CgIAAgAvCgIAAwAgCgIAWAIwCgIAWAIxCgIAlgAzCgIAWAIHAgwA+EBwAv//7AAAAAAACAIMAADAJwL//+wAAAAAAAAAB4AxAAAAEwAEABwAAAAACgIAAQACCgIAIAAgCgIAWAIEAhAA///sAPhAcAL//+wAAMAnAgAAB4AfAAAABAIQAFpr+QDMjuECWuvxAMyO4QIACgIABwAHCgIACAAAAA2AAAAAAA6AAAAAAAEMCAAEAAAACgAAAAIMBAAQAAAABAwEABkAAAAAAA6AAAAAAAEMBAAUAAAAAgwEABAAAAAEDAQAMQAAAAAAAAAAAAAAAAA=
+ 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
Check failure on line 1 in api/c/tests/unit/tests/formats.cpp
github-actions / ubuntu-latest-x86_64-dotnet_test_report
formats.retrosynthetic_arrow_to_cdxml
[FAILED]
Raw output
Diff:
- ket_retro_arrow_and_simple_arrow.cdxml:SUCCEED
+ ket_retro_arrow_and_simple_arrow.cdxml:FAILED
+ ---
+ +++
+ @@ -63,7 +63,7 @@
+ <arrow id="22" BoundingBox="548.343567 174.181381 494.575592 174.181381" FillType="None" ArrowheadType="Solid" HeadSize="2250" ArrowheadWidth="563" ArrowheadHead="Full" ArrowheadCenterSize="25" Head3D="548.343567 174.181381 0.000000" Tail3D="494.575592 174.181381 0.000000"/>
+ <scheme>
+ <step ReactionStepReactants="4" ReactionStepProducts="9" ReactionStepArrows="35"/>
+ - <step ReactionStepReactants="15" ReactionStepProducts="4" ReactionStepArrows="22"/>
+ + <step ReactionStepArrows="22"/>
+ </scheme>
+ </page>
+ </CDXML>
- ket_two_retro_arrows.cdxml:SUCCEED
+ ket_two_retro_arrows.cdxml:FAILED
+ ---
+ +++
+ @@ -18,45 +18,45 @@
+ </colortable>
+ <page HeightPages="1" WidthPages="1">
+ <fragment id="4">
+ - <n id="5" p="604.733582 259.358429"/>
+ - <n id="6" p="629.003235 276.992188"/>
+ - <n id="7" p="619.733337 305.524841"/>
+ - <n id="8" p="589.733765 305.524841"/>
+ - <n id="9" p="580.463867 276.992188"/>
+ - <b id="25" B="5" E="9"/>
+ - <b id="26" B="9" E="8"/>
+ - <b id="27" B="8" E="7"/>
+ - <b id="28" B="7" E="6"/>
+ - <b id="29" B="6" E="5"/>
+ + <n id="5" Element="8" NumHydrogens="1" p="368.108398 279.441620">
+ + <t p="368.108398 279.441620" LabelJustification="Left">
+ + <s font="3" size="10" face="96">OH</s>
+ + </t>
+ + </n>
+ + <n id="6" p="394.088348 294.441589"/>
+ + <n id="7" Element="8" NumHydrogens="1" p="420.070129 279.441620">
+ + <t p="420.070129 279.441620" LabelJustification="Left">
+ + <s font="3" size="10" face="96">OH</s>
+ + </t>
+ + </n>
+ + <b id="25" B="5" E="6"/>
+ + <b id="26" B="6" E="7"/>
+ </fragment>
+ - <fragment id="10">
+ - <n id="11" p="225.877441 309.441589"/>
+ - <n id="12" p="225.877441 279.441620"/>
+ - <n id="13" p="199.896759 264.441650"/>
+ - <n id="14" Element="7" NumHydrogens="2" p="251.858231 264.441650">
+ + <fragment id="8">
+ + <n id="9" p="604.733582 259.358429"/>
+ + <n id="10" p="629.003235 276.992188"/>
+ + <n id="11" p="619.733337 305.524841"/>
+ + <n id="12" p="589.733765 305.524841"/>
+ + <n id="13" p="580.463867 276.992188"/>
+ + <b id="27" B="9" E="13"/>
+ + <b id="28" B="13" E="12"/>
+ + <b id="29" B="12" E="11"/>
+ + <b id="30" B="11" E="10"/>
+ + <b id="31" B="10" E="9"/>
+ + </fragment>
+ + <fragment id="14">
+ + <n id="15" p="225.877441 309.441589"/>
+ + <n id="16" p="225.877441 279.441620"/>
+ + <n id="17" p="199.896759 264.441650"/>
+ + <n id="18" Element="7" NumHydrogens="2" p="251.858231 264.441650">
+ <t p="251.858231 264.441650" LabelJustification="Left">
+ <s font="3" size="10" face="96">NH</s>
+ <s font="3" size="10" face="32">2</s>
+ </t>
+ </n>
+ - <b id="30" B="11" E="12"/>
+ - <b id="31" B="12" E="13"/>
+ - <b id="32" B="12" E="14"/>
+ - </fragment>
+ - <fragment id="15">
+ - <n id="16" Element="8" NumHydrogens="1" p="368.108398 279.441620">
+ - <t p="368.108398 279.441620" LabelJustification="Left">
+ - <s font="3" size="10" face="96">OH</s>
+ - </t>
+ - </n>
+ - <n id="17" p="394.088348 294.441589"/>
+ - <n id="18" Element="8" NumHydrogens="1" p="420.070129 279.441620">
+ - <t p="420.070129 279.441620" LabelJustification="Left">
+ - <s font="3" size="10" face="96">OH</s>
+ - </t>
+ - </n>
+ + <b id="32" B="15" E="16"/>
+ <b id="33" B="16" E="17"/>
+ - <b id="34" B="17" E="18"/>
+ + <b id="34" B="16" E="18"/>
+ </fragment>
+ <arrow id="19" BoundingBox="326.446075 277.941620 284.406555 277.941620" FillType="None" ArrowheadHead="Full" ArrowheadType="Angle" HeadSize="600" ArrowheadCenterSize="600" ArrowheadWidth="150" ArrowShaftSpacing="600" Head3D="325.946075 277.941620 0.000000" Tail3D="284.906555 277.941620 0.000000"/>
+ <graphic id="35" SupersededBy="19" GraphicType="Line" ArrowType="RetroSynthetic" HeadSize="600" BoundingBox="325.946075 277.941620 284.906555 277.941620"/>
- ket_simple_arrow_retro_arrow_sum_of_products.cdxml:SUCCEED
+ ket_simple_arrow_retro_arrow_sum_of_products.cdxml:FAILED
+ ---
+ +++
+ @@ -76,7 +76,7 @@
+ <graphic id="31" BoundingBox="737.557800 249.419342 737.557800 241.919342" GraphicType="Symbol" SymbolType="Plus"/>
+ <scheme>
+ <step ReactionStepReactants="4 10" ReactionStepProducts="16" ReactionStepArrows="25"/>
+ - <step ReactionStepReactants="20" ReactionStepProducts="16" ReactionStepArrows="49"/>
+ + <step ReactionStepReactants="20" ReactionStepProducts="4 10" ReactionStepArrows="49"/>
+ </scheme>
+ </page>
+ </CDXML>
Loading