From 2b7cf647e39988b3237cab5797b14f5e32b3c855 Mon Sep 17 00:00:00 2001 From: Zhirnoff Date: Thu, 31 Oct 2024 15:44:11 +0300 Subject: [PATCH 01/21] - added tests; - added expected snapshots; - added test files; --- .../cascade-reactions.spec.ts | 136 +++ ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 9215 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 36502 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 9212 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 36502 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 18963 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 36499 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 19565 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 19436 bytes ...ng-is-added-to-Canvas-1-chromium-linux.png | Bin 0 -> 3751 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 9215 bytes ...ng-is-added-to-Canvas-1-chromium-linux.png | Bin 0 -> 3751 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 9212 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 18963 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 36497 bytes ...nd-error-is-displayed-1-chromium-linux.png | Bin 0 -> 68547 bytes ...nd-error-is-displayed-1-chromium-linux.png | Bin 0 -> 84902 bytes ...rxn-v2000-single-reaction-1x0-expected.ket | 161 ++++ ...rxn-v2000-single-reaction-1x1-expected.ket | 494 +++++++++++ ...rxn-v2000-single-reaction-1x2-expected.ket | 790 ++++++++++++++++++ ...rxn-v3000-single-reaction-1x0-expected.ket | 161 ++++ ...rxn-v3000-single-reaction-1x1-expected.ket | 494 +++++++++++ ...rxn-v3000-single-reaction-1x2-expected.ket | 790 ++++++++++++++++++ .../rdf-mol-v2000-no-reaction-3-elements.rdf | 105 +++ .../rdf-rxn-v2000-single-reaction-0x0.rdf | 8 + .../rdf-rxn-v2000-single-reaction-1x0.rdf | 30 + .../rdf-rxn-v2000-single-reaction-1x1.rdf | 84 ++ .../rdf-rxn-v2000-single-reaction-1x2.rdf | 122 +++ .../rdf-mol-v3000-no-reaction-3-elements.rdf | 115 +++ .../rdf-rxn-v3000-single-reaction-0x0.rdf | 13 + .../rdf-rxn-v3000-single-reaction-1x0.rdf | 36 + .../rdf-rxn-v3000-single-reaction-1x1.rdf | 87 ++ .../rdf-rxn-v3000-single-reaction-1x2.rdf | 130 +++ 33 files changed, 3756 insertions(+) create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-03a4d-d-after-that-they-can-be-saved-loaded-to-KET-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-06e68-d-after-that-they-can-be-saved-loaded-to-KET-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-1869a-d-after-that-they-can-be-saved-loaded-to-KET-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-22bb2-d-after-that-they-can-be-saved-loaded-to-KET-2-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-247db-d-after-that-they-can-be-saved-loaded-to-KET-2-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-27733-d-after-that-they-can-be-saved-loaded-to-KET-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-4132e-d-after-that-they-can-be-saved-loaded-to-KET-2-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-899e4-d-after-that-they-can-be-saved-loaded-to-KET-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-98c04--0-can-be-loaded-nothing-is-added-to-Canvas-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-9c1e6-d-after-that-they-can-be-saved-loaded-to-KET-2-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-afa62--0-can-be-loaded-nothing-is-added-to-Canvas-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-eb00c-d-after-that-they-can-be-saved-loaded-to-KET-2-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-f8589-d-after-that-they-can-be-saved-loaded-to-KET-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-f93f9-d-after-that-they-can-be-saved-loaded-to-KET-2-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-el-46b33-L-V2000-cant-be-loaded-and-error-is-displayed-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-el-712ce-L-V3000-cant-be-loaded-and-error-is-displayed-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/test-data/KET/rdf-rxn-v2000-single-reaction-1x0-expected.ket create mode 100644 ketcher-autotests/tests/test-data/KET/rdf-rxn-v2000-single-reaction-1x1-expected.ket create mode 100644 ketcher-autotests/tests/test-data/KET/rdf-rxn-v2000-single-reaction-1x2-expected.ket create mode 100644 ketcher-autotests/tests/test-data/KET/rdf-rxn-v3000-single-reaction-1x0-expected.ket create mode 100644 ketcher-autotests/tests/test-data/KET/rdf-rxn-v3000-single-reaction-1x1-expected.ket create mode 100644 ketcher-autotests/tests/test-data/KET/rdf-rxn-v3000-single-reaction-1x2-expected.ket create mode 100644 ketcher-autotests/tests/test-data/RDF-V2000/rdf-mol-v2000-no-reaction-3-elements.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-0x0.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-1x0.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-1x1.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-1x2.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V3000/rdf-mol-v3000-no-reaction-3-elements.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-0x0.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x0.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x1.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x2.rdf diff --git a/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts b/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts new file mode 100644 index 0000000000..1c79f51966 --- /dev/null +++ b/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts @@ -0,0 +1,136 @@ +import { Page, test, expect } from '@playwright/test'; +import { + takeEditorScreenshot, + waitForPageInit, + selectClearCanvasTool, + openFileAndAddToCanvasAsNewProject, + selectTopPanelButton, + TopPanelButton, + openFile, + pressButton, +} from '@utils'; +import { closeErrorAndInfoModals } from '@utils/common/helpers'; +import { FileType, verifyFile } from '@utils/files/receiveFileComparisonData'; + +test.describe('Cascade Reactions', () => { + let page: Page; + + test.beforeAll(async ({ browser }) => { + const context = await browser.newContext(); + page = await context.newPage(); + + await waitForPageInit(page); + }); + + test.afterEach(async ({ context: _ }) => { + await closeErrorAndInfoModals(page); + await selectClearCanvasTool(page); + }); + + test.afterAll(async ({ browser }) => { + await Promise.all(browser.contexts().map((context) => context.close())); + }); + + test('Verify that RDF file with RXN V2000 empty reaction (0:0) can be loaded, nothing is added to Canvas', async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2102 + Description: RDF file with RXN V2000 empty reaction (0:0) can be loaded, nothing is added to Canvas. + */ + await openFileAndAddToCanvasAsNewProject( + 'RDF-V2000/rdf-rxn-v2000-single-reaction-0x0.rdf', + page, + ); + await takeEditorScreenshot(page); + }); + + test('Verify that RDF file with RXN V3000 empty reaction (0:0) can be loaded, nothing is added to Canvas', async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2102 + Description: RDF file with RXN V3000 empty reaction (0:0) can be loaded, nothing is added to Canvas. + */ + await openFileAndAddToCanvasAsNewProject( + 'RDF-V3000/rdf-rxn-v3000-single-reaction-0x0.rdf', + page, + ); + await takeEditorScreenshot(page); + }); + + test('Verify that RDF file with elements without reaction MOL V2000 cant be loaded and error is displayed', async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2102 + Description: RDF file with elements without reaction MOL V2000 can't be loaded and error is displayed - + Convert error! struct data not recognized as molecule, query, reaction or reaction query. + We have a bug https://github.com/epam/ketcher/issues/5273 + After fix we should update snapshot. + */ + await selectTopPanelButton(TopPanelButton.Open, page); + await openFile('RDF-V2000/rdf-mol-v2000-no-reaction-3-elements.rdf', page); + await pressButton(page, 'Open as New Project'); + await takeEditorScreenshot(page); + }); + + test('Verify that RDF file with elements without reaction MOL V3000 cant be loaded and error is displayed', async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2102 + Description: RDF file with elements without reaction MOL V3000 can't be loaded and error is displayed - + Convert error! struct data not recognized as molecule, query, reaction or reaction query. + */ + await selectTopPanelButton(TopPanelButton.Open, page); + await openFile('RDF-V3000/rdf-mol-v3000-no-reaction-3-elements.rdf', page); + await pressButton(page, 'Open as New Project'); + await takeEditorScreenshot(page); + }); + + const testCases = [ + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-1x0.rdf', + ketFile: 'KET/rdf-rxn-v2000-single-reaction-1x0-expected.ket', + testCaseDescription: 'RDF file with RXN V2000 single reactions (1:0)', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-1x1.rdf', + ketFile: 'KET/rdf-rxn-v2000-single-reaction-1x1-expected.ket', + testCaseDescription: 'RDF file with RXN V2000 single reactions (1:1)', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-1x2.rdf', + ketFile: 'KET/rdf-rxn-v2000-single-reaction-1x2-expected.ket', + testCaseDescription: 'RDF file with RXN V2000 single reactions (1:2)', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-1x0.rdf', + ketFile: 'KET/rdf-rxn-v3000-single-reaction-1x0-expected.ket', + testCaseDescription: 'RDF file with RXN V3000 single reactions (1:0)', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-1x1.rdf', + ketFile: 'KET/rdf-rxn-v3000-single-reaction-1x1-expected.ket', + testCaseDescription: 'RDF file with RXN V3000 single reactions (1:1)', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-1x2.rdf', + ketFile: 'KET/rdf-rxn-v3000-single-reaction-1x2-expected.ket', + testCaseDescription: 'RDF file with RXN V3000 single reactions (1:2)', + }, + ]; + + testCases.forEach(({ rdfFile, ketFile, testCaseDescription }) => { + test(`Verify that ${testCaseDescription} can be loaded, after that they can be saved/loaded to KET`, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2102 + Description: ${testCaseDescription} can be loaded, reactions are displayed on Canvas with a single filled arrow + and correct positions, after that they can be saved to KET with correct sizes and positions, after that loaded from KET with correct sizes and positions. + */ + await openFileAndAddToCanvasAsNewProject(rdfFile, page); + await takeEditorScreenshot(page); + await verifyFile( + page, + ketFile, + `tests/test-data/${ketFile}`, + FileType.KET, + ); + await openFileAndAddToCanvasAsNewProject(ketFile, page); + await takeEditorScreenshot(page); + }); + }); +}); diff --git a/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-03a4d-d-after-that-they-can-be-saved-loaded-to-KET-1-chromium-linux.png 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-8.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8 2 1 0 0 0 + 2 15 1 0 0 0 + 3 16 1 0 0 0 + 3 4 1 0 0 0 + 8 4 1 0 0 0 + 3 5 1 1 0 0 + 3 6 1 0 0 0 + 7 16 1 0 0 0 + 17 16 1 0 0 0 + 15 9 1 6 0 0 + 2 10 1 0 0 0 + 11 15 1 0 0 0 + 4 12 1 0 0 0 + 4 13 1 0 0 0 + 2 14 1 1 0 0 + 15 16 1 0 0 0 + 13 1 1 0 0 0 + 18 19 1 0 0 0 + 19 20 1 0 0 0 + 19 21 1 0 0 0 + 21 22 2 0 0 0 + 21 23 1 0 0 0 + 23 24 1 0 0 0 + 23 25 1 0 0 0 + 21 26 1 0 0 0 + 26 27 1 0 0 0 + 26 28 1 0 0 0 + 29 30 1 0 0 0 + 29 31 1 0 0 0 + 30 32 1 0 0 0 + 30 33 1 0 0 0 + 29 34 1 0 0 0 + 35 34 1 0 0 0 + 35 36 2 0 0 0 + 34 37 2 0 0 0 + 37 38 1 0 0 0 + 38 39 2 0 0 0 + 39 36 1 0 0 0 + 29 40 1 0 0 0 + 41 40 1 0 0 0 + 41 42 2 0 0 0 + 40 43 2 0 0 0 + 43 44 1 0 0 0 + 44 45 2 0 0 0 + 45 42 1 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAP 1 1 29 0 1 +M SAL 1 15 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 +M SAL 1 2 44 45 +M SMT 1 TBDPS +M SDS EXP 1 1 +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-0x0.rdf b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-0x0.rdf new file mode 100644 index 0000000000..45c33dd3e8 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-0x0.rdf @@ -0,0 +1,8 @@ +$RDFILE 1 +$DATM 09/25/24 15:41 +$RFMT +$RXN + + -INDIGO- 0925241541 + + 0 0 \ No newline at end of file diff --git a/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-1x0.rdf b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-1x0.rdf new file mode 100644 index 0000000000..8e80fd0801 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-1x0.rdf @@ -0,0 +1,30 @@ +$RDFILE 1 +$DATM +$RFMT +$RXN + + -INDIGO- 0911241926 + + 1 0 +$MOL + + -INDIGO-09112419262D + + 8 8 0 0 0 0 0 0 0 0999 V2000 + 10.6225 -13.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4885 -14.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7564 -14.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4885 -15.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6225 -15.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7564 -15.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8904 -15.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3545 -15.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 2 0 0 0 0 + 2 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 3 1 0 0 0 0 + 6 7 1 0 0 0 0 + 4 8 1 0 0 0 0 +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-1x1.rdf b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-1x1.rdf new file mode 100644 index 0000000000..ca2c96e403 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-1x1.rdf @@ -0,0 +1,84 @@ +$RDFILE +$DATM +$RFMT +$RXN + + -INDIGO- 0911241947 + + 1 1 +$MOL + + -INDIGO-09112419472D + + 10 9 0 0 0 0 0 0 0 0999 V2000 + 8.8816 -27.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7476 -26.6147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6137 -27.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7476 -25.6147 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8816 -25.1147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0156 -25.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8816 -24.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6137 -25.1147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4797 -25.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6137 -24.1147 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 + 2 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 + 4 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 +M END +$MOL + + -INDIGO-09112419472D + + 17 18 0 0 0 0 0 0 0 0999 V2000 + 18.3547 -25.3647 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 + 18.3547 -26.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.3547 -24.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.4887 -26.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.2207 -26.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.3547 -25.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8547 -24.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.8547 -24.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8547 -26.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.8547 -26.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3547 -25.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3547 -25.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8547 -26.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.8547 -26.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8547 -24.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.8547 -24.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.3547 -25.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 1 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 6 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 8 1 0 0 0 0 + 1 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 12 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 14 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 8 1 2 3 4 5 6 7 8 +M SAL 1 8 9 10 11 12 13 14 15 16 +M SAL 1 1 17 +M SMT 1 TBDPS +M SDS EXP 1 1 +M SAP 1 1 1 0 1 +M SDI 1 4 0.0000 0.0000 0.0000 0.0000 +M SDI 1 4 0.0000 0.0000 0.0000 0.0000 +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-1x2.rdf b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-1x2.rdf new file mode 100644 index 0000000000..5306c5d4d0 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-1x2.rdf @@ -0,0 +1,122 @@ +$RDFILE +$DATM +$RFMT +$RXN + + -INDIGO- 0911242016 + + 1 2 +$MOL + + -INDIGO-09112420162D + + 6 5 0 0 0 0 0 0 0 0999 V2000 + 10.2425 -20.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3761 -19.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3753 -18.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5104 -20.4422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6440 -19.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7776 -19.4434 0.0000 S 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 + 4 5 2 0 0 0 0 + 5 6 2 0 0 0 0 +M END +$MOL + + -INDIGO-09112420162D + + 13 14 0 0 0 0 0 0 0 0999 V2000 + 16.8035 -19.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.8035 -19.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.3029 -18.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.3043 -20.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3046 -20.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8914 -19.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 20.8428 -19.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.7084 -19.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.5748 -19.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.5756 -20.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.7100 -21.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.8436 -20.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8926 -21.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 4 0 0 0 0 + 6 7 4 0 0 0 0 + 7 8 4 0 0 0 0 + 8 9 4 0 0 0 0 + 9 10 4 0 0 0 0 + 10 11 4 0 0 0 0 + 11 12 4 0 0 0 0 + 12 13 4 0 0 0 0 + 13 5 4 0 0 0 0 + 12 7 4 0 0 0 0 +M END +$MOL + + -INDIGO-09112420162D + + 28 30 0 0 0 0 0 0 0 0999 V2000 + 36.6603 -22.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5277 -21.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.3923 -22.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5305 -20.7105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6659 -20.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7985 -20.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7957 -21.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9338 -20.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0662 -20.7009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2018 -20.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2044 -19.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3398 -18.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4724 -19.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6078 -18.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6106 -17.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7459 -17.1888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4780 -17.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4698 -20.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3342 -20.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.3981 -20.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.3103 -20.6225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 39.9816 -19.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 40.9814 -19.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 41.4840 -19.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 40.9864 -18.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.9864 -18.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.4839 -19.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5051 -19.2187 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 + 2 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 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 4 0 0 0 0 + 11 12 4 0 0 0 0 + 12 13 4 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 2 0 0 0 0 + 13 18 4 0 0 0 0 + 18 19 4 0 0 0 0 + 4 20 1 0 0 0 0 + 20 21 4 0 0 0 0 + 21 22 4 0 0 0 0 + 22 23 4 0 0 0 0 + 23 24 4 0 0 0 0 + 24 25 4 0 0 0 0 + 25 26 4 0 0 0 0 + 26 27 4 0 0 0 0 + 27 28 4 0 0 0 0 + 19 10 4 0 0 0 0 + 28 20 4 0 0 0 0 + 27 22 4 0 0 0 0 +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-mol-v3000-no-reaction-3-elements.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-mol-v3000-no-reaction-3-elements.rdf new file mode 100644 index 0000000000..39cf33bd4f --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-mol-v3000-no-reaction-3-elements.rdf @@ -0,0 +1,115 @@ +$RDFILE 1 +$DATM +$RFMT + + -INDIGO-08082412092D + + 0 0 0 0 0 0 0 0 0 0 0 V3000 +M V30 BEGIN CTAB +M V30 COUNTS 45 45 1 0 0 +M V30 BEGIN ATOM +M V30 1 O 4.89066 -7.41031 0.0 0 +M V30 2 C 7.94953 -8.52365 0.0 0 CFG=2 +M V30 3 C 6.21748 -9.52365 0.0 0 CFG=1 +M V30 4 C 6.21748 -8.52365 0.0 0 +M V30 5 H 5.87546 -10.4633 0.0 0 +M V30 6 O 5.23268 -9.35 0.0 0 +M V30 7 O 7.7263 -10.7897 0.0 0 +M V30 8 O 7.08351 -8.02365 0.0 0 +M V30 9 H 8.93434 -9.35 0.0 0 +M V30 10 O 8.29156 -7.58396 0.0 0 +M V30 11 O 8.29155 -10.4633 0.0 0 +M V30 12 H 5.23268 -8.6973 0.0 0 +M V30 13 C 5.87546 -7.58396 0.0 0 +M V30 14 H 8.93434 -8.6973 0.0 0 +M V30 15 C 7.94953 -9.52365 0.0 0 CFG=1 +M V30 16 C 7.08351 -10.0236 0.0 0 +M V30 17 H 6.44072 -10.7897 0.0 0 +M V30 18 C 24.3593 -8.69867 0.0 0 +M V30 19 N 24.8593 -9.56469 0.0 0 +M V30 20 C 24.3593 -10.4307 0.0 0 +M V30 21 P 25.8593 -9.56469 0.0 0 +M V30 22 O 25.8593 -10.5647 0.0 0 +M V30 23 N 25.8593 -8.56469 0.0 0 +M V30 24 C 26.7254 -8.06469 0.0 0 +M V30 25 C 24.9933 -8.06469 0.0 0 +M V30 26 N 26.8593 -9.56469 0.0 0 +M V30 27 C 27.3593 -8.69867 0.0 0 +M V30 28 C 27.3593 -10.4307 0.0 0 +M V30 29 Si 15.6157 -8.88531 0.0 0 +M V30 30 C 15.6157 -9.88531 0.0 0 +M V30 31 C 15.6157 -7.88531 0.0 0 +M V30 32 C 14.7496 -10.3853 0.0 0 +M V30 33 C 16.4817 -10.3853 0.0 0 +M V30 34 C 14.6157 -8.88531 0.0 0 +M V30 35 C 14.1157 -8.01928 0.0 0 +M V30 36 C 13.1157 -8.01928 0.0 0 +M V30 37 C 14.1157 -9.75133 0.0 0 +M V30 38 C 13.1157 -9.75133 0.0 0 +M V30 39 C 12.6157 -8.88531 0.0 0 +M V30 40 C 16.6157 -8.88531 0.0 0 +M V30 41 C 17.1157 -9.75133 0.0 0 +M V30 42 C 18.1157 -9.75133 0.0 0 +M V30 43 C 17.1157 -8.01928 0.0 0 +M V30 44 C 18.1157 -8.01928 0.0 0 +M V30 45 C 18.6157 -8.88531 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 8 2 +M V30 2 1 2 15 +M V30 3 1 3 16 +M V30 4 1 3 4 +M V30 5 1 8 4 +M V30 6 1 3 5 CFG=1 +M V30 7 1 3 6 +M V30 8 1 7 16 +M V30 9 1 17 16 +M V30 10 1 15 9 CFG=3 +M V30 11 1 2 10 +M V30 12 1 11 15 +M V30 13 1 4 12 +M V30 14 1 4 13 +M V30 15 1 2 14 CFG=1 +M V30 16 1 15 16 +M V30 17 1 13 1 +M V30 18 1 18 19 +M V30 19 1 19 20 +M V30 20 1 19 21 +M V30 21 2 21 22 +M V30 22 1 21 23 +M V30 23 1 23 24 +M V30 24 1 23 25 +M V30 25 1 21 26 +M V30 26 1 26 27 +M V30 27 1 26 28 +M V30 28 1 29 30 +M V30 29 1 29 31 +M V30 30 1 30 32 +M V30 31 1 30 33 +M V30 32 1 29 34 +M V30 33 1 35 34 +M V30 34 2 35 36 +M V30 35 2 34 37 +M V30 36 1 37 38 +M V30 37 2 38 39 +M V30 38 1 39 36 +M V30 39 1 29 40 +M V30 40 1 41 40 +M V30 41 2 41 42 +M V30 42 2 40 43 +M V30 43 1 43 44 +M V30 44 2 44 45 +M V30 45 1 45 42 +M V30 END BOND +M V30 BEGIN COLLECTION +M V30 MDLV30/STEABS ATOMS=(3 2 3 15) +M V30 END COLLECTION +M V30 BEGIN SGROUP +M V30 1 SUP 1 ATOMS=(17 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45) - +M V30 BRKXYZ=(9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000- +M V30 00 0.000000 0.000000) BRKXYZ=(9 0.000000 0.000000 0.000000 0.000000 0.- +M V30 000000 0.000000 0.000000 0.000000 0.000000) LABEL=TBDPS ESTATE=E SAP=(- +M V30 3 29 0 1) +M V30 END SGROUP +M V30 END CTAB +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-0x0.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-0x0.rdf new file mode 100644 index 0000000000..ae84bbb985 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-0x0.rdf @@ -0,0 +1,13 @@ +$RDFILE 1 +$DATM 09/25/24 15:42 +$RFMT +$RXN V3000 + + -INDIGO- 0925241542 + +M V30 COUNTS 0 0 +M V30 BEGIN REACTANT +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x0.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x0.rdf new file mode 100644 index 0000000000..9131de6535 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x0.rdf @@ -0,0 +1,36 @@ +$RDFILE 1 +$DATM +$RFMT +$RXN V3000 + + -INDIGO- 0911241928 + +M V30 COUNTS 1 0 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 10.6225 -13.6924 0.0 0 +M V30 2 C 11.4885 -14.1924 0.0 0 +M V30 3 C 9.75643 -14.1924 0.0 0 +M V30 4 C 11.4885 -15.1924 0.0 0 +M V30 5 C 10.6225 -15.6924 0.0 0 +M V30 6 C 9.75643 -15.1924 0.0 0 +M V30 7 C 8.89043 -15.6924 0.0 0 +M V30 8 C 12.3545 -15.6924 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 1 3 +M V30 3 2 2 4 +M V30 4 1 4 5 +M V30 5 2 5 6 +M V30 6 1 6 3 +M V30 7 1 6 7 +M V30 8 1 4 8 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x1.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x1.rdf new file mode 100644 index 0000000000..86a722480d --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x1.rdf @@ -0,0 +1,87 @@ +$RDFILE +$DATM +$RFMT +$RXN V3000 + + -INDIGO- 0911241945 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 10 9 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 7.89464 -19.3335 0.0 0 +M V30 2 N 8.76063 -18.8334 0.0 0 +M V30 3 C 9.62673 -19.3335 0.0 0 +M V30 4 P 8.76063 -17.8334 0.0 0 +M V30 5 N 7.89464 -17.3334 0.0 0 +M V30 6 C 7.02864 -17.8334 0.0 0 +M V30 7 C 7.89464 -16.3334 0.0 0 +M V30 8 N 9.62673 -17.3334 0.0 0 +M V30 9 C 10.4928 -17.8334 0.0 0 +M V30 10 C 9.62673 -16.3334 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 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 5 7 +M V30 7 1 4 8 +M V30 8 1 8 9 +M V30 9 1 8 10 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 17 18 1 0 0 +M V30 BEGIN ATOM +M V30 1 Si 16.9928 -17.5834 0.0 0 +M V30 2 C 16.9928 -18.5834 0.0 0 +M V30 3 C 16.9928 -16.5834 0.0 0 +M V30 4 C 16.1268 -19.0835 0.0 0 +M V30 5 C 17.8588 -19.0835 0.0 0 +M V30 6 C 15.9928 -17.5834 0.0 0 +M V30 7 C 15.4928 -16.7174 0.0 0 +M V30 8 C 14.4928 -16.7174 0.0 0 +M V30 9 C 15.4928 -18.4494 0.0 0 +M V30 10 C 14.4928 -18.4494 0.0 0 +M V30 11 C 13.9928 -17.5834 0.0 0 +M V30 12 C 17.9928 -17.5834 0.0 0 +M V30 13 C 18.4928 -18.4494 0.0 0 +M V30 14 C 19.4928 -18.4494 0.0 0 +M V30 15 C 18.4928 -16.7174 0.0 0 +M V30 16 C 19.4928 -16.7174 0.0 0 +M V30 17 C 19.9928 -17.5834 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 1 3 +M V30 3 1 2 4 +M V30 4 1 2 5 +M V30 5 1 1 6 +M V30 6 1 7 6 +M V30 7 2 7 8 +M V30 8 2 6 9 +M V30 9 1 9 10 +M V30 10 2 10 11 +M V30 11 1 11 8 +M V30 12 1 1 12 +M V30 13 1 13 12 +M V30 14 2 13 14 +M V30 15 2 12 15 +M V30 16 1 15 16 +M V30 17 2 16 17 +M V30 18 1 17 14 +M V30 END BOND +M V30 BEGIN SGROUP +M V30 1 SUP 1 ATOMS=(17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17) BRKXYZ=(9- +M V30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.0000- +M V30 00 0.000000) BRKXYZ=(9 0.000000 0.000000 0.000000 0.000000 0.000000 0.- +M V30 000000 0.000000 0.000000 0.000000) LABEL=TBDPS ESTATE=E SAP=(3 1 0 1) +M V30 END SGROUP +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x2.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x2.rdf new file mode 100644 index 0000000000..5dfd991c00 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x2.rdf @@ -0,0 +1,130 @@ +$RDFILE +$DATM +$RFMT +$RXN V3000 + + -INDIGO- 0911242017 + +M V30 COUNTS 1 2 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 10.2425 -20.4408 0.0 0 +M V30 2 C 9.37606 -19.9414 0.0 0 +M V30 3 C 9.37526 -18.9414 0.0 0 +M V30 4 N 8.51044 -20.4422 0.0 0 +M V30 5 C 7.64403 -19.9428 0.0 0 +M V30 6 S 6.77761 -19.4434 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 4 2 4 5 +M V30 5 2 5 6 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 16.8035 -19.356 0.0 0 +M V30 2 C 17.8035 -19.3552 0.0 0 +M V30 3 C 18.3029 -18.4888 0.0 0 +M V30 4 N 18.3043 -20.2208 0.0 0 +M V30 5 C 19.3046 -20.22 0.0 0 +M V30 6 N 19.8914 -19.4104 0.0 0 +M V30 7 C 20.8428 -19.7188 0.0 0 +M V30 8 C 21.7084 -19.2182 0.0 0 +M V30 9 C 22.5748 -19.7174 0.0 0 +M V30 10 C 22.5756 -20.7174 0.0 0 +M V30 11 C 21.71 -21.2181 0.0 0 +M V30 12 C 20.8436 -20.7188 0.0 0 +M V30 13 O 19.8926 -21.0288 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 4 1 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 4 8 9 +M V30 9 4 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 4 13 5 +M V30 14 4 12 7 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 28 30 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 36.6603 -22.2081 0.0 0 +M V30 2 C 37.5277 -21.7105 0.0 0 +M V30 3 C 38.3923 -22.2129 0.0 0 +M V30 4 N 37.5305 -20.7105 0.0 0 +M V30 5 C 36.6659 -20.2081 0.0 0 +M V30 6 C 35.7985 -20.7057 0.0 0 +M V30 7 O 35.7957 -21.7057 0.0 0 +M V30 8 C 34.9338 -20.2033 0.0 0 +M V30 9 O 34.0662 -20.7009 0.0 0 +M V30 10 C 33.2018 -20.1985 0.0 0 +M V30 11 C 33.2044 -19.1985 0.0 0 +M V30 12 C 32.3398 -18.6961 0.0 0 +M V30 13 C 31.4724 -19.1937 0.0 0 +M V30 14 C 30.6078 -18.6913 0.0 0 +M V30 15 C 30.6106 -17.6912 0.0 0 +M V30 16 N 29.7459 -17.1888 0.0 0 +M V30 17 O 31.478 -17.1936 0.0 0 +M V30 18 C 31.4698 -20.1937 0.0 0 +M V30 19 C 32.3342 -20.6961 0.0 0 +M V30 20 C 38.3981 -20.2129 0.0 0 +M V30 21 N 39.3103 -20.6225 0.0 0 +M V30 22 C 39.9816 -19.8811 0.0 0 +M V30 23 C 40.9814 -19.8837 0.0 0 +M V30 24 C 41.484 -19.0193 0.0 0 +M V30 25 C 40.9864 -18.1516 0.0 0 +M V30 26 C 39.9864 -18.149 0.0 0 +M V30 27 C 39.4839 -19.0137 0.0 0 +M V30 28 O 38.5051 -19.2187 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 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 6 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 1 13 14 +M V30 14 1 14 15 +M V30 15 1 15 16 +M V30 16 2 15 17 +M V30 17 4 13 18 +M V30 18 4 18 19 +M V30 19 1 4 20 +M V30 20 4 20 21 +M V30 21 4 21 22 +M V30 22 4 22 23 +M V30 23 4 23 24 +M V30 24 4 24 25 +M V30 25 4 25 26 +M V30 26 4 26 27 +M V30 27 4 27 28 +M V30 28 4 19 10 +M V30 29 4 28 20 +M V30 30 4 27 22 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END From 0bf93a6e53e1db38d3a4f9e4dec280016b2e0e87 Mon Sep 17 00:00:00 2001 From: Zhirnoff Date: Thu, 31 Oct 2024 15:45:41 +0300 Subject: [PATCH 02/21] - deleted unused import --- .../tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts b/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts index 1c79f51966..6d1f1556fc 100644 --- a/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts +++ b/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts @@ -1,4 +1,4 @@ -import { Page, test, expect } from '@playwright/test'; +import { Page, test } from '@playwright/test'; import { takeEditorScreenshot, waitForPageInit, From f8627ba2d4a14f42f3992149d433f3fa27fde6b3 Mon Sep 17 00:00:00 2001 From: Zhirnoff Date: Thu, 31 Oct 2024 18:44:32 +0300 Subject: [PATCH 03/21] - added tests; - added expected snapshots; - added test files; --- .../cascade-reactions.spec.ts | 166 + ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 21457 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 6936 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 46803 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 25848 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 6513 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 36905 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 21457 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 46920 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 15931 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 36905 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 6936 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 6513 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 36887 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 36887 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 25855 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 25749 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 31682 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 15915 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 25855 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 6513 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 25001 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 46897 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 25066 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 15915 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 21461 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 46659 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 6936 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 15931 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 21461 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 25848 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 25858 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 31683 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 31683 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 6936 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 31682 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 6513 bytes ...-cascade-reaction-2-1-1-atoms-expected.ket | 151 + ...-cascade-reaction-3-1-1-atoms-expected.ket | 177 + ...n-v2000-single-reaction-24x24-expected.ket | 12031 ++++++++++++++++ ...rxn-v2000-single-reaction-2x0-expected.ket | 469 + ...rxn-v2000-single-reaction-2x1-expected.ket | 813 ++ ...rxn-v2000-single-reaction-2x2-expected.ket | 913 ++ ...rxn-v2000-single-reaction-3x1-expected.ket | 392 + ...rxn-v2000-single-reaction-3x3-expected.ket | 1571 ++ ...-rxn-v2000-single-reactions-4-expected.ket | 966 ++ ...-cascade-reaction-2-1-1-atoms-expected.ket | 151 + ...-cascade-reaction-3-1-1-atoms-expected.ket | 177 + ...n-v3000-single-reaction-24x24-expected.ket | 12031 ++++++++++++++++ ...rxn-v3000-single-reaction-2x0-expected.ket | 469 + ...rxn-v3000-single-reaction-2x1-expected.ket | 813 ++ ...rxn-v3000-single-reaction-2x2-expected.ket | 913 ++ ...rxn-v3000-single-reaction-3x1-expected.ket | 392 + ...rxn-v3000-single-reaction-3x3-expected.ket | 1571 ++ ...-rxn-v3000-single-reactions-4-expected.ket | 966 ++ ...rxn-v2000-cascade-reaction-2-1-1-atoms.rdf | 49 + ...rxn-v2000-cascade-reaction-3-1-1-atoms.rdf | 56 + .../rdf-rxn-v2000-single-reaction-24x24.rdf | 1784 +++ .../rdf-rxn-v2000-single-reaction-2x0.rdf | 71 + .../rdf-rxn-v2000-single-reaction-2x1.rdf | 120 + .../rdf-rxn-v2000-single-reaction-2x2.rdf | 144 + .../rdf-rxn-v2000-single-reaction-3x1.rdf | 69 + .../rdf-rxn-v2000-single-reaction-3x3.rdf | 238 + .../rdf-rxn-v2000-single-reactions-4.rdf | 174 + ...rxn-v3000-cascade-reaction-2-1-1-atoms.rdf | 64 + ...rxn-v3000-cascade-reaction-3-1-1-atoms.rdf | 72 + .../rdf-rxn-v3000-single-reaction-24x24.rdf | 1837 +++ .../rdf-rxn-v3000-single-reaction-2x0.rdf | 77 + .../rdf-rxn-v3000-single-reaction-2x1.rdf | 128 + .../rdf-rxn-v3000-single-reaction-2x2.rdf | 152 + .../rdf-rxn-v3000-single-reaction-3x1.rdf | 78 + .../rdf-rxn-v3000-single-reaction-3x3.rdf | 245 + .../rdf-rxn-v3000-single-reactions-4.rdf | 204 + 73 files changed, 40694 insertions(+) create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-0611b-d-after-that-they-can-be-saved-loaded-to-KET-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-122e3-d-after-that-they-can-be-saved-loaded-to-KET-2-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-198be-d-after-that-they-can-be-saved-loaded-to-KET-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-1c9a4-d-after-that-they-can-be-saved-loaded-to-KET-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-2885e-d-after-that-they-can-be-saved-loaded-to-KET-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-2a40f-d-after-that-they-can-be-saved-loaded-to-KET-2-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-31d7b-d-after-that-they-can-be-saved-loaded-to-KET-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-34c3b-d-after-that-they-can-be-saved-loaded-to-KET-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-3afae-d-after-that-they-can-be-saved-loaded-to-KET-2-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-3b51d-d-after-that-they-can-be-saved-loaded-to-KET-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-41fb3-d-after-that-they-can-be-saved-loaded-to-KET-2-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-4fc93-d-after-that-they-can-be-saved-loaded-to-KET-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-5123b-d-after-that-they-can-be-saved-loaded-to-KET-2-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-54f2e-d-after-that-they-can-be-saved-loaded-to-KET-1-chromium-linux.png create mode 100644 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ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-7878e-d-after-that-they-can-be-saved-loaded-to-KET-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-79741-d-after-that-they-can-be-saved-loaded-to-KET-2-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-79e12-d-after-that-they-can-be-saved-loaded-to-KET-2-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-RDF-file-with-RX-7b0ed-d-after-that-they-can-be-saved-loaded-to-KET-2-chromium-linux.png create mode 100644 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ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-2x2.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-3x1.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-3x3.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reactions-4.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1-atoms.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-3-1-1-atoms.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-24x24.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-2x0.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-2x1.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-2x2.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-3x1.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-3x3.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reactions-4.rdf diff --git a/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts b/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts index 6d1f1556fc..54e6c357a2 100644 --- a/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts +++ b/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts @@ -97,6 +97,31 @@ test.describe('Cascade Reactions', () => { ketFile: 'KET/rdf-rxn-v2000-single-reaction-1x2-expected.ket', testCaseDescription: 'RDF file with RXN V2000 single reactions (1:2)', }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-2x0.rdf', + ketFile: 'KET/rdf-rxn-v2000-single-reaction-2x0-expected.ket', + testCaseDescription: 'RDF file with RXN V2000 single reactions (2:0)', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-2x1.rdf', + ketFile: 'KET/rdf-rxn-v2000-single-reaction-2x1-expected.ket', + testCaseDescription: 'RDF file with RXN V2000 single reactions (2:1)', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-2x2.rdf', + ketFile: 'KET/rdf-rxn-v2000-single-reaction-2x2-expected.ket', + testCaseDescription: 'RDF file with RXN V2000 single reactions (2:2)', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-3x1.rdf', + ketFile: 'KET/rdf-rxn-v2000-single-reaction-3x1-expected.ket', + testCaseDescription: 'RDF file with RXN V2000 single reactions (3:1)', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-3x3.rdf', + ketFile: 'KET/rdf-rxn-v2000-single-reaction-3x3-expected.ket', + testCaseDescription: 'RDF file with RXN V2000 single reactions (3:3)', + }, { rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-1x0.rdf', ketFile: 'KET/rdf-rxn-v3000-single-reaction-1x0-expected.ket', @@ -112,6 +137,31 @@ test.describe('Cascade Reactions', () => { ketFile: 'KET/rdf-rxn-v3000-single-reaction-1x2-expected.ket', testCaseDescription: 'RDF file with RXN V3000 single reactions (1:2)', }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-2x0.rdf', + ketFile: 'KET/rdf-rxn-v3000-single-reaction-2x0-expected.ket', + testCaseDescription: 'RDF file with RXN V3000 single reactions (2:0)', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-2x1.rdf', + ketFile: 'KET/rdf-rxn-v3000-single-reaction-2x1-expected.ket', + testCaseDescription: 'RDF file with RXN V3000 single reactions (2:1)', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-2x2.rdf', + ketFile: 'KET/rdf-rxn-v3000-single-reaction-2x2-expected.ket', + testCaseDescription: 'RDF file with RXN V3000 single reactions (2:2)', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-3x1.rdf', + ketFile: 'KET/rdf-rxn-v3000-single-reaction-3x1-expected.ket', + testCaseDescription: 'RDF file with RXN V3000 single reactions (3:1)', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-3x3.rdf', + ketFile: 'KET/rdf-rxn-v3000-single-reaction-3x3-expected.ket', + testCaseDescription: 'RDF file with RXN V3000 single reactions (3:3)', + }, ]; testCases.forEach(({ rdfFile, ketFile, testCaseDescription }) => { @@ -133,4 +183,120 @@ test.describe('Cascade Reactions', () => { await takeEditorScreenshot(page); }); }); + + const testCases1 = [ + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-24x24.rdf', + ketFile: 'KET/rdf-rxn-v2000-single-reaction-24x24-expected.ket', + testCaseDescription: 'RDF file with RXN V2000 single reactions (24:24)', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-24x24.rdf', + ketFile: 'KET/rdf-rxn-v3000-single-reaction-24x24-expected.ket', + testCaseDescription: 'RDF file with RXN V3000 single reactions (24:24)', + }, + ]; + + testCases1.forEach(({ rdfFile, ketFile, testCaseDescription }) => { + test(`Verify that ${testCaseDescription} can be loaded, after that they can be saved/loaded to KET`, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2102 + Description: ${testCaseDescription} can be loaded, reactions are displayed on Canvas with a single filled arrow + and correct positions, after that they can be saved to KET with correct sizes and positions, after that loaded from KET with correct sizes and positions. + */ + await openFileAndAddToCanvasAsNewProject(rdfFile, page); + await takeEditorScreenshot(page); + await verifyFile( + page, + ketFile, + `tests/test-data/${ketFile}`, + FileType.KET, + ); + await openFileAndAddToCanvasAsNewProject(ketFile, page); + await takeEditorScreenshot(page); + }); + }); + + const testCases2 = [ + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reactions-4.rdf', + ketFile: 'KET/rdf-rxn-v2000-single-reactions-4-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 4 single reactions (1:1, 2:2, 1:0, 2:0)', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reactions-4.rdf', + ketFile: 'KET/rdf-rxn-v3000-single-reactions-4-expected.ket', + testCaseDescription: + 'RDF file with RXN V3000 4 single reactions (1:1, 2:2, 1:0, 2:0)', + }, + ]; + + testCases2.forEach(({ rdfFile, ketFile, testCaseDescription }) => { + test(`Verify that ${testCaseDescription} can be loaded, after that they can be saved/loaded to KET`, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2102 + Description: ${testCaseDescription} can be loaded, reactions are displayed on Canvas with a single filled arrow + and correct positions, after that they can be saved to KET with correct sizes and positions, after that loaded from KET with correct sizes and positions. + */ + await openFileAndAddToCanvasAsNewProject(rdfFile, page); + await takeEditorScreenshot(page); + await verifyFile( + page, + ketFile, + `tests/test-data/${ketFile}`, + FileType.KET, + ); + await openFileAndAddToCanvasAsNewProject(ketFile, page); + await takeEditorScreenshot(page); + }); + }); + + const testCases3 = [ + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-1-1-atoms.rdf', + ketFile: 'KET/rdf-rxn-v2000-cascade-reaction-2-1-1-atoms-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 single cascade reaction 2-1-1 with atoms', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-3-1-1-atoms.rdf', + ketFile: 'KET/rdf-rxn-v2000-cascade-reaction-3-1-1-atoms-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 single cascade reaction 3-1-1 with atoms', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1-atoms.rdf', + ketFile: 'KET/rdf-rxn-v3000-cascade-reaction-2-1-1-atoms-expected.ket', + testCaseDescription: + 'RDF file with RXN V3000 single cascade reaction 2-1-1 with atoms', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-3-1-1-atoms.rdf', + ketFile: 'KET/rdf-rxn-v3000-cascade-reaction-3-1-1-atoms-expected.ket', + testCaseDescription: + 'RDF file with RXN V3000 single cascade reaction 3-1-1 with atoms', + }, + ]; + + testCases3.forEach(({ rdfFile, ketFile, testCaseDescription }) => { + test(`Verify that ${testCaseDescription} can be loaded, after that they can be saved/loaded to KET`, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2102 + Description: ${testCaseDescription} RDF file with RXN V2000/V3000 single cascade reaction 2-1-1 and 3-1-1 with atoms can be loaded, reactions are displayed on Canvas with + Multi-Tailed and filled single arrows, verify that sizes of arrows are correct (single arrow: length = 7, Multi-Tailed arrow: head = 6.5, tail = 0.5, spine = 2.5). + We have a bug https://github.com/epam/Indigo/issues/2583 after fix we need update snapshots and test files. + */ + await openFileAndAddToCanvasAsNewProject(rdfFile, page); 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zb^wdOpBOj@cqOz>(8sA?s}ZeC6L}ZV167#0_m$@O)zjZt+@XPK%w#etC^`x3T4Rz@ z5I-Df%IqH|?=1ou*Iyqm_RaC4Eq12rGG`pvRd~Vd0js1TqFh=amrM%@&&QimadYp( zZ(#U7H_dMbG1h!dvRt`Z#ci7Y=i( zMJ))~(rb9dknpM(E86b<=}OlMZR}cf9X3!7g3?I^qpZCYmmY8NZ1ejThE%ya%hXz2(lInxfdgpdM4@ zRDuMh@@LX7wPc7%W4w}r1fVy;D$PMJ3*G&fC)=F&YC_OYTogQSaeX4QLC}Z7ut{}5 z#JB=QpKdhb#*7T`@*4h87BbkGZ+ZlI|JmiX+d?AtFsKdT+4nfN!^rzFuaA~=02b)H zZ@k|m@-$exCVuAObxHjl_bR{iz53(VcIcMMfY)_~5 z!;~<8V<+@7~5Z`10deV+C`zTu~|kz4p95?%ZFd(cg;mZwG4A zLD+NfQ9Y|6}jJCd;;ng1Kr|#?R8PIua Date: Fri, 1 Nov 2024 15:49:55 +0300 Subject: [PATCH 04/21] - added tests; - added expected snapshots; - added test files; --- .../cascade-reactions.spec.ts | 450 ++ ...d-not-added-to-Canvas-1-chromium-linux.png | Bin 0 -> 14484 bytes ...d-not-added-to-Canvas-1-chromium-linux.png | Bin 0 -> 18697 bytes ...d-not-added-to-Canvas-1-chromium-linux.png | Bin 0 -> 10318 bytes ...d-not-added-to-Canvas-1-chromium-linux.png | Bin 0 -> 14703 bytes ...d-not-added-to-Canvas-1-chromium-linux.png | Bin 0 -> 14753 bytes ...d-not-added-to-Canvas-1-chromium-linux.png | Bin 0 -> 14495 bytes ...d-not-added-to-Canvas-1-chromium-linux.png | Bin 0 -> 18790 bytes ...d-not-added-to-Canvas-1-chromium-linux.png | Bin 0 -> 10318 bytes ...pen-Structure-Preview-1-chromium-linux.png | Bin 0 -> 74401 bytes ...pen-Structure-Preview-1-chromium-linux.png | Bin 0 -> 73118 bytes ...pen-Structure-Preview-1-chromium-linux.png | Bin 0 -> 73118 bytes ...2-different-RDF-files-2-chromium-linux.png | Bin 0 -> 40169 bytes ...2-different-RDF-files-1-chromium-linux.png | Bin 0 -> 40257 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 31908 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 31959 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 35181 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 21547 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 27154 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 30065 bytes 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...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 53151 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 30914 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 31099 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 27238 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 27291 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 27121 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 31228 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 21515 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 21552 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 41096 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 25020 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 35336 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 27291 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 35444 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 25030 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 27238 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 28814 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 37033 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 37059 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 30532 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 37097 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 41145 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 11057 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 30127 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 21552 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 32659 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 27327 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 27168 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 52998 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 30931 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 32557 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 21567 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 28654 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 27121 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 27168 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 31156 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 0 -> 16641 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 0 -> 16641 bytes ...e-1-or-reactions-2-case-1-new-expected.ket | 1031 +++ ...e-1-or-reactions-2-case-2-new-expected.ket | 1186 ++++ ...e-1-or-reactions-2-case-3-new-expected.ket | 1031 +++ ...e-1-or-reactions-2-case-4-new-expected.ket | 1186 ++++ ...e-1-or-reactions-2-case-5-new-expected.ket | 1031 +++ ...e-1-or-reactions-2-case-6-new-expected.ket | 1031 +++ ...-and-rdf-rxn-v3000-single-reaction-1x1.ket | 1331 ++++ ...-v2000-cascade-reaction-2-1-1-expected.ket | 855 +++ ...2000-cascade-reaction-2-1-2-1-expected.ket | 1051 +++ ...-v2000-cascade-reaction-2-2-1-expected.ket | 1072 +++ ...2000-cascade-reaction-2-2-3-1-expected.ket | 1238 ++++ ...-v2000-cascade-reaction-2-3-1-expected.ket | 1267 ++++ ...2000-cascade-reaction-2-3-4-1-expected.ket | 1485 ++++ ...xn-v2000-cascade-reaction-7-1-expected.ket | 5311 ++++++++++++++ ...000-cascade-reaction-tails-12-expected.ket | 6235 +++++++++++++++++ ...2000-cascade-reaction-tails-5-expected.ket | 1073 +++ ...-cascade-reactions-2-single-2-expected.ket | 2302 ++++++ ...rxn-v2000-cascade-reactions-3-expected.ket | 2873 ++++++++ ...eact-2-2+-elements-case-1-new-expected.ket | 1276 ++++ ...eact-2-2+-elements-case-2-new-expected.ket | 1276 ++++ ...eact-2-2+-elements-case-3-new-expected.ket | 1276 ++++ ...eact-2-2+-elements-case-4-new-expected.ket | 1276 ++++ ...eact-2-2+-elements-case-5-new-expected.ket | 1276 ++++ ...eact-2-2+-elements-case-6-new-expected.ket | 1276 ++++ ...-reaction-with-same-reactants-expected.ket | 814 +++ ...le-reaction-with-abbreviation-expected.ket | 1344 ++++ ...-v3000-cascade-reaction-2-1-1-expected.ket | 855 +++ ...3000-cascade-reaction-2-1-2-1-expected.ket | 1051 +++ ...-v3000-cascade-reaction-2-2-1-expected.ket | 1072 +++ ...3000-cascade-reaction-2-2-3-1-expected.ket | 1238 ++++ ...-v3000-cascade-reaction-2-3-1-expected.ket | 1267 ++++ ...3000-cascade-reaction-2-3-4-1-expected.ket | 1485 ++++ ...xn-v3000-cascade-reaction-7-1-expected.ket | 5311 ++++++++++++++ ...000-cascade-reaction-tails-12-expected.ket | 6235 +++++++++++++++++ ...3000-cascade-reaction-tails-5-expected.ket | 1073 +++ ...-cascade-reactions-2-single-2-expected.ket | 2302 ++++++ ...rxn-v3000-cascade-reactions-3-expected.ket | 2873 ++++++++ ...00-cascade-1-or-reactions-2-case-1-new.rdf | 240 + ...00-cascade-1-or-reactions-2-case-2-new.rdf | 238 + ...00-cascade-1-or-reactions-2-case-3-new.rdf | 238 + ...00-cascade-1-or-reactions-2-case-4-new.rdf | 238 + ...00-cascade-1-or-reactions-2-case-5-new.rdf | 238 + ...00-cascade-1-or-reactions-2-case-6-new.rdf | 238 + ...-rxn-v2000-cascade-1-single-1-reagents.rdf | 177 + ...-v2000-cascade-reaction-2-1-1-reagents.rdf | 130 + .../rdf-rxn-v2000-cascade-reaction-2-1-1.rdf | 159 + ...rdf-rxn-v2000-cascade-reaction-2-1-2-1.rdf | 186 + .../rdf-rxn-v2000-cascade-reaction-2-2-1.rdf | 206 + ...rdf-rxn-v2000-cascade-reaction-2-2-3-1.rdf | 228 + .../rdf-rxn-v2000-cascade-reaction-2-3-1.rdf | 268 + ...rdf-rxn-v2000-cascade-reaction-2-3-4-1.rdf | 298 + .../rdf-rxn-v2000-cascade-reaction-7-1.rdf | 1233 ++++ ...df-rxn-v2000-cascade-reaction-tails-12.rdf | 1264 ++++ ...rdf-rxn-v2000-cascade-reaction-tails-5.rdf | 258 + ...rxn-v2000-cascade-reactions-2-single-2.rdf | 425 ++ .../rdf-rxn-v2000-cascade-reactions-3.rdf | 589 ++ ...-prod-1-react-2-2+-elements-case-1-new.rdf | 250 + ...-prod-1-react-2-2+-elements-case-2-new.rdf | 250 + ...-prod-1-react-2-2+-elements-case-3-new.rdf | 250 + ...-prod-1-react-2-2+-elements-case-4-new.rdf | 250 + ...-prod-1-react-2-2+-elements-case-5-new.rdf | 250 + ...-prod-1-react-2-2+-elements-case-6-new.rdf | 250 + ...2000-root-reaction-with-same-reactants.rdf | 155 + ...xn-v2000-single-reaction-reagent-1x1x1.rdf | 47 + ...n-v2000-single-reaction-reagents-2x2x2.rdf | 84 + ...2000-single-reaction-with-abbreviation.rdf | 234 + ...-rxn-v3000-cascade-1-single-1-reagents.rdf | 210 + ...-v3000-cascade-reaction-2-1-1-reagents.rdf | 153 + .../rdf-rxn-v3000-cascade-reaction-2-1-1.rdf | 176 + ...rdf-rxn-v3000-cascade-reaction-2-1-2-1.rdf | 202 + .../rdf-rxn-v3000-cascade-reaction-2-2-1.rdf | 222 + ...rdf-rxn-v3000-cascade-reaction-2-2-3-1.rdf | 246 + .../rdf-rxn-v3000-cascade-reaction-2-3-1.rdf | 287 + ...rdf-rxn-v3000-cascade-reaction-2-3-4-1.rdf | 318 + .../rdf-rxn-v3000-cascade-reaction-7-1.rdf | 1317 ++++ ...df-rxn-v3000-cascade-reaction-tails-12.rdf | 1404 ++++ ...rdf-rxn-v3000-cascade-reaction-tails-5.rdf | 295 + ...rxn-v3000-cascade-reactions-2-single-2.rdf | 471 ++ .../rdf-rxn-v3000-cascade-reactions-3.rdf | 659 ++ ...xn-v3000-single-reaction-reagent-1x1x1.rdf | 57 + ...n-v3000-single-reaction-reagents-2x2x2.rdf | 98 + 167 files changed, 82601 insertions(+) create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Load-RDF-RXN-V2000-file-wit-1e93e--reagents-are-ignored-and-not-added-to-Canvas-1-chromium-linux.png create mode 100644 ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Load-RDF-RXN-V2000-file-wit-3727c--reagents-are-ignored-and-not-added-to-Canvas-1-chromium-linux.png create mode 100644 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ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-reagent-1x1x1.rdf create mode 100644 ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-reagents-2x2x2.rdf diff --git a/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts b/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts index 54e6c357a2..1c812f1de4 100644 --- a/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts +++ b/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts @@ -1,3 +1,4 @@ +/* eslint-disable no-magic-numbers */ import { Page, test } from '@playwright/test'; import { takeEditorScreenshot, @@ -8,6 +9,7 @@ import { TopPanelButton, openFile, pressButton, + openFileAndAddToCanvas, } from '@utils'; import { closeErrorAndInfoModals } from '@utils/common/helpers'; import { FileType, verifyFile } from '@utils/files/receiveFileComparisonData'; @@ -299,4 +301,452 @@ test.describe('Cascade Reactions', () => { await takeEditorScreenshot(page); }); }); + + const testCases4 = [ + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-1-1.rdf', + ketFile: 'KET/rdf-rxn-v2000-cascade-reaction-2-1-1-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 single cascade reaction 2-1-1', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-2-1.rdf', + ketFile: 'KET/rdf-rxn-v2000-cascade-reaction-2-2-1-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 single cascade reaction 2-2-1', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-3-1.rdf', + ketFile: 'KET/rdf-rxn-v2000-cascade-reaction-2-3-1-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 single cascade reaction 2-3-1', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-1-2-1.rdf', + ketFile: 'KET/rdf-rxn-v2000-cascade-reaction-2-1-2-1-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 single cascade reaction 2-1-2-1', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-2-3-1.rdf', + ketFile: 'KET/rdf-rxn-v2000-cascade-reaction-2-2-3-1-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 single cascade reaction 2-2-3-1', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-3-4-1.rdf', + ketFile: 'KET/rdf-rxn-v2000-cascade-reaction-2-3-4-1-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 single cascade reaction 2-3-4-1', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-7-1.rdf', + ketFile: 'KET/rdf-rxn-v2000-cascade-reaction-7-1-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 single cascade reaction 7-1', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-tails-5.rdf', + ketFile: 'KET/rdf-rxn-v2000-cascade-reaction-tails-5-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 single cascade reaction 5 tails', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-tails-12.rdf', + ketFile: 'KET/rdf-rxn-v2000-cascade-reaction-tails-12-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 single cascade reaction 12 tails', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1.rdf', + ketFile: 'KET/rdf-rxn-v3000-cascade-reaction-2-1-1-expected.ket', + testCaseDescription: + 'RDF file with RXN V3000 single cascade reaction 2-1-1', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-2-1.rdf', + ketFile: 'KET/rdf-rxn-v3000-cascade-reaction-2-2-1-expected.ket', + testCaseDescription: + 'RDF file with RXN V3000 single cascade reaction 2-2-1', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-3-1.rdf', + ketFile: 'KET/rdf-rxn-v3000-cascade-reaction-2-3-1-expected.ket', + testCaseDescription: + 'RDF file with RXN V3000 single cascade reaction 2-3-1', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-2-1.rdf', + ketFile: 'KET/rdf-rxn-v3000-cascade-reaction-2-1-2-1-expected.ket', + testCaseDescription: + 'RDF file with RXN V3000 single cascade reaction 2-1-2-1', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-2-3-1.rdf', + ketFile: 'KET/rdf-rxn-v3000-cascade-reaction-2-2-3-1-expected.ket', + testCaseDescription: + 'RDF file with RXN V3000 single cascade reaction 2-2-3-1', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-3-4-1.rdf', + ketFile: 'KET/rdf-rxn-v3000-cascade-reaction-2-3-4-1-expected.ket', + testCaseDescription: + 'RDF file with RXN V3000 single cascade reaction 2-3-4-1', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-7-1.rdf', + ketFile: 'KET/rdf-rxn-v3000-cascade-reaction-7-1-expected.ket', + testCaseDescription: + 'RDF file with RXN V3000 single cascade reaction 7-1', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-5.rdf', + ketFile: 'KET/rdf-rxn-v3000-cascade-reaction-tails-5-expected.ket', + testCaseDescription: + 'RDF file with RXN V3000 single cascade reaction 5 tails', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-12.rdf', + ketFile: 'KET/rdf-rxn-v3000-cascade-reaction-tails-12-expected.ket', + testCaseDescription: + 'RDF file with RXN V3000 single cascade reaction 12 tails', + }, + ]; + + testCases4.forEach(({ rdfFile, ketFile, testCaseDescription }) => { + test(`Verify that ${testCaseDescription} can be loaded, after that they can be saved/loaded to KET`, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2102 + Description: ${testCaseDescription} RDF file with RXN V2000/V3000 single cascade reaction 2-1-1 and 3-1-1 with atoms can be loaded, reactions are displayed on Canvas with + Multi-Tailed and filled single arrows, verify that sizes of arrows are correct (single arrow: length = 7, Multi-Tailed arrow: head = 6.5, tail = 0.5, spine = 2.5). + */ + await openFileAndAddToCanvasAsNewProject(rdfFile, page); + await takeEditorScreenshot(page); + await verifyFile( + page, + ketFile, + `tests/test-data/${ketFile}`, + FileType.KET, + ); + await openFileAndAddToCanvasAsNewProject(ketFile, page); + await takeEditorScreenshot(page); + }); + }); + + const testCases5 = [ + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reactions-3.rdf', + ketFile: 'KET/rdf-rxn-v2000-cascade-reactions-3-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 3 cascade reactions together', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reactions-2-single-2.rdf', + ketFile: 'KET/rdf-rxn-v2000-cascade-reactions-2-single-2-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 2 cascade and 2 single reactions', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reactions-3.rdf', + ketFile: 'KET/rdf-rxn-v3000-cascade-reactions-3-expected.ket', + testCaseDescription: + 'RDF file with RXN V3000 3 cascade reactions together', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reactions-2-single-2.rdf', + ketFile: 'KET/rdf-rxn-v3000-cascade-reactions-2-single-2-expected.ket', + testCaseDescription: + 'RDF file with RXN V3000 2 cascade and 2 single reactions', + }, + ]; + + testCases5.forEach(({ rdfFile, ketFile, testCaseDescription }) => { + test(`Verify that ${testCaseDescription} can be loaded, after that they can be saved/loaded to KET`, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2102 + Description: ${testCaseDescription} can be loaded, reactions are displayed on Canvas with a single filled arrow + and correct positions, after that they can be saved to KET with correct sizes and positions, after that loaded from KET with correct sizes and positions. + */ + await openFileAndAddToCanvasAsNewProject(rdfFile, page); + await takeEditorScreenshot(page); + await verifyFile( + page, + ketFile, + `tests/test-data/${ketFile}`, + FileType.KET, + ); + await openFileAndAddToCanvasAsNewProject(ketFile, page); + await takeEditorScreenshot(page); + }); + }); + + const testCases6 = [ + { + rdfFile: + 'RDF-V2000/rdf-rxn-v2000-prod-1-react-2-2+-elements-case-1-new.rdf', + ketFile: + 'KET/rdf-rxn-v2000-prod-1-react-2-2+-elements-case-1-new-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 3 reactions where 1 product of 1 reaction is matched to 2 same reactants of another 2 reactions by 2+ elements (case 1)', + }, + { + rdfFile: + 'RDF-V2000/rdf-rxn-v2000-prod-1-react-2-2+-elements-case-2-new.rdf', + ketFile: + 'KET/rdf-rxn-v2000-prod-1-react-2-2+-elements-case-2-new-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 3 reactions where 1 product of 1 reaction is matched to 2 same reactants of another 2 reactions by 2+ elements (case 2)', + }, + { + rdfFile: + 'RDF-V2000/rdf-rxn-v2000-prod-1-react-2-2+-elements-case-3-new.rdf', + ketFile: + 'KET/rdf-rxn-v2000-prod-1-react-2-2+-elements-case-3-new-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 3 reactions where 1 product of 1 reaction is matched to 2 same reactants of another 2 reactions by 2+ elements (case 3)', + }, + { + rdfFile: + 'RDF-V2000/rdf-rxn-v2000-prod-1-react-2-2+-elements-case-4-new.rdf', + ketFile: + 'KET/rdf-rxn-v2000-prod-1-react-2-2+-elements-case-4-new-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 3 reactions where 1 product of 1 reaction is matched to 2 same reactants of another 2 reactions by 2+ elements (case 4)', + }, + { + rdfFile: + 'RDF-V2000/rdf-rxn-v2000-prod-1-react-2-2+-elements-case-5-new.rdf', + ketFile: + 'KET/rdf-rxn-v2000-prod-1-react-2-2+-elements-case-5-new-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 3 reactions where 1 product of 1 reaction is matched to 2 same reactants of another 2 reactions by 2+ elements (case 5)', + }, + { + rdfFile: + 'RDF-V2000/rdf-rxn-v2000-prod-1-react-2-2+-elements-case-6-new.rdf', + ketFile: + 'KET/rdf-rxn-v2000-prod-1-react-2-2+-elements-case-6-new-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 3 reactions where 1 product of 1 reaction is matched to 2 same reactants of another 2 reactions by 2+ elements (case 6)', + }, + { + rdfFile: + 'RDF-V2000/rdf-rxn-v2000-cascade-1-or-reactions-2-case-1-new.rdf', + ketFile: + 'KET/rdf-rxn-v2000-cascade-1-or-reactions-2-case-1-new-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 3 reactions where 2 products of 2 reactions are matched to 2 same reactants of 2 reactions by 2+ elements (case 1)', + }, + { + rdfFile: + 'RDF-V2000/rdf-rxn-v2000-cascade-1-or-reactions-2-case-2-new.rdf', + ketFile: + 'KET/rdf-rxn-v2000-cascade-1-or-reactions-2-case-2-new-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 3 reactions where 2 products of 2 reactions are matched to 2 same reactants of 2 reactions by 2+ elements (case 2)', + }, + { + rdfFile: + 'RDF-V2000/rdf-rxn-v2000-cascade-1-or-reactions-2-case-3-new.rdf', + ketFile: + 'KET/rdf-rxn-v2000-cascade-1-or-reactions-2-case-3-new-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 3 reactions where 2 products of 2 reactions are matched to 2 same reactants of 2 reactions by 2+ elements (case 3)', + }, + { + rdfFile: + 'RDF-V2000/rdf-rxn-v2000-cascade-1-or-reactions-2-case-4-new.rdf', + ketFile: + 'KET/rdf-rxn-v2000-cascade-1-or-reactions-2-case-4-new-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 3 reactions where 2 products of 2 reactions are matched to 2 same reactants of 2 reactions by 2+ elements (case 4)', + }, + { + rdfFile: + 'RDF-V2000/rdf-rxn-v2000-cascade-1-or-reactions-2-case-5-new.rdf', + ketFile: + 'KET/rdf-rxn-v2000-cascade-1-or-reactions-2-case-5-new-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 3 reactions where 2 products of 2 reactions are matched to 2 same reactants of 2 reactions by 2+ elements (case 5)', + }, + { + rdfFile: + 'RDF-V2000/rdf-rxn-v2000-cascade-1-or-reactions-2-case-6-new.rdf', + ketFile: + 'KET/rdf-rxn-v2000-cascade-1-or-reactions-2-case-6-new-expected.ket', + testCaseDescription: + 'RDF file with RXN V2000 3 reactions where 2 products of 2 reactions are matched to 2 same reactants of 2 reactions by 2+ elements (case 6)', + }, + ]; + + testCases6.forEach(({ rdfFile, ketFile, testCaseDescription }) => { + test(`Verify that ${testCaseDescription} can be loaded, after that they can be saved/loaded to KET`, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2102 + Description: ${testCaseDescription} can be loaded, reactions are displayed on Canvas with a single filled arrow + and correct positions, after that they can be saved to KET with correct sizes and positions, after that loaded from KET with correct sizes and positions. + */ + await openFileAndAddToCanvasAsNewProject(rdfFile, page); + await takeEditorScreenshot(page); + await verifyFile( + page, + ketFile, + `tests/test-data/${ketFile}`, + FileType.KET, + ); + await openFileAndAddToCanvasAsNewProject(ketFile, page); + await takeEditorScreenshot(page); + }); + }); + + test('Verify that Cascade and Single reactions can be added to selected place on Canvas from 2 different RDF files', async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2102 + Description: Cascade and Single reactions can be added to selected place on Canvas from 2 different RDF files with correct positions + and they can be saved together to .ket file with correct parameters. + */ + await openFileAndAddToCanvasAsNewProject( + 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-1-1.rdf', + page, + ); + await openFileAndAddToCanvas( + 'RDF-V3000/rdf-rxn-v3000-single-reaction-1x1.rdf', + page, + 200, + 100, + ); + await takeEditorScreenshot(page); + await verifyFile( + page, + 'KET/rdf-rxn-v2000-cascade-reaction-2-1-1-and-rdf-rxn-v3000-single-reaction-1x1.ket', + 'tests/test-data/KET/rdf-rxn-v2000-cascade-reaction-2-1-1-and-rdf-rxn-v3000-single-reaction-1x1.ket', + FileType.KET, + ); + await openFileAndAddToCanvasAsNewProject( + 'KET/rdf-rxn-v2000-cascade-reaction-2-1-1-and-rdf-rxn-v3000-single-reaction-1x1.ket', + page, + ); + await takeEditorScreenshot(page); + }); + + const testCases7 = [ + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-reagent-1x1x1.rdf', + testCaseDescription: + 'RDF RXN V2000 file with reaction with reagents (1:1:1)', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-reagents-2x2x2.rdf', + testCaseDescription: + 'RDF RXN V2000 file with reaction with reagents (2:2:2)', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-reagent-1x1x1.rdf', + testCaseDescription: + 'RDF RXN V3000 file with reaction with reagents (1:1:1)', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-reagents-2x2x2.rdf', + testCaseDescription: + 'RDF RXN V3000 file with reaction with reagents (2:2:2)', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-1-1-reagents.rdf', + testCaseDescription: + 'RDF RXN V2000 file with cascade reaction with reagents', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1-reagents.rdf', + testCaseDescription: + 'RDF RXN V3000 file with cascade reaction with reagents', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-1-single-1-reagents.rdf', + testCaseDescription: + 'RDF RXN V2000 file with cascade and single reactions with reagents', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-1-single-1-reagents.rdf', + testCaseDescription: + 'RDF RXN V3000 file with cascade and single reactions with reagents', + }, + ]; + + testCases7.forEach(({ rdfFile, testCaseDescription }) => { + test(`Load ${testCaseDescription} verify that reagents are ignored and not added to Canvas`, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2102 + Description: Reagents are ignored and not added to Canvas. + */ + await openFileAndAddToCanvasAsNewProject(rdfFile, page); + await takeEditorScreenshot(page); + }); + }); + + const testCases8 = [ + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-root-reaction-with-same-reactants.rdf', + ketFile: + 'KET/rdf-rxn-v2000-root-reaction-with-same-reactants-expected.ket', + testCaseDescription: + 'RXN V2000 file with reactions where root reaction has the same reactants', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-with-abbreviation.rdf', + ketFile: + 'KET/rdf-rxn-v2000-single-reaction-with-abbreviation-expected.ket', + testCaseDescription: + 'RDF RXN V2000 file with several reactants and products with abbreviations', + }, + ]; + + testCases8.forEach(({ rdfFile, ketFile, testCaseDescription }) => { + test(`Verify that ${testCaseDescription} can be loaded, after that they can be saved/loaded to KET`, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2102 + Description: ${testCaseDescription} can be loaded, reactions are displayed on Canvas with a single filled arrow + and correct positions, after that they can be saved to KET with correct sizes and positions, after that loaded from KET with correct sizes and positions. + We have a bugs: + https://github.com/epam/Indigo/issues/2406 + https://github.com/epam/Indigo/issues/2320 + https://github.com/epam/Indigo/issues/2408 + After fix we should update snapshots and test files. + */ + await openFileAndAddToCanvasAsNewProject(rdfFile, page); + await takeEditorScreenshot(page); + await verifyFile( + page, + ketFile, + `tests/test-data/${ketFile}`, + FileType.KET, + ); + await openFileAndAddToCanvasAsNewProject(ketFile, page); + await takeEditorScreenshot(page); + }); + }); + + const testCases9 = [ + { + testName: + 'Verify that Cascade Reaction is correctly displayed in RDF RXN V2000 format in Open Structure Preview', + rdfFile: 'RDF-V2000/rdf-mol-v2000-no-reaction-3-elements.rdf', + }, + { + testName: + 'Verify that Cascade Reaction is correctly displayed in RDF RXN V3000 format in Open Structure Preview', + rdfFile: 'RDF-V3000/rdf-mol-v3000-no-reaction-3-elements.rdf', + }, + ]; + + testCases9.forEach(({ testName, rdfFile }) => { + test(testName, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2102 + Description: Cascade Reaction is correctly displayed in RDF RXN V2000/V3000 format in Open Structure Preview + */ + await selectTopPanelButton(TopPanelButton.Open, page); + await openFile(rdfFile, page); + await takeEditorScreenshot(page); + }); + }); }); diff --git a/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Load-RDF-RXN-V2000-file-wit-1e93e--reagents-are-ignored-and-not-added-to-Canvas-1-chromium-linux.png b/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Load-RDF-RXN-V2000-file-wit-1e93e--reagents-are-ignored-and-not-added-to-Canvas-1-chromium-linux.png new file mode 100644 index 0000000000000000000000000000000000000000..bb2ff98d62e1c68b6fb5a7c2db85e2684cea9fae GIT binary patch literal 14484 zcmeHuc{r8p`|pcwuSP0LWua10LZw2+)Jh{(1IZLZWu9kCb5SG}WlZyAEHg_*l#mFS zGZU71w$}N)?Q^d0IoG+)_50(Tf6jI7{fEk4-uHR#=f3aHa6hi=XlX8-w{jjq5DWM3 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0 0 0 0 0 0 + 21.4160 -8.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.5500 -7.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6 1 1 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 +M END +$MOL + + -INDIGO-09232418352D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 12.0250 -9.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 +M END +$MOL + + -INDIGO-09232418352D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + 12.8750 -9.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-with-abbreviation.rdf b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-with-abbreviation.rdf new file mode 100644 index 0000000000..370a1e8b9c --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-with-abbreviation.rdf @@ -0,0 +1,234 @@ +$RDFILE +$RXN + + -INDIGO- 0919241600 + + 4 3 +$MOL + + -INDIGO-09192416002D + + 6 6 0 0 0 0 0 0 0 0999 V2000 + 3.6165 -46.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3468 -46.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4833 -45.7118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3468 -47.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6165 -47.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4855 -47.7118 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 +M END +$MOL + + -INDIGO-09192416002D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + -8.4448 -45.3825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9449 -46.2485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3109 -44.8826 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3110 -44.8826 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -7.9449 -47.2485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4448 -48.1145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6769 -46.2485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1770 -45.3825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -10.3110 -48.6145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -9.3109 -48.6145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -11.1770 -48.1145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -11.6769 -47.2485 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9448 -46.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8109 -45.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9448 -47.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6770 -46.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.8109 -47.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.6770 -47.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 18 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 18 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 8 1 2 3 4 5 6 7 8 +M SAL 1 8 9 10 11 12 13 14 15 16 +M SAL 1 2 17 18 +M SMT 1 perfluorocyclohexane +M SDS EXP 1 1 +M SDI 1 4 0.0000 0.0000 0.0000 0.0000 +M SDI 1 4 0.0000 0.0000 0.0000 0.0000 +M END +$MOL + + -INDIGO-09192416002D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 14.3190 -47.0671 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8190 -47.9331 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4529 -46.5671 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4529 -46.5671 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8190 -48.9332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3190 -49.7992 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0870 -47.9331 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5869 -47.0671 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4529 -50.2992 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4529 -50.2992 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5869 -49.7992 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0870 -48.9332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8190 -47.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9529 -47.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8190 -48.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0869 -47.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9529 -49.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0869 -48.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 14 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 18 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 18 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 8 1 2 3 4 5 6 7 8 +M SAL 1 8 9 10 11 12 13 14 15 16 +M SAL 1 2 17 18 +M SMT 1 perfluorocyclohexane +M SDI 1 4 0.0000 0.0000 0.0000 0.0000 +M SDI 1 4 0.0000 0.0000 0.0000 0.0000 +M END +$MOL + + -INDIGO-09192416002D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + -2.5348 -46.7881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5348 -45.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5348 -47.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5348 -46.7881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5348 -46.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 2 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 5 1 2 3 4 5 +M SMT 1 "methane sulphonic acid" +M SDI 1 4 0.0000 0.0000 0.0000 0.0000 +M SDI 1 4 0.0000 0.0000 0.0000 0.0000 +M END +$MOL + + -INDIGO-09192416002D + + 10 10 0 0 0 0 0 0 0 0999 V2000 + 21.5069 -47.1909 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 23.5069 -47.1909 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 24.5069 -48.9229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5069 -48.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0069 -48.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0069 -49.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.0069 -48.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.5069 -48.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.0069 -49.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.5069 -48.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 9 2 0 0 0 0 + 7 10 2 0 0 0 0 + 9 10 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 8 1 2 3 4 5 6 7 8 +M SAL 1 2 9 10 +M SMT 1 2,3,4-trifluorotoluene +M SDI 1 4 0.0000 0.0000 0.0000 0.0000 +M SDI 1 4 0.0000 0.0000 0.0000 0.0000 +M END +$MOL + + -INDIGO-09192416002D + + 7 7 0 0 0 0 0 0 0 0999 V2000 + 26.5346 -47.1631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 25.7277 -47.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.0345 -48.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.3416 -47.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.0348 -48.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.5346 -46.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.2925 -47.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3 2 1 0 0 0 0 + 2 1 1 0 0 0 0 + 1 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 3 1 0 0 0 0 + 1 6 1 0 0 0 0 + 4 7 2 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 7 1 2 3 4 5 6 7 +M SMT 1 N-methyl-2-pyrrolidone +M SDS EXP 1 1 +M SDI 1 4 0.0000 0.0000 0.0000 0.0000 +M SDI 1 4 0.0000 0.0000 0.0000 0.0000 +M END +$MOL + + -INDIGO-09192416002D + + 7 7 0 0 0 0 0 0 0 0999 V2000 + 31.2291 -47.2187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4222 -47.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.7289 -48.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0360 -47.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7292 -48.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2291 -46.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9870 -47.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3 2 1 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 3 1 0 0 0 0 + 1 6 1 0 0 0 0 + 4 7 2 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 7 1 2 3 4 5 6 7 +M SMT 1 N-methyl-2-pyrrolidone +M SDS EXP 1 1 +M SDI 1 4 0.0000 0.0000 0.0000 0.0000 +M SDI 1 4 0.0000 0.0000 0.0000 0.0000 +M END + diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-1-single-1-reagents.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-1-single-1-reagents.rdf new file mode 100644 index 0000000000..3dbc6d4379 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-1-single-1-reagents.rdf @@ -0,0 +1,210 @@ +$RDFILE +$RXN V3000 + + -INDIGO- 0923241844 + +M V30 COUNTS 2 1 4 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 8.95942 -6.92508 0.0 0 +M V30 2 C 10.6897 -6.9246 0.0 0 +M V30 3 C 9.82621 -6.42498 0.0 0 +M V30 4 C 10.6897 -7.92554 0.0 0 +M V30 5 C 8.95942 -7.93003 0.0 0 +M V30 6 C 9.82839 -8.42504 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 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 +M V30 1 C 13.6246 -6.50496 0.0 0 +M V30 2 C 14.125 -8.04506 0.0 0 +M V30 3 C 14.4342 -7.09882 0.0 0 +M V30 4 C 13.1242 -8.04506 0.0 0 +M V30 5 C 12.8149 -7.09882 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 18.4086 -6.975 0.0 0 +M V30 2 C 18.4086 -7.97502 0.0 0 +M V30 3 C 19.2746 -8.47502 0.0 0 +M V30 4 C 20.1406 -7.97502 0.0 0 +M V30 5 C 20.1406 -6.975 0.0 0 +M V30 6 C 19.2746 -6.47499 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M V30 BEGIN AGENT +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 15.3496 -7.0 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 S 16.5246 -6.85001 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 P 15.4996 -8.22501 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 16.5246 -8.32501 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 END AGENT +M END +$RFMT +$RXN V3000 + + -INDIGO- 0923241845 + +M V30 COUNTS 1 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 11.3861 -7.33059 0.0 0 +M V30 2 C 12.1701 -6.71302 0.0 0 +M V30 3 C 13.1431 -6.93557 0.0 0 +M V30 4 C 13.5772 -7.83138 0.0 0 +M V30 5 C 11.3916 -8.33777 0.0 0 +M V30 6 C 13.1438 -8.7384 0.0 0 +M V30 7 C 12.1701 -8.96095 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 5 +M V30 3 1 5 7 +M V30 4 1 7 6 +M V30 5 1 6 4 +M V30 6 1 4 3 +M V30 7 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 18.7139 -8.73453 0.0 0 +M V30 2 C 18.7102 -7.73944 0.0 0 +M V30 3 C 17.702 -8.72162 0.0 0 +M V30 4 C 17.6995 -7.73944 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M V30 BEGIN AGENT +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 Cl 15.3817 -9.13698 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 END AGENT +M END +$RFMT +$RXN V3000 + + -INDIGO- 0923241845 + +M V30 COUNTS 1 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 15.1292 -8.97499 0.0 0 +M V30 2 C 15.9952 -9.47499 0.0 0 +M V30 3 C 16.8612 -8.97501 0.0 0 +M V30 4 C 16.8612 -7.97501 0.0 0 +M V30 5 C 15.9952 -7.47501 0.0 0 +M V30 6 C 15.1292 -7.97499 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 20.8696 -8.73247 0.0 0 +M V30 2 C 21.8708 -8.73247 0.0 0 +M V30 3 C 21.3703 -7.86753 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 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M V30 BEGIN AGENT +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 Br 18.8452 -7.875 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 END AGENT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1-reagents.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1-reagents.rdf new file mode 100644 index 0000000000..d2e6ec3d43 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1-reagents.rdf @@ -0,0 +1,153 @@ +$RDFILE +$RXN V3000 + + -INDIGO- 0923241844 + +M V30 COUNTS 2 1 4 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 8.95942 -6.92508 0.0 0 +M V30 2 C 10.6897 -6.9246 0.0 0 +M V30 3 C 9.82621 -6.42498 0.0 0 +M V30 4 C 10.6897 -7.92554 0.0 0 +M V30 5 C 8.95942 -7.93003 0.0 0 +M V30 6 C 9.82839 -8.42504 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 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 +M V30 1 C 13.6246 -6.50496 0.0 0 +M V30 2 C 14.125 -8.04506 0.0 0 +M V30 3 C 14.4342 -7.09882 0.0 0 +M V30 4 C 13.1242 -8.04506 0.0 0 +M V30 5 C 12.8149 -7.09882 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 18.4086 -6.975 0.0 0 +M V30 2 C 18.4086 -7.97502 0.0 0 +M V30 3 C 19.2746 -8.47502 0.0 0 +M V30 4 C 20.1406 -7.97502 0.0 0 +M V30 5 C 20.1406 -6.975 0.0 0 +M V30 6 C 19.2746 -6.47499 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M V30 BEGIN AGENT +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 15.3496 -7.0 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 S 16.5246 -6.85001 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 P 15.4996 -8.22501 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 16.5246 -8.32501 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 END AGENT +M END +$RFMT +$RXN V3000 + + -INDIGO- 0923241845 + +M V30 COUNTS 1 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 15.1292 -8.97499 0.0 0 +M V30 2 C 15.9952 -9.47499 0.0 0 +M V30 3 C 16.8612 -8.97501 0.0 0 +M V30 4 C 16.8612 -7.97501 0.0 0 +M V30 5 C 15.9952 -7.47501 0.0 0 +M V30 6 C 15.1292 -7.97499 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 20.8696 -8.73247 0.0 0 +M V30 2 C 21.8708 -8.73247 0.0 0 +M V30 3 C 21.3703 -7.86753 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 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M V30 BEGIN AGENT +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 Br 18.8452 -7.875 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 END AGENT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1.rdf new file mode 100644 index 0000000000..f31d51a467 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1.rdf @@ -0,0 +1,176 @@ +$RDFILE 1 +$DATM 10/08/24 16:11 +$RFMT +$RXN V3000 + + -INDIGO- 0913241840 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 16 16 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -3.12721 -3.12798 0.0 0 +M V30 2 C -2.26078 -3.6272 0.0 0 +M V30 3 O -1.39515 -3.12658 0.0 0 +M V30 4 C -2.25998 -4.62723 0.0 0 +M V30 5 C -1.39374 -5.12665 0.0 0 +M V30 6 C -1.39295 -6.12669 0.0 0 +M V30 7 C -0.526512 -6.62591 0.0 0 +M V30 8 C 0.33932 -6.12529 0.0 0 +M V30 9 O 1.20555 -6.62471 0.0 0 +M V30 10 C 1.20635 -7.62475 0.0 0 +M V30 11 C 2.07278 -8.12397 0.0 0 +M V30 12 O 2.93842 -7.62335 0.0 0 +M V30 13 C 2.07359 -9.124 0.0 0 +M V30 14 Cl 2.94002 -9.62342 0.0 0 +M V30 15 C 0.338519 -5.12525 0.0 0 +M V30 16 C -0.527912 -4.62603 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 2 3 +M V30 3 1 2 4 +M V30 4 1 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 1 10 11 +M V30 11 1 11 12 +M V30 12 1 11 13 +M V30 13 1 13 14 +M V30 14 4 8 15 +M V30 15 4 15 16 +M V30 16 4 16 5 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 19 19 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 10.5533 -5.30659 0.0 0 +M V30 2 C 11.419 -5.80721 0.0 0 +M V30 3 C 11.4182 -6.80725 0.0 0 +M V30 4 N 12.2854 -5.30799 0.0 0 +M V30 5 C 13.1511 -5.80861 0.0 0 +M V30 6 C 14.0175 -5.30939 0.0 0 +M V30 7 O 14.0183 -4.30936 0.0 0 +M V30 8 C 14.8831 -5.81001 0.0 0 +M V30 9 O 15.7495 -5.31079 0.0 0 +M V30 10 C 16.6152 -5.81141 0.0 0 +M V30 11 C 16.6144 -6.81145 0.0 0 +M V30 12 C 17.48 -7.31207 0.0 0 +M V30 13 C 18.3464 -6.81285 0.0 0 +M V30 14 C 19.2121 -7.31347 0.0 0 +M V30 15 C 20.0785 -6.81425 0.0 0 +M V30 16 N 20.9441 -7.31487 0.0 0 +M V30 17 O 20.0793 -5.81421 0.0 0 +M V30 18 C 18.3472 -5.81281 0.0 0 +M V30 19 C 17.4816 -5.31219 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 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 6 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 1 13 14 +M V30 14 1 14 15 +M V30 15 1 15 16 +M V30 16 2 15 17 +M V30 17 4 13 18 +M V30 18 4 18 19 +M V30 19 4 19 10 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 33.824 -6.93497 0.0 0 +M V30 2 C 34.6904 -6.43576 0.0 0 +M V30 3 C 35.5561 -6.93637 0.0 0 +M V30 4 C 36.4225 -6.43695 0.0 0 +M V30 5 F 37.2881 -6.93777 0.0 0 +M V30 6 C 36.4233 -5.43692 0.0 0 +M V30 7 Br 37.2897 -4.93771 0.0 0 +M V30 8 C 35.5577 -4.93631 0.0 0 +M V30 9 C 34.6912 -5.43572 0.0 0 +M V30 10 F 33.8256 -4.9349 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 0913241840 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 14.3332 -9.27986 0.0 0 +M V30 2 C 15.1996 -8.78065 0.0 0 +M V30 3 C 16.0652 -9.28126 0.0 0 +M V30 4 C 16.9316 -8.78185 0.0 0 +M V30 5 F 17.7972 -9.28266 0.0 0 +M V30 6 C 16.9324 -7.78185 0.0 0 +M V30 7 Br 17.7988 -7.28264 0.0 0 +M V30 8 C 16.0668 -7.28124 0.0 0 +M V30 9 C 15.2004 -7.78065 0.0 0 +M V30 10 F 14.3348 -7.27984 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 4 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 24.7668 -8.00752 0.0 0 +M V30 2 C 23.9004 -8.50692 0.0 0 +M V30 3 C 23.0348 -8.00612 0.0 0 +M V30 4 Cl 22.1684 -8.50552 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-2-1.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-2-1.rdf new file mode 100644 index 0000000000..6664baafae --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-2-1.rdf @@ -0,0 +1,202 @@ +$RDFILE +$RXN V3000 + + -INDIGO- 0917241416 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 16 16 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -2.53707 -1.85789 0.0 0 +M V30 2 C -1.67063 -2.35711 0.0 0 +M V30 3 O -0.805003 -1.85649 0.0 0 +M V30 4 C -1.66983 -3.35714 0.0 0 +M V30 5 C -0.803599 -3.85656 0.0 0 +M V30 6 C -0.802802 -4.8566 0.0 0 +M V30 7 C 0.0636327 -5.35582 0.0 0 +M V30 8 C 0.929465 -4.8552 0.0 0 +M V30 9 O 1.7957 -5.35462 0.0 0 +M V30 10 C 1.7965 -6.35466 0.0 0 +M V30 11 C 2.66293 -6.85388 0.0 0 +M V30 12 O 3.52856 -6.35326 0.0 0 +M V30 13 C 2.66373 -7.85392 0.0 0 +M V30 14 Cl 3.53016 -8.35333 0.0 0 +M V30 15 C 0.928663 -3.85516 0.0 0 +M V30 16 C 0.0622327 -3.35594 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 2 3 +M V30 3 1 2 4 +M V30 4 1 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 1 10 11 +M V30 11 1 11 12 +M V30 12 1 11 13 +M V30 13 1 13 14 +M V30 14 4 8 15 +M V30 15 4 15 16 +M V30 16 4 16 5 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 19 19 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 11.1435 -4.03651 0.0 0 +M V30 2 C 12.0091 -4.53712 0.0 0 +M V30 3 C 12.0083 -5.53716 0.0 0 +M V30 4 N 12.8756 -4.03791 0.0 0 +M V30 5 C 13.7412 -4.53852 0.0 0 +M V30 6 C 14.6076 -4.03931 0.0 0 +M V30 7 O 14.6084 -3.03927 0.0 0 +M V30 8 C 15.4733 -4.53992 0.0 0 +M V30 9 O 16.3397 -4.04071 0.0 0 +M V30 10 C 17.2053 -4.54132 0.0 0 +M V30 11 C 17.2045 -5.54136 0.0 0 +M V30 12 C 18.0702 -6.04198 0.0 0 +M V30 13 C 18.9366 -5.54276 0.0 0 +M V30 14 C 19.8022 -6.04338 0.0 0 +M V30 15 C 20.6687 -5.54416 0.0 0 +M V30 16 N 21.5343 -6.04478 0.0 0 +M V30 17 O 20.6695 -4.54412 0.0 0 +M V30 18 C 18.9374 -4.54272 0.0 0 +M V30 19 C 18.0718 -4.04211 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 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 6 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 1 13 14 +M V30 14 1 14 15 +M V30 15 1 15 16 +M V30 16 2 15 17 +M V30 17 4 13 18 +M V30 18 4 18 19 +M V30 19 4 19 10 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 34.4141 -5.66488 0.0 0 +M V30 2 C 35.2806 -5.16567 0.0 0 +M V30 3 C 36.1462 -5.66628 0.0 0 +M V30 4 C 37.0126 -5.16687 0.0 0 +M V30 5 F 37.8783 -5.66768 0.0 0 +M V30 6 C 37.0134 -4.16683 0.0 0 +M V30 7 Br 37.8799 -3.66762 0.0 0 +M V30 8 C 36.1478 -3.66622 0.0 0 +M V30 9 C 35.2814 -4.16563 0.0 0 +M V30 10 F 34.4157 -3.66482 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 0917241417 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 1.94432 -6.03915 0.0 0 +M V30 2 C 2.81073 -5.53995 0.0 0 +M V30 3 C 3.67634 -6.04055 0.0 0 +M V30 4 C 4.54275 -5.54115 0.0 0 +M V30 5 F 5.40836 -6.04195 0.0 0 +M V30 6 C 4.54355 -4.54113 0.0 0 +M V30 7 Br 5.40996 -4.04193 0.0 0 +M V30 8 C 3.67794 -4.04053 0.0 0 +M V30 9 C 2.81153 -4.53993 0.0 0 +M V30 10 F 1.94592 -4.03913 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +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 11.5849 -4.91381 0.0 0 +M V30 2 C 10.7185 -5.4132 0.0 0 +M V30 3 C 9.85288 -4.91241 0.0 0 +M V30 4 Cl 8.98649 -5.4118 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 11 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 26.7715 -2.87476 0.0 0 +M V30 2 N 27.6448 -3.60302 0.0 0 +M V30 3 C 28.4917 -2.88366 0.0 0 +M V30 4 P 27.6248 -4.44662 0.0 0 +M V30 5 O 27.6248 -5.45632 0.0 0 +M V30 6 N 28.6208 -4.42562 0.0 0 +M V30 7 C 29.2777 -5.0513 0.0 0 +M V30 8 C 29.3467 -3.60944 0.0 0 +M V30 9 N 26.6609 -4.4305 0.0 0 +M V30 10 C 26.1536 -5.31931 0.0 0 +M V30 11 C 25.9324 -3.87677 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 4 2 4 5 +M V30 5 1 4 6 +M V30 6 1 6 7 +M V30 7 1 6 8 +M V30 8 1 4 9 +M V30 9 1 9 10 +M V30 10 1 9 11 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-2-1.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-2-1.rdf new file mode 100644 index 0000000000..2eaf62f41f --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-2-1.rdf @@ -0,0 +1,222 @@ +$RDFILE +$RXN V3000 + + -INDIGO- 0913241847 + +M V30 COUNTS 2 2 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 16 16 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -12.4939 -5.80703 0.0 0 +M V30 2 C -11.6274 -6.30625 0.0 0 +M V30 3 O -10.7618 -5.80563 0.0 0 +M V30 4 C -11.6266 -7.30628 0.0 0 +M V30 5 C -10.7604 -7.8057 0.0 0 +M V30 6 C -10.7596 -8.80574 0.0 0 +M V30 7 C -9.89318 -9.30496 0.0 0 +M V30 8 C -9.02735 -8.80434 0.0 0 +M V30 9 O -8.16112 -9.30376 0.0 0 +M V30 10 C -8.16032 -10.3038 0.0 0 +M V30 11 C -7.29389 -10.803 0.0 0 +M V30 12 O -6.42826 -10.3024 0.0 0 +M V30 13 C -7.29309 -11.803 0.0 0 +M V30 14 Cl -6.42665 -12.3025 0.0 0 +M V30 15 C -9.02815 -7.8043 0.0 0 +M V30 16 C -9.89458 -7.30508 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 2 3 +M V30 3 1 2 4 +M V30 4 1 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 1 10 11 +M V30 11 1 11 12 +M V30 12 1 11 13 +M V30 13 1 13 14 +M V30 14 4 8 15 +M V30 15 4 15 16 +M V30 16 4 16 5 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 19 19 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 1.18666 -7.98564 0.0 0 +M V30 2 C 2.05229 -8.48626 0.0 0 +M V30 3 C 2.05149 -9.4863 0.0 0 +M V30 4 N 2.91872 -7.98704 0.0 0 +M V30 5 C 3.78435 -8.48766 0.0 0 +M V30 6 C 4.65078 -7.98844 0.0 0 +M V30 7 O 4.65159 -6.98841 0.0 0 +M V30 8 C 5.51642 -8.48906 0.0 0 +M V30 9 O 6.38284 -7.98984 0.0 0 +M V30 10 C 7.24848 -8.49046 0.0 0 +M V30 11 C 7.24768 -9.4905 0.0 0 +M V30 12 C 8.11331 -9.99112 0.0 0 +M V30 13 C 8.97974 -9.4919 0.0 0 +M V30 14 C 9.84537 -9.99252 0.0 0 +M V30 15 C 10.7118 -9.4933 0.0 0 +M V30 16 N 11.5774 -9.99392 0.0 0 +M V30 17 O 10.7126 -8.49326 0.0 0 +M V30 18 C 8.98054 -8.49186 0.0 0 +M V30 19 C 8.11491 -7.99124 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 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 6 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 1 13 14 +M V30 14 1 14 15 +M V30 15 1 15 16 +M V30 16 2 15 17 +M V30 17 4 13 18 +M V30 18 4 18 19 +M V30 19 4 19 10 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 24.4573 -9.61402 0.0 0 +M V30 2 C 25.3237 -9.1148 0.0 0 +M V30 3 C 26.1893 -9.61542 0.0 0 +M V30 4 C 27.0557 -9.116 0.0 0 +M V30 5 F 27.9214 -9.61682 0.0 0 +M V30 6 C 27.0565 -8.11597 0.0 0 +M V30 7 Br 27.923 -7.61676 0.0 0 +M V30 8 C 26.1909 -7.61536 0.0 0 +M V30 9 C 25.3245 -8.11477 0.0 0 +M V30 10 F 24.4589 -7.61396 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +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 34.098 -8.48865 0.0 0 +M V30 2 C 33.2316 -8.98806 0.0 0 +M V30 3 C 32.366 -8.48725 0.0 0 +M V30 4 Cl 31.4996 -8.98666 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 0913241848 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 4.44906 -12.6018 0.0 0 +M V30 2 C 5.31546 -12.1026 0.0 0 +M V30 3 C 6.18107 -12.6032 0.0 0 +M V30 4 C 7.04748 -12.1038 0.0 0 +M V30 5 F 7.91309 -12.6046 0.0 0 +M V30 6 C 7.04828 -11.1038 0.0 0 +M V30 7 Br 7.91469 -10.6046 0.0 0 +M V30 8 C 6.18267 -10.6032 0.0 0 +M V30 9 C 5.31626 -11.1026 0.0 0 +M V30 10 F 4.45066 -10.6018 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +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 -0.0907757 -11.5585 0.0 0 +M V30 2 C -0.95716 -12.0579 0.0 0 +M V30 3 C -1.82275 -11.5571 0.0 0 +M V30 4 Cl -2.68913 -12.0565 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 31.0895 -10.4056 0.0 0 +M V30 2 C 30.1387 -10.0958 0.0 0 +M V30 3 F 30.8825 -9.42721 0.0 0 +M V30 4 F 29.47 -9.35221 0.0 0 +M V30 5 C 29.8289 -11.0466 0.0 0 +M V30 6 N 30.4161 -11.856 0.0 0 +M V30 7 N 29.8277 -12.6646 0.0 0 +M V30 8 C 28.8768 -12.3548 0.0 0 +M V30 9 C 28.0104 -12.8542 0.0 0 +M V30 10 N 27.1448 -12.3534 0.0 0 +M V30 11 C 27.1456 -11.3534 0.0 0 +M V30 12 C 28.012 -10.8542 0.0 0 +M V30 13 N 28.8776 -11.3548 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 4 1 2 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 4 8 9 +M V30 9 4 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 4 13 5 +M V30 14 4 13 8 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-2-3-1.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-2-3-1.rdf new file mode 100644 index 0000000000..6497aed21f --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-2-3-1.rdf @@ -0,0 +1,246 @@ +$RDFILE +$RXN V3000 + + -INDIGO- 0917241419 + +M V30 COUNTS 2 2 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 14 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 1.31508 -6.87486 0.0 0 +M V30 2 C 2.18151 -7.37408 0.0 0 +M V30 3 O 3.04714 -6.87346 0.0 0 +M V30 4 C 2.18231 -8.37411 0.0 0 +M V30 5 C 3.04855 -8.87353 0.0 0 +M V30 6 C 3.04934 -9.87357 0.0 0 +M V30 7 C 3.91578 -10.3728 0.0 0 +M V30 8 C 4.78161 -9.87217 0.0 0 +M V30 9 O 5.64784 -10.3716 0.0 0 +M V30 10 C 5.64864 -11.3716 0.0 0 +M V30 11 C 6.51507 -11.8708 0.0 0 +M V30 12 O 7.38071 -11.3702 0.0 0 +M V30 13 C 4.78081 -8.87213 0.0 0 +M V30 14 C 3.91438 -8.37291 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 2 3 +M V30 3 1 2 4 +M V30 4 1 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 1 10 11 +M V30 11 1 11 12 +M V30 12 4 8 13 +M V30 13 4 13 14 +M V30 14 4 14 5 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 19 19 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 14.9956 -9.05348 0.0 0 +M V30 2 C 15.8613 -9.55409 0.0 0 +M V30 3 C 15.8605 -10.5541 0.0 0 +M V30 4 N 16.7277 -9.05488 0.0 0 +M V30 5 C 17.5933 -9.55549 0.0 0 +M V30 6 C 18.4598 -9.05628 0.0 0 +M V30 7 O 18.4606 -8.05624 0.0 0 +M V30 8 C 19.3254 -9.55689 0.0 0 +M V30 9 O 20.1918 -9.05768 0.0 0 +M V30 10 C 21.0575 -9.55829 0.0 0 +M V30 11 C 21.0567 -10.5583 0.0 0 +M V30 12 C 21.9223 -11.059 0.0 0 +M V30 13 C 22.7887 -10.5597 0.0 0 +M V30 14 C 23.6544 -11.0604 0.0 0 +M V30 15 C 24.5208 -10.5611 0.0 0 +M V30 16 N 25.3864 -11.0618 0.0 0 +M V30 17 O 24.5216 -9.56109 0.0 0 +M V30 18 C 22.7895 -9.55969 0.0 0 +M V30 19 C 21.9239 -9.05908 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 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 6 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 1 13 14 +M V30 14 1 14 15 +M V30 15 1 15 16 +M V30 16 2 15 17 +M V30 17 4 13 18 +M V30 18 4 18 19 +M V30 19 4 19 10 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 38.2663 -10.6819 0.0 0 +M V30 2 C 39.1327 -10.1826 0.0 0 +M V30 3 C 39.9983 -10.6833 0.0 0 +M V30 4 C 40.8648 -10.1838 0.0 0 +M V30 5 F 41.7304 -10.6847 0.0 0 +M V30 6 C 40.8656 -9.1838 0.0 0 +M V30 7 Br 41.732 -8.68459 0.0 0 +M V30 8 C 39.9999 -8.68319 0.0 0 +M V30 9 C 39.1335 -9.1826 0.0 0 +M V30 10 F 38.2679 -8.68179 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +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 47.907 -9.55649 0.0 0 +M V30 2 C 47.0406 -10.0559 0.0 0 +M V30 3 C 46.175 -9.55509 0.0 0 +M V30 4 Cl 45.3086 -10.0545 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 0917241420 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 9.60281 -11.231 0.0 0 +M V30 2 C 10.4692 -10.7317 0.0 0 +M V30 3 C 11.3348 -11.2324 0.0 0 +M V30 4 C 12.2013 -10.7329 0.0 0 +M V30 5 F 13.0669 -11.2338 0.0 0 +M V30 6 C 12.2021 -9.73293 0.0 0 +M V30 7 Br 13.0685 -9.23372 0.0 0 +M V30 8 C 11.3364 -9.23232 0.0 0 +M V30 9 C 10.47 -9.73173 0.0 0 +M V30 10 F 9.60441 -9.23092 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +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 19.2434 -10.1056 0.0 0 +M V30 2 C 18.377 -10.605 0.0 0 +M V30 3 C 17.5114 -10.1042 0.0 0 +M V30 4 Cl 16.645 -10.6036 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 28.4714 -8.89007 0.0 0 +M V30 2 C 27.5206 -8.58027 0.0 0 +M V30 3 F 28.2644 -7.91167 0.0 0 +M V30 4 F 26.852 -7.83667 0.0 0 +M V30 5 C 27.2108 -9.53107 0.0 0 +M V30 6 N 27.798 -10.3405 0.0 0 +M V30 7 N 27.2096 -11.1491 0.0 0 +M V30 8 C 26.2589 -10.8393 0.0 0 +M V30 9 C 25.3925 -11.3387 0.0 0 +M V30 10 N 24.5269 -10.8379 0.0 0 +M V30 11 C 24.5277 -9.83787 0.0 0 +M V30 12 C 25.3941 -9.33867 0.0 0 +M V30 13 N 26.2596 -9.83927 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 4 1 2 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 4 8 9 +M V30 9 4 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 4 13 5 +M V30 14 4 13 8 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 11 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 37.044 -8.29689 0.0 0 +M V30 2 N 37.9174 -9.02515 0.0 0 +M V30 3 C 38.7643 -8.30579 0.0 0 +M V30 4 P 37.8973 -9.86875 0.0 0 +M V30 5 O 37.8973 -10.8784 0.0 0 +M V30 6 N 38.8934 -9.84775 0.0 0 +M V30 7 C 39.5502 -10.4734 0.0 0 +M V30 8 C 39.6193 -9.03157 0.0 0 +M V30 9 N 36.9335 -9.85263 0.0 0 +M V30 10 C 36.4262 -10.7414 0.0 0 +M V30 11 C 36.205 -9.2989 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 4 2 4 5 +M V30 5 1 4 6 +M V30 6 1 6 7 +M V30 7 1 6 8 +M V30 8 1 4 9 +M V30 9 1 9 10 +M V30 10 1 9 11 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-3-1.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-3-1.rdf new file mode 100644 index 0000000000..0b72398df3 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-3-1.rdf @@ -0,0 +1,287 @@ +$RDFILE +$RXN V3000 + + -INDIGO- 0913241850 + +M V30 COUNTS 2 3 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 16 16 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -11.1074 -8.436 0.0 0 +M V30 2 C -10.241 -8.93521 0.0 0 +M V30 3 O -9.37534 -8.4346 0.0 0 +M V30 4 C -10.2402 -9.93525 0.0 0 +M V30 5 C -9.37394 -10.4347 0.0 0 +M V30 6 C -9.37314 -11.4347 0.0 0 +M V30 7 C -8.50671 -11.9339 0.0 0 +M V30 8 C -7.64088 -11.4333 0.0 0 +M V30 9 O -6.77465 -11.9327 0.0 0 +M V30 10 C -6.77384 -12.9328 0.0 0 +M V30 11 C -5.90742 -13.432 0.0 0 +M V30 12 O -5.04178 -12.9314 0.0 0 +M V30 13 C -5.90661 -14.432 0.0 0 +M V30 14 Cl -5.04018 -14.9314 0.0 0 +M V30 15 C -7.64168 -10.4333 0.0 0 +M V30 16 C -8.50811 -9.93405 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 2 3 +M V30 3 1 2 4 +M V30 4 1 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 1 10 11 +M V30 11 1 11 12 +M V30 12 1 11 13 +M V30 13 1 13 14 +M V30 14 4 8 15 +M V30 15 4 15 16 +M V30 16 4 16 5 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 19 19 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 2.57313 -10.6146 0.0 0 +M V30 2 C 3.43876 -11.1152 0.0 0 +M V30 3 C 3.43796 -12.1153 0.0 0 +M V30 4 N 4.30519 -10.616 0.0 0 +M V30 5 C 5.17082 -11.1166 0.0 0 +M V30 6 C 6.03725 -10.6174 0.0 0 +M V30 7 O 6.03805 -9.61737 0.0 0 +M V30 8 C 6.90288 -11.118 0.0 0 +M V30 9 O 7.76931 -10.6188 0.0 0 +M V30 10 C 8.63494 -11.1194 0.0 0 +M V30 11 C 8.63415 -12.1195 0.0 0 +M V30 12 C 9.49978 -12.6201 0.0 0 +M V30 13 C 10.3662 -12.1209 0.0 0 +M V30 14 C 11.2318 -12.6215 0.0 0 +M V30 15 C 12.0983 -12.1223 0.0 0 +M V30 16 N 12.9639 -12.6229 0.0 0 +M V30 17 O 12.0991 -11.1222 0.0 0 +M V30 18 C 10.367 -11.1208 0.0 0 +M V30 19 C 9.50138 -10.6202 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 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 6 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 1 13 14 +M V30 14 1 14 15 +M V30 15 1 15 16 +M V30 16 2 15 17 +M V30 17 4 13 18 +M V30 18 4 18 19 +M V30 19 4 19 10 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 25.8437 -12.243 0.0 0 +M V30 2 C 26.7101 -11.7438 0.0 0 +M V30 3 C 27.5758 -12.2444 0.0 0 +M V30 4 C 28.4422 -11.745 0.0 0 +M V30 5 F 29.3078 -12.2458 0.0 0 +M V30 6 C 28.443 -10.7449 0.0 0 +M V30 7 Br 29.3094 -10.2457 0.0 0 +M V30 8 C 27.5774 -10.2443 0.0 0 +M V30 9 C 26.7109 -10.7437 0.0 0 +M V30 10 F 25.8453 -10.2429 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +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 35.4844 -11.1176 0.0 0 +M V30 2 C 34.618 -11.617 0.0 0 +M V30 3 C 33.7524 -11.1162 0.0 0 +M V30 4 Cl 32.886 -11.6156 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 44.7125 -9.90207 0.0 0 +M V30 2 C 43.7617 -9.59227 0.0 0 +M V30 3 F 44.5055 -8.92367 0.0 0 +M V30 4 F 43.0931 -8.84867 0.0 0 +M V30 5 C 43.4519 -10.5431 0.0 0 +M V30 6 N 44.0391 -11.3525 0.0 0 +M V30 7 N 43.4507 -12.1611 0.0 0 +M V30 8 C 42.4999 -11.8513 0.0 0 +M V30 9 C 41.6335 -12.3507 0.0 0 +M V30 10 N 40.7679 -11.8499 0.0 0 +M V30 11 C 40.7687 -10.8499 0.0 0 +M V30 12 C 41.6351 -10.3507 0.0 0 +M V30 13 N 42.5007 -10.8513 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 4 1 2 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 4 8 9 +M V30 9 4 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 4 13 5 +M V30 14 4 13 8 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 0913241849 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 7.93996 -10.3272 0.0 0 +M V30 2 C 6.98916 -10.0174 0.0 0 +M V30 3 F 7.73296 -9.34879 0.0 0 +M V30 4 F 6.32056 -9.27379 0.0 0 +M V30 5 C 6.67936 -10.9682 0.0 0 +M V30 6 N 7.26656 -11.7776 0.0 0 +M V30 7 N 6.67816 -12.5862 0.0 0 +M V30 8 C 5.72736 -12.2764 0.0 0 +M V30 9 C 4.86095 -12.7758 0.0 0 +M V30 10 N 3.99535 -12.275 0.0 0 +M V30 11 C 3.99615 -11.275 0.0 0 +M V30 12 C 4.86255 -10.7758 0.0 0 +M V30 13 N 5.72816 -11.2764 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 4 1 2 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 4 8 9 +M V30 9 4 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 4 13 5 +M V30 14 4 13 8 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 11.0604 -12.7734 0.0 0 +M V30 2 C 11.9268 -12.2742 0.0 0 +M V30 3 C 12.7924 -12.7748 0.0 0 +M V30 4 C 13.6588 -12.2754 0.0 0 +M V30 5 F 14.5244 -12.7762 0.0 0 +M V30 6 C 13.6596 -11.2754 0.0 0 +M V30 7 Br 14.526 -10.7762 0.0 0 +M V30 8 C 12.794 -10.7748 0.0 0 +M V30 9 C 11.9276 -11.2742 0.0 0 +M V30 10 F 11.062 -10.7734 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +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 20.701 -11.6481 0.0 0 +M V30 2 C 19.8346 -12.1475 0.0 0 +M V30 3 C 18.969 -11.6467 0.0 0 +M V30 4 Cl 18.1026 -12.1461 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 12 12 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 34.1568 -10.5275 0.0 0 +M V30 2 C 35.0232 -11.0268 0.0 0 +M V30 3 C 35.8889 -10.5261 0.0 0 +M V30 4 C 36.7553 -11.0254 0.0 0 +M V30 5 C 37.621 -10.5247 0.0 0 +M V30 6 C 38.4876 -11.024 0.0 0 +M V30 7 F 39.353 -10.5233 0.0 0 +M V30 8 C 38.4884 -12.0242 0.0 0 +M V30 9 F 39.3546 -12.5234 0.0 0 +M V30 10 C 37.6226 -12.5246 0.0 0 +M V30 11 C 36.7561 -12.0254 0.0 0 +M V30 12 F 35.8905 -12.5262 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 4 4 4 5 +M V30 5 4 5 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 1 8 9 +M V30 9 4 8 10 +M V30 10 4 10 11 +M V30 11 1 11 12 +M V30 12 4 11 4 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-3-4-1.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-3-4-1.rdf new file mode 100644 index 0000000000..518407c920 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-3-4-1.rdf @@ -0,0 +1,318 @@ +$RDFILE +$RXN V3000 + + -INDIGO- 0917241423 + +M V30 COUNTS 2 3 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 16 16 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -7.17823 -4.14238 0.0 0 +M V30 2 C -6.31179 -4.6416 0.0 0 +M V30 3 O -5.44616 -4.14098 0.0 0 +M V30 4 C -6.31099 -5.64163 0.0 0 +M V30 5 C -5.44476 -6.14105 0.0 0 +M V30 6 C -5.44396 -7.14108 0.0 0 +M V30 7 C -4.57753 -7.6403 0.0 0 +M V30 8 C -3.7117 -7.13968 0.0 0 +M V30 9 O -2.84547 -7.6391 0.0 0 +M V30 10 C -2.84467 -8.63914 0.0 0 +M V30 11 C -1.97824 -9.13836 0.0 0 +M V30 12 O -1.11261 -8.63774 0.0 0 +M V30 13 C -1.97744 -10.1384 0.0 0 +M V30 14 Cl -1.11101 -10.6378 0.0 0 +M V30 15 C -3.7125 -6.13965 0.0 0 +M V30 16 C -4.57893 -5.64043 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 2 3 +M V30 3 1 2 4 +M V30 4 1 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 1 10 11 +M V30 11 1 11 12 +M V30 12 1 11 13 +M V30 13 1 13 14 +M V30 14 4 8 15 +M V30 15 4 15 16 +M V30 16 4 16 5 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 19 19 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 6.5023 -6.32099 0.0 0 +M V30 2 C 7.36794 -6.82161 0.0 0 +M V30 3 C 7.36713 -7.82164 0.0 0 +M V30 4 N 8.23437 -6.32239 0.0 0 +M V30 5 C 9.1 -6.82301 0.0 0 +M V30 6 C 9.96643 -6.32379 0.0 0 +M V30 7 O 9.96723 -5.32375 0.0 0 +M V30 8 C 10.8321 -6.82441 0.0 0 +M V30 9 O 11.6985 -6.32519 0.0 0 +M V30 10 C 12.5641 -6.82581 0.0 0 +M V30 11 C 12.5633 -7.82584 0.0 0 +M V30 12 C 13.429 -8.32646 0.0 0 +M V30 13 C 14.2954 -7.82724 0.0 0 +M V30 14 C 15.161 -8.32786 0.0 0 +M V30 15 C 16.0274 -7.82864 0.0 0 +M V30 16 N 16.8931 -8.32926 0.0 0 +M V30 17 O 16.0282 -6.82861 0.0 0 +M V30 18 C 14.2962 -6.82721 0.0 0 +M V30 19 C 13.4306 -6.32659 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 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 6 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 1 13 14 +M V30 14 1 14 15 +M V30 15 1 15 16 +M V30 16 2 15 17 +M V30 17 4 13 18 +M V30 18 4 18 19 +M V30 19 4 19 10 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 29.7729 -7.94936 0.0 0 +M V30 2 C 30.6393 -7.45015 0.0 0 +M V30 3 C 31.505 -7.95076 0.0 0 +M V30 4 C 32.3714 -7.45135 0.0 0 +M V30 5 F 33.237 -7.95216 0.0 0 +M V30 6 C 32.3722 -6.45132 0.0 0 +M V30 7 Br 33.2386 -5.9521 0.0 0 +M V30 8 C 31.5065 -5.9507 0.0 0 +M V30 9 C 30.6401 -6.45012 0.0 0 +M V30 10 F 29.7745 -5.9493 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +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 39.4136 -6.824 0.0 0 +M V30 2 C 38.5472 -7.3234 0.0 0 +M V30 3 C 37.6816 -6.8226 0.0 0 +M V30 4 Cl 36.8152 -7.322 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 48.6417 -5.60845 0.0 0 +M V30 2 C 47.6909 -5.29865 0.0 0 +M V30 3 F 48.4347 -4.63005 0.0 0 +M V30 4 F 47.0223 -4.55505 0.0 0 +M V30 5 C 47.3811 -6.24946 0.0 0 +M V30 6 N 47.9683 -7.05887 0.0 0 +M V30 7 N 47.3799 -7.86747 0.0 0 +M V30 8 C 46.4291 -7.55767 0.0 0 +M V30 9 C 45.5627 -8.05707 0.0 0 +M V30 10 N 44.6971 -7.55627 0.0 0 +M V30 11 C 44.6979 -6.55626 0.0 0 +M V30 12 C 45.5643 -6.05706 0.0 0 +M V30 13 N 46.4299 -6.55766 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 4 1 2 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 4 8 9 +M V30 9 4 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 4 13 5 +M V30 14 4 13 8 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 0917241424 + +M V30 COUNTS 4 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 3.03169 -12.8495 0.0 0 +M V30 2 C 3.89811 -12.3503 0.0 0 +M V30 3 C 4.76373 -12.8509 0.0 0 +M V30 4 C 5.63015 -12.3515 0.0 0 +M V30 5 F 6.49577 -12.8523 0.0 0 +M V30 6 C 5.63095 -11.3515 0.0 0 +M V30 7 Br 6.49737 -10.8522 0.0 0 +M V30 8 C 4.76533 -10.8508 0.0 0 +M V30 9 C 3.89891 -11.3503 0.0 0 +M V30 10 F 3.03329 -10.8494 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +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 12.6723 -11.7241 0.0 0 +M V30 2 C 11.8059 -12.2235 0.0 0 +M V30 3 C 10.9403 -11.7227 0.0 0 +M V30 4 Cl 10.0739 -12.2221 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 21.9003 -10.5086 0.0 0 +M V30 2 C 20.9495 -10.1988 0.0 0 +M V30 3 F 21.6933 -9.5302 0.0 0 +M V30 4 F 20.2809 -9.4552 0.0 0 +M V30 5 C 20.6397 -11.1496 0.0 0 +M V30 6 N 21.2269 -11.959 0.0 0 +M V30 7 N 20.6385 -12.7676 0.0 0 +M V30 8 C 19.6877 -12.4578 0.0 0 +M V30 9 C 18.8213 -12.9572 0.0 0 +M V30 10 N 17.9557 -12.4564 0.0 0 +M V30 11 C 17.9565 -11.4564 0.0 0 +M V30 12 C 18.8229 -10.9572 0.0 0 +M V30 13 N 19.6885 -11.4578 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 4 1 2 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 4 8 9 +M V30 9 4 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 4 13 5 +M V30 14 4 13 8 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 29.5633 -10.6336 0.0 0 +M V30 2 C 28.6125 -10.3238 0.0 0 +M V30 3 F 29.3563 -9.65518 0.0 0 +M V30 4 F 27.9439 -9.58018 0.0 0 +M V30 5 C 28.3027 -11.2746 0.0 0 +M V30 6 N 28.8899 -12.084 0.0 0 +M V30 7 N 28.3015 -12.8926 0.0 0 +M V30 8 C 27.3507 -12.5828 0.0 0 +M V30 9 C 26.4843 -13.0822 0.0 0 +M V30 10 N 25.6187 -12.5814 0.0 0 +M V30 11 C 25.6195 -11.5814 0.0 0 +M V30 12 C 26.4859 -11.0822 0.0 0 +M V30 13 N 27.3515 -11.5828 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 4 1 2 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 4 8 9 +M V30 9 4 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 4 13 5 +M V30 14 4 13 8 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 11 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 38.0979 -9.66542 0.0 0 +M V30 2 N 38.9713 -10.3937 0.0 0 +M V30 3 C 39.8181 -9.67431 0.0 0 +M V30 4 P 38.9512 -11.2373 0.0 0 +M V30 5 O 38.9512 -12.247 0.0 0 +M V30 6 N 39.9473 -11.2163 0.0 0 +M V30 7 C 40.6041 -11.842 0.0 0 +M V30 8 C 40.6732 -10.4001 0.0 0 +M V30 9 N 37.9874 -11.2212 0.0 0 +M V30 10 C 37.48 -12.11 0.0 0 +M V30 11 C 37.2588 -10.6674 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 4 2 4 5 +M V30 5 1 4 6 +M V30 6 1 6 7 +M V30 7 1 6 8 +M V30 8 1 4 9 +M V30 9 1 9 10 +M V30 10 1 9 11 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-7-1.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-7-1.rdf new file mode 100644 index 0000000000..1364868b6f --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-7-1.rdf @@ -0,0 +1,1317 @@ +$RDFILE +$RXN V3000 + + -INDIGO- 0913241513 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 13.0082 -12.4486 0.0 0 +M V30 2 C 13.8746 -11.9494 0.0 0 +M V30 3 C 14.7402 -12.45 0.0 0 +M V30 4 C 15.6066 -11.9506 0.0 0 +M V30 5 F 16.4722 -12.4514 0.0 0 +M V30 6 C 15.6074 -10.9506 0.0 0 +M V30 7 Br 16.4738 -10.4514 0.0 0 +M V30 8 C 14.7418 -10.45 0.0 0 +M V30 9 C 13.8754 -10.9494 0.0 0 +M V30 10 F 13.0098 -10.4486 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 4 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 23.4418 -11.1763 0.0 0 +M V30 2 C 22.5754 -11.6757 0.0 0 +M V30 3 C 21.7098 -11.1749 0.0 0 +M V30 4 Cl 20.8434 -11.6743 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 0913241514 + +M V30 COUNTS 1 2 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 Cl 12.3435 -11.4823 0.0 0 +M V30 2 C 13.2099 -10.9829 0.0 0 +M V30 3 C 14.0755 -11.4837 0.0 0 +M V30 4 N 14.942 -10.9843 0.0 0 +M V30 5 C 14.9428 -9.98427 0.0 0 +M V30 6 C 14.0771 -9.48366 0.0 0 +M V30 7 N 13.2107 -9.98287 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 4 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 21.8024 -9.25239 0.0 0 +M V30 2 C 20.8515 -8.94258 0.0 0 +M V30 3 F 21.5954 -8.27398 0.0 0 +M V30 4 F 20.1829 -8.19898 0.0 0 +M V30 5 C 20.5417 -9.8934 0.0 0 +M V30 6 N 21.1289 -10.7028 0.0 0 +M V30 7 N 20.5405 -11.5114 0.0 0 +M V30 8 C 19.5897 -11.2016 0.0 0 +M V30 9 C 18.7233 -11.701 0.0 0 +M V30 10 N 17.8577 -11.2002 0.0 0 +M V30 11 C 17.8585 -10.2002 0.0 0 +M V30 12 C 18.7249 -9.701 0.0 0 +M V30 13 N 19.5905 -10.2016 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 4 1 2 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 4 8 9 +M V30 9 4 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 4 13 5 +M V30 14 4 13 8 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 5 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 24.7375 -9.62661 0.0 0 +M V30 2 C 24.7395 -10.6266 0.0 0 +M V30 3 O 25.6065 -11.1248 0.0 0 +M V30 4 C 23.8745 -11.1282 0.0 0 +M V30 5 Br 23.0074 -10.63 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 2 4 +M V30 4 1 4 5 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 0913241516 + +M V30 COUNTS 1 3 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 12 12 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 5.95105 -9.71398 0.0 0 +M V30 2 C 6.81747 -10.2132 0.0 0 +M V30 3 C 7.68309 -9.71258 0.0 0 +M V30 4 C 8.54951 -10.2118 0.0 0 +M V30 5 C 9.41513 -9.71118 0.0 0 +M V30 6 C 10.2818 -10.2104 0.0 0 +M V30 7 F 11.1472 -9.70978 0.0 0 +M V30 8 C 10.2826 -11.2106 0.0 0 +M V30 9 F 11.1488 -11.7098 0.0 0 +M V30 10 C 9.41673 -11.711 0.0 0 +M V30 11 C 8.55031 -11.2118 0.0 0 +M V30 12 F 7.68469 -11.7126 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 4 4 4 5 +M V30 5 4 5 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 1 8 9 +M V30 9 4 8 10 +M V30 10 4 10 11 +M V30 11 1 11 12 +M V30 12 4 11 4 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 12 12 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 22.4111 -9.82037 0.0 0 +M V30 2 C 23.2775 -10.3196 0.0 0 +M V30 3 C 24.1431 -9.81897 0.0 0 +M V30 4 C 25.0096 -10.3182 0.0 0 +M V30 5 C 25.8752 -9.81757 0.0 0 +M V30 6 C 26.7418 -10.3168 0.0 0 +M V30 7 F 27.6072 -9.81617 0.0 0 +M V30 8 C 26.7426 -11.317 0.0 0 +M V30 9 F 27.6088 -11.8162 0.0 0 +M V30 10 C 25.8768 -11.8174 0.0 0 +M V30 11 C 25.0104 -11.3182 0.0 0 +M V30 12 F 24.1447 -11.819 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 4 4 4 5 +M V30 5 4 5 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 1 8 9 +M V30 9 4 8 10 +M V30 10 4 10 11 +M V30 11 1 11 12 +M V30 12 4 11 4 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 20.2152 -9.32325 0.0 0 +M V30 2 C 19.2643 -9.01344 0.0 0 +M V30 3 F 20.0082 -8.34482 0.0 0 +M V30 4 F 18.5957 -8.26982 0.0 0 +M V30 5 C 18.9545 -9.96426 0.0 0 +M V30 6 N 19.5417 -10.7737 0.0 0 +M V30 7 N 18.9533 -11.5823 0.0 0 +M V30 8 C 18.0025 -11.2725 0.0 0 +M V30 9 N 18.0033 -10.2725 0.0 0 +M V30 10 C 17.1377 -9.77186 0.0 0 +M V30 11 C 16.2713 -10.2711 0.0 0 +M V30 12 N 16.2705 -11.2711 0.0 0 +M V30 13 C 17.1361 -11.7719 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 4 1 2 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 1 10 11 +M V30 11 1 11 12 +M V30 12 1 12 13 +M V30 13 4 9 5 +M V30 14 1 13 8 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 17 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 30.4722 -10.575 0.0 0 +M V30 2 C 31.3378 -11.0758 0.0 0 +M V30 3 C 31.337 -12.0759 0.0 0 +M V30 4 Br 30.4706 -12.5751 0.0 0 +M V30 5 N 32.2043 -10.5764 0.0 0 +M V30 6 C 32.2051 -9.57639 0.0 0 +M V30 7 C 33.0715 -9.07718 0.0 0 +M V30 8 N 33.9371 -9.57779 0.0 0 +M V30 9 C 33.9363 -10.5778 0.0 0 +M V30 10 N 34.8873 -10.8876 0.0 0 +M V30 11 N 35.4753 -10.079 0.0 0 +M V30 12 C 34.8885 -9.26938 0.0 0 +M V30 13 C 35.1981 -8.31876 0.0 0 +M V30 14 F 36.149 -8.62856 0.0 0 +M V30 15 F 35.9419 -7.65014 0.0 0 +M V30 16 F 34.5295 -7.57494 0.0 0 +M V30 17 C 33.0699 -11.077 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 4 1 2 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 7 8 +M V30 8 4 8 9 +M V30 9 4 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 1 12 13 +M V30 13 1 13 14 +M V30 14 1 13 15 +M V30 15 1 13 16 +M V30 16 1 9 17 +M V30 17 1 17 5 +M V30 18 4 12 8 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 0913241608 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 12 12 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 11.8393 -6.61001 0.0 0 +M V30 2 C 12.705 -6.1094 0.0 0 CFG=1 +M V30 3 C 12.7042 -5.10938 0.0 0 +M V30 4 C 11.8377 -4.61017 0.0 0 +M V30 5 C 11.8369 -3.60995 0.0 0 +M V30 6 C 10.9705 -3.11074 0.0 0 +M V30 7 C 10.1049 -3.61135 0.0 0 +M V30 8 C 10.1057 -4.61137 0.0 0 +M V30 9 C 10.9721 -5.11058 0.0 0 +M V30 10 C 13.5714 -6.60861 0.0 0 +M V30 11 O 14.437 -6.108 0.0 0 +M V30 12 O 13.5722 -7.60863 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 CFG=1 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 4 4 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 4 8 9 +M V30 9 1 2 10 +M V30 10 2 10 11 +M V30 11 1 10 12 +M V30 12 4 9 4 +M V30 END BOND +M V30 BEGIN COLLECTION +M V30 MDLV30/STEABS ATOMS=(1 2) +M V30 END COLLECTION +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 12 11 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 3.27612 -5.22569 0.0 0 +M V30 2 C 3.27552 -6.22571 0.0 0 +M V30 3 O 4.14113 -6.72632 0.0 0 +M V30 4 C 5.00755 -6.22711 0.0 0 +M V30 5 Cl 4.50814 -5.3607 0.0 0 +M V30 6 Cl 5.50816 -5.3615 0.0 0 +M V30 7 Cl 5.87316 -6.72772 0.0 0 +M V30 8 O 2.4091 -6.72492 0.0 0 +M V30 9 C 1.54348 -6.22431 0.0 0 +M V30 10 Cl 2.04409 -5.3587 0.0 0 +M V30 11 Cl 1.04407 -5.35789 0.0 0 +M V30 12 Cl 0.677067 -6.72352 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 4 1 4 5 +M V30 5 1 4 6 +M V30 6 1 4 7 +M V30 7 1 2 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 1 9 11 +M V30 11 1 9 12 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 28 30 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 30.0085 -5.63495 0.0 0 +M V30 2 C 30.8741 -6.13556 0.0 0 CFG=1 +M V30 3 C 31.7406 -5.63615 0.0 0 +M V30 4 C 31.7413 -4.63613 0.0 0 +M V30 5 O 30.8757 -4.13552 0.0 0 +M V30 6 N 32.6078 -4.13692 0.0 0 +M V30 7 C 32.6086 -3.1369 0.0 0 +M V30 8 C 33.475 -2.63769 0.0 0 +M V30 9 N 34.3406 -3.1383 0.0 0 +M V30 10 C 34.3398 -4.13832 0.0 0 +M V30 11 N 35.2909 -4.44813 0.0 0 +M V30 12 N 35.8791 -3.63951 0.0 0 +M V30 13 C 35.2921 -2.8299 0.0 0 +M V30 14 C 35.6017 -1.87928 0.0 0 +M V30 15 F 36.5525 -2.18908 0.0 0 +M V30 16 F 36.3455 -1.21067 0.0 0 +M V30 17 F 34.933 -1.13546 0.0 0 +M V30 18 C 33.4734 -4.63753 0.0 0 +M V30 19 C 30.8735 -7.13558 0.0 0 +M V30 20 C 30.0072 -7.63479 0.0 0 +M V30 21 C 30.0063 -8.63501 0.0 0 +M V30 22 C 29.1399 -9.13421 0.0 0 +M V30 23 F 29.139 -10.1342 0.0 0 +M V30 24 C 28.274 -8.63361 0.0 0 +M V30 25 F 27.4078 -9.13281 0.0 0 +M V30 26 C 28.2749 -7.63339 0.0 0 +M V30 27 C 29.1414 -7.13438 0.0 0 +M V30 28 F 29.142 -6.13416 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 CFG=1 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 4 2 4 5 +M V30 5 1 4 6 +M V30 6 1 6 7 +M V30 7 1 7 8 +M V30 8 1 8 9 +M V30 9 4 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 1 13 14 +M V30 14 1 14 15 +M V30 15 1 14 16 +M V30 16 1 14 17 +M V30 17 1 10 18 +M V30 18 1 2 19 +M V30 19 1 19 20 +M V30 20 4 20 21 +M V30 21 4 21 22 +M V30 22 1 22 23 +M V30 23 4 22 24 +M V30 24 1 24 25 +M V30 25 4 24 26 +M V30 26 4 26 27 +M V30 27 1 27 28 +M V30 28 1 18 6 +M V30 29 4 27 20 +M V30 30 4 13 9 +M V30 END BOND +M V30 BEGIN COLLECTION +M V30 MDLV30/STEABS ATOMS=(1 2) +M V30 END COLLECTION +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 0913241610 + +M V30 COUNTS 2 2 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 14 15 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 2.73163 -4.65406 0.0 0 +M V30 2 C 3.32204 -5.46128 0.0 0 +M V30 3 N 3.01623 -6.4133 0.0 0 +M V30 4 C 3.82706 -6.99832 0.0 0 CFG=1 +M V30 5 C 3.83025 -7.99834 0.0 0 +M V30 6 C 4.69788 -8.49575 0.0 0 +M V30 7 C 4.70108 -9.49578 0.0 0 +M V30 8 C 5.5687 -9.99299 0.0 0 +M V30 9 C 6.43312 -9.49038 0.0 0 +M V30 10 C 6.42992 -8.49035 0.0 0 +M V30 11 C 5.5623 -7.99294 0.0 0 +M V30 12 C 4.63408 -6.4079 0.0 0 +M V30 13 O 5.5863 -6.71391 0.0 0 +M V30 14 O 4.32207 -5.45788 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 4 1 4 5 CFG=3 +M V30 5 1 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 4 8 9 +M V30 9 4 9 10 +M V30 10 4 10 11 +M V30 11 1 4 12 +M V30 12 2 12 13 +M V30 13 1 12 14 +M V30 14 1 14 2 +M V30 15 4 11 6 +M V30 END BOND +M V30 BEGIN COLLECTION +M V30 MDLV30/STEABS ATOMS=(1 4) +M V30 END COLLECTION +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 11 11 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 11.9979 -8.53085 0.0 0 +M V30 2 C 12.8621 -8.02783 0.0 0 +M V30 3 O 12.8585 -7.0278 0.0 0 +M V30 4 C 13.7299 -8.52465 0.0 0 +M V30 5 C 14.5942 -8.02163 0.0 0 +M V30 6 C 15.462 -8.51845 0.0 0 +M V30 7 C 16.3262 -8.01523 0.0 0 +M V30 8 C 16.3226 -7.0154 0.0 0 +M V30 9 O 17.1868 -6.51219 0.0 0 +M V30 10 C 15.4548 -6.51839 0.0 0 +M V30 11 C 14.5906 -7.0216 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 2 3 +M V30 3 1 2 4 +M V30 4 1 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 1 8 9 +M V30 9 4 8 10 +M V30 10 4 10 11 +M V30 11 4 11 5 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 16 16 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 28.8875 -6.39756 0.0 0 +M V30 2 C 28.8866 -7.39759 0.0 0 +M V30 3 C 28.0203 -7.89701 0.0 0 +M V30 4 C 29.7524 -7.89821 0.0 0 +M V30 5 C 30.6188 -7.39899 0.0 0 +M V30 6 O 31.4844 -7.89961 0.0 0 +M V30 7 C 32.3506 -7.40039 0.0 0 +M V30 8 C 33.2164 -7.90101 0.0 0 +M V30 9 C 34.0828 -7.40179 0.0 0 +M V30 10 C 34.0837 -6.40176 0.0 0 +M V30 11 C 34.95 -5.90235 0.0 0 +M V30 12 C 34.9509 -4.90232 0.0 0 +M V30 13 N 35.8172 -4.4031 0.0 0 +M V30 14 O 34.0853 -4.4017 0.0 0 +M V30 15 C 33.218 -5.90115 0.0 0 +M V30 16 C 32.3514 -6.40036 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 2 2 4 +M V30 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 4 7 8 +M V30 8 4 8 9 +M V30 9 4 9 10 +M V30 10 1 10 11 +M V30 11 1 11 12 +M V30 12 1 12 13 +M V30 13 2 12 14 +M V30 14 4 10 15 +M V30 15 4 15 16 +M V30 16 4 16 7 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 39.8986 -7.89939 0.0 0 +M V30 2 C 40.7651 -7.39997 0.0 0 +M V30 3 C 41.6307 -7.90079 0.0 0 +M V30 4 C 42.4971 -7.40137 0.0 0 +M V30 5 C 42.4979 -6.40135 0.0 0 +M V30 6 C 41.6323 -5.90073 0.0 0 +M V30 7 C 40.7659 -6.39995 0.0 0 +M V30 8 O 39.9002 -5.89933 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 4 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 1 7 8 +M V30 8 4 7 2 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 0913241611 + +M V30 COUNTS 3 3 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 7.08006 -3.97364 0.0 0 +M V30 2 C 6.21446 -3.47304 0.0 0 +M V30 3 C 6.21526 -2.47303 0.0 0 +M V30 4 C 5.34805 -3.97224 0.0 0 +M V30 5 C 4.48245 -3.47164 0.0 0 +M V30 6 O 3.61604 -3.97104 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 2 2 4 +M V30 4 1 4 5 +M V30 5 1 5 6 +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 Cl -1.35889 -3.76065 0.0 0 +M V30 2 C -2.22449 -3.25985 0.0 0 +M V30 3 I -3.0909 -3.75925 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 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 16.3075 -3.3424 0.0 0 +M V30 2 C 15.4411 -2.84299 0.0 0 +M V30 3 C 15.4403 -1.84299 0.0 0 +M V30 4 N 14.5755 -3.3438 0.0 0 +M V30 5 C 13.7091 -2.84439 0.0 0 +M V30 6 S 12.8427 -2.34499 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 4 2 4 5 +M V30 5 2 5 6 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 14 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 42.8904 -0.178637 0.0 0 +M V30 2 C 42.024 -0.677839 0.0 0 +M V30 3 O 41.1584 -0.177237 0.0 0 +M V30 4 C 42.0232 -1.67784 0.0 0 +M V30 5 C 41.1568 -2.17725 0.0 0 +M V30 6 C 41.156 -3.17725 0.0 0 +M V30 7 C 40.2896 -3.67646 0.0 0 +M V30 8 C 39.424 -3.17585 0.0 0 +M V30 9 O 38.5575 -3.67526 0.0 0 +M V30 10 C 37.6919 -3.17445 0.0 0 +M V30 11 C 36.8255 -3.67386 0.0 0 +M V30 12 O 35.9599 -3.17305 0.0 0 +M V30 13 C 39.4248 -2.17585 0.0 0 +M V30 14 C 40.2912 -1.67664 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 2 3 +M V30 3 1 2 4 +M V30 4 1 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 1 10 11 +M V30 11 2 11 12 +M V30 12 4 8 13 +M V30 13 4 13 14 +M V30 14 4 14 5 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 26.1857 -1.7204 0.0 0 +M V30 2 C 27.1857 -1.7196 0.0 0 +M V30 3 C 27.6851 -0.853194 0.0 0 +M V30 4 N 27.6865 -2.5852 0.0 0 +M V30 5 C 28.6867 -2.5844 0.0 0 +M V30 6 N 29.2735 -1.7748 0.0 0 +M V30 7 C 30.225 -2.0832 0.0 0 +M V30 8 C 31.0906 -1.5826 0.0 0 +M V30 9 C 31.957 -2.0818 0.0 0 +M V30 10 C 31.9578 -3.08181 0.0 0 +M V30 11 C 31.0922 -3.58241 0.0 0 +M V30 12 C 30.2257 -3.08321 0.0 0 +M V30 13 O 29.2747 -3.39321 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 4 1 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 4 8 9 +M V30 9 4 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 4 13 5 +M V30 14 4 12 7 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 28 30 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 53.9968 -4.57956 0.0 0 +M V30 2 C 54.8642 -4.08196 0.0 0 +M V30 3 C 55.7288 -4.58436 0.0 0 +M V30 4 N 54.867 -3.08195 0.0 0 +M V30 5 C 54.0024 -2.57955 0.0 0 +M V30 6 C 53.135 -3.07715 0.0 0 +M V30 7 O 53.1322 -4.07716 0.0 0 +M V30 8 C 52.2704 -2.57475 0.0 0 +M V30 9 O 51.4028 -3.07235 0.0 0 +M V30 10 C 50.5384 -2.56995 0.0 0 +M V30 11 C 50.541 -1.56995 0.0 0 +M V30 12 C 49.6764 -1.06754 0.0 0 +M V30 13 C 48.809 -1.56515 0.0 0 +M V30 14 C 47.9444 -1.06274 0.0 0 +M V30 15 C 47.9472 -0.0627386 0.0 0 +M V30 16 N 47.0826 0.439664 0.0 0 +M V30 17 O 48.8146 0.434864 0.0 0 +M V30 18 C 48.8064 -2.56515 0.0 0 +M V30 19 C 49.6708 -3.06755 0.0 0 +M V30 20 C 55.7346 -2.58435 0.0 0 +M V30 21 N 56.6468 -2.99395 0.0 0 +M V30 22 C 57.318 -2.25255 0.0 0 +M V30 23 C 58.3178 -2.25515 0.0 0 +M V30 24 C 58.8204 -1.39075 0.0 0 +M V30 25 C 58.3228 -0.523141 0.0 0 +M V30 26 C 57.3228 -0.520541 0.0 0 +M V30 27 C 56.8204 -1.38515 0.0 0 +M V30 28 O 55.8416 -1.59015 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 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 6 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 1 13 14 +M V30 14 1 14 15 +M V30 15 1 15 16 +M V30 16 2 15 17 +M V30 17 4 13 18 +M V30 18 4 18 19 +M V30 19 1 4 20 +M V30 20 4 20 21 +M V30 21 4 21 22 +M V30 22 4 22 23 +M V30 23 4 23 24 +M V30 24 4 24 25 +M V30 25 4 25 26 +M V30 26 4 26 27 +M V30 27 4 27 28 +M V30 28 4 19 10 +M V30 29 4 28 20 +M V30 30 4 27 22 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 0913241611 + +M V30 COUNTS 13 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 28 30 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 6.57317 -2.17182 0.0 0 +M V30 2 C 7.43877 -2.67242 0.0 0 CFG=1 +M V30 3 C 8.30527 -2.17302 0.0 0 +M V30 4 C 8.30597 -1.17302 0.0 0 +M V30 5 O 7.44037 -0.67242 0.0 0 +M V30 6 N 9.17247 -0.67382 0.0 0 +M V30 7 C 9.17327 0.32618 0.0 0 +M V30 8 C 10.0397 0.825378 0.0 0 +M V30 9 N 10.9053 0.32478 0.0 0 +M V30 10 C 10.9045 -0.67522 0.0 0 +M V30 11 N 11.8555 -0.985021 0.0 0 +M V30 12 N 12.4437 -0.176422 0.0 0 +M V30 13 C 11.8567 0.633179 0.0 0 +M V30 14 C 12.1663 1.58378 0.0 0 +M V30 15 F 13.1171 1.27398 0.0 0 +M V30 16 F 12.9101 2.25238 0.0 0 +M V30 17 F 11.4977 2.32758 0.0 0 +M V30 18 C 10.0381 -1.17442 0.0 0 +M V30 19 C 7.43817 -3.67242 0.0 0 +M V30 20 C 6.57187 -4.17162 0.0 0 +M V30 21 C 6.57097 -5.17182 0.0 0 +M V30 22 C 5.70467 -5.67102 0.0 0 +M V30 23 F 5.70377 -6.67102 0.0 0 +M V30 24 C 4.83877 -5.17042 0.0 0 +M V30 25 F 3.97257 -5.66962 0.0 0 +M V30 26 C 4.83967 -4.17022 0.0 0 +M V30 27 C 5.70617 -3.67122 0.0 0 +M V30 28 F 5.70677 -2.67102 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 CFG=1 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 4 2 4 5 +M V30 5 1 4 6 +M V30 6 1 6 7 +M V30 7 1 7 8 +M V30 8 1 8 9 +M V30 9 4 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 1 13 14 +M V30 14 1 14 15 +M V30 15 1 14 16 +M V30 16 1 14 17 +M V30 17 1 10 18 +M V30 18 1 2 19 +M V30 19 1 19 20 +M V30 20 4 20 21 +M V30 21 4 21 22 +M V30 22 1 22 23 +M V30 23 4 22 24 +M V30 24 1 24 25 +M V30 25 4 24 26 +M V30 26 4 26 27 +M V30 27 1 27 28 +M V30 28 1 18 6 +M V30 29 4 27 20 +M V30 30 4 13 9 +M V30 END BOND +M V30 BEGIN COLLECTION +M V30 MDLV30/STEABS ATOMS=(1 2) +M V30 END COLLECTION +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 12 12 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -15.5197 -1.91709 0.0 0 +M V30 2 C -14.6533 -2.4163 0.0 0 +M V30 3 C -13.7877 -1.91569 0.0 0 +M V30 4 C -12.9213 -2.4149 0.0 0 +M V30 5 C -12.0557 -1.91429 0.0 0 +M V30 6 C -11.189 -2.4135 0.0 0 +M V30 7 F -10.3236 -1.91289 0.0 0 +M V30 8 C -11.1882 -3.41372 0.0 0 +M V30 9 F -10.322 -3.91293 0.0 0 +M V30 10 C -12.0541 -3.91413 0.0 0 +M V30 11 C -12.9205 -3.41492 0.0 0 +M V30 12 F -13.7861 -3.91573 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 4 4 4 5 +M V30 5 4 5 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 1 8 9 +M V30 9 4 8 10 +M V30 10 4 10 11 +M V30 11 1 11 12 +M V30 12 4 11 4 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 F -17.7157 -1.41997 0.0 0 +M V30 2 C -18.6665 -1.11016 0.0 0 +M V30 3 F -17.9227 -0.441548 0.0 0 +M V30 4 F -19.3351 -0.366547 0.0 0 +M V30 5 C -18.9763 -2.06098 0.0 0 +M V30 6 N -18.3891 -2.8704 0.0 0 +M V30 7 N -18.9775 -3.67901 0.0 0 +M V30 8 C -19.9283 -3.36921 0.0 0 +M V30 9 N -19.9275 -2.36919 0.0 0 +M V30 10 C -20.7931 -1.86858 0.0 0 +M V30 11 C -21.6595 -2.36779 0.0 0 +M V30 12 N -21.6603 -3.36781 0.0 0 +M V30 13 C -20.7947 -3.86862 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 4 1 2 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 1 10 11 +M V30 11 1 11 12 +M V30 12 1 12 13 +M V30 13 4 9 5 +M V30 14 1 13 8 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 17 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 O -7.45865 -2.67173 0.0 0 +M V30 2 C -6.59303 -3.17254 0.0 0 +M V30 3 C -6.59383 -4.17256 0.0 0 +M V30 4 Br -7.46025 -4.67177 0.0 0 +M V30 5 N -5.72661 -2.67313 0.0 0 +M V30 6 C -5.72581 -1.67311 0.0 0 +M V30 7 C -4.8594 -1.1739 0.0 0 +M V30 8 N -3.99378 -1.67451 0.0 0 +M V30 9 C -3.99458 -2.67453 0.0 0 +M V30 10 N -3.04356 -2.98434 0.0 0 +M V30 11 N -2.45555 -2.17572 0.0 0 +M V30 12 C -3.04236 -1.3661 0.0 0 +M V30 13 C -2.73275 -0.415485 0.0 0 +M V30 14 F -1.78193 -0.725291 0.0 0 +M V30 15 F -1.98894 0.253128 0.0 0 +M V30 16 F -3.40137 0.328331 0.0 0 +M V30 17 C -4.86099 -3.17374 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 4 1 2 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 7 8 +M V30 8 4 8 9 +M V30 9 4 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 1 12 13 +M V30 13 1 13 14 +M V30 14 1 13 15 +M V30 15 1 13 16 +M V30 16 1 9 17 +M V30 17 1 17 5 +M V30 18 4 12 8 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 F -29.3636 -1.63368 0.0 0 +M V30 2 C -30.3144 -1.32388 0.0 0 +M V30 3 F -29.5706 -0.655267 0.0 0 +M V30 4 F -30.9831 -0.580267 0.0 0 +M V30 5 C -30.6243 -2.27469 0.0 0 +M V30 6 N -30.037 -3.08411 0.0 0 +M V30 7 N -30.6255 -3.89272 0.0 0 +M V30 8 C -31.5763 -3.58292 0.0 0 +M V30 9 C -32.4427 -4.08232 0.0 0 +M V30 10 N -33.3083 -3.58152 0.0 0 +M V30 11 C -33.3075 -2.5815 0.0 0 +M V30 12 C -32.4411 -2.08229 0.0 0 +M V30 13 N -31.5755 -2.5829 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 4 1 2 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 4 8 9 +M V30 9 4 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 4 13 5 +M V30 14 4 13 8 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 5 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 O -26.4285 -2.0079 0.0 0 +M V30 2 C -26.4265 -3.00792 0.0 0 +M V30 3 O -25.5595 -3.50613 0.0 0 +M V30 4 C -27.2915 -3.50953 0.0 0 +M V30 5 Br -28.1585 -3.01132 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 2 4 +M V30 4 1 4 5 +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 -37.656 -2.7206 0.0 0 +M V30 2 C -38.5224 -3.21999 0.0 0 +M V30 3 C -39.388 -2.7192 0.0 0 +M V30 4 Cl -40.2543 -3.21859 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 7 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 O -46.1882 -1.5539 0.0 0 +M V30 2 C -46.1904 -2.55371 0.0 0 +M V30 3 O -47.0574 -3.05211 0.0 0 +M V30 4 C -45.3254 -3.05551 0.0 0 +M V30 5 F -45.827 -3.92052 0.0 0 +M V30 6 F -44.827 -3.92252 0.0 0 +M V30 7 F -44.4582 -2.55731 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 2 4 +M V30 4 1 4 5 +M V30 5 1 4 6 +M V30 6 1 4 7 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 30.0626 -1.81637 0.0 0 +M V30 2 C 30.9283 -2.31699 0.0 0 +M V30 3 C 31.7947 -1.81777 0.0 0 +M V30 4 C 32.6603 -2.31839 0.0 0 +M V30 5 C 32.6595 -3.31842 0.0 0 +M V30 6 C 31.7931 -3.81784 0.0 0 +M V30 7 C 30.9275 -3.31702 0.0 0 +M V30 8 N 30.061 -3.81644 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 4 2 7 +M V30 2 1 2 1 +M V30 3 4 3 2 +M V30 4 4 4 3 +M V30 5 4 5 4 +M V30 6 4 6 5 +M V30 7 4 7 6 +M V30 8 1 8 7 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 16 16 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 22.5138 -2.3174 0.0 0 +M V30 2 C 23.3803 -1.81819 0.0 0 +M V30 3 O 24.2477 -0.318731 0.0 0 +M V30 4 N 25.9796 -0.320131 0.0 0 +M V30 5 C 25.1133 -0.819349 0.0 0 +M V30 6 C 25.1124 -1.81939 0.0 0 +M V30 7 C 24.2461 -2.3188 0.0 0 +M V30 8 C 24.2452 -3.31884 0.0 0 +M V30 9 C 23.3787 -3.81806 0.0 0 +M V30 10 C 22.513 -3.31744 0.0 0 +M V30 11 O 21.6468 -3.81666 0.0 0 +M V30 12 C 20.7811 -3.31604 0.0 0 +M V30 13 C 19.9147 -3.81526 0.0 0 +M V30 14 C 18.1826 -3.81406 0.0 0 +M V30 15 C 19.049 -3.31464 0.0 0 +M V30 16 C 19.0499 -2.3146 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 4 1 10 +M V30 2 4 2 1 +M V30 3 4 7 2 +M V30 4 2 5 3 +M V30 5 1 5 4 +M V30 6 1 6 5 +M V30 7 1 7 6 +M V30 8 4 8 7 +M V30 9 4 9 8 +M V30 10 4 10 9 +M V30 11 1 11 10 +M V30 12 1 12 11 +M V30 13 1 13 12 +M V30 14 2 15 13 +M V30 15 1 15 14 +M V30 16 1 16 15 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 14 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 57.3088 -1.04968 0.0 0 +M V30 2 C 56.4424 -1.54889 0.0 0 +M V30 3 O 55.5768 -1.04828 0.0 0 +M V30 4 C 56.4416 -2.54889 0.0 0 +M V30 5 C 55.5752 -3.04829 0.0 0 +M V30 6 C 55.5744 -4.0483 0.0 0 +M V30 7 C 54.708 -4.5475 0.0 0 +M V30 8 C 53.8423 -4.0469 0.0 0 +M V30 9 O 52.9759 -4.5463 0.0 0 +M V30 10 C 52.1103 -4.0455 0.0 0 +M V30 11 C 51.2439 -4.5449 0.0 0 +M V30 12 O 50.3783 -4.0441 0.0 0 +M V30 13 C 53.8431 -3.04689 0.0 0 +M V30 14 C 54.7096 -2.54769 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 2 3 +M V30 3 1 2 4 +M V30 4 1 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 1 10 11 +M V30 11 2 11 12 +M V30 12 4 8 13 +M V30 13 4 13 14 +M V30 14 4 14 5 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 40.6041 -2.59144 0.0 0 +M V30 2 C 41.6041 -2.59064 0.0 0 +M V30 3 C 42.1035 -1.72424 0.0 0 +M V30 4 N 42.1049 -3.45625 0.0 0 +M V30 5 C 43.1051 -3.45545 0.0 0 +M V30 6 N 43.6919 -2.64585 0.0 0 +M V30 7 C 44.6433 -2.95425 0.0 0 +M V30 8 C 45.5089 -2.45364 0.0 0 +M V30 9 C 46.3754 -2.95285 0.0 0 +M V30 10 C 46.3762 -3.95285 0.0 0 +M V30 11 C 45.5105 -4.45346 0.0 0 +M V30 12 C 44.6441 -3.95425 0.0 0 +M V30 13 O 43.6931 -4.26425 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 4 1 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 4 8 9 +M V30 9 4 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 4 13 5 +M V30 14 4 12 7 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 28 30 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 68.4152 -5.45061 0.0 0 +M V30 2 C 69.2826 -4.95301 0.0 0 +M V30 3 C 70.1472 -5.45541 0.0 0 +M V30 4 N 69.2854 -3.953 0.0 0 +M V30 5 C 68.4208 -3.4506 0.0 0 +M V30 6 C 67.5534 -3.9482 0.0 0 +M V30 7 O 67.5506 -4.94821 0.0 0 +M V30 8 C 66.6888 -3.4458 0.0 0 +M V30 9 O 65.8212 -3.9434 0.0 0 +M V30 10 C 64.9568 -3.441 0.0 0 +M V30 11 C 64.9594 -2.44099 0.0 0 +M V30 12 C 64.0948 -1.93859 0.0 0 +M V30 13 C 63.2274 -2.43619 0.0 0 +M V30 14 C 62.3628 -1.93379 0.0 0 +M V30 15 C 62.3656 -0.933784 0.0 0 +M V30 16 N 61.501 -0.431381 0.0 0 +M V30 17 O 63.233 -0.436181 0.0 0 +M V30 18 C 63.2248 -3.4362 0.0 0 +M V30 19 C 64.0892 -3.9386 0.0 0 +M V30 20 C 70.153 -3.4554 0.0 0 +M V30 21 N 71.0652 -3.865 0.0 0 +M V30 22 C 71.7364 -3.1236 0.0 0 +M V30 23 C 72.7362 -3.1262 0.0 0 +M V30 24 C 73.2388 -2.26179 0.0 0 +M V30 25 C 72.7412 -1.39419 0.0 0 +M V30 26 C 71.7412 -1.39159 0.0 0 +M V30 27 C 71.2388 -2.25619 0.0 0 +M V30 28 O 70.26 -2.46119 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 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 6 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 1 13 14 +M V30 14 1 14 15 +M V30 15 1 15 16 +M V30 16 2 15 17 +M V30 17 4 13 18 +M V30 18 4 18 19 +M V30 19 1 4 20 +M V30 20 4 20 21 +M V30 21 4 21 22 +M V30 22 4 22 23 +M V30 23 4 23 24 +M V30 24 4 24 25 +M V30 25 4 25 26 +M V30 26 4 26 27 +M V30 27 4 27 28 +M V30 28 4 19 10 +M V30 29 4 28 20 +M V30 30 4 27 22 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 39 42 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 92.5731 -3.81883 0.0 0 +M V30 2 C 93.4401 -4.31704 0.0 0 CFG=1 +M V30 3 C 93.4421 -5.31705 0.0 0 +M V30 4 C 92.5771 -5.81866 0.0 0 +M V30 5 C 91.71 -5.32045 0.0 0 +M V30 6 C 90.845 -5.82226 0.0 0 +M V30 7 C 90.8468 -6.82228 0.0 0 +M V30 8 C 91.714 -7.32049 0.0 0 +M V30 9 C 92.5791 -6.81868 0.0 0 +M V30 10 C 94.3051 -3.81523 0.0 0 +M V30 11 O 95.1721 -4.31364 0.0 0 +M V30 12 N 94.3031 -2.81541 0.0 0 +M V30 13 C 93.4361 -2.317 0.0 0 CFG=1 +M V30 14 C 92.5711 -2.81881 0.0 0 +M V30 15 C 91.7038 -2.3204 0.0 0 +M V30 16 O 91.7018 -1.32058 0.0 0 +M V30 17 N 90.839 -2.82221 0.0 0 +M V30 18 C 89.9718 -2.3238 0.0 0 +M V30 19 C 89.107 -2.82581 0.0 0 +M V30 20 N 89.1088 -3.82563 0.0 0 +M V30 21 C 89.9758 -4.32384 0.0 0 +M V30 22 N 89.77 -5.30265 0.0 0 +M V30 23 N 88.7758 -5.40886 0.0 0 +M V30 24 C 88.367 -4.49624 0.0 0 +M V30 25 C 87.3886 -4.29024 0.0 0 +M V30 26 F 87.1826 -5.26885 0.0 0 +M V30 27 F 86.4379 -4.60124 0.0 0 +M V30 28 F 87.0776 -3.33982 0.0 0 +M V30 29 C 90.8408 -3.82223 0.0 0 +M V30 30 C 93.4341 -1.31698 0.0 0 +M V30 31 C 94.2989 -0.815372 0.0 0 +M V30 32 C 94.2971 0.184646 0.0 0 +M V30 33 C 95.1619 0.686456 0.0 0 +M V30 34 F 95.1599 1.68647 0.0 0 +M V30 35 C 96.0291 0.188246 0.0 0 +M V30 36 F 96.8941 0.689856 0.0 0 +M V30 37 C 96.0309 -0.811772 0.0 0 +M V30 38 C 95.1661 -1.31358 0.0 0 +M V30 39 F 95.1681 -2.3136 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 CFG=3 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 4 4 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 4 8 9 +M V30 9 1 2 10 +M V30 10 2 10 11 +M V30 11 1 10 12 +M V30 12 1 12 13 +M V30 13 1 13 14 CFG=1 +M V30 14 1 14 15 +M V30 15 2 15 16 +M V30 16 1 15 17 +M V30 17 1 17 18 +M V30 18 1 18 19 +M V30 19 1 19 20 +M V30 20 4 20 21 +M V30 21 4 21 22 +M V30 22 4 22 23 +M V30 23 4 23 24 +M V30 24 1 24 25 +M V30 25 1 25 26 +M V30 26 1 25 27 +M V30 27 1 25 28 +M V30 28 1 21 29 +M V30 29 1 13 30 +M V30 30 1 30 31 +M V30 31 4 31 32 +M V30 32 4 32 33 +M V30 33 1 33 34 +M V30 34 4 33 35 +M V30 35 1 35 36 +M V30 36 4 35 37 +M V30 37 4 37 38 +M V30 38 1 38 39 +M V30 39 4 9 4 +M V30 40 1 29 17 +M V30 41 4 38 31 +M V30 42 4 24 20 +M V30 END BOND +M V30 BEGIN COLLECTION +M V30 MDLV30/STEABS ATOMS=(2 2 13) +M V30 END COLLECTION +M V30 END CTAB +M V30 END PRODUCT +M END \ No newline at end of file diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-12.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-12.rdf new file mode 100644 index 0000000000..14dc548674 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-12.rdf @@ -0,0 +1,1404 @@ +$RDFILE 1 +$DATM 10/28/24 11:28 +$RFMT +$RXN V3000 + + -INDIGO- 1028241128 + +M V30 COUNTS 6 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -44.4665 18.6852 0.0 0 +M V30 2 C -43.9665 17.8192 0.0 0 +M V30 3 C -43.9665 19.5512 0.0 0 +M V30 4 C -42.9665 17.8192 0.0 0 +M V30 5 C -42.4665 18.6852 0.0 0 +M V30 6 C -42.9665 19.5512 0.0 0 +M V30 7 C -42.4665 20.4173 0.0 0 +M V30 8 C -42.4665 16.9532 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 1 3 +M V30 3 2 2 4 +M V30 4 1 4 5 +M V30 5 2 5 6 +M V30 6 1 6 3 +M V30 7 1 6 7 +M V30 8 1 4 8 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 10 9 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -44.8081 12.8532 0.0 0 +M V30 2 N -43.9421 13.3528 0.0 0 +M V30 3 C -43.9421 14.3526 0.0 0 +M V30 4 P -43.0756 12.8529 0.0 0 +M V30 5 N -42.2091 13.3528 0.0 0 +M V30 6 C -41.3431 12.8532 0.0 0 +M V30 7 C -42.2091 14.3526 0.0 0 +M V30 8 N -43.0735 11.8526 0.0 0 +M V30 9 C -42.2069 11.3538 0.0 0 +M V30 10 C -43.9386 11.3511 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 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 5 7 +M V30 7 1 4 8 +M V30 8 1 8 9 +M V30 9 1 8 10 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 30 33 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -43.9191 7.07786 0.0 0 +M V30 2 C -43.9191 6.07847 0.0 0 +M V30 3 C -43.0524 5.57787 0.0 0 +M V30 4 C -42.1857 6.07847 0.0 0 +M V30 5 C -42.1857 7.07786 0.0 0 +M V30 6 C -43.0524 7.57846 0.0 0 +M V30 7 C -44.784 7.57656 0.0 0 +M V30 8 C -45.6472 7.07786 0.0 0 +M V30 9 C -45.6472 6.07847 0.0 0 +M V30 10 C -44.784 5.58147 0.0 0 +M V30 11 C -41.319 7.57846 0.0 0 +M V30 12 C -41.319 8.57956 0.0 0 +M V30 13 C -42.1857 9.08005 0.0 0 +M V30 14 C -43.0524 8.57956 0.0 0 +M V30 15 C -41.319 5.57787 0.0 0 +M V30 16 H -44.7844 8.57656 0.0 0 +M V30 17 H -46.5133 7.57774 0.0 0 +M V30 18 H -46.5129 5.57795 0.0 0 +M V30 19 H -40.453 7.07854 0.0 0 +M V30 20 H -40.453 9.07952 0.0 0 +M V30 21 H -42.1857 10.0801 0.0 0 +M V30 22 H -43.9185 9.07951 0.0 0 +M V30 23 H -40.453 6.07779 0.0 0 +M V30 24 C -43.0524 4.57678 0.0 0 +M V30 25 C -42.1857 4.07628 0.0 0 +M V30 26 C -41.319 4.57678 0.0 0 +M V30 27 H -44.7844 4.58147 0.0 0 +M V30 28 H -43.9185 4.07682 0.0 0 +M V30 29 H -42.1857 3.07628 0.0 0 +M V30 30 H -40.453 4.07682 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 2 3 4 +M V30 4 1 4 5 +M V30 5 2 5 6 +M V30 6 1 1 6 +M V30 7 1 1 7 +M V30 8 2 7 8 +M V30 9 1 8 9 +M V30 10 2 9 10 +M V30 11 1 2 10 +M V30 12 1 5 11 +M V30 13 2 11 12 +M V30 14 1 12 13 +M V30 15 2 13 14 +M V30 16 1 6 14 +M V30 17 1 4 15 +M V30 18 1 7 16 +M V30 19 1 8 17 +M V30 20 1 9 18 +M V30 21 1 11 19 +M V30 22 1 12 20 +M V30 23 1 13 21 +M V30 24 1 14 22 +M V30 25 1 15 23 +M V30 26 2 24 25 +M V30 27 1 25 26 +M V30 28 1 24 28 +M V30 29 1 25 29 +M V30 30 1 26 30 +M V30 31 1 3 24 +M V30 32 2 26 15 +M V30 33 1 10 27 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -42.9485 1.22076 0.0 0 +M V30 2 C -41.2182 1.22124 0.0 0 +M V30 3 C -42.0817 1.72087 0.0 0 +M V30 4 C -41.2182 0.220301 0.0 0 +M V30 5 C -42.9485 0.215813 0.0 0 +M V30 6 C -42.0795 -0.2792 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 H -41.5508 -3.87512 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -41.75 -8.17579 0.0 0 +M V30 2 C -41.2496 -9.71588 0.0 0 +M V30 3 C -40.9403 -8.76965 0.0 0 +M V30 4 C -42.2503 -9.71588 0.0 0 +M V30 5 C -42.5597 -8.76965 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +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 C -21.5833 6.8875 0.0 0 +M V30 2 C -22.4494 6.38751 0.0 0 +M V30 3 O -21.5833 7.88747 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 2 1 3 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241128 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -22.0833 14.5542 0.0 0 +M V30 2 C -22.0833 13.5537 0.0 0 +M V30 3 C -22.9501 13.0535 0.0 0 +M V30 4 C -22.9501 12.0486 0.0 0 +M V30 5 C -22.0812 11.5539 0.0 0 +M V30 6 C -21.2199 12.0532 0.0 0 +M V30 7 C -21.2199 13.054 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 2 3 +M V30 2 1 7 2 +M V30 3 2 6 7 +M V30 4 1 5 6 +M V30 5 2 4 5 +M V30 6 1 3 4 +M V30 7 1 2 1 +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 C -21.5833 6.8875 0.0 0 +M V30 2 C -22.4494 6.38751 0.0 0 +M V30 3 O -21.5833 7.88747 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 2 1 3 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 H -22.3652 1.38743 0.0 0 +M V30 2 H -20.6348 1.38791 0.0 0 +M V30 3 H -21.4984 1.88753 0.0 0 +M V30 4 H -20.6348 0.386968 0.0 0 +M V30 5 H -22.3652 0.38248 0.0 0 +M V30 6 H -21.4962 -0.112533 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -2.57613 6.72328 0.0 0 +M V30 2 N -2.57983 7.71838 0.0 0 +M V30 3 N -3.58804 6.7362 0.0 0 +M V30 4 N -3.59054 7.71838 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241128 + +M V30 COUNTS 6 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -42.6993 -14.1958 0.0 0 +M V30 2 C -42.6993 -15.1958 0.0 0 +M V30 3 C -41.8333 -15.6958 0.0 0 +M V30 4 C -40.9673 -15.1958 0.0 0 +M V30 5 C -40.9673 -14.1958 0.0 0 +M V30 6 C -41.8333 -13.6958 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -41.9167 -19.6764 0.0 0 +M V30 2 C -41.1077 -20.2642 0.0 0 +M V30 3 C -41.4167 -21.2153 0.0 0 +M V30 4 C -42.4167 -21.2153 0.0 0 +M V30 5 C -42.7257 -20.2642 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 1 5 4 +M V30 3 1 4 3 +M V30 4 1 3 2 +M V30 5 1 2 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -42.2506 -27.2116 0.0 0 +M V30 2 C -41.2494 -27.2116 0.0 0 +M V30 3 C -41.75 -26.3467 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 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -41.0761 -33.5267 0.0 0 +M V30 2 C -41.0798 -32.5316 0.0 0 +M V30 3 C -42.088 -33.5138 0.0 0 +M V30 4 C -42.0905 -32.5316 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -42.7622 -36.9394 0.0 0 +M V30 2 C -41.9783 -36.3219 0.0 0 +M V30 3 C -41.0052 -36.5444 0.0 0 +M V30 4 C -40.5711 -37.4402 0.0 0 +M V30 5 C -42.7567 -37.9466 0.0 0 +M V30 6 C -41.0045 -38.3473 0.0 0 +M V30 7 C -41.9783 -38.5698 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 5 +M V30 3 1 5 7 +M V30 4 1 7 6 +M V30 5 1 6 4 +M V30 6 1 4 3 +M V30 7 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -43.04 -43.0304 0.0 0 +M V30 2 C -43.0398 -42.0279 0.0 0 +M V30 3 C -42.3346 -41.3227 0.0 0 +M V30 4 C -42.3344 -43.7358 0.0 0 +M V30 5 C -41.332 -43.7358 0.0 0 +M V30 6 C -40.6267 -43.0304 0.0 0 +M V30 7 C -40.6268 -42.0279 0.0 0 +M V30 8 C -41.332 -41.3226 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 4 +M V30 3 1 4 5 +M V30 4 1 5 6 +M V30 5 1 6 7 +M V30 6 1 7 8 +M V30 7 1 8 3 +M V30 8 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 4 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -20.1637 -26.9548 0.0 0 +M V30 2 H -21.0298 -27.4548 0.0 0 +M V30 3 O -19.2977 -27.4548 0.0 0 +M V30 4 O -20.1637 -25.9548 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 1 3 +M V30 3 2 1 4 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241128 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 H -19.75 -19.9258 0.0 0 +M V30 2 H -19.2496 -21.4659 0.0 0 +M V30 3 H -18.9403 -20.5196 0.0 0 +M V30 4 H -20.2503 -21.4659 0.0 0 +M V30 5 H -20.5597 -20.5196 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +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 -20.1637 -26.9548 0.0 0 +M V30 2 H -21.0298 -27.4548 0.0 0 +M V30 3 O -19.2977 -27.4548 0.0 0 +M V30 4 O -20.1637 -25.9548 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 1 3 +M V30 3 2 1 4 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 H -20.0 -31.9264 0.0 0 +M V30 2 H -19.191 -32.5142 0.0 0 +M V30 3 H -19.5 -33.4653 0.0 0 +M V30 4 H -20.5 -33.4653 0.0 0 +M V30 5 H -20.809 -32.5142 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 1 5 4 +M V30 3 1 4 3 +M V30 4 1 3 2 +M V30 5 1 2 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -3.03182 -26.1959 0.0 0 +M V30 2 N -1.30152 -26.1954 0.0 0 +M V30 3 N -2.16503 -25.6958 0.0 0 +M V30 4 N -1.30152 -27.1964 0.0 0 +M V30 5 N -3.03182 -27.2009 0.0 0 +M V30 6 N -2.16285 -27.6959 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241128 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -3.91729 13.1217 0.0 0 +M V30 2 N -2.91604 13.1217 0.0 0 +M V30 3 N -3.41662 13.9866 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 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -2.57613 6.72328 0.0 0 +M V30 2 N -2.57983 7.71838 0.0 0 +M V30 3 N -3.58804 6.7362 0.0 0 +M V30 4 N -3.59054 7.71838 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -3.92886 1.3939 0.0 0 +M V30 2 N -3.14492 2.01147 0.0 0 +M V30 3 N -2.17189 1.78892 0.0 0 +M V30 4 N -1.73781 0.893109 0.0 0 +M V30 5 N -3.92335 0.386712 0.0 0 +M V30 6 N -2.17119 -0.0139182 0.0 0 +M V30 7 N -3.14492 -0.236468 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 5 +M V30 3 1 5 7 +M V30 4 1 7 6 +M V30 5 1 6 4 +M V30 6 1 4 3 +M V30 7 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 9 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 14.0833 7.3875 0.0 0 +M V30 2 C 14.0833 8.3875 0.0 0 +M V30 3 C 13.2173 6.8875 0.0 0 +M V30 4 C 14.9493 6.8875 0.0 0 +M V30 5 C 12.3513 7.3875 0.0 0 +M V30 6 C 13.2173 5.8875 0.0 0 +M V30 7 C 15.8153 7.3875 0.0 0 +M V30 8 C 14.9493 5.8875 0.0 0 +M V30 9 C 13.2173 8.8875 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 1 3 +M V30 3 1 1 4 +M V30 4 1 3 5 +M V30 5 1 3 6 +M V30 6 1 4 7 +M V30 7 1 4 8 +M V30 8 1 2 9 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241128 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 11 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 12.8333 14.4708 0.0 0 +M V30 2 N 13.7067 13.7426 0.0 0 +M V30 3 C 14.5536 14.4619 0.0 0 +M V30 4 P 13.6866 12.899 0.0 0 +M V30 5 O 13.6866 11.8893 0.0 0 +M V30 6 N 14.6827 12.92 0.0 0 +M V30 7 C 15.3395 12.2943 0.0 0 +M V30 8 C 15.4086 13.7362 0.0 0 +M V30 9 N 12.7228 12.9151 0.0 0 +M V30 10 C 12.2155 12.0263 0.0 0 +M V30 11 C 11.9943 13.4688 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 4 2 4 5 +M V30 5 1 4 6 +M V30 6 1 6 7 +M V30 7 1 6 8 +M V30 8 1 4 9 +M V30 9 1 9 10 +M V30 10 1 9 11 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 9 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 14.0833 7.3875 0.0 0 +M V30 2 C 14.0833 8.3875 0.0 0 +M V30 3 C 13.2173 6.8875 0.0 0 +M V30 4 C 14.9493 6.8875 0.0 0 +M V30 5 C 12.3513 7.3875 0.0 0 +M V30 6 C 13.2173 5.8875 0.0 0 +M V30 7 C 15.8153 7.3875 0.0 0 +M V30 8 C 14.9493 5.8875 0.0 0 +M V30 9 C 13.2173 8.8875 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 1 3 +M V30 3 1 1 4 +M V30 4 1 3 5 +M V30 5 1 3 6 +M V30 6 1 4 7 +M V30 7 1 4 8 +M V30 8 1 2 9 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 13.2173 1.88751 0.0 0 +M V30 2 O 13.2173 0.887493 0.0 0 +M V30 3 O 14.0833 0.387485 0.0 0 +M V30 4 O 14.9493 0.887493 0.0 0 +M V30 5 O 14.9493 1.88751 0.0 0 +M V30 6 O 14.0833 2.38751 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 S 30.71 6.96959 0.0 0 +M V30 2 S 30.7102 7.97208 0.0 0 +M V30 3 S 31.4154 8.67735 0.0 0 +M V30 4 S 31.4156 6.26422 0.0 0 +M V30 5 S 32.418 6.26422 0.0 0 +M V30 6 S 33.1233 6.96959 0.0 0 +M V30 7 S 33.1232 7.97208 0.0 0 +M V30 8 S 32.418 8.67745 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 4 +M V30 3 1 4 5 +M V30 4 1 5 6 +M V30 5 1 6 7 +M V30 6 1 7 8 +M V30 7 1 8 3 +M V30 8 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241128 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 S 30.8211 14.3939 0.0 0 +M V30 2 S 31.6051 15.0115 0.0 0 +M V30 3 S 32.5781 14.7889 0.0 0 +M V30 4 S 33.0122 13.8931 0.0 0 +M V30 5 S 30.8267 13.3867 0.0 0 +M V30 6 S 32.5788 12.9861 0.0 0 +M V30 7 S 31.6051 12.7635 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 5 +M V30 3 1 5 7 +M V30 4 1 7 6 +M V30 5 1 6 4 +M V30 6 1 4 3 +M V30 7 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 S 30.71 6.96959 0.0 0 +M V30 2 S 30.7102 7.97208 0.0 0 +M V30 3 S 31.4154 8.67735 0.0 0 +M V30 4 S 31.4156 6.26422 0.0 0 +M V30 5 S 32.418 6.26422 0.0 0 +M V30 6 S 33.1233 6.96959 0.0 0 +M V30 7 S 33.1232 7.97208 0.0 0 +M V30 8 S 32.418 8.67745 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 4 +M V30 3 1 4 5 +M V30 4 1 5 6 +M V30 5 1 6 7 +M V30 6 1 7 8 +M V30 7 1 8 3 +M V30 8 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 S 31.2182 1.80409 0.0 0 +M V30 2 S 32.9485 1.80458 0.0 0 +M V30 3 S 32.085 2.3042 0.0 0 +M V30 4 S 32.9485 0.803635 0.0 0 +M V30 5 S 31.2182 0.799147 0.0 0 +M V30 6 S 32.0872 0.304134 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 P 49.5905 7.13995 0.0 0 +M V30 2 P 49.5868 8.13505 0.0 0 +M V30 3 P 48.5786 7.15286 0.0 0 +M V30 4 P 48.5761 8.13505 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241128 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 S 32.1667 -19.4258 0.0 0 +M V30 2 S 32.6671 -20.9659 0.0 0 +M V30 3 S 32.9763 -20.0196 0.0 0 +M V30 4 S 31.6663 -20.9659 0.0 0 +M V30 5 S 31.357 -20.0196 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 S 31.5507 -26.1125 0.0 0 +M V30 2 S 31.5507 -27.1125 0.0 0 +M V30 3 S 32.4167 -27.6125 0.0 0 +M V30 4 S 33.2827 -27.1125 0.0 0 +M V30 5 S 33.2827 -26.1125 0.0 0 +M V30 6 S 32.4167 -25.6125 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 S 32.5 -31.6764 0.0 0 +M V30 2 S 33.309 -32.2642 0.0 0 +M V30 3 S 33 -33.2153 0.0 0 +M V30 4 S 32.0 -33.2153 0.0 0 +M V30 5 S 31.691 -32.2642 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 1 5 4 +M V30 3 1 4 3 +M V30 4 1 3 2 +M V30 5 1 2 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 P 48.7182 -25.6959 0.0 0 +M V30 2 P 50.4485 -25.6954 0.0 0 +M V30 3 P 49.585 -25.1958 0.0 0 +M V30 4 P 50.4485 -26.6964 0.0 0 +M V30 5 P 48.7182 -26.7009 0.0 0 +M V30 6 P 49.5872 -27.1959 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241128 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 P 48.666 13.455 0.0 0 +M V30 2 P 49.6673 13.455 0.0 0 +M V30 3 P 49.1667 14.32 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 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 P 49.5905 7.13995 0.0 0 +M V30 2 P 49.5868 8.13505 0.0 0 +M V30 3 P 48.5786 7.15286 0.0 0 +M V30 4 P 48.5761 8.13505 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 P 48.3211 2.06056 0.0 0 +M V30 2 P 49.1051 2.67814 0.0 0 +M V30 3 P 50.0781 2.45559 0.0 0 +M V30 4 P 50.5122 1.55978 0.0 0 +M V30 5 P 48.3267 1.05338 0.0 0 +M V30 6 P 50.0788 0.652748 0.0 0 +M V30 7 P 49.1051 0.430198 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 5 +M V30 3 1 5 7 +M V30 4 1 7 6 +M V30 5 1 6 4 +M V30 6 1 4 3 +M V30 7 1 3 2 +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 +M V30 1 F 66.9167 8.57361 0.0 0 +M V30 2 F 67.7257 7.98581 0.0 0 +M V30 3 F 67.4167 7.03473 0.0 0 +M V30 4 F 66.4167 7.03473 0.0 0 +M V30 5 F 66.1077 7.98581 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 1 5 4 +M V30 3 1 4 3 +M V30 4 1 3 2 +M V30 5 1 2 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241128 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 P 48.3767 -20.6137 0.0 0 +M V30 2 P 48.3769 -19.6113 0.0 0 +M V30 3 P 49.082 -18.906 0.0 0 +M V30 4 P 49.0822 -21.3191 0.0 0 +M V30 5 P 50.0846 -21.3191 0.0 0 +M V30 6 P 50.79 -20.6137 0.0 0 +M V30 7 P 50.7899 -19.6113 0.0 0 +M V30 8 P 50.0846 -18.9059 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 4 +M V30 3 1 4 5 +M V30 4 1 5 6 +M V30 5 1 6 7 +M V30 6 1 7 8 +M V30 7 1 8 3 +M V30 8 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 P 48.7182 -25.6959 0.0 0 +M V30 2 P 50.4485 -25.6954 0.0 0 +M V30 3 P 49.585 -25.1958 0.0 0 +M V30 4 P 50.4485 -26.6964 0.0 0 +M V30 5 P 48.7182 -26.7009 0.0 0 +M V30 6 P 49.5872 -27.1959 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 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 +M V30 1 P 49.6667 -31.4258 0.0 0 +M V30 2 P 50.1671 -32.9659 0.0 0 +M V30 3 P 50.4763 -32.0196 0.0 0 +M V30 4 P 49.1663 -32.9659 0.0 0 +M V30 5 P 48.857 -32.0196 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 65.8211 -25.4394 0.0 0 +M V30 2 F 66.6051 -24.8219 0.0 0 +M V30 3 F 67.5781 -25.0444 0.0 0 +M V30 4 F 68.0122 -25.9402 0.0 0 +M V30 5 F 65.8267 -26.4466 0.0 0 +M V30 6 F 67.5788 -26.8473 0.0 0 +M V30 7 F 66.6051 -27.0698 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 5 +M V30 3 1 5 7 +M V30 4 1 7 6 +M V30 5 1 6 4 +M V30 6 1 4 3 +M V30 7 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241128 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 65.8007 14.3042 0.0 0 +M V30 2 F 65.8007 13.3042 0.0 0 +M V30 3 F 66.6667 12.8042 0.0 0 +M V30 4 F 67.5327 13.3042 0.0 0 +M V30 5 F 67.5327 14.3042 0.0 0 +M V30 6 F 66.6667 14.8042 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 66.9167 8.57361 0.0 0 +M V30 2 F 67.7257 7.98581 0.0 0 +M V30 3 F 67.4167 7.03473 0.0 0 +M V30 4 F 66.4167 7.03473 0.0 0 +M V30 5 F 66.1077 7.98581 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 1 5 4 +M V30 3 1 4 3 +M V30 4 1 3 2 +M V30 5 1 2 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 66.5827 1.20503 0.0 0 +M V30 2 F 67.584 1.20503 0.0 0 +M V30 3 F 67.0834 2.06997 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 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 Cl 83.3015 2.47076 0.0 0 +M V30 2 Cl 85.0318 2.47124 0.0 0 +M V30 3 Cl 84.1683 2.97087 0.0 0 +M V30 4 Cl 85.0318 1.4703 0.0 0 +M V30 5 Cl 83.3015 1.46581 0.0 0 +M V30 6 Cl 84.1705 0.9708 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241128 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 67.6739 -20.5267 0.0 0 +M V30 2 F 67.6702 -19.5316 0.0 0 +M V30 3 F 66.662 -20.5138 0.0 0 +M V30 4 F 66.6595 -19.5316 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 65.8211 -25.4394 0.0 0 +M V30 2 F 66.6051 -24.8219 0.0 0 +M V30 3 F 67.5781 -25.0444 0.0 0 +M V30 4 F 68.0122 -25.9402 0.0 0 +M V30 5 F 65.8267 -26.4466 0.0 0 +M V30 6 F 67.5788 -26.8473 0.0 0 +M V30 7 F 66.6051 -27.0698 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 5 +M V30 3 1 5 7 +M V30 4 1 7 6 +M V30 5 1 6 4 +M V30 6 1 4 3 +M V30 7 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 66.21 -32.4471 0.0 0 +M V30 2 F 66.2102 -31.4446 0.0 0 +M V30 3 F 66.9154 -30.7393 0.0 0 +M V30 4 F 66.9156 -33.1525 0.0 0 +M V30 5 F 67.918 -33.1525 0.0 0 +M V30 6 F 68.6233 -32.4471 0.0 0 +M V30 7 F 68.6232 -31.4446 0.0 0 +M V30 8 F 67.918 -30.7392 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 4 +M V30 3 1 4 5 +M V30 4 1 5 6 +M V30 5 1 6 7 +M V30 6 1 7 8 +M V30 7 1 8 3 +M V30 8 1 3 2 +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 +M V30 1 Cl 84.5834 -19.6758 0.0 0 +M V30 2 Cl 85.0838 -21.2159 0.0 0 +M V30 3 Cl 85.393 -20.2696 0.0 0 +M V30 4 Cl 84.083 -21.2159 0.0 0 +M V30 5 Cl 83.7737 -20.2696 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241128 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 Cl 83.3015 2.47076 0.0 0 +M V30 2 Cl 85.0318 2.47124 0.0 0 +M V30 3 Cl 84.1683 2.97087 0.0 0 +M V30 4 Cl 85.0318 1.4703 0.0 0 +M V30 5 Cl 83.3015 1.46581 0.0 0 +M V30 6 Cl 84.1705 0.9708 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 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 +M V30 1 Cl 84.5834 -19.6758 0.0 0 +M V30 2 Cl 85.0838 -21.2159 0.0 0 +M V30 3 Cl 85.393 -20.2696 0.0 0 +M V30 4 Cl 84.083 -21.2159 0.0 0 +M V30 5 Cl 83.7737 -20.2696 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 102.083 -7.8625 0.0 0 +M V30 2 C 101.217 -8.3625 0.0 0 +M V30 3 C 102.949 -8.3625 0.0 0 +M V30 4 C 101.217 -9.36251 0.0 0 +M V30 5 C 102.083 -9.86252 0.0 0 +M V30 6 C 102.949 -9.36251 0.0 0 +M V30 7 C 102.083 -6.86249 0.0 0 +M V30 8 F 102.083 -5.86248 0.0 0 +M V30 9 F 101.083 -6.86249 0.0 0 +M V30 10 F 103.083 -6.86249 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 1 3 +M V30 3 2 2 4 +M V30 4 1 4 5 +M V30 5 2 5 6 +M V30 6 1 6 3 +M V30 7 1 1 7 +M V30 8 1 7 8 +M V30 9 1 7 9 +M V30 10 1 7 10 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241128 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 15.1667 -19.7597 0.0 0 +M V30 2 O 15.9757 -20.3475 0.0 0 +M V30 3 O 15.6667 -21.2986 0.0 0 +M V30 4 O 14.6667 -21.2986 0.0 0 +M V30 5 O 14.3577 -20.3475 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 1 5 4 +M V30 3 1 4 3 +M V30 4 1 3 2 +M V30 5 1 2 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 14.666 -26.8783 0.0 0 +M V30 2 O 15.6673 -26.8783 0.0 0 +M V30 3 O 15.1667 -26.0134 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 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 15.9239 -33.3601 0.0 0 +M V30 2 O 15.9202 -32.365 0.0 0 +M V30 3 O 14.912 -33.3471 0.0 0 +M V30 4 O 14.9095 -32.365 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 S 31.5507 -26.1125 0.0 0 +M V30 2 S 31.5507 -27.1125 0.0 0 +M V30 3 S 32.4167 -27.6125 0.0 0 +M V30 4 S 33.2827 -27.1125 0.0 0 +M V30 5 S 33.2827 -26.1125 0.0 0 +M V30 6 S 32.4167 -25.6125 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241128 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -1.12667 -19.9446 0.0 0 +M V30 2 N -1.12687 -20.9471 0.0 0 +M V30 3 N -1.83204 -21.6523 0.0 0 +M V30 4 N -1.83224 -19.2392 0.0 0 +M V30 5 N -2.83463 -19.2392 0.0 0 +M V30 6 N -3.54 -19.9446 0.0 0 +M V30 7 N -3.5399 -20.9471 0.0 0 +M V30 8 N -2.83463 -21.6524 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 4 +M V30 3 1 4 5 +M V30 4 1 5 6 +M V30 5 1 6 7 +M V30 6 1 7 8 +M V30 7 1 8 3 +M V30 8 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -3.03182 -26.1959 0.0 0 +M V30 2 N -1.30152 -26.1954 0.0 0 +M V30 3 N -2.16503 -25.6958 0.0 0 +M V30 4 N -1.30152 -27.1964 0.0 0 +M V30 5 N -3.03182 -27.2009 0.0 0 +M V30 6 N -2.16285 -27.6959 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 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 +M V30 1 N -1.74995 -31.8425 0.0 0 +M V30 2 N -1.24956 -33.3825 0.0 0 +M V30 3 N -0.940323 -32.4363 0.0 0 +M V30 4 N -2.25034 -33.3825 0.0 0 +M V30 5 N -2.55968 -32.4363 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 14.666 -26.8783 0.0 0 +M V30 2 O 15.6673 -26.8783 0.0 0 +M V30 3 O 15.1667 -26.0134 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 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-5.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-5.rdf new file mode 100644 index 0000000000..aefaeee7bb --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-5.rdf @@ -0,0 +1,295 @@ +$RDFILE 1 +$DATM 10/28/24 11:49 +$RFMT +$RXN V3000 + + -INDIGO- 1028241149 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 2 1 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -182.709 -36.8673 0.0 0 +M V30 2 C -181.843 -36.3673 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -173.004 -36.1173 0.0 0 +M V30 2 C -173.004 -37.1173 0.0 0 +M V30 3 C -172.138 -37.6173 0.0 0 +M V30 4 C -171.272 -37.1173 0.0 0 +M V30 5 C -171.272 -36.1173 0.0 0 +M V30 6 C -172.138 -35.6173 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241149 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -153.447 -30.5247 0.0 0 +M V30 2 C -152.663 -29.9071 0.0 0 +M V30 3 C -151.69 -30.1297 0.0 0 +M V30 4 C -151.256 -31.0255 0.0 0 +M V30 5 C -153.442 -31.5319 0.0 0 +M V30 6 C -151.69 -31.9325 0.0 0 +M V30 7 C -152.663 -32.1551 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 5 +M V30 3 1 5 7 +M V30 4 1 7 6 +M V30 5 1 6 4 +M V30 6 1 4 3 +M V30 7 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -143.284 -31.5324 0.0 0 +M V30 2 C -143.284 -30.5299 0.0 0 +M V30 3 C -142.579 -29.8246 0.0 0 +M V30 4 C -142.579 -32.2377 0.0 0 +M V30 5 C -141.576 -32.2377 0.0 0 +M V30 6 C -140.871 -31.5324 0.0 0 +M V30 7 C -140.871 -30.5299 0.0 0 +M V30 8 C -141.576 -29.8245 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 4 +M V30 3 1 4 5 +M V30 4 1 5 6 +M V30 5 1 6 7 +M V30 6 1 7 8 +M V30 7 1 8 3 +M V30 8 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241149 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 5 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -170.406 -23.7883 0.0 0 +M V30 2 C -171.272 -24.2883 0.0 0 +M V30 3 C -172.138 -23.7883 0.0 0 +M V30 4 C -173.004 -24.2883 0.0 0 +M V30 5 C -173.87 -23.7883 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 2 1 +M V30 2 2 3 2 +M V30 3 1 4 3 +M V30 4 1 5 4 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -173.004 -26.3509 0.0 0 +M V30 2 C -171.273 -26.3505 0.0 0 +M V30 3 C -172.137 -25.8508 0.0 0 +M V30 4 C -171.273 -27.3514 0.0 0 +M V30 5 C -173.004 -27.3559 0.0 0 +M V30 6 C -172.135 -27.8509 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 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 +M V30 1 C -172.138 -29.4134 0.0 0 +M V30 2 C -171.638 -30.9535 0.0 0 +M V30 3 C -171.329 -30.0072 0.0 0 +M V30 4 C -172.639 -30.9535 0.0 0 +M V30 5 C -172.948 -30.0072 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -162.427 -27.5434 0.0 0 +M V30 2 C -161.426 -27.5434 0.0 0 +M V30 3 C -161.927 -26.6784 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 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241149 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -172.138 -32.516 0.0 0 +M V30 2 C -171.329 -33.1038 0.0 0 +M V30 3 C -171.638 -34.0548 0.0 0 +M V30 4 C -172.638 -34.0548 0.0 0 +M V30 5 C -172.947 -33.1038 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 1 5 4 +M V30 3 1 4 3 +M V30 4 1 3 2 +M V30 5 1 2 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -173.004 -36.1173 0.0 0 +M V30 2 C -173.004 -37.1173 0.0 0 +M V30 3 C -172.138 -37.6173 0.0 0 +M V30 4 C -171.272 -37.1173 0.0 0 +M V30 5 C -171.272 -36.1173 0.0 0 +M V30 6 C -172.138 -35.6173 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -161.42 -35.4489 0.0 0 +M V30 2 C -161.423 -34.4538 0.0 0 +M V30 3 C -162.432 -35.4359 0.0 0 +M V30 4 C -162.434 -34.4538 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241149 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -162.427 -27.5434 0.0 0 +M V30 2 C -161.426 -27.5434 0.0 0 +M V30 3 C -161.927 -26.6784 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 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -161.42 -35.4489 0.0 0 +M V30 2 C -161.423 -34.4538 0.0 0 +M V30 3 C -162.432 -35.4359 0.0 0 +M V30 4 C -162.434 -34.4538 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -153.447 -30.5247 0.0 0 +M V30 2 C -152.663 -29.9071 0.0 0 +M V30 3 C -151.69 -30.1297 0.0 0 +M V30 4 C -151.256 -31.0255 0.0 0 +M V30 5 C -153.442 -31.5319 0.0 0 +M V30 6 C -151.69 -31.9325 0.0 0 +M V30 7 C -152.663 -32.1551 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 5 +M V30 3 1 5 7 +M V30 4 1 7 6 +M V30 5 1 6 4 +M V30 6 1 4 3 +M V30 7 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reactions-2-single-2.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reactions-2-single-2.rdf new file mode 100644 index 0000000000..fb1e1623b2 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reactions-2-single-2.rdf @@ -0,0 +1,471 @@ +$RDFILE 1 +$DATM 10/30/24 11:20 +$RFMT +$RXN V3000 + + -INDIGO- 1030241120 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 16 16 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 5.26599 -0.623142 0.0 0 +M V30 2 C 6.13241 -1.12235 0.0 0 +M V30 3 O 6.99803 -0.621745 0.0 0 +M V30 4 C 6.13321 -2.12237 0.0 0 +M V30 5 C 6.99943 -2.62178 0.0 0 +M V30 6 C 7.00023 -3.6218 0.0 0 +M V30 7 C 7.86664 -4.12101 0.0 0 +M V30 8 C 8.73246 -3.6204 0.0 0 +M V30 9 O 9.59878 -4.11981 0.0 0 +M V30 10 C 9.59958 -5.11993 0.0 0 +M V30 11 C 10.466 -5.61914 0.0 0 +M V30 12 O 11.3316 -5.11853 0.0 0 +M V30 13 C 10.4668 -6.61916 0.0 0 +M V30 14 Cl 11.3332 -7.11857 0.0 0 +M V30 15 C 8.73166 -2.62038 0.0 0 +M V30 16 C 7.86524 -2.12117 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 2 3 +M V30 3 1 2 4 +M V30 4 1 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 1 10 11 +M V30 11 1 11 12 +M V30 12 1 11 13 +M V30 13 1 13 14 +M V30 14 4 8 15 +M V30 15 4 15 16 +M V30 16 4 16 5 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 9 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 10.9704 -10.2283 0.0 0 +M V30 2 C 10.9704 -9.22826 0.0 0 +M V30 3 C 10.1044 -10.7283 0.0 0 +M V30 4 C 11.8364 -10.7283 0.0 0 +M V30 5 C 9.23838 -10.2283 0.0 0 +M V30 6 C 10.1044 -11.7283 0.0 0 +M V30 7 C 12.7024 -10.2283 0.0 0 +M V30 8 C 11.8364 -11.7283 0.0 0 +M V30 9 C 10.1044 -8.72826 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 1 3 +M V30 3 1 1 4 +M V30 4 1 3 5 +M V30 5 1 3 6 +M V30 6 1 4 7 +M V30 7 1 4 8 +M V30 8 1 2 9 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 21.4672 -8.02562 0.0 0 +M V30 2 C 22.3336 -7.52641 0.0 0 +M V30 3 C 23.1992 -8.02702 0.0 0 +M V30 4 C 24.0656 -7.52761 0.0 0 +M V30 5 F 24.9313 -8.02842 0.0 0 +M V30 6 C 24.0664 -6.52759 0.0 0 +M V30 7 Br 24.9329 -6.02838 0.0 0 +M V30 8 C 23.2008 -6.02699 0.0 0 +M V30 9 C 22.3344 -6.52639 0.0 0 +M V30 10 F 21.4688 -6.02559 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1030241120 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 21.4672 -8.02562 0.0 0 +M V30 2 C 22.3336 -7.52641 0.0 0 +M V30 3 C 23.1992 -8.02702 0.0 0 +M V30 4 C 24.0656 -7.52761 0.0 0 +M V30 5 F 24.9313 -8.02842 0.0 0 +M V30 6 C 24.0664 -6.52759 0.0 0 +M V30 7 Br 24.9329 -6.02838 0.0 0 +M V30 8 C 23.2008 -6.02699 0.0 0 +M V30 9 C 22.3344 -6.52639 0.0 0 +M V30 10 F 21.4688 -6.02559 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 34.9519 -6.98752 0.0 0 +M V30 2 C 34.0859 -7.48752 0.0 0 +M V30 3 C 34.0859 -8.48752 0.0 0 +M V30 4 C 34.9519 -8.98753 0.0 0 +M V30 5 C 35.8179 -8.48752 0.0 0 +M V30 6 C 35.8179 -7.48752 0.0 0 +M V30 7 C 34.9519 -5.98751 0.0 0 +M V30 8 C 36.684 -6.98752 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 2 3 4 +M V30 4 1 4 5 +M V30 5 2 5 6 +M V30 6 1 6 1 +M V30 7 1 1 7 +M V30 8 1 6 8 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1030241120 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 23.6555 -23.7149 0.0 0 +M V30 2 C 24.5219 -23.2157 0.0 0 +M V30 3 C 25.3875 -23.7163 0.0 0 +M V30 4 C 26.2539 -23.2169 0.0 0 +M V30 5 F 27.1195 -23.7177 0.0 0 +M V30 6 C 26.2547 -22.2168 0.0 0 +M V30 7 Br 27.1211 -21.7176 0.0 0 +M V30 8 C 25.3891 -21.7162 0.0 0 +M V30 9 C 24.5227 -22.2156 0.0 0 +M V30 10 F 23.6571 -21.7148 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +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 26.6874 -25.2816 0.0 0 +M V30 2 C 25.8211 -25.781 0.0 0 +M V30 3 C 24.9555 -25.2802 0.0 0 +M V30 4 Cl 24.0891 -25.7796 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 11 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 35.9323 -22.8327 0.0 0 +M V30 2 N 36.8057 -23.5609 0.0 0 +M V30 3 C 37.6526 -22.8416 0.0 0 +M V30 4 P 36.7856 -24.4045 0.0 0 +M V30 5 O 36.7856 -25.4142 0.0 0 +M V30 6 N 37.7817 -24.3835 0.0 0 +M V30 7 C 38.4385 -25.0092 0.0 0 +M V30 8 C 38.5076 -23.5673 0.0 0 +M V30 9 N 35.8218 -24.3884 0.0 0 +M V30 10 C 35.3145 -25.2772 0.0 0 +M V30 11 C 35.0933 -23.8347 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 4 2 4 5 +M V30 5 1 4 6 +M V30 6 1 6 7 +M V30 7 1 6 8 +M V30 8 1 4 9 +M V30 9 1 9 10 +M V30 10 1 9 11 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1030241120 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 16.156 -34.0259 0.0 0 +M V30 2 C 17.1573 -34.0259 0.0 0 +M V30 3 C 16.6567 -33.161 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 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 26.144 -34.091 0.0 0 +M V30 2 C 26.1403 -33.0959 0.0 0 +M V30 3 C 25.1321 -34.0781 0.0 0 +M V30 4 C 25.1296 -33.0959 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1030241120 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 16 16 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 7.45421 -16.3125 0.0 0 +M V30 2 C 8.3207 -16.8117 0.0 0 +M V30 3 O 9.18629 -16.3111 0.0 0 +M V30 4 C 8.3215 -17.8117 0.0 0 +M V30 5 C 9.18769 -18.3112 0.0 0 +M V30 6 C 9.18849 -19.3111 0.0 0 +M V30 7 C 10.0549 -19.8103 0.0 0 +M V30 8 C 10.9208 -19.3097 0.0 0 +M V30 9 O 11.787 -19.8091 0.0 0 +M V30 10 C 11.7878 -20.8091 0.0 0 +M V30 11 C 12.6541 -21.3084 0.0 0 +M V30 12 O 13.5198 -20.8077 0.0 0 +M V30 13 C 12.6549 -22.3084 0.0 0 +M V30 14 Cl 13.5214 -22.8078 0.0 0 +M V30 15 C 10.92 -18.3098 0.0 0 +M V30 16 C 10.0535 -17.8105 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 2 3 +M V30 3 1 2 4 +M V30 4 1 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 1 10 11 +M V30 11 1 11 12 +M V30 12 1 11 13 +M V30 13 1 13 14 +M V30 14 4 8 15 +M V30 15 4 15 16 +M V30 16 4 16 5 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 19 19 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 5.29238 -25.3675 0.0 0 +M V30 2 C 6.15799 -25.8681 0.0 0 +M V30 3 C 6.15719 -26.8682 0.0 0 +M V30 4 N 7.02449 -25.3689 0.0 0 +M V30 5 C 7.8901 -25.8695 0.0 0 +M V30 6 C 8.75651 -25.3703 0.0 0 +M V30 7 O 8.75731 -24.3703 0.0 0 +M V30 8 C 9.62222 -25.8709 0.0 0 +M V30 9 O 10.4886 -25.3717 0.0 0 +M V30 10 C 11.3542 -25.8723 0.0 0 +M V30 11 C 11.3534 -26.8724 0.0 0 +M V30 12 C 12.2191 -27.373 0.0 0 +M V30 13 C 13.0855 -26.8738 0.0 0 +M V30 14 C 13.9512 -27.3744 0.0 0 +M V30 15 C 14.8177 -26.8752 0.0 0 +M V30 16 N 15.6833 -27.3758 0.0 0 +M V30 17 O 14.8185 -25.8751 0.0 0 +M V30 18 C 13.0863 -25.8737 0.0 0 +M V30 19 C 12.2207 -25.3731 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 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 6 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 1 13 14 +M V30 14 1 14 15 +M V30 15 1 15 16 +M V30 16 2 15 17 +M V30 17 4 13 18 +M V30 18 4 18 19 +M V30 19 4 19 10 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 23.6555 -23.7149 0.0 0 +M V30 2 C 24.5219 -23.2157 0.0 0 +M V30 3 C 25.3875 -23.7163 0.0 0 +M V30 4 C 26.2539 -23.2169 0.0 0 +M V30 5 F 27.1195 -23.7177 0.0 0 +M V30 6 C 26.2547 -22.2168 0.0 0 +M V30 7 Br 27.1211 -21.7176 0.0 0 +M V30 8 C 25.3891 -21.7162 0.0 0 +M V30 9 C 24.5227 -22.2156 0.0 0 +M V30 10 F 23.6571 -21.7148 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1030241120 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 15.5577 -39.1672 0.0 0 +M V30 2 C 17.288 -39.1667 0.0 0 +M V30 3 C 16.4245 -38.6671 0.0 0 +M V30 4 C 17.288 -40.1677 0.0 0 +M V30 5 C 15.5577 -40.1721 0.0 0 +M V30 6 C 16.4266 -40.6672 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 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 +M V30 1 C 16.4229 -42.2297 0.0 0 +M V30 2 C 16.9233 -43.7698 0.0 0 +M V30 3 C 17.2325 -42.8235 0.0 0 +M V30 4 C 15.9225 -43.7698 0.0 0 +M V30 5 C 15.6132 -42.8235 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 25.2602 -40.8334 0.0 0 +M V30 2 C 25.2602 -41.8335 0.0 0 +M V30 3 C 26.1263 -42.3335 0.0 0 +M V30 4 C 26.9923 -41.8335 0.0 0 +M V30 5 C 26.9923 -40.8334 0.0 0 +M V30 6 C 26.1263 -40.3334 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reactions-3.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reactions-3.rdf new file mode 100644 index 0000000000..8952cbba65 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reactions-3.rdf @@ -0,0 +1,659 @@ +$RDFILE 1 +$DATM 10/30/24 11:09 +$RFMT +$RXN V3000 + + -INDIGO- 1030241109 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 2 1 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 0.456061 -14.8645 0.0 0 +M V30 2 C 1.32208 -14.3645 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 10.1603 -14.1145 0.0 0 +M V30 2 C 10.1603 -15.1145 0.0 0 +M V30 3 C 11.0264 -15.6145 0.0 0 +M V30 4 C 11.8924 -15.1145 0.0 0 +M V30 5 C 11.8924 -14.1145 0.0 0 +M V30 6 C 11.0264 -13.6145 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1030241109 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 29.7174 -8.5219 0.0 0 +M V30 2 C 30.5013 -7.90429 0.0 0 +M V30 3 C 31.4743 -8.1269 0.0 0 +M V30 4 C 31.9084 -9.0227 0.0 0 +M V30 5 C 29.7229 -9.52911 0.0 0 +M V30 6 C 31.475 -9.92971 0.0 0 +M V30 7 C 30.5013 -10.1523 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 5 +M V30 3 1 5 7 +M V30 4 1 7 6 +M V30 5 1 6 4 +M V30 6 1 4 3 +M V30 7 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 39.8806 -9.52961 0.0 0 +M V30 2 C 39.8808 -8.5271 0.0 0 +M V30 3 C 40.5859 -7.82179 0.0 0 +M V30 4 C 40.5861 -10.2349 0.0 0 +M V30 5 C 41.5885 -10.2349 0.0 0 +M V30 6 C 42.2939 -9.52961 0.0 0 +M V30 7 C 42.2938 -8.5271 0.0 0 +M V30 8 C 41.5885 -7.82169 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 4 +M V30 3 1 4 5 +M V30 4 1 5 6 +M V30 5 1 6 7 +M V30 6 1 7 8 +M V30 7 1 8 3 +M V30 8 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1030241109 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 5 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 12.7584 -1.78551 0.0 0 +M V30 2 C 11.8923 -2.28551 0.0 0 +M V30 3 C 11.0263 -1.78551 0.0 0 +M V30 4 C 10.1603 -2.28551 0.0 0 +M V30 5 C 9.2943 -1.78551 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 2 1 +M V30 2 2 3 2 +M V30 3 1 4 3 +M V30 4 1 5 4 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 10.1612 -4.34811 0.0 0 +M V30 2 C 11.8915 -4.34771 0.0 0 +M V30 3 C 11.028 -3.84801 0.0 0 +M V30 4 C 11.8915 -5.3486 0.0 0 +M V30 5 C 10.1612 -5.3531 0.0 0 +M V30 6 C 11.0301 -5.8481 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 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 +M V30 1 C 11.0265 -7.4106 0.0 0 +M V30 2 C 11.5268 -8.95064 0.0 0 +M V30 3 C 11.8361 -8.00441 0.0 0 +M V30 4 C 10.526 -8.95064 0.0 0 +M V30 5 C 10.2166 -8.00441 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 20.7373 -5.54054 0.0 0 +M V30 2 C 21.7385 -5.54054 0.0 0 +M V30 3 C 21.2379 -4.67559 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 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1030241109 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 11.0264 -10.5131 0.0 0 +M V30 2 C 11.8353 -11.1009 0.0 0 +M V30 3 C 11.5263 -12.052 0.0 0 +M V30 4 C 10.5264 -12.052 0.0 0 +M V30 5 C 10.2174 -11.1009 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 1 5 4 +M V30 3 1 4 3 +M V30 4 1 3 2 +M V30 5 1 2 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 10.1603 -14.1145 0.0 0 +M V30 2 C 10.1603 -15.1145 0.0 0 +M V30 3 C 11.0264 -15.6145 0.0 0 +M V30 4 C 11.8924 -15.1145 0.0 0 +M V30 5 C 11.8924 -14.1145 0.0 0 +M V30 6 C 11.0264 -13.6145 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 21.7451 -13.4461 0.0 0 +M V30 2 C 21.7414 -12.451 0.0 0 +M V30 3 C 20.7331 -13.4331 0.0 0 +M V30 4 C 20.7306 -12.451 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1030241109 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 20.7373 -5.54054 0.0 0 +M V30 2 C 21.7385 -5.54054 0.0 0 +M V30 3 C 21.2379 -4.67559 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 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 21.7451 -13.4461 0.0 0 +M V30 2 C 21.7414 -12.451 0.0 0 +M V30 3 C 20.7331 -13.4331 0.0 0 +M V30 4 C 20.7306 -12.451 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 29.7174 -8.5219 0.0 0 +M V30 2 C 30.5013 -7.90429 0.0 0 +M V30 3 C 31.4743 -8.1269 0.0 0 +M V30 4 C 31.9084 -9.0227 0.0 0 +M V30 5 C 29.7229 -9.52911 0.0 0 +M V30 6 C 31.475 -9.92971 0.0 0 +M V30 7 C 30.5013 -10.1523 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 5 +M V30 3 1 5 7 +M V30 4 1 7 6 +M V30 5 1 6 4 +M V30 6 1 4 3 +M V30 7 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1030241109 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 16.0644 -26.0506 0.0 0 +M V30 2 C 16.9308 -25.5514 0.0 0 +M V30 3 C 17.7965 -26.052 0.0 0 +M V30 4 C 18.6629 -25.5526 0.0 0 +M V30 5 F 19.5285 -26.0534 0.0 0 +M V30 6 C 18.6637 -24.5526 0.0 0 +M V30 7 Br 19.5301 -24.0534 0.0 0 +M V30 8 C 17.7981 -24.052 0.0 0 +M V30 9 C 16.9316 -24.5514 0.0 0 +M V30 10 F 16.066 -24.0506 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 29.5492 -25.0125 0.0 0 +M V30 2 C 28.6831 -25.5125 0.0 0 +M V30 3 C 28.6831 -26.5125 0.0 0 +M V30 4 C 29.5492 -27.0125 0.0 0 +M V30 5 C 30.4152 -26.5125 0.0 0 +M V30 6 C 30.4152 -25.5125 0.0 0 +M V30 7 C 29.5492 -24.0125 0.0 0 +M V30 8 C 31.2812 -25.0125 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 2 3 4 +M V30 4 1 4 5 +M V30 5 2 5 6 +M V30 6 1 6 1 +M V30 7 1 1 7 +M V30 8 1 6 8 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1030241109 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 17.3902 -39.1964 0.0 0 +M V30 2 C 18.2566 -38.6973 0.0 0 +M V30 3 C 19.1222 -39.1978 0.0 0 +M V30 4 C 19.9886 -38.6984 0.0 0 +M V30 5 F 20.8542 -39.1992 0.0 0 +M V30 6 C 19.9894 -37.6983 0.0 0 +M V30 7 Br 20.8558 -37.1992 0.0 0 +M V30 8 C 19.1238 -37.1978 0.0 0 +M V30 9 C 18.2574 -37.6971 0.0 0 +M V30 10 F 17.3918 -37.1964 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +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 20.4222 -40.7631 0.0 0 +M V30 2 C 19.5558 -41.2625 0.0 0 +M V30 3 C 18.6902 -40.7617 0.0 0 +M V30 4 Cl 17.8238 -41.2611 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 11 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 29.667 -38.3142 0.0 0 +M V30 2 N 30.5404 -39.0424 0.0 0 +M V30 3 C 31.3873 -38.3231 0.0 0 +M V30 4 P 30.5203 -39.886 0.0 0 +M V30 5 O 30.5203 -40.8957 0.0 0 +M V30 6 N 31.5164 -39.865 0.0 0 +M V30 7 C 32.1732 -40.4907 0.0 0 +M V30 8 C 32.2423 -39.0488 0.0 0 +M V30 9 N 29.5565 -39.8699 0.0 0 +M V30 10 C 29.0492 -40.7587 0.0 0 +M V30 11 C 28.828 -39.3162 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 4 2 4 5 +M V30 5 1 4 6 +M V30 6 1 6 7 +M V30 7 1 6 8 +M V30 8 1 4 9 +M V30 9 1 9 10 +M V30 10 1 9 11 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1030241109 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 16 16 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 1.18893 -31.794 0.0 0 +M V30 2 C 2.05542 -32.2932 0.0 0 +M V30 3 O 2.92101 -31.7926 0.0 0 +M V30 4 C 2.05622 -33.2932 0.0 0 +M V30 5 C 2.92241 -33.7927 0.0 0 +M V30 6 C 2.92321 -34.7927 0.0 0 +M V30 7 C 3.7896 -35.2919 0.0 0 +M V30 8 C 4.65549 -34.7913 0.0 0 +M V30 9 O 5.52168 -35.2907 0.0 0 +M V30 10 C 5.52248 -36.2907 0.0 0 +M V30 11 C 6.38887 -36.79 0.0 0 +M V30 12 O 7.25456 -36.2893 0.0 0 +M V30 13 C 6.38967 -37.79 0.0 0 +M V30 14 Cl 7.25616 -38.2893 0.0 0 +M V30 15 C 4.65469 -33.7913 0.0 0 +M V30 16 C 3.7882 -33.292 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 2 3 +M V30 3 1 2 4 +M V30 4 1 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 1 10 11 +M V30 11 1 11 12 +M V30 12 1 11 13 +M V30 13 1 13 14 +M V30 14 4 8 15 +M V30 15 4 15 16 +M V30 16 4 16 5 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 19 19 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -0.972898 -40.8491 0.0 0 +M V30 2 C -0.107291 -41.3497 0.0 0 +M V30 3 C -0.108091 -42.3498 0.0 0 +M V30 4 N 0.759217 -40.8505 0.0 0 +M V30 5 C 1.62482 -41.3511 0.0 0 +M V30 6 C 2.49123 -40.8519 0.0 0 +M V30 7 O 2.49203 -39.8518 0.0 0 +M V30 8 C 3.35694 -41.3525 0.0 0 +M V30 9 O 4.22335 -40.8533 0.0 0 +M V30 10 C 5.08895 -41.3539 0.0 0 +M V30 11 C 5.08815 -42.354 0.0 0 +M V30 12 C 5.95386 -42.8546 0.0 0 +M V30 13 C 6.82027 -42.3554 0.0 0 +M V30 14 C 7.68588 -42.856 0.0 0 +M V30 15 C 8.55238 -42.3568 0.0 0 +M V30 16 N 9.41799 -42.8574 0.0 0 +M V30 17 O 8.55318 -41.3567 0.0 0 +M V30 18 C 6.82107 -41.3553 0.0 0 +M V30 19 C 5.95546 -40.8547 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 4 1 4 5 +M V30 5 1 5 6 +M V30 6 1 6 7 +M V30 7 1 6 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 1 13 14 +M V30 14 1 14 15 +M V30 15 1 15 16 +M V30 16 2 15 17 +M V30 17 4 13 18 +M V30 18 4 18 19 +M V30 19 4 19 10 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 17.3902 -39.1964 0.0 0 +M V30 2 C 18.2566 -38.6973 0.0 0 +M V30 3 C 19.1222 -39.1978 0.0 0 +M V30 4 C 19.9886 -38.6984 0.0 0 +M V30 5 F 20.8542 -39.1992 0.0 0 +M V30 6 C 19.9894 -37.6983 0.0 0 +M V30 7 Br 20.8558 -37.1992 0.0 0 +M V30 8 C 19.1238 -37.1978 0.0 0 +M V30 9 C 18.2574 -37.6971 0.0 0 +M V30 10 F 17.3918 -37.1964 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1030241109 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 16 16 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -0.136783 -18.6481 0.0 0 +M V30 2 C 0.729633 -19.1474 0.0 0 +M V30 3 O 1.59525 -18.6467 0.0 0 +M V30 4 C 0.730433 -20.1474 0.0 0 +M V30 5 C 1.59665 -20.6468 0.0 0 +M V30 6 C 1.59745 -21.6468 0.0 0 +M V30 7 C 2.46387 -22.146 0.0 0 +M V30 8 C 3.32968 -21.6454 0.0 0 +M V30 9 O 4.196 -22.1448 0.0 0 +M V30 10 C 4.1968 -23.1449 0.0 0 +M V30 11 C 5.06322 -23.6441 0.0 0 +M V30 12 O 5.92883 -23.1435 0.0 0 +M V30 13 C 5.06402 -24.6442 0.0 0 +M V30 14 Cl 5.93043 -25.1436 0.0 0 +M V30 15 C 3.32888 -20.6454 0.0 0 +M V30 16 C 2.46247 -20.1462 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 2 3 +M V30 3 1 2 4 +M V30 4 1 4 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 1 8 9 +M V30 9 1 9 10 +M V30 10 1 10 11 +M V30 11 1 11 12 +M V30 12 1 11 13 +M V30 13 1 13 14 +M V30 14 4 8 15 +M V30 15 4 15 16 +M V30 16 4 16 5 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 9 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 5.56767 -28.2533 0.0 0 +M V30 2 C 5.56767 -27.2533 0.0 0 +M V30 3 C 4.7016 -28.7533 0.0 0 +M V30 4 C 6.43367 -28.7533 0.0 0 +M V30 5 C 3.8356 -28.2533 0.0 0 +M V30 6 C 4.7016 -29.7533 0.0 0 +M V30 7 C 7.29967 -28.2533 0.0 0 +M V30 8 C 6.43367 -29.7533 0.0 0 +M V30 9 C 4.7016 -26.7533 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 1 3 +M V30 3 1 1 4 +M V30 4 1 3 5 +M V30 5 1 3 6 +M V30 6 1 4 7 +M V30 7 1 4 8 +M V30 8 1 2 9 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 16.0644 -26.0506 0.0 0 +M V30 2 C 16.9308 -25.5514 0.0 0 +M V30 3 C 17.7965 -26.052 0.0 0 +M V30 4 C 18.6629 -25.5526 0.0 0 +M V30 5 F 19.5285 -26.0534 0.0 0 +M V30 6 C 18.6637 -24.5526 0.0 0 +M V30 7 Br 19.5301 -24.0534 0.0 0 +M V30 8 C 17.7981 -24.052 0.0 0 +M V30 9 C 16.9316 -24.5514 0.0 0 +M V30 10 F 16.066 -24.0506 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-reagent-1x1x1.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-reagent-1x1x1.rdf new file mode 100644 index 0000000000..869e7c5437 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-reagent-1x1x1.rdf @@ -0,0 +1,57 @@ +$RDFILE +$RXN V3000 + + -INDIGO- 0923241830 + +M V30 COUNTS 1 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -12.8998 40.1182 0.0 0 +M V30 2 C -13.3472 38.4467 0.0 0 +M V30 3 C -12.6411 39.1515 0.0 0 +M V30 4 C -14.314 38.7057 0.0 0 +M V30 5 C -13.8705 40.3782 0.0 0 +M V30 6 C -14.5736 39.667 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +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 +M V30 1 C -8.33136 40.1825 0.0 0 +M V30 2 C -7.83096 38.6424 0.0 0 +M V30 3 C -7.52166 39.5886 0.0 0 +M V30 4 C -8.83166 38.6424 0.0 0 +M V30 5 C -9.14106 39.5886 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M V30 BEGIN AGENT +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 H -10.9762 40.1982 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 END AGENT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-reagents-2x2x2.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-reagents-2x2x2.rdf new file mode 100644 index 0000000000..8c1d8b3800 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-reagents-2x2x2.rdf @@ -0,0 +1,98 @@ +$RDFILE +$RXN V3000 + + -INDIGO- 0923241835 + +M V30 COUNTS 2 2 2 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 9.13485 -8.17507 0.0 0 +M V30 2 C 10.8652 -8.17459 0.0 0 +M V30 3 C 10.0016 -7.67497 0.0 0 +M V30 4 C 10.8652 -9.17553 0.0 0 +M V30 5 C 9.13485 -9.18002 0.0 0 +M V30 6 C 10.0038 -9.67503 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 5.59937 -9.30747 0.0 0 +M V30 2 C 6.60063 -9.30747 0.0 0 +M V30 3 C 6.10005 -8.44253 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 3 1 +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 +M V30 1 C 15.7001 -7.97995 0.0 0 +M V30 2 C 16.2004 -9.52005 0.0 0 +M V30 3 C 16.5097 -8.57381 0.0 0 +M V30 4 C 15.1997 -9.52005 0.0 0 +M V30 5 C 14.8903 -8.57381 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 19.684 -8.34999 0.0 0 +M V30 2 C 19.684 -9.35001 0.0 0 +M V30 3 C 20.55 -9.85001 0.0 0 +M V30 4 C 21.416 -9.35001 0.0 0 +M V30 5 C 21.416 -8.34999 0.0 0 +M V30 6 C 20.55 -7.84999 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M V30 BEGIN AGENT +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 12.025 -9.625 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 12.875 -9.675 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 END AGENT +M END + From 5068a0a589ee1402ed827b37c406a25e1397d741 Mon Sep 17 00:00:00 2001 From: Zhirnoff Date: Fri, 1 Nov 2024 16:15:54 +0300 Subject: [PATCH 05/21] - updated snapshots --- .../cascade-reactions.spec.ts | 2 + ...2-different-RDF-files-1-chromium-linux.png | Bin 40257 -> 40301 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 9215 -> 9214 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 21457 -> 21598 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 36502 -> 34398 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 6936 -> 6964 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 9212 -> 9198 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 46803 -> 44903 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 25848 -> 26038 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 36502 -> 34410 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 18963 -> 18966 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 53176 -> 56523 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 36499 -> 34372 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 6513 -> 6532 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 36905 -> 37050 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 21457 -> 21598 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 46920 -> 44949 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 31064 -> 31080 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 31133 -> 30950 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 36874 -> 36902 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 15931 -> 15966 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 36905 -> 37050 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 41170 -> 41063 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 19565 -> 19436 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 6936 -> 6964 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 19632 -> 19621 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 6513 -> 6532 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 36887 -> 37035 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 36887 -> 37035 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 11057 -> 19449 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 25855 -> 26204 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 25749 -> 26036 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 31682 -> 31606 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 10566 -> 28789 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 10566 -> 28653 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 15915 -> 15931 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 25855 -> 26204 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 6513 -> 6532 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 25001 -> 25257 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 46897 -> 45049 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 53151 -> 52961 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 31099 -> 30939 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 19436 -> 19436 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 25066 -> 25308 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 25020 -> 32504 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 35336 -> 35188 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 9215 -> 9214 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 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...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 31682 -> 31606 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 9212 -> 9198 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 6513 -> 6532 bytes ...e-saved-loaded-to-KET-1-chromium-linux.png | Bin 18963 -> 18966 bytes ...e-saved-loaded-to-KET-2-chromium-linux.png | Bin 36497 -> 34391 bytes ...-cascade-reaction-2-1-1-atoms-expected.ket | 28 +- ...2000-cascade-reaction-2-1-2-1-expected.ket | 300 +- ...-v2000-cascade-reaction-2-2-1-expected.ket | 296 +- ...2000-cascade-reaction-2-3-4-1-expected.ket | 412 +-- ...-cascade-reaction-3-1-1-atoms-expected.ket | 54 +- ...2000-cascade-reaction-tails-5-expected.ket | 324 +- ...rxn-v2000-single-reaction-1x0-expected.ket | 44 +- ...rxn-v2000-single-reaction-1x1-expected.ket | 124 +- ...rxn-v2000-single-reaction-1x2-expected.ket | 208 +- ...n-v2000-single-reaction-24x24-expected.ket | 3206 ++++++++-------- ...rxn-v2000-single-reaction-2x0-expected.ket | 132 +- ...rxn-v2000-single-reaction-2x1-expected.ket | 214 +- ...rxn-v2000-single-reaction-2x2-expected.ket | 230 +- ...rxn-v2000-single-reaction-3x1-expected.ket | 114 +- ...rxn-v2000-single-reaction-3x3-expected.ket | 416 +-- ...-rxn-v2000-single-reactions-4-expected.ket | 280 +- ...-cascade-reaction-2-1-1-atoms-expected.ket | 28 +- ...-v3000-cascade-reaction-2-1-1-expected.ket | 240 +- ...3000-cascade-reaction-2-2-3-1-expected.ket | 348 +- ...-v3000-cascade-reaction-2-3-1-expected.ket | 348 +- ...-cascade-reaction-3-1-1-atoms-expected.ket | 54 +- ...xn-v3000-cascade-reaction-7-1-expected.ket | 1464 ++++---- ...000-cascade-reaction-tails-12-expected.ket | 1856 +++++----- ...rxn-v3000-single-reaction-1x0-expected.ket | 44 +- ...rxn-v3000-single-reaction-1x1-expected.ket | 124 +- ...rxn-v3000-single-reaction-1x2-expected.ket | 208 +- ...n-v3000-single-reaction-24x24-expected.ket | 3236 ++++++++--------- ...rxn-v3000-single-reaction-2x0-expected.ket | 132 +- ...rxn-v3000-single-reaction-2x1-expected.ket | 214 +- ...rxn-v3000-single-reaction-2x2-expected.ket | 240 +- ...rxn-v3000-single-reaction-3x1-expected.ket | 104 +- ...rxn-v3000-single-reaction-3x3-expected.ket | 416 +-- ...-rxn-v3000-single-reactions-4-expected.ket | 280 +- 99 files changed, 7861 insertions(+), 7859 deletions(-) diff --git a/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts b/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts index 1c812f1de4..22b454f973 100644 --- a/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts +++ b/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts @@ -10,6 +10,7 @@ import { openFile, pressButton, openFileAndAddToCanvas, + resetZoomLevelToDefault, } from '@utils'; import { closeErrorAndInfoModals } from '@utils/common/helpers'; import { FileType, verifyFile } from '@utils/files/receiveFileComparisonData'; @@ -27,6 +28,7 @@ test.describe('Cascade Reactions', () => { test.afterEach(async ({ context: _ }) => { await closeErrorAndInfoModals(page); await selectClearCanvasTool(page); + await resetZoomLevelToDefault(page); }); test.afterAll(async ({ browser }) => { diff --git a/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-Cascade-and-Sing-a30f5-ed-place-on-Canvas-from-2-different-RDF-files-1-chromium-linux.png b/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Verify-that-Cascade-and-Sing-a30f5-ed-place-on-Canvas-from-2-different-RDF-files-1-chromium-linux.png index 2ad84b069bbc486f53b517ed69d77580ca7e9a3f..27653759658c35bcbafce2ceba588d0eb224d03f 100644 GIT binary patch literal 40301 zcmeFZcUX_{`#$_el2KAfMWu{HN@;JSl1duVHlnmdJ1r#w_fsWB8Om)8+ejo5y$=3}wrs-Yp=y^RtZ&zHe?LNcduPXQSm3}XG^}&z(Jr2m{%;~Vj-hDwMch&D^ z>Z|kuCui;D;0$`Y7OUB$^3}e%V#mVty8c!BmYM>cOXGFRtFM0+*{S0mNTeqo;o;%w 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