diff --git a/ketcher-autotests/tests/Macromolecule-editor/Macro-Micro-Switcher/macro-micro-switcher.spec.ts b/ketcher-autotests/tests/Macromolecule-editor/Macro-Micro-Switcher/macro-micro-switcher.spec.ts index 897e25c702..f478919bcd 100644 --- a/ketcher-autotests/tests/Macromolecule-editor/Macro-Micro-Switcher/macro-micro-switcher.spec.ts +++ b/ketcher-autotests/tests/Macromolecule-editor/Macro-Micro-Switcher/macro-micro-switcher.spec.ts @@ -68,6 +68,7 @@ import { openPasteFromClipboard, waitForPageInit, clickOnCanvas, + selectOpenTool, } from '@utils'; import { addSuperatomAttachmentPoint, @@ -3054,3 +3055,14 @@ test.describe('Move in collepsed state on Micro canvas: ', () => { }); } }); + +test('Switch to Macro mode, verify that user cant open reactions from RDF RXN V2000/V3000 - error message is displayed', async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2102 + Description: In Macro mode, user can't open reactions from RDF RXN V2000/V3000 - error message is displayed. + */ + await selectOpenTool(page); + await openFile('RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1.rdf', page); + await pressButton(page, 'Open as New'); + await takeEditorScreenshot(page); +}); diff --git a/ketcher-autotests/tests/Macromolecule-editor/Macro-Micro-Switcher/macro-micro-switcher.spec.ts-snapshots/Switch-to-Macro-mode-verify-that-user-cant-op-cc598--RXN-V2000-V3000---error-message-is-displayed-1-chromium-linux.png b/ketcher-autotests/tests/Macromolecule-editor/Macro-Micro-Switcher/macro-micro-switcher.spec.ts-snapshots/Switch-to-Macro-mode-verify-that-user-cant-op-cc598--RXN-V2000-V3000---error-message-is-displayed-1-chromium-linux.png new file mode 100644 index 0000000000..8bf2933fb2 Binary files /dev/null and b/ketcher-autotests/tests/Macromolecule-editor/Macro-Micro-Switcher/macro-micro-switcher.spec.ts-snapshots/Switch-to-Macro-mode-verify-that-user-cant-op-cc598--RXN-V2000-V3000---error-message-is-displayed-1-chromium-linux.png differ 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..2aab8a5fe8 --- /dev/null +++ b/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts @@ -0,0 +1,1810 @@ +/* eslint-disable no-magic-numbers */ +import { Page, test } from '@playwright/test'; +import { + takeEditorScreenshot, + waitForPageInit, + selectClearCanvasTool, + openFileAndAddToCanvasAsNewProject, + selectTopPanelButton, + TopPanelButton, + openFile, + pressButton, + openFileAndAddToCanvas, + resetZoomLevelToDefault, + setZoomInputValue, + resetCurrentTool, + screenshotBetweenUndoRedo, + selectEraseTool, + selectPartOfMolecules, + selectAllStructuresOnCanvas, + copyAndPaste, + cutAndPaste, + moveOnAtom, + dragMouseTo, + clickOnFileFormatDropdown, + clickOnCanvas, + selectRing, + RingButton, + selectRectangleSelectionTool, + waitForRender, +} from '@utils'; +import { closeErrorAndInfoModals } from '@utils/common/helpers'; +import { + FileType, + verifyFile, + verifyRdfFile, +} from '@utils/files/receiveFileComparisonData'; + +async function addTail(page: Page, x: number, y: number) { + await page.mouse.click(x, y, { button: 'right' }); + await waitForRender(page, async () => { + await page.getByText('Add new tail').click(); + }); +} + +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); + await resetZoomLevelToDefault(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-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', + 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)', + }, + { + 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 }) => { + 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 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: ${testCaseDescription} RDF file with RXN V2000/V3000 single cascade reaction 2-1-1 and 3-1-1 with atoms can be loaded, reactions are displayed on Canvas with + Multi-Tailed and filled single arrows, verify that sizes of arrows are correct (single arrow: length = 7, Multi-Tailed arrow: head = 6.5, tail = 0.5, spine = 2.5). + We have a bug https://github.com/epam/Indigo/issues/2583 after fix we need update snapshots and test files. + */ + await openFileAndAddToCanvasAsNewProject(rdfFile, page); + await takeEditorScreenshot(page); + await verifyFile( + page, + ketFile, + `tests/test-data/${ketFile}`, + FileType.KET, + ); + await openFileAndAddToCanvasAsNewProject(ketFile, page); + 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); + }); + }); + + const testCases10 = [ + { + 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', + }, + ]; + + testCases10.forEach(({ rdfFile, testCaseDescription }) => { + test(`Verify that ${testCaseDescription} can be loaded, after that they can be zoomed in/out (20, 400, 100)`, 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 zoomed in/out (20, 400, 100). + */ + await openFileAndAddToCanvasAsNewProject(rdfFile, page); + await takeEditorScreenshot(page); + await setZoomInputValue(page, '20'); + await resetCurrentTool(page); + await takeEditorScreenshot(page); + await setZoomInputValue(page, '400'); + await resetCurrentTool(page); + await takeEditorScreenshot(page); + await setZoomInputValue(page, '100'); + await resetCurrentTool(page); + await takeEditorScreenshot(page); + }); + }); + + const testCases11 = [ + { + 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', + }, + ]; + + testCases11.forEach(({ rdfFile, testCaseDescription }) => { + test(`Verify that ${testCaseDescription} can be loaded, after that they can be Undo/Redo`, 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 Undo/Redo. + */ + await openFileAndAddToCanvasAsNewProject(rdfFile, page); + await takeEditorScreenshot(page); + await screenshotBetweenUndoRedo(page); + await takeEditorScreenshot(page); + }); + }); + + const testCases12 = [ + { + 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', + }, + ]; + + testCases12.forEach(({ rdfFile, testCaseDescription }) => { + test(`Verify that ${testCaseDescription} can be loaded, after that they can be deleted by Erase tool`, 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 deleted by Erase tool and can be Undo/Redo. + */ + await openFileAndAddToCanvasAsNewProject(rdfFile, page); + await takeEditorScreenshot(page); + await selectPartOfMolecules(page); + await selectEraseTool(page); + await takeEditorScreenshot(page); + await screenshotBetweenUndoRedo(page); + await takeEditorScreenshot(page); + }); + }); + + const testCases13 = [ + { + 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', + }, + ]; + + testCases13.forEach(({ rdfFile, testCaseDescription }) => { + test(`Verify that ${testCaseDescription} can be loaded, after that they can be copy/pasted and Undo/Redo`, 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 copy/pasted and Undo/Redo. + */ + await openFileAndAddToCanvasAsNewProject(rdfFile, page); + await takeEditorScreenshot(page); + await selectAllStructuresOnCanvas(page); + await copyAndPaste(page); + await clickOnCanvas(page, 500, 500); + await takeEditorScreenshot(page); + await screenshotBetweenUndoRedo(page); + await takeEditorScreenshot(page); + }); + }); + + const testCases14 = [ + { + 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', + }, + ]; + + testCases14.forEach(({ rdfFile, testCaseDescription }) => { + test(`Verify that ${testCaseDescription} can be loaded, after that they can be cut/pasted and Undo/Redo`, 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 cut/pasted and Undo/Redo. + */ + await openFileAndAddToCanvasAsNewProject(rdfFile, page); + await takeEditorScreenshot(page); + await selectAllStructuresOnCanvas(page); + await cutAndPaste(page); + await clickOnCanvas(page, 500, 500); + await takeEditorScreenshot(page); + await screenshotBetweenUndoRedo(page); + await takeEditorScreenshot(page); + }); + }); + + const testCases15 = [ + { + 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', + }, + ]; + + testCases15.forEach(({ rdfFile, testCaseDescription }) => { + test(`Verify that ${testCaseDescription} can be loaded, after that they can be selected/moved and Undo/Redo`, 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 selected/moved and Undo/Redo. + */ + await openFileAndAddToCanvasAsNewProject(rdfFile, page); + await takeEditorScreenshot(page); + await selectAllStructuresOnCanvas(page); + await moveOnAtom(page, 'C', 2); + await dragMouseTo(300, 600, page); + await takeEditorScreenshot(page); + await screenshotBetweenUndoRedo(page); + await takeEditorScreenshot(page); + }); + }); + + test('Verify that empty Canvas with single Arrow (0:0 reactions) can be saved to RDF RXN V2000', async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2102 + Description: Empty Canvas with single Arrow (0:0 reactions) can be saved to RDF RXN V2000. + */ + await openFileAndAddToCanvasAsNewProject('KET/single-arrow.ket', page); + await takeEditorScreenshot(page); + await verifyRdfFile( + page, + 'v2000', + 'RDF-V2000/single-arrow-expected.rdf', + 'tests/test-data/RDF-V2000/single-arrow-expected.rdf', + [1, 5], + ); + await openFileAndAddToCanvasAsNewProject( + 'RDF-V2000/single-arrow-expected.rdf', + page, + ); + await takeEditorScreenshot(page); + }); + + test('Verify that empty Canvas with single Arrow (0:0 reactions) can be saved to RDF RXN V3000', async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2102 + Description: Empty Canvas with single Arrow (0:0 reactions) can be saved to RDF RXN V3000. + */ + await openFileAndAddToCanvasAsNewProject('KET/single-arrow.ket', page); + await takeEditorScreenshot(page); + await verifyRdfFile( + page, + 'v3000', + 'RDF-V3000/single-arrow-expected.rdf', + 'tests/test-data/RDF-V3000/single-arrow-expected.rdf', + [1, 5], + ); + await openFileAndAddToCanvasAsNewProject( + 'RDF-V3000/single-arrow-expected.rdf', + page, + ); + await takeEditorScreenshot(page); + }); + + test('Verify that empty Canvas with Multi-Tailed Arrow (0:0 reactions) can be saved to RDF RXN V2000', async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2237 + Description: Empty Canvas with Multi-Tailed Arrow (0:0 reactions) can be saved to RDF RXN V2000. + */ + await openFileAndAddToCanvasAsNewProject( + 'KET/multi-tailed-arrow-default.ket', + page, + ); + await takeEditorScreenshot(page); + await verifyRdfFile( + page, + 'v2000', + 'RDF-V2000/multi-tailed-arrow-default-expected.rdf', + 'tests/test-data/RDF-V2000/multi-tailed-arrow-default-expected.rdf', + [1, 5], + ); + await openFileAndAddToCanvasAsNewProject( + 'RDF-V2000/multi-tailed-arrow-default-expected.rdf', + page, + ); + await takeEditorScreenshot(page); + }); + + test('Verify that empty Canvas with Multi-Tailed Arrow (0:0 reactions) can be saved to RDF RXN V3000', async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2237 + Description: Empty Canvas with Multi-Tailed Arrow (0:0 reactions) can be saved to RDF RXN V3000. + */ + await openFileAndAddToCanvasAsNewProject( + 'KET/multi-tailed-arrow-default.ket', + page, + ); + await takeEditorScreenshot(page); + await verifyRdfFile( + page, + 'v3000', + 'RDF-V3000/multi-tailed-arrow-default-expected.rdf', + 'tests/test-data/RDF-V3000/multi-tailed-arrow-default-expected.rdf', + [1, 5], + ); + await openFileAndAddToCanvasAsNewProject( + 'RDF-V3000/multi-tailed-arrow-default-expected.rdf', + page, + ); + await takeEditorScreenshot(page); + }); + + const testCases16 = [ + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-1x0.rdf', + rdfFileExpected: + 'RDF-V2000/rdf-rxn-v2000-single-reaction-1x0-expected.rdf', + testCaseDescription: 'RDF file with RXN V2000 single reactions (1:0)', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-1x1.rdf', + rdfFileExpected: + 'RDF-V2000/rdf-rxn-v2000-single-reaction-1x1-expected.rdf', + testCaseDescription: 'RDF file with RXN V2000 single reactions (1:1)', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-1x2.rdf', + rdfFileExpected: + 'RDF-V2000/rdf-rxn-v2000-single-reaction-1x2-expected.rdf', + testCaseDescription: 'RDF file with RXN V2000 single reactions (1:2)', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-2x0.rdf', + rdfFileExpected: + 'RDF-V2000/rdf-rxn-v2000-single-reaction-2x0-expected.rdf', + testCaseDescription: 'RDF file with RXN V2000 single reactions (2:0)', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-2x1.rdf', + rdfFileExpected: + 'RDF-V2000/rdf-rxn-v2000-single-reaction-2x1-expected.rdf', + testCaseDescription: 'RDF file with RXN V2000 single reactions (2:1)', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-2x2.rdf', + rdfFileExpected: + 'RDF-V2000/rdf-rxn-v2000-single-reaction-2x2-expected.rdf', + testCaseDescription: 'RDF file with RXN V2000 single reactions (2:2)', + // We have a bug https://github.com/epam/Indigo/issues/2412 + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-3x1.rdf', + rdfFileExpected: + 'RDF-V2000/rdf-rxn-v2000-single-reaction-3x1-expected.rdf', + testCaseDescription: 'RDF file with RXN V2000 single reactions (3:1)', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-3x3.rdf', + rdfFileExpected: + 'RDF-V2000/rdf-rxn-v2000-single-reaction-3x3-expected.rdf', + testCaseDescription: 'RDF file with RXN V2000 single reactions (3:3)', + // We have a bug https://github.com/epam/Indigo/issues/2412 + }, + ]; + + testCases16.forEach(({ rdfFile, rdfFileExpected, testCaseDescription }) => { + test(`Verify that ${testCaseDescription} can be loaded, after that they can be saved/loaded from RDF V2000`, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2237 + Description: ${testCaseDescription} can be loaded, reactions are displayed on Canvas with a single filled arrow + and correct positions, after that they can be saved to RDF V2000 with correct sizes and positions, after that loaded from RDF V2000 with correct sizes and positions. + */ + await openFileAndAddToCanvasAsNewProject(rdfFile, page); + await takeEditorScreenshot(page); + await verifyRdfFile( + page, + 'v2000', + `${rdfFileExpected}`, + `tests/test-data/${rdfFileExpected}`, + ); + await openFileAndAddToCanvasAsNewProject(`${rdfFileExpected}`, page); + await takeEditorScreenshot(page); + }); + }); + + const testCases17 = [ + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-1x0.rdf', + rdfFileExpected: + 'RDF-V3000/rdf-rxn-v3000-single-reaction-1x0-expected.rdf', + testCaseDescription: 'RDF file with RXN V3000 single reactions (1:0)', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-1x1.rdf', + rdfFileExpected: + 'RDF-V3000/rdf-rxn-v3000-single-reaction-1x1-expected.rdf', + testCaseDescription: 'RDF file with RXN V3000 single reactions (1:1)', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-1x2.rdf', + rdfFileExpected: + 'RDF-V3000/rdf-rxn-v3000-single-reaction-1x2-expected.rdf', + testCaseDescription: 'RDF file with RXN V3000 single reactions (1:2)', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-2x0.rdf', + rdfFileExpected: + 'RDF-V3000/rdf-rxn-v3000-single-reaction-2x0-expected.rdf', + testCaseDescription: 'RDF file with RXN V3000 single reactions (2:0)', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-2x1.rdf', + rdfFileExpected: + 'RDF-V3000/rdf-rxn-v3000-single-reaction-2x1-expected.rdf', + testCaseDescription: 'RDF file with RXN V3000 single reactions (2:1)', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-2x2.rdf', + rdfFileExpected: + 'RDF-V3000/rdf-rxn-v3000-single-reaction-2x2-expected.rdf', + testCaseDescription: 'RDF file with RXN V3000 single reactions (2:2)', + // We have a bug https://github.com/epam/Indigo/issues/2412 + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-3x1.rdf', + rdfFileExpected: + 'RDF-V3000/rdf-rxn-v3000-single-reaction-3x1-expected.rdf', + testCaseDescription: 'RDF file with RXN V3000 single reactions (3:1)', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-3x3.rdf', + rdfFileExpected: + 'RDF-V3000/rdf-rxn-v3000-single-reaction-3x3-expected.rdf', + testCaseDescription: 'RDF file with RXN V3000 single reactions (3:3)', + // We have a bug https://github.com/epam/Indigo/issues/2412 + }, + ]; + + testCases17.forEach(({ rdfFile, rdfFileExpected, testCaseDescription }) => { + test(`Verify that ${testCaseDescription} can be loaded, after that they can be saved/loaded from RDF V3000`, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2237 + Description: ${testCaseDescription} can be loaded, reactions are displayed on Canvas with a single filled arrow + and correct positions, after that they can be saved to RDF V2000 with correct sizes and positions, after that loaded from RDF V3000 with correct sizes and positions. + */ + await openFileAndAddToCanvasAsNewProject(rdfFile, page); + await takeEditorScreenshot(page); + await verifyRdfFile( + page, + 'v3000', + `${rdfFileExpected}`, + `tests/test-data/${rdfFileExpected}`, + ); + await openFileAndAddToCanvasAsNewProject(`${rdfFileExpected}`, page); + await takeEditorScreenshot(page); + }); + }); + + const testCases18 = [ + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-single-reaction-24x24.rdf', + rdfFileExpected: + 'RDF-V2000/rdf-rxn-v2000-single-reaction-24x24-expected.rdf', + testCaseDescription: 'RDF file with RXN V2000 single reactions (24:24)', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-single-reaction-24x24.rdf', + rdfFileExpected: + 'RDF-V3000/rdf-rxn-v3000-single-reaction-24x24-expected.rdf', + testCaseDescription: 'RDF file with RXN V3000 single reactions (24:24)', + }, + ]; + + testCases18.forEach(({ rdfFile, rdfFileExpected, testCaseDescription }) => { + test(`Verify that ${testCaseDescription} can be loaded, after that they can be saved/loaded to RDF`, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2237 + Description: ${testCaseDescription} can be loaded, reactions are displayed on Canvas with a single filled arrow + and correct positions, after that they can be saved to RDF with correct sizes and positions, after that loaded from RDF with correct sizes and positions. + Now test working not in proper way because we have a bug https://github.com/epam/Indigo/issues/2412 + After fix we should update snapshots and test files + */ + const fileFormat = rdfFile.includes('V2000') ? 'v2000' : 'v3000'; + await openFileAndAddToCanvasAsNewProject(rdfFile, page); + await takeEditorScreenshot(page); + await verifyRdfFile( + page, + fileFormat, + `${rdfFileExpected}`, + `tests/test-data/${rdfFileExpected}`, + ); + await openFileAndAddToCanvasAsNewProject(rdfFileExpected, page); + await takeEditorScreenshot(page); + }); + }); + + const testCases19 = [ + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-1-1.rdf', + rdfFileExpected: + 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-1-1-expected.rdf', + testCaseDescription: + 'RDF file with RXN V2000 single cascade reaction 2-1-1', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-2-1.rdf', + rdfFileExpected: + 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-2-1-expected.rdf', + testCaseDescription: + 'RDF file with RXN V2000 single cascade reaction 2-2-1', + // We have bug and after fix need to update snapshots and test files https://github.com/epam/Indigo/issues/2416 + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-3-1.rdf', + rdfFileExpected: + 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-3-1-expected.rdf', + testCaseDescription: + 'RDF file with RXN V2000 single cascade reaction 2-3-1', + // We have bug and after fix need to update snapshots and test files https://github.com/epam/Indigo/issues/2416 + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-1-2-1.rdf', + rdfFileExpected: + 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-1-2-1-expected.rdf', + 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', + rdfFileExpected: + 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-2-3-1-expected.rdf', + testCaseDescription: + 'RDF file with RXN V2000 single cascade reaction 2-2-3-1', + // We have bug and after fix need to update snapshots and test files https://github.com/epam/Indigo/issues/2416 + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-3-4-1.rdf', + rdfFileExpected: + 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-3-4-1-expected.rdf', + testCaseDescription: + 'RDF file with RXN V2000 single cascade reaction 2-3-4-1', + // We have bug and after fix need to update snapshots and test files https://github.com/epam/Indigo/issues/2416 + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-7-1.rdf', + rdfFileExpected: + 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-7-1-expected.rdf', + testCaseDescription: + 'RDF file with RXN V2000 single cascade reaction 7-1', + // We have bug and after fix need to update snapshots and test files https://github.com/epam/Indigo/issues/2416 + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-tails-5.rdf', + rdfFileExpected: + 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-tails-5-expected.rdf', + testCaseDescription: + 'RDF file with RXN V2000 single cascade reaction 5 tails', + }, + { + rdfFile: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-tails-12.rdf', + rdfFileExpected: + 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-tails-12-expected.rdf', + testCaseDescription: + 'RDF file with RXN V2000 single cascade reaction 12 tails', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1.rdf', + rdfFileExpected: + 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1-expected.rdf', + testCaseDescription: + 'RDF file with RXN V3000 single cascade reaction 2-1-1', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-2-1.rdf', + rdfFileExpected: + 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-2-1-expected.rdf', + testCaseDescription: + 'RDF file with RXN V3000 single cascade reaction 2-2-1', + // We have bug and after fix need to update snapshots and test files https://github.com/epam/Indigo/issues/2416 + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-3-1.rdf', + rdfFileExpected: + 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-3-1-expected.rdf', + testCaseDescription: + 'RDF file with RXN V3000 single cascade reaction 2-3-1', + // We have bug and after fix need to update snapshots and test files https://github.com/epam/Indigo/issues/2416 + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-2-1.rdf', + rdfFileExpected: + 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-2-1-expected.rdf', + 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', + rdfFileExpected: + 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-2-3-1-expected.rdf', + testCaseDescription: + 'RDF file with RXN V3000 single cascade reaction 2-2-3-1', + // We have bug and after fix need to update snapshots and test files https://github.com/epam/Indigo/issues/2416 + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-3-4-1.rdf', + rdfFileExpected: + 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-3-4-1-expected.rdf', + testCaseDescription: + 'RDF file with RXN V3000 single cascade reaction 2-3-4-1', + // We have bug and after fix need to update snapshots and test files https://github.com/epam/Indigo/issues/2416 + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-7-1.rdf', + rdfFileExpected: + 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-7-1-expected.rdf', + testCaseDescription: + 'RDF file with RXN V3000 single cascade reaction 7-1', + // We have bug and after fix need to update snapshots and test files https://github.com/epam/Indigo/issues/2416 + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-5.rdf', + rdfFileExpected: + 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-5-expected.rdf', + testCaseDescription: + 'RDF file with RXN V3000 single cascade reaction 5 tails', + }, + { + rdfFile: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-12.rdf', + rdfFileExpected: + 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-12-expected.rdf', + testCaseDescription: + 'RDF file with RXN V3000 single cascade reaction 12 tails', + }, + ]; + + testCases19.forEach(({ rdfFile, rdfFileExpected, testCaseDescription }) => { + test(`Verify that ${testCaseDescription} can be loaded, after that they can be saved/loaded to RDF`, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2237 + Description: ${testCaseDescription} RDF file with RXN V2000/V3000 can be loaded, after that they can be saved/loaded to RDF. + */ + const fileFormat = rdfFile.includes('V2000') ? 'v2000' : 'v3000'; + await openFileAndAddToCanvasAsNewProject(rdfFile, page); + await takeEditorScreenshot(page); + await verifyRdfFile( + page, + fileFormat, + `${rdfFileExpected}`, + `tests/test-data/${rdfFileExpected}`, + ); + await openFileAndAddToCanvasAsNewProject(rdfFileExpected, page); + await takeEditorScreenshot(page); + }); + }); + + const testCases20 = [ + { + ketFile: 'KET/ket-single-reaction-1x1-with-several-tails.ket', + rdfFileExpectedV2000: + 'RDF-V2000/ket-single-reaction-1x1-with-several-tails-expected.rdf', + rdfFileExpectedV3000: + 'RDF-V3000/ket-single-reaction-1x1-with-several-tails-expected.rdf', + testCaseDescription: 'KET single reaction (1:1) with several tails', + }, + ]; + + testCases20.forEach( + ({ + ketFile, + rdfFileExpectedV2000, + rdfFileExpectedV3000, + testCaseDescription, + }) => { + (['v2000', 'v3000'] as const).forEach((format) => { + test(`Verify that ${testCaseDescription} can be save/load to/from ${format.toUpperCase()} and verify that there are only one reactant`, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2237 + Description: Now test working not in proper way because we have a bug https://github.com/epam/Indigo/issues/2426 + After fix we should update snapshots and test files. + */ + const rdfFileExpected = + format === 'v2000' ? rdfFileExpectedV2000 : rdfFileExpectedV3000; + await openFileAndAddToCanvasAsNewProject(ketFile, page); + await takeEditorScreenshot(page); + await verifyRdfFile( + page, + format, + rdfFileExpected, + `tests/test-data/${rdfFileExpected}`, + ); + await openFileAndAddToCanvasAsNewProject(rdfFileExpected, page); + await takeEditorScreenshot(page); + }); + }); + }, + ); + + const testCases21 = [ + { + ketFile: 'KET/ket-cascade-reaction-with-reagents.ket', + rdfFileExpectedV2000: + 'RDF-V2000/ket-cascade-reaction-with-reagents-expected.rdf', + rdfFileExpectedV3000: + 'RDF-V3000/ket-cascade-reaction-with-reagents-expected.rdf', + testCaseDescription: 'KET cascade reaction with reagents', + }, + ]; + + testCases21.forEach( + ({ + ketFile, + rdfFileExpectedV2000, + rdfFileExpectedV3000, + testCaseDescription, + }) => { + (['v2000', 'v3000'] as const).forEach((format) => { + test(`Verify that ${testCaseDescription} can be save/load to/from ${format.toUpperCase()} and verify that there are no reagents and cascade reactions`, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2237 + Description: Now test working not in proper way because we have a bug https://github.com/epam/Indigo/issues/2550 + After fix we should update snapshots and test files. + */ + const rdfFileExpected = + format === 'v2000' ? rdfFileExpectedV2000 : rdfFileExpectedV3000; + await openFileAndAddToCanvasAsNewProject(ketFile, page); + await takeEditorScreenshot(page); + await verifyRdfFile( + page, + format, + rdfFileExpected, + `tests/test-data/${rdfFileExpected}`, + ); + await openFileAndAddToCanvasAsNewProject(rdfFileExpected, page); + await takeEditorScreenshot(page); + }); + }); + }, + ); + + const testCases22 = [ + { + ketFile: 'KET/ket-cascade-single-reactions-with-matching.ket', + rdfFileExpectedV2000: + 'RDF-V2000/ket-cascade-single-reactions-with-matching-expected.rdf', + rdfFileExpectedV3000: + 'RDF-V3000/ket-cascade-single-reactions-with-matching-expected.rdf', + testCaseDescription: + 'KET several single and cascade reactions with single and Multi-Tailed arrows, pluses and with matched products/reactants', + }, + { + ketFile: 'KET/ket-cascade-single-reactions-without-matching.ket', + rdfFileExpectedV2000: + 'RDF-V2000/ket-cascade-single-reactions-without-matching-expected.rdf', + rdfFileExpectedV3000: + 'RDF-V3000/ket-cascade-single-reactions-without-matching-expected.rdf', + testCaseDescription: + 'KET several single and cascade reactions with single and Multi-Tailed arrows, pluses and without matched products/reactants', + }, + ]; + + testCases22.forEach( + ({ + ketFile, + rdfFileExpectedV2000, + rdfFileExpectedV3000, + testCaseDescription, + }) => { + (['v2000', 'v3000'] as const).forEach((format) => { + test(`Verify that ${testCaseDescription} can be saved/loaded to/from ${format.toUpperCase()}`, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2237 + Description: ${testCaseDescription} can be saved to RDF ${format.toUpperCase()} format, then reloaded with correct structure. + */ + + const rdfFileExpected = + format === 'v2000' ? rdfFileExpectedV2000 : rdfFileExpectedV3000; + + await openFileAndAddToCanvasAsNewProject(ketFile, page); + await takeEditorScreenshot(page); + await verifyRdfFile( + page, + format, + rdfFileExpected, + `tests/test-data/${rdfFileExpected}`, + ); + await openFileAndAddToCanvasAsNewProject(rdfFileExpected, page); + await takeEditorScreenshot(page); + }); + }); + }, + ); + + const testCases23 = [ + { + ketFile: 'KET/ket-single-reaction-0x1.ket', + rdfFileExpectedV2000: 'RDF-V2000/ket-single-reaction-0x1-expected.rdf', + rdfFileExpectedV3000: 'RDF-V3000/ket-single-reaction-0x1-expected.rdf', + testCaseDescription: 'KET single reaction (0:1)', + }, + { + ketFile: 'KET/ket-single-reaction-0x2.ket', + rdfFileExpectedV2000: 'RDF-V2000/ket-single-reaction-0x2-expected.rdf', + rdfFileExpectedV3000: 'RDF-V3000/ket-single-reaction-0x2-expected.rdf', + testCaseDescription: 'KET single reaction (0:2)', + }, + { + ketFile: 'KET/ket-single-reaction-2x0.ket', + rdfFileExpectedV2000: 'RDF-V2000/ket-single-reaction-2x0-expected.rdf', + rdfFileExpectedV3000: 'RDF-V3000/ket-single-reaction-2x0-expected.rdf', + testCaseDescription: 'KET single reaction (2:0)', + }, + { + ketFile: 'KET/ket-single-reaction-1x1-with-several-tails.ket', + rdfFileExpectedV2000: + 'RDF-V2000/ket-single-reaction-1x1-with-several-tails-expected.rdf', + rdfFileExpectedV3000: + 'RDF-V3000/ket-single-reaction-1x1-with-several-tails-expected.rdf', + testCaseDescription: 'KET single reaction (1:1 with several tails)', + }, + { + ketFile: 'KET/ket-single-reaction-2x2-with-pluses.ket', + rdfFileExpectedV2000: + 'RDF-V2000/ket-single-reaction-2x2-with-pluses-expected.rdf', + rdfFileExpectedV3000: + 'RDF-V3000/ket-single-reaction-2x2-with-pluses-expected.rdf', + testCaseDescription: 'KET single reaction (2:2 with pluses)', + }, + { + ketFile: 'KET/ket-single-reaction-3x1.ket', + rdfFileExpectedV2000: 'RDF-V2000/ket-single-reaction-3x1-expected.rdf', + rdfFileExpectedV3000: 'RDF-V3000/ket-single-reaction-3x1-expected.rdf', + testCaseDescription: 'KET single reaction (3:1)', + }, + { + ketFile: 'KET/ket-cascade-reaction-3-1-2-1-1.ket', + rdfFileExpectedV2000: + 'RDF-V2000/ket-cascade-reaction-3-1-2-1-1-expected.rdf', + rdfFileExpectedV3000: + 'RDF-V3000/ket-cascade-reaction-3-1-2-1-1-expected.rdf', + testCaseDescription: 'KET cascade reaction (3-1-2-1-1)', + }, + { + ketFile: + 'KET/ket-cascade-single-reactions-3-1-2-1-1-2x2-with-pluses-row.ket', + rdfFileExpectedV2000: + 'RDF-V2000/ket-cascade-single-reactions-3-1-2-1-1-2x2-with-pluses-row-expected.rdf', + rdfFileExpectedV3000: + 'RDF-V3000/ket-cascade-single-reactions-3-1-2-1-1-2x2-with-pluses-row-expected.rdf', + testCaseDescription: + 'KET cascade single reaction (3-1-2-1-1-2x2-with-pluses-row)', + }, + { + ketFile: + 'KET/ket-cascade-single-reactions-3-1-2-1-1-2x2-with-pluses-bottom-top.ket', + rdfFileExpectedV2000: + 'RDF-V2000/ket-cascade-single-reactions-3-1-2-1-1-2x2-with-pluses-bottom-top-expected.rdf', + rdfFileExpectedV3000: + 'RDF-V3000/ket-cascade-single-reactions-3-1-2-1-1-2x2-with-pluses-bottom-top-expected.rdf', + testCaseDescription: + 'KET cascade single reaction (3-1-2-1-1-2x2-with-pluses-bottom-top)', + }, + ]; + + testCases23.forEach( + ({ + ketFile, + rdfFileExpectedV2000, + rdfFileExpectedV3000, + testCaseDescription, + }) => { + (['v2000', 'v3000'] as const).forEach((format) => { + test(`Verify that ${testCaseDescription} can be saved/loaded to/from ${format.toUpperCase()}`, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2237 + Description: ${testCaseDescription} can be saved to RDF ${format.toUpperCase()} format, then reloaded with correct structure. + We have a bug https://github.com/epam/Indigo/issues/2424 After fix we should update test files and snapshots. + */ + + const rdfFileExpected = + format === 'v2000' ? rdfFileExpectedV2000 : rdfFileExpectedV3000; + + await openFileAndAddToCanvasAsNewProject(ketFile, page); + await takeEditorScreenshot(page); + await verifyRdfFile( + page, + format, + rdfFileExpected, + `tests/test-data/${rdfFileExpected}`, + ); + await openFileAndAddToCanvasAsNewProject(rdfFileExpected, page); + await takeEditorScreenshot(page); + }); + }); + }, + ); + + ['RDF V2000', 'RDF V3000'].forEach((format) => { + test(`Canvas is empty, click on Save as..., verify that ${format} option is placed under SDF V2000, SDF V3000 in a File format dropdown`, async () => { + /** + * Test case: https://github.com/epam/Indigo/issues/2237 + * Description: Canvas is empty, click on Save as..., verify that ${format} option is placed under SDF V2000, SDF V3000 + * in a File format dropdown, empty canvas can't be saved to ${format}, error "Convert error! core: is not a base reaction" is displayed. + */ + await selectTopPanelButton(TopPanelButton.Save, page); + await clickOnFileFormatDropdown(page); + await page.getByTestId(`${format}-option`).click(); + await takeEditorScreenshot(page); + }); + }); + + const testCases24 = [ + { + rdfFileV2000: 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-1-1.rdf', + rdfFileV3000: 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1.rdf', + rdfFileExpectedV2000: + 'RDF-V2000/rdf-rxn-v2000-cascade-reaction-2-1-1-expected1.rdf', + rdfFileExpectedV3000: + 'RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1-expected1.rdf', + testCaseDescription: + 'Cascade reaction with elements saved to RDF V2000/V3000 after various operations of adding tail, deleted structures, copy/paste, undo/redo on the canvas', + }, + ]; + + testCases24.forEach( + ({ + rdfFileV2000, + rdfFileV3000, + rdfFileExpectedV2000, + rdfFileExpectedV3000, + testCaseDescription, + }) => { + (['v2000', 'v3000'] as const).forEach((format) => { + test(`Verify that ${testCaseDescription} can be saved/loaded to/from ${format.toUpperCase()}`, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2237 + Description: Loaded from RDF RXN file, added cascade reaction to Canvas, added other elements, + cascade reactions with elements saved to RDF formats with the correct positions. + */ + const rdfFile = format === 'v2000' ? rdfFileV2000 : rdfFileV3000; + const rdfFileExpected = + format === 'v2000' ? rdfFileExpectedV2000 : rdfFileExpectedV3000; + + await openFileAndAddToCanvas(rdfFile, page); + await clickOnCanvas(page, 500, 600); + await selectRing(RingButton.Benzene, page); + await clickOnCanvas(page, 200, 600); + await selectRectangleSelectionTool(page); + await addTail(page, 482, 464); + await takeEditorScreenshot(page); + await selectPartOfMolecules(page); + await selectEraseTool(page); + await takeEditorScreenshot(page); + await waitForRender(page, async () => { + await selectTopPanelButton(TopPanelButton.Undo, page); + }); + await takeEditorScreenshot(page); + await copyAndPaste(page); + await clickOnCanvas(page, 500, 200); + await takeEditorScreenshot(page); + await waitForRender(page, async () => { + await selectTopPanelButton(TopPanelButton.Undo, page); + }); + await verifyRdfFile( + page, + format, + rdfFileExpected, + `tests/test-data/${rdfFileExpected}`, + ); + await openFileAndAddToCanvasAsNewProject(rdfFileExpected, page); + await takeEditorScreenshot(page); + }); + }); + }, + ); + + const testCases25 = [ + { + ketFile: 'KET/ket-single-reaction-5x3-with-pluses.ket', + rdfFileExpectedV2000: + 'RDF-V2000/ket-single-reaction-5x3-with-pluses-expected.rdf', + rdfFileExpectedV3000: + 'RDF-V3000/ket-single-reaction-5x3-with-pluses-expected.rdf', + testCaseDescription: + 'KET single reaction with Multi-Tailed arrow and pluses near reactants and products (5:3)', + }, + { + ketFile: 'KET/ket-single-reactions-2-5x3-with-pluses-top-bottom.ket', + rdfFileExpectedV2000: + 'RDF-V2000/ket-single-reactions-2-5x3-with-pluses-top-bottom-expected.rdf', + rdfFileExpectedV3000: + 'RDF-V3000/ket-single-reactions-2-5x3-with-pluses-top-bottom-expected.rdf', + testCaseDescription: + 'KET two single reactions (one under another) with Multi-Tailed arrow and pluses near reactants and products (5:3)', + }, + { + ketFile: 'KET/ket-single-reactions-2-5x3-with-pluses-left-right.ket', + rdfFileExpectedV2000: + 'RDF-V2000/ket-single-reactions-2-5x3-with-pluses-left-right-expected.rdf', + rdfFileExpectedV3000: + 'RDF-V3000/ket-single-reactions-2-5x3-with-pluses-left-right-expected.rdf', + testCaseDescription: + 'KET two single reactions (two in a row) with Multi-Tailed arrow and pluses near reactants and products (5:3)', + }, + { + ketFile: 'KET/ket-cascade-reaction-tails-5-with-pluses.ket', + rdfFileExpectedV2000: + 'RDF-V2000/ket-cascade-reaction-tails-5-with-pluses-expected.rdf', + rdfFileExpectedV3000: + 'RDF-V3000/ket-cascade-reaction-tails-5-with-pluses-expected.rdf', + testCaseDescription: + 'KET cascade reaction (5 tails with pluses) with single/Multi-Tailed arrows and pluses near reactants and products', + }, + { + ketFile: + 'KET/ket-single-cascade-reactions-with-pluses-5x3-tails-5-top-bottom.ket', + rdfFileExpectedV2000: + 'RDF-V2000/ket-single-cascade-reactions-with-pluses-5x3-tails-5-top-bottom-expected.rdf', + rdfFileExpectedV3000: + 'RDF-V3000/ket-single-cascade-reactions-with-pluses-5x3-tails-5-top-bottom-expected.rdf', + testCaseDescription: + 'KET cascade and single reactions (one under another 5:3, 5 tails) with Multi-Tailed arrow and pluses near reactants and products', + }, + { + ketFile: + 'KET/ket-single-cascade-reactions-with-pluses-5x3-tails-5-row.ket', + rdfFileExpectedV2000: + 'RDF-V2000/ket-single-cascade-reactions-with-pluses-5x3-tails-5-row-expected.rdf', + rdfFileExpectedV3000: + 'RDF-V3000/ket-single-cascade-reactions-with-pluses-5x3-tails-5-row-expected.rdf', + testCaseDescription: + 'KET two cascade and single reactions (two in a row 5:3, 5 tails) with Multi-Tailed arrow and pluses near reactants and products', + }, + ]; + + testCases25.forEach( + ({ + ketFile, + rdfFileExpectedV2000, + rdfFileExpectedV3000, + testCaseDescription, + }) => { + (['v2000', 'v3000'] as const).forEach((format) => { + test(`Verify that ${testCaseDescription} can be saved/loaded to/from ${format.toUpperCase()}`, async () => { + /* + Test case: https://github.com/epam/Indigo/issues/2237 + Description: ${testCaseDescription} can be saved to RDF ${format.toUpperCase()} format, then reloaded with correct structure. + We have a bug https://github.com/epam/Indigo/issues/2424 After fix we should update test files and snapshots. + */ + + const rdfFileExpected = + format === 'v2000' ? rdfFileExpectedV2000 : rdfFileExpectedV3000; + + await openFileAndAddToCanvasAsNewProject(ketFile, page); + await takeEditorScreenshot(page); + await verifyRdfFile( + page, + format, + rdfFileExpected, + `tests/test-data/${rdfFileExpected}`, + ); + await openFileAndAddToCanvasAsNewProject(rdfFileExpected, page); + await takeEditorScreenshot(page); + }); + }); + }, + ); +}); diff --git a/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Canvas-is-empty-click-on-Sa-93404-DF-V2000-SDF-V3000-in-a-File-format-dropdown-1-chromium-linux.png b/ketcher-autotests/tests/Reactions/Cascade-Reactions/cascade-reactions.spec.ts-snapshots/Cascade-Reactions-Canvas-is-empty-click-on-Sa-93404-DF-V2000-SDF-V3000-in-a-File-format-dropdown-1-chromium-linux.png new file mode 100644 index 0000000000..81043683d7 Binary files /dev/null and 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a/ketcher-autotests/tests/test-data/RDF-V2000/ket-single-reaction-0x1-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V2000/ket-single-reaction-0x1-expected.rdf new file mode 100644 index 0000000000..d8ebe19244 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V2000/ket-single-reaction-0x1-expected.rdf @@ -0,0 +1,26 @@ +$RDFILE 1 +$DATM 11/07/24 11:10 +$RFMT +$RXN + + -INDIGO- 1107241110 + + 0 1 +$MOL + + -INDIGO-11072411102D + + 6 6 0 0 0 0 0 0 0 0999 V2000 + 14.8370 -7.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.5673 -7.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.7038 -6.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.5673 -8.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8370 -8.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.7060 -8.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V2000/ket-single-reaction-0x2-expected.rdf 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b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-2x1-expected.rdf new file mode 100644 index 0000000000..3533247c97 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-2x1-expected.rdf @@ -0,0 +1,122 @@ +$RDFILE 1 +$DATM 11/05/24 14:22 +$RFMT +$RXN + + -INDIGO- 1105241422 + + 2 1 +$MOL + + -INDIGO-11052414222D + + 6 5 0 0 0 0 0 0 0 0999 V2000 + 6.8688 -6.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0024 -6.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0016 -5.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1368 -6.6733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2704 -6.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4040 -5.6745 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 +$MOL + + -INDIGO-11052414222D + + 13 14 0 0 0 0 0 0 0 0999 V2000 + 2.2504 -9.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2504 -9.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7498 -8.2358 0.0000 C 0 0 0 0 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0000000000..1d71541811 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-2x1.rdf @@ -0,0 +1,120 @@ +$RDFILE +$RXN + + -INDIGO- 0911242005 + + 2 1 +$MOL + + -INDIGO-09112420052D + + 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 +$MOL + + -INDIGO-09112420052D + + 13 14 0 0 0 0 0 0 0 0999 V2000 + 16.8035 -19.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.8035 -19.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.3029 -18.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.3043 -20.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3046 -20.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8914 -19.4104 0.0000 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0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 12 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 14 1 0 0 0 0 +M STY 1 1 SUP +M SLB 1 1 1 +M SAL 1 8 1 2 3 4 5 6 7 8 +M SAL 1 8 9 10 11 12 13 14 15 16 +M SAL 1 1 17 +M SMT 1 TBDPS +M SDS EXP 1 1 +M SAP 1 1 1 0 1 +M SDI 1 4 0.0000 0.0000 0.0000 0.0000 +M SDI 1 4 0.0000 0.0000 0.0000 0.0000 +M END +$MOL + + -INDIGO-11052414222D + + 11 10 0 0 0 0 0 0 0 0999 V2000 + 19.1826 -7.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.6826 -8.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 19.1826 -9.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6826 -8.5386 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6826 -9.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6826 -7.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5486 -7.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8166 -7.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.6826 -8.5386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 22.1826 -7.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.1826 -9.4047 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 2 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 4 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-2x2.rdf b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-2x2.rdf new file mode 100644 index 0000000000..4e373111c8 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-2x2.rdf @@ -0,0 +1,144 @@ +$RDFILE 1 +$DATM 08/08/24 14:15 +$MFMT +$RXN + + -INDIGO- 0808241525 + + 2 2 +$MOL + + -INDIGO-08082415252D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 7.0764 -14.1182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1353 -15.2316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.4032 -16.2316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.4032 -15.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0612 -17.1713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4184 -16.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9121 -17.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5041 -17.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2361 -17.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3701 -15.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8701 -14.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8701 -14.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8701 -16.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8701 -16.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3701 -15.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.3701 -15.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.8701 -16.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.8701 -16.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.8701 -14.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.8701 -14.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3701 -15.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 1 6 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 2 0 0 0 0 + 6 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 8 1 0 0 0 0 + 1 12 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 2 0 0 0 0 + 12 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+$RFMT +$RXN + + -INDIGO- 1105241422 + + 3 1 +$MOL + + -INDIGO-11052414222D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 8.7727 -4.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6387 -4.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5047 -4.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3708 -4.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2368 -4.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 2 0 0 0 0 +M END +$MOL + + -INDIGO-11052414222D + + 5 5 0 0 0 0 0 0 0 0999 V2000 + 9.6952 -7.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0044 -8.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3144 -7.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0052 -8.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5048 -6.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 1 2 2 0 0 0 0 + 5 1 1 0 0 0 0 +M END +$MOL + + -INDIGO-11052414222D + + 6 6 0 0 0 0 0 0 0 0999 V2000 + 10.5085 -11.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6396 -11.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3700 -11.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5064 -9.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3700 -10.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6396 -10.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5 4 1 0 0 0 0 + 3 5 2 0 0 0 0 + 1 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 6 2 1 0 0 0 0 + 4 6 2 0 0 0 0 +M END +$MOL + + -INDIGO-11052414222D + + 3 3 0 0 0 0 0 0 0 0999 V2000 + 20.7098 -7.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.2103 -8.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.2091 -8.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-3x1.rdf b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-3x1.rdf new file mode 100644 index 0000000000..d00203dcaf --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-3x1.rdf @@ -0,0 +1,69 @@ +$RDFILE 1 +$DATM 10/08/24 16:11 +$RFMT +$RXN + + -INDIGO- 1008241610 + + 3 1 +$MOL + + -INDIGO-10082416102D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 8.3976 1.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2636 1.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1296 1.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9957 1.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8617 1.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 2 0 0 0 0 +M END +$MOL + + -INDIGO-10082416102D + + 5 5 0 0 0 0 0 0 0 0999 V2000 + 19.5802 2.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8895 1.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.1995 2.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.8903 1.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.3899 2.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 1 2 2 0 0 0 0 + 5 1 1 0 0 0 0 +M END +$MOL + + -INDIGO-10082416102D + + 6 6 0 0 0 0 0 0 0 0999 V2000 + 15.9533 0.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0844 1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8147 1.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9512 2.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8147 2.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0844 2.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5 4 1 0 0 0 0 + 3 5 2 0 0 0 0 + 1 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 6 2 1 0 0 0 0 + 4 6 2 0 0 0 0 +M END +$MOL + + -INDIGO-10082416102D + + 3 3 0 0 0 0 0 0 0 0999 V2000 + 25.4070 2.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9075 1.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.9063 1.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-3x3-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-3x3-expected.rdf new file mode 100644 index 0000000000..97c4a5488d --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-3x3-expected.rdf @@ -0,0 +1,240 @@ +$RDFILE 1 +$DATM 11/05/24 14:22 +$RFMT +$RXN + + -INDIGO- 1105241422 + + 5 1 +$MOL + + -INDIGO-11052414222D + + 13 14 0 0 0 0 0 0 0 0999 V2000 + 14.8385 -7.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.8385 -7.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3379 -6.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3393 -8.1974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 17.3395 -8.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9263 -7.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 18.8777 -7.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.7432 -7.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6096 -7.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6104 -8.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.7448 -9.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.8785 -8.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9275 -9.0054 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 +$MOL + + -INDIGO-11052414222D + + 28 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a/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-3x3.rdf b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-3x3.rdf new file mode 100644 index 0000000000..0c99d27320 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-3x3.rdf @@ -0,0 +1,238 @@ +$RDFILE +$RXN + + -INDIGO- 0911242022 + + 3 3 +$MOL + + -INDIGO-09112420222D + + 18 18 0 0 0 0 0 0 0 0999 V2000 + 9.2664 -39.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2664 -43.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1172 -40.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0583 -41.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7011 -43.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5520 -39.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9092 -40.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9092 -42.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5520 -43.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7600 -42.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7600 -41.3956 0.0000 C 0 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.5785 -41.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.5777 -40.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.7128 -42.1612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 18.8464 -41.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9801 -41.1624 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 +$MOL + + -INDIGO-09112420222D + + 13 14 0 0 0 0 0 0 0 0999 V2000 + 25.2108 -41.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.2108 -41.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7102 -40.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7116 -42.0213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 27.7118 -42.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.2986 -41.2109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2500 -41.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1156 -41.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9820 -41.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9828 -42.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1172 -43.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2508 -42.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.2998 -42.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 4 0 0 0 0 + 6 7 4 0 0 0 0 + 7 8 4 0 0 0 0 + 8 9 4 0 0 0 0 + 9 10 4 0 0 0 0 + 10 11 4 0 0 0 0 + 11 12 4 0 0 0 0 + 12 13 4 0 0 0 0 + 13 5 4 0 0 0 0 + 12 7 4 0 0 0 0 +M END +$MOL + + -INDIGO-09112420222D + + 28 30 0 0 0 0 0 0 0 0999 V2000 + 39.7481 -43.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 40.6155 -43.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 41.4800 -43.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 40.6183 -42.3673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 39.7537 -41.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.8863 -42.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.8835 -43.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0216 -41.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1540 -42.3577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2896 -41.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2922 -40.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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0 0 0 + -12.6411 39.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.3140 38.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.8705 40.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.5736 39.6670 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 +$MOL + + -INDIGO-09232418302D + + 5 5 0 0 0 0 0 0 0 0999 V2000 + -8.3314 40.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8310 38.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5217 39.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.8317 38.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -9.1411 39.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 5 4 2 0 0 0 0 + 4 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 1 1 0 0 0 0 +M END +$MOL + + -INDIGO-09232418302D + + 1 0 0 0 0 0 0 0 0 0999 V2000 + -10.9762 40.1982 0.0000 H 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-reagents-2x2x2.rdf b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-reagents-2x2x2.rdf new file mode 100644 index 0000000000..9d7cca6de5 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V2000/rdf-rxn-v2000-single-reaction-reagents-2x2x2.rdf @@ -0,0 +1,84 @@ +$RDFILE +$RXN + + -INDIGO- 0923241835 + + 2 2 2 +$MOL + + -INDIGO-09232418352D + + 6 6 0 0 0 0 0 0 0 0999 V2000 + 9.1348 -8.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8652 -8.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0016 -7.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8652 -9.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1348 -9.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0038 -9.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M END +$MOL + + -INDIGO-09232418352D + + 3 3 0 0 0 0 0 0 0 0999 V2000 + 5.5994 -9.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6006 -9.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1000 -8.4425 0.0000 C 0 0 0 0 0 0 0 0 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a/ketcher-autotests/tests/test-data/RDF-V3000/ket-cascade-reaction-3-1-2-1-1-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/ket-cascade-reaction-3-1-2-1-1-expected.rdf new file mode 100644 index 0000000000..ab3536f216 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/ket-cascade-reaction-3-1-2-1-1-expected.rdf @@ -0,0 +1,196 @@ +$RDFILE 1 +$DATM 11/07/24 11:10 +$RFMT +$RXN V3000 + + -INDIGO- 1107241110 + +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 15.6375 -8.77416 0.0 0 +M V30 2 C 16.4214 -8.15659 0.0 0 +M V30 3 C 17.3944 -8.37914 0.0 0 +M V30 4 C 17.8285 -9.27495 0.0 0 +M V30 5 C 15.643 -9.78134 0.0 0 +M V30 6 C 17.3951 -10.182 0.0 0 +M V30 7 C 16.4214 -10.4045 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 22.018 -9.63922 0.0 0 +M V30 2 C 22.0143 -8.64412 0.0 0 +M V30 3 C 21.0061 -9.6263 0.0 0 +M V30 4 C 21.0036 -8.64412 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- 1107241110 + +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 C 8.19102 -4.68749 0.0 0 +M V30 2 C 9.0 -5.27529 0.0 0 +M V30 3 C 8.69101 -6.22638 0.0 0 +M V30 4 C 7.69102 -6.22638 0.0 0 +M V30 5 C 7.38203 -5.27529 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 8.30218 -6.96467 0.0 0 +M V30 2 C 8.80257 -8.50476 0.0 0 +M V30 3 C 9.11181 -7.55853 0.0 0 +M V30 4 C 7.80179 -8.50476 0.0 0 +M V30 5 C 7.49245 -7.55853 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 7.43612 -9.76248 0.0 0 +M V30 2 C 7.43612 -10.7625 0.0 0 +M V30 3 C 8.30213 -11.2625 0.0 0 +M V30 4 C 9.16814 -10.7625 0.0 0 +M V30 5 C 9.16814 -9.76248 0.0 0 +M V30 6 C 8.30213 -9.26248 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 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 11.5203 -7.29034 0.0 0 +M V30 2 C 13.2506 -7.28986 0.0 0 +M V30 3 C 12.3871 -6.79024 0.0 0 +M V30 4 C 13.2506 -8.2908 0.0 0 +M V30 5 C 11.5203 -8.29529 0.0 0 +M V30 6 C 12.3893 -8.7903 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- 1107241110 + +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 11.5203 -7.29034 0.0 0 +M V30 2 C 13.2506 -7.28986 0.0 0 +M V30 3 C 12.3871 -6.79024 0.0 0 +M V30 4 C 13.2506 -8.2908 0.0 0 +M V30 5 C 11.5203 -8.29529 0.0 0 +M V30 6 C 12.3893 -8.7903 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 11.9268 -11.0741 0.0 0 +M V30 2 C 12.9281 -11.0741 0.0 0 +M V30 3 C 12.4275 -10.2092 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 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 15.6375 -8.77416 0.0 0 +M V30 2 C 16.4214 -8.15659 0.0 0 +M V30 3 C 17.3944 -8.37914 0.0 0 +M V30 4 C 17.8285 -9.27495 0.0 0 +M V30 5 C 15.643 -9.78134 0.0 0 +M V30 6 C 17.3951 -10.182 0.0 0 +M V30 7 C 16.4214 -10.4045 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/ket-cascade-reaction-tails-5-with-pluses-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/ket-cascade-reaction-tails-5-with-pluses-expected.rdf new file mode 100644 index 0000000000..410c7741f5 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/ket-cascade-reaction-tails-5-with-pluses-expected.rdf @@ -0,0 +1,379 @@ +$RDFILE 1 +$DATM 11/08/24 13:07 +$RFMT +$RXN V3000 + + -INDIGO- 1108241307 + +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 C 15.7448 -5.79732 0.0 0 +M V30 2 C 16.5288 -5.17975 0.0 0 +M V30 3 C 17.5018 -5.4023 0.0 0 +M V30 4 C 17.9359 -6.29811 0.0 0 +M V30 5 C 15.7503 -6.80451 0.0 0 +M V30 6 C 17.5025 -7.20514 0.0 0 +M V30 7 C 16.5288 -7.42769 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 21.0025 -6.76398 0.0 0 +M V30 2 C 21.0027 -5.76149 0.0 0 +M V30 3 C 21.7079 -5.05622 0.0 0 +M V30 4 C 21.7081 -7.46935 0.0 0 +M V30 5 C 22.7105 -7.46935 0.0 0 +M V30 6 C 23.4159 -6.76398 0.0 0 +M V30 7 C 23.4158 -5.76149 0.0 0 +M V30 8 C 22.7105 -5.05612 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 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 24.814 -6.68201 0.0 0 +M V30 2 H 24.8142 -5.67952 0.0 0 +M V30 3 H 25.5194 -4.97425 0.0 0 +M V30 4 H 25.5196 -7.38738 0.0 0 +M V30 5 H 26.522 -7.38738 0.0 0 +M V30 6 H 27.2273 -6.68201 0.0 0 +M V30 7 H 27.2272 -5.67952 0.0 0 +M V30 8 H 26.522 -4.97415 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- 1108241307 + +M V30 COUNTS 3 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 4.33586 -2.64806 0.0 0 +M V30 2 C 6.06616 -2.64757 0.0 0 +M V30 3 C 5.20265 -2.14795 0.0 0 +M V30 4 C 6.06616 -3.64851 0.0 0 +M V30 5 C 4.33586 -3.653 0.0 0 +M V30 6 C 5.20483 -4.14801 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 2.865 -4.87793 0.0 0 +M V30 2 C 3.36538 -6.41803 0.0 0 +M V30 3 C 3.67462 -5.47179 0.0 0 +M V30 4 C 2.36461 -6.41803 0.0 0 +M V30 5 C 2.05527 -5.47179 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 4.45795 -5.22994 0.0 0 +M V30 2 C 4.45795 -6.22996 0.0 0 +M V30 3 C 5.32396 -6.72996 0.0 0 +M V30 4 C 6.18997 -6.22996 0.0 0 +M V30 5 C 6.18997 -5.22994 0.0 0 +M V30 6 C 5.32396 -4.72993 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 10.0371 -4.01788 0.0 0 +M V30 2 C 10.8461 -4.60568 0.0 0 +M V30 3 C 10.5371 -5.55677 0.0 0 +M V30 4 C 9.53708 -5.55677 0.0 0 +M V30 5 C 9.22809 -4.60568 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 12.2824 -5.26078 0.0 0 +M V30 2 C 13.2836 -5.26078 0.0 0 +M V30 3 C 12.783 -4.39584 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- 1108241307 + +M V30 COUNTS 6 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 10.0371 -4.01788 0.0 0 +M V30 2 C 10.8461 -4.60568 0.0 0 +M V30 3 C 10.5371 -5.55677 0.0 0 +M V30 4 C 9.53708 -5.55677 0.0 0 +M V30 5 C 9.22809 -4.60568 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 12.2824 -5.26078 0.0 0 +M V30 2 C 13.2836 -5.26078 0.0 0 +M V30 3 C 12.783 -4.39584 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 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 9.25389 -6.95133 0.0 0 +M V30 2 H 10.9842 -6.95085 0.0 0 +M V30 3 H 10.1207 -6.45123 0.0 0 +M V30 4 H 10.9842 -7.95179 0.0 0 +M V30 5 H 9.25389 -7.95628 0.0 0 +M V30 6 H 10.1229 -8.45129 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 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 13.2492 -7.86684 0.0 0 +M V30 2 C 13.2455 -6.87174 0.0 0 +M V30 3 C 12.2373 -7.85393 0.0 0 +M V30 4 C 12.2348 -6.87174 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 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 9.08563 -11.9001 0.0 0 +M V30 2 H 10.0869 -11.9001 0.0 0 +M V30 3 H 9.58631 -11.0352 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 12.4142 -10.6156 0.0 0 +M V30 2 H 12.9146 -12.1557 0.0 0 +M V30 3 C 13.2238 -11.2095 0.0 0 +M V30 4 H 11.9138 -12.1557 0.0 0 +M V30 5 H 11.6044 -11.2095 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 C 15.7448 -5.79732 0.0 0 +M V30 2 C 16.5288 -5.17975 0.0 0 +M V30 3 C 17.5018 -5.4023 0.0 0 +M V30 4 C 17.9359 -6.29811 0.0 0 +M V30 5 C 15.7503 -6.80451 0.0 0 +M V30 6 C 17.5025 -7.20514 0.0 0 +M V30 7 C 16.5288 -7.42769 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- 1108241307 + +M V30 COUNTS 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 H 4.37598 -9.61519 0.0 0 +M V30 2 H 4.37598 -10.6152 0.0 0 +M V30 3 H 5.24199 -11.1152 0.0 0 +M V30 4 H 6.10801 -10.6152 0.0 0 +M V30 5 H 6.10801 -9.61519 0.0 0 +M V30 6 H 5.24199 -9.11518 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 H 4.79117 -12.0507 0.0 0 +M V30 2 H 5.60016 -12.6385 0.0 0 +M V30 3 H 5.29117 -13.5896 0.0 0 +M V30 4 H 4.29118 -13.5896 0.0 0 +M V30 5 H 3.98218 -12.6385 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 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 9.08563 -11.9001 0.0 0 +M V30 2 H 10.0869 -11.9001 0.0 0 +M V30 3 H 9.58631 -11.0352 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 12.4142 -10.6156 0.0 0 +M V30 2 H 12.9146 -12.1557 0.0 0 +M V30 3 C 13.2238 -11.2095 0.0 0 +M V30 4 H 11.9138 -12.1557 0.0 0 +M V30 5 H 11.6044 -11.2095 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 diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/ket-cascade-reaction-with-reagents-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/ket-cascade-reaction-with-reagents-expected.rdf new file mode 100644 index 0000000000..5ccf570fa6 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/ket-cascade-reaction-with-reagents-expected.rdf @@ -0,0 +1,231 @@ +$RDFILE 1 +$DATM 11/07/24 09:49 +$RFMT +$RXN V3000 + + -INDIGO- 1107240949 + +M V30 COUNTS 11 5 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 7.32484 -9.54097 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 7.29706 -10.541 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 20.6859 -8.15208 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 N 21.6859 -8.15208 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 21.0193 -9.56875 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 O 21.7971 -9.62431 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 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 9.34667 -4.9893 0.0 0 +M V30 2 C 11.077 -4.98881 0.0 0 +M V30 3 C 10.2135 -4.48919 0.0 0 +M V30 4 C 11.077 -5.98976 0.0 0 +M V30 5 C 9.34667 -5.99424 0.0 0 +M V30 6 C 10.2156 -6.48926 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 10.121 -7.24191 0.0 0 +M V30 2 C 10.6213 -8.782 0.0 0 +M V30 3 C 10.9306 -7.83577 0.0 0 +M V30 4 C 9.62057 -8.782 0.0 0 +M V30 5 C 9.31123 -7.83577 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 2 1 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 4.54179 -10.1857 0.0 0 +M V30 2 C 5.40782 -9.68565 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 BEGIN CTAB +M V30 COUNTS 5 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 9.87397 -3.21974 0.0 0 +M V30 2 C 9.00795 -3.71974 0.0 0 +M V30 3 C 8.14192 -3.21974 0.0 0 +M V30 4 C 7.2759 -3.71974 0.0 0 +M V30 5 C 6.40987 -3.21974 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 10.1664 -11.3789 0.0 0 +M V30 2 C 10.9754 -11.9667 0.0 0 +M V30 3 C 10.6664 -12.9178 0.0 0 +M V30 4 C 9.66637 -12.9178 0.0 0 +M V30 5 C 9.35738 -11.9667 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 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 23.0279 -9.44501 0.0 0 +M V30 2 C 23.0281 -8.44252 0.0 0 +M V30 3 C 23.7333 -7.73725 0.0 0 +M V30 4 C 23.7335 -10.1504 0.0 0 +M V30 5 C 24.7358 -10.1504 0.0 0 +M V30 6 C 25.4412 -9.44501 0.0 0 +M V30 7 C 25.4411 -8.44252 0.0 0 +M V30 8 C 24.7358 -7.73715 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 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 18.0936 -8.43737 0.0 0 +M V30 2 C 18.8775 -7.8198 0.0 0 +M V30 3 C 19.8505 -8.04235 0.0 0 +M V30 4 C 20.2846 -8.93816 0.0 0 +M V30 5 C 18.0991 -9.44456 0.0 0 +M V30 6 C 19.8512 -9.84519 0.0 0 +M V30 7 C 18.8775 -10.0677 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 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 14.5748 -8.10351 0.0 0 +M V30 2 C 15.5761 -8.10351 0.0 0 +M V30 3 C 15.0755 -7.23857 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 15.5827 -10.6913 0.0 0 +M V30 2 C 15.579 -9.69622 0.0 0 +M V30 3 C 14.5708 -10.6784 0.0 0 +M V30 4 C 14.5682 -9.69622 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 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 9.30035 -9.53467 0.0 0 +M V30 2 C 9.30035 -10.5347 0.0 0 +M V30 3 C 10.1664 -11.0347 0.0 0 +M V30 4 C 11.0324 -10.5347 0.0 0 +M V30 5 C 11.0324 -9.53467 0.0 0 +M V30 6 C 10.1664 -9.03466 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/ket-cascade-single-reactions-3-1-2-1-1-2x2-with-pluses-bottom-top-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/ket-cascade-single-reactions-3-1-2-1-1-2x2-with-pluses-bottom-top-expected.rdf new file mode 100644 index 0000000000..962b5c8f30 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/ket-cascade-single-reactions-3-1-2-1-1-2x2-with-pluses-bottom-top-expected.rdf @@ -0,0 +1,275 @@ +$RDFILE 1 +$DATM 11/07/24 11:10 +$RFMT +$RXN V3000 + + -INDIGO- 1107241110 + +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 13.4835 -3.94914 0.0 0 +M V30 2 C 14.2675 -3.33157 0.0 0 +M V30 3 C 15.2405 -3.55412 0.0 0 +M V30 4 C 15.6746 -4.44993 0.0 0 +M V30 5 C 13.489 -4.95633 0.0 0 +M V30 6 C 15.2412 -5.35696 0.0 0 +M V30 7 C 14.2675 -5.57951 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 19.864 -4.8142 0.0 0 +M V30 2 C 19.8603 -3.8191 0.0 0 +M V30 3 C 18.8521 -4.80129 0.0 0 +M V30 4 C 18.8496 -3.8191 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- 1107241110 + +M V30 COUNTS 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 N 5.54739 -14.4001 0.0 0 +M V30 2 N 7.2777 -14.3996 0.0 0 +M V30 3 N 6.41418 -13.9 0.0 0 +M V30 4 N 7.2777 -15.4005 0.0 0 +M V30 5 N 5.54739 -15.405 0.0 0 +M V30 6 N 6.41637 -15.9 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 11.9751 -14.1299 0.0 0 +M V30 2 N 12.4755 -15.67 0.0 0 +M V30 3 N 12.7847 -14.7238 0.0 0 +M V30 4 N 11.4747 -15.67 0.0 0 +M V30 5 N 11.1654 -14.7238 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 17.85 -14.2555 0.0 0 +M V30 2 N 18.659 -14.8433 0.0 0 +M V30 3 N 18.35 -15.7944 0.0 0 +M V30 4 N 17.35 -15.7944 0.0 0 +M V30 5 N 17.0411 -14.8433 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 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 23.7948 -15.46 0.0 0 +M V30 2 N 23.791 -14.4649 0.0 0 +M V30 3 N 22.7828 -15.4471 0.0 0 +M V30 4 N 22.7803 -14.4649 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- 1107241110 + +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 C 6.03709 0.137519 0.0 0 +M V30 2 C 6.84608 -0.450273 0.0 0 +M V30 3 C 6.53708 -1.40136 0.0 0 +M V30 4 C 5.5371 -1.40136 0.0 0 +M V30 5 C 5.2281 -0.450273 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 6.14825 -2.13965 0.0 0 +M V30 2 C 6.64864 -3.67974 0.0 0 +M V30 3 C 6.95788 -2.73351 0.0 0 +M V30 4 C 5.64786 -3.67974 0.0 0 +M V30 5 C 5.33852 -2.73351 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 5.28219 -4.93747 0.0 0 +M V30 2 C 5.28219 -5.93748 0.0 0 +M V30 3 C 6.1482 -6.43749 0.0 0 +M V30 4 C 7.01421 -5.93748 0.0 0 +M V30 5 C 7.01421 -4.93747 0.0 0 +M V30 6 C 6.1482 -4.43746 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 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 9.36638 -2.46533 0.0 0 +M V30 2 C 11.0967 -2.46484 0.0 0 +M V30 3 C 10.2332 -1.96522 0.0 0 +M V30 4 C 11.0967 -3.46579 0.0 0 +M V30 5 C 9.36638 -3.47027 0.0 0 +M V30 6 C 10.2354 -3.96529 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- 1107241110 + +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 9.36638 -2.46533 0.0 0 +M V30 2 C 11.0967 -2.46484 0.0 0 +M V30 3 C 10.2332 -1.96522 0.0 0 +M V30 4 C 11.0967 -3.46579 0.0 0 +M V30 5 C 9.36638 -3.47027 0.0 0 +M V30 6 C 10.2354 -3.96529 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 9.77288 -6.24912 0.0 0 +M V30 2 C 10.7741 -6.24912 0.0 0 +M V30 3 C 10.2736 -5.38418 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 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 13.4835 -3.94914 0.0 0 +M V30 2 C 14.2675 -3.33157 0.0 0 +M V30 3 C 15.2405 -3.55412 0.0 0 +M V30 4 C 15.6746 -4.44993 0.0 0 +M V30 5 C 13.489 -4.95633 0.0 0 +M V30 6 C 15.2412 -5.35696 0.0 0 +M V30 7 C 14.2675 -5.57951 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/ket-cascade-single-reactions-3-1-2-1-1-2x2-with-pluses-row-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/ket-cascade-single-reactions-3-1-2-1-1-2x2-with-pluses-row-expected.rdf new file mode 100644 index 0000000000..cdd33faa7f --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/ket-cascade-single-reactions-3-1-2-1-1-2x2-with-pluses-row-expected.rdf @@ -0,0 +1,275 @@ +$RDFILE 1 +$DATM 11/07/24 11:10 +$RFMT +$RXN V3000 + + -INDIGO- 1107241110 + +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 3.20229 -8.77416 0.0 0 +M V30 2 C 3.98622 -8.15659 0.0 0 +M V30 3 C 4.95925 -8.37914 0.0 0 +M V30 4 C 5.39333 -9.27495 0.0 0 +M V30 5 C 3.20779 -9.78134 0.0 0 +M V30 6 C 4.95995 -10.182 0.0 0 +M V30 7 C 3.98622 -10.4045 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 9.5828 -9.63922 0.0 0 +M V30 2 C 9.57909 -8.64412 0.0 0 +M V30 3 C 8.57088 -9.6263 0.0 0 +M V30 4 C 8.56838 -8.64412 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- 1107241110 + +M V30 COUNTS 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 N 15.8286 -7.28757 0.0 0 +M V30 2 N 17.5589 -7.28709 0.0 0 +M V30 3 N 16.6954 -6.78747 0.0 0 +M V30 4 N 17.5589 -8.28803 0.0 0 +M V30 5 N 15.8286 -8.29252 0.0 0 +M V30 6 N 16.6976 -8.78753 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 22.2563 -7.01745 0.0 0 +M V30 2 N 22.7567 -8.55755 0.0 0 +M V30 3 N 23.066 -7.61131 0.0 0 +M V30 4 N 21.756 -8.55755 0.0 0 +M V30 5 N 21.4466 -7.61131 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 28.1313 -7.14306 0.0 0 +M V30 2 N 28.9403 -7.73085 0.0 0 +M V30 3 N 28.6313 -8.68194 0.0 0 +M V30 4 N 27.6313 -8.68194 0.0 0 +M V30 5 N 27.3223 -7.73085 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 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 34.076 -8.34755 0.0 0 +M V30 2 N 34.0723 -7.35245 0.0 0 +M V30 3 N 33.0641 -8.33464 0.0 0 +M V30 4 N 33.0616 -7.35245 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- 1107241110 + +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 C -4.24416 -4.68749 0.0 0 +M V30 2 C -3.43517 -5.27529 0.0 0 +M V30 3 C -3.74417 -6.22638 0.0 0 +M V30 4 C -4.74415 -6.22638 0.0 0 +M V30 5 C -5.05315 -5.27529 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -4.133 -6.96467 0.0 0 +M V30 2 C -3.63261 -8.50476 0.0 0 +M V30 3 C -3.32337 -7.55853 0.0 0 +M V30 4 C -4.63339 -8.50476 0.0 0 +M V30 5 C -4.94273 -7.55853 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 -4.99906 -9.76248 0.0 0 +M V30 2 C -4.99906 -10.7625 0.0 0 +M V30 3 C -4.13305 -11.2625 0.0 0 +M V30 4 C -3.26704 -10.7625 0.0 0 +M V30 5 C -3.26704 -9.76248 0.0 0 +M V30 6 C -4.13305 -9.26248 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 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -0.914866 -7.29034 0.0 0 +M V30 2 C 0.815435 -7.28986 0.0 0 +M V30 3 C -0.0480779 -6.79024 0.0 0 +M V30 4 C 0.815435 -8.2908 0.0 0 +M V30 5 C -0.914866 -8.29529 0.0 0 +M V30 6 C -0.0458946 -8.7903 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- 1107241110 + +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 -0.914866 -7.29034 0.0 0 +M V30 2 C 0.815435 -7.28986 0.0 0 +M V30 3 C -0.0480779 -6.79024 0.0 0 +M V30 4 C 0.815435 -8.2908 0.0 0 +M V30 5 C -0.914866 -8.29529 0.0 0 +M V30 6 C -0.0458946 -8.7903 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 -0.508372 -11.0741 0.0 0 +M V30 2 C 0.49288 -11.0741 0.0 0 +M V30 3 C -0.00769589 -10.2092 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 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 3.20229 -8.77416 0.0 0 +M V30 2 C 3.98622 -8.15659 0.0 0 +M V30 3 C 4.95925 -8.37914 0.0 0 +M V30 4 C 5.39333 -9.27495 0.0 0 +M V30 5 C 3.20779 -9.78134 0.0 0 +M V30 6 C 4.95995 -10.182 0.0 0 +M V30 7 C 3.98622 -10.4045 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/ket-cascade-single-reactions-with-matching-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/ket-cascade-single-reactions-with-matching-expected.rdf new file mode 100644 index 0000000000..4d4218d737 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/ket-cascade-single-reactions-with-matching-expected.rdf @@ -0,0 +1,572 @@ +$RDFILE 1 +$DATM 11/07/24 10:21 +$RFMT +$RXN V3000 + + -INDIGO- 1107241021 + +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 14.5608 -15.3861 0.0 0 +M V30 2 C 15.3447 -14.7685 0.0 0 +M V30 3 C 16.3178 -14.9911 0.0 0 +M V30 4 C 16.7519 -15.8869 0.0 0 +M V30 5 C 14.5663 -16.3933 0.0 0 +M V30 6 C 16.3185 -16.7939 0.0 0 +M V30 7 C 15.3447 -17.0165 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 20.9413 -16.2511 0.0 0 +M V30 2 C 20.9376 -15.256 0.0 0 +M V30 3 C 19.9294 -16.2382 0.0 0 +M V30 4 C 19.9269 -15.256 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- 1107241021 + +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 C 7.11437 -11.2994 0.0 0 +M V30 2 C 7.92336 -11.8872 0.0 0 +M V30 3 C 7.61436 -12.8383 0.0 0 +M V30 4 C 6.61437 -12.8383 0.0 0 +M V30 5 C 6.30538 -11.8872 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 7.22553 -13.5766 0.0 0 +M V30 2 C 7.72592 -15.1167 0.0 0 +M V30 3 C 8.03516 -14.1705 0.0 0 +M V30 4 C 6.72514 -15.1167 0.0 0 +M V30 5 C 6.4158 -14.1705 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 6.35947 -16.3744 0.0 0 +M V30 2 C 6.35947 -17.3744 0.0 0 +M V30 3 C 7.22548 -17.8744 0.0 0 +M V30 4 C 8.09149 -17.3744 0.0 0 +M V30 5 C 8.09149 -16.3744 0.0 0 +M V30 6 C 7.22548 -15.8744 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 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 10.4437 -13.9023 0.0 0 +M V30 2 C 12.174 -13.9018 0.0 0 +M V30 3 C 11.3104 -13.4022 0.0 0 +M V30 4 C 12.174 -14.9027 0.0 0 +M V30 5 C 10.4437 -14.9072 0.0 0 +M V30 6 C 11.3126 -15.4022 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- 1107241021 + +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 10.4437 -13.9023 0.0 0 +M V30 2 C 12.174 -13.9018 0.0 0 +M V30 3 C 11.3104 -13.4022 0.0 0 +M V30 4 C 12.174 -14.9027 0.0 0 +M V30 5 C 10.4437 -14.9072 0.0 0 +M V30 6 C 11.3126 -15.4022 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 10.8502 -17.6861 0.0 0 +M V30 2 C 11.8514 -17.6861 0.0 0 +M V30 3 C 11.3508 -16.8211 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 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 14.5608 -15.3861 0.0 0 +M V30 2 C 15.3447 -14.7685 0.0 0 +M V30 3 C 16.3178 -14.9911 0.0 0 +M V30 4 C 16.7519 -15.8869 0.0 0 +M V30 5 C 14.5663 -16.3933 0.0 0 +M V30 6 C 16.3185 -16.7939 0.0 0 +M V30 7 C 15.3447 -17.0165 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- 1107241021 + +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 13.8045 -4.36575 0.0 0 +M V30 2 C 13.3039 -3.50081 0.0 0 +M V30 3 C 12.8032 -4.36575 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 H 16.1965 -4.61573 0.0 0 +M V30 2 H 16.1928 -3.62063 0.0 0 +M V30 3 H 15.1846 -4.60282 0.0 0 +M V30 4 H 15.182 -3.62063 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 C 20.4558 -3.37654 0.0 0 +M V30 2 C 22.1861 -3.37605 0.0 0 +M V30 3 C 21.3226 -2.87643 0.0 0 +M V30 4 C 22.1861 -4.37699 0.0 0 +M V30 5 C 20.4558 -4.38148 0.0 0 +M V30 6 C 21.3248 -4.87649 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- 1107241021 + +M V30 COUNTS 1 2 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 12.5223 0.604225 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +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 16.0827 -0.146036 0.0 0 +M V30 2 C 16.0829 0.856454 0.0 0 +M V30 3 C 16.7881 1.56172 0.0 0 +M V30 4 C 16.7883 -0.851407 0.0 0 +M V30 5 C 17.7907 -0.851407 0.0 0 +M V30 6 C 18.496 -0.146036 0.0 0 +M V30 7 C 18.4959 0.856454 0.0 0 +M V30 8 C 17.7907 1.56183 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 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 20.3134 0.0290732 0.0 0 +M V30 2 H 20.3136 1.03156 0.0 0 +M V30 3 H 21.0188 1.73683 0.0 0 +M V30 4 H 21.019 -0.676298 0.0 0 +M V30 5 H 22.0214 -0.676298 0.0 0 +M V30 6 H 22.7268 0.0290732 0.0 0 +M V30 7 H 22.7267 1.03156 0.0 0 +M V30 8 H 22.0214 1.73693 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- 1107241021 + +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 H -4.55847 -2.45385 0.0 0 +M V30 2 H -3.74948 -3.04165 0.0 0 +M V30 3 H -4.05847 -3.99273 0.0 0 +M V30 4 H -5.05846 -3.99273 0.0 0 +M V30 5 H -5.36746 -3.04165 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -4.53006 -4.89703 0.0 0 +M V30 2 N -3.72107 -5.48483 0.0 0 +M V30 3 N -4.03007 -6.43591 0.0 0 +M V30 4 N -5.03005 -6.43591 0.0 0 +M V30 5 N -5.33905 -5.48483 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 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -1.65 -4.9869 0.0 0 +M V30 2 C -0.648752 -4.9869 0.0 0 +M V30 3 C -1.14933 -4.12196 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- 1107241021 + +M V30 COUNTS 2 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 -5.31534 -10.3085 0.0 0 +M V30 2 C -4.44932 -9.80852 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +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 -4.53006 -12.5983 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +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 -1.64582 -11.8495 0.0 0 +M V30 2 C -1.64562 -10.847 0.0 0 +M V30 3 C -0.940446 -10.1418 0.0 0 +M V30 4 C -0.940245 -12.5549 0.0 0 +M V30 5 C 0.0621453 -12.5549 0.0 0 +M V30 6 C 0.767516 -11.8495 0.0 0 +M V30 7 C 0.767416 -10.847 0.0 0 +M V30 8 C 0.0621453 -10.1417 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- 1107241021 + +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 11.7545 -8.30366 0.0 0 +M V30 2 C 12.5385 -7.68609 0.0 0 +M V30 3 C 13.5115 -7.90864 0.0 0 +M V30 4 C 13.9456 -8.80445 0.0 0 +M V30 5 C 11.76 -9.31084 0.0 0 +M V30 6 C 13.5122 -9.71147 0.0 0 +M V30 7 C 12.5385 -9.93402 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 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 17.0958 -9.45992 0.0 0 +M V30 2 O 18.0971 -9.45992 0.0 0 +M V30 3 O 17.5965 -8.59498 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- 1107241021 + +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 O 23.894 -12.4581 0.0 0 +M V30 2 O 24.8952 -12.4581 0.0 0 +M V30 3 O 24.3946 -11.5932 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 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 27.8843 -11.4451 0.0 0 +M V30 2 C 29.6146 -11.4446 0.0 0 +M V30 3 C 28.7511 -10.945 0.0 0 +M V30 4 C 29.6146 -12.4455 0.0 0 +M V30 5 C 27.8843 -12.45 0.0 0 +M V30 6 C 28.7532 -12.945 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 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 32.9833 -12.8724 0.0 0 +M V30 2 C 33.8493 -12.3724 0.0 0 +M V30 3 C 33.8493 -11.3724 0.0 0 +M V30 4 C 34.7153 -10.8724 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 4 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1107241021 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 23.8319 -8.33568 0.0 0 +M V30 2 C 23.8282 -7.34059 0.0 0 +M V30 3 C 22.82 -8.32277 0.0 0 +M V30 4 C 22.8175 -7.34059 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 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 27.8319 -8.33568 0.0 0 +M V30 2 O 27.8282 -7.34059 0.0 0 +M V30 3 O 26.82 -8.32277 0.0 0 +M V30 4 O 26.8175 -7.34059 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 diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/ket-cascade-single-reactions-without-matching-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/ket-cascade-single-reactions-without-matching-expected.rdf new file mode 100644 index 0000000000..98a2e55b37 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/ket-cascade-single-reactions-without-matching-expected.rdf @@ -0,0 +1,347 @@ +$RDFILE 1 +$DATM 11/07/24 10:21 +$RFMT +$RXN V3000 + + -INDIGO- 1107241021 + +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 16.019 -12.9857 0.0 0 +M V30 2 C 16.803 -12.3681 0.0 0 +M V30 3 C 17.776 -12.5906 0.0 0 +M V30 4 C 18.2101 -13.4864 0.0 0 +M V30 5 C 16.0245 -13.9928 0.0 0 +M V30 6 C 17.7767 -14.3935 0.0 0 +M V30 7 C 16.803 -14.616 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 22.3995 -13.8507 0.0 0 +M V30 2 C 22.3958 -12.8556 0.0 0 +M V30 3 C 21.3876 -13.8378 0.0 0 +M V30 4 C 21.3851 -12.8556 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- 1107241021 + +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 C 8.57259 -8.89899 0.0 0 +M V30 2 C 9.38158 -9.48678 0.0 0 +M V30 3 C 9.07259 -10.4379 0.0 0 +M V30 4 C 8.0726 -10.4379 0.0 0 +M V30 5 C 7.7636 -9.48678 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 8.68375 -11.1762 0.0 0 +M V30 2 C 9.18414 -12.7163 0.0 0 +M V30 3 C 9.49338 -11.77 0.0 0 +M V30 4 C 8.18337 -12.7163 0.0 0 +M V30 5 C 7.87403 -11.77 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 7.81769 -13.974 0.0 0 +M V30 2 C 7.81769 -14.974 0.0 0 +M V30 3 C 8.6837 -15.474 0.0 0 +M V30 4 C 9.54972 -14.974 0.0 0 +M V30 5 C 9.54972 -13.974 0.0 0 +M V30 6 C 8.6837 -13.474 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 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 11.9019 -11.5018 0.0 0 +M V30 2 C 13.6322 -11.5014 0.0 0 +M V30 3 C 12.7687 -11.0017 0.0 0 +M V30 4 C 13.6322 -12.5023 0.0 0 +M V30 5 C 11.9019 -12.5068 0.0 0 +M V30 6 C 12.7709 -13.0018 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- 1107241021 + +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 11.9019 -11.5018 0.0 0 +M V30 2 C 13.6322 -11.5014 0.0 0 +M V30 3 C 12.7687 -11.0017 0.0 0 +M V30 4 C 13.6322 -12.5023 0.0 0 +M V30 5 C 11.9019 -12.5068 0.0 0 +M V30 6 C 12.7709 -13.0018 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 12.3084 -15.2856 0.0 0 +M V30 2 C 13.3096 -15.2856 0.0 0 +M V30 3 C 12.8091 -14.4207 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 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 16.019 -12.9857 0.0 0 +M V30 2 C 16.803 -12.3681 0.0 0 +M V30 3 C 17.776 -12.5906 0.0 0 +M V30 4 C 18.2101 -13.4864 0.0 0 +M V30 5 C 16.0245 -13.9928 0.0 0 +M V30 6 C 17.7767 -14.3935 0.0 0 +M V30 7 C 16.803 -14.616 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- 1107241021 + +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 14.2615 -1.96532 0.0 0 +M V30 2 C 15.2627 -1.96532 0.0 0 +M V30 3 C 14.7621 -1.10038 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 H 17.6547 -2.2153 0.0 0 +M V30 2 H 17.651 -1.2202 0.0 0 +M V30 3 H 16.6428 -2.20238 0.0 0 +M V30 4 H 16.6403 -1.2202 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 C 21.9141 -0.976104 0.0 0 +M V30 2 C 23.6444 -0.975619 0.0 0 +M V30 3 C 22.7809 -0.475997 0.0 0 +M V30 4 C 23.6444 -1.97656 0.0 0 +M V30 5 C 21.9141 -1.98105 0.0 0 +M V30 6 C 22.783 -2.47606 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- 1107241021 + +M V30 COUNTS 2 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 -3.85712 -7.90809 0.0 0 +M V30 2 C -2.99109 -7.40809 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +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 -3.07183 -10.1979 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +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 -0.187591 -9.44911 0.0 0 +M V30 2 C -0.18739 -8.44662 0.0 0 +M V30 3 C 0.51778 -7.74135 0.0 0 +M V30 4 C 0.517981 -10.1545 0.0 0 +M V30 5 C 1.52037 -10.1545 0.0 0 +M V30 6 C 2.22574 -9.44911 0.0 0 +M V30 7 C 2.22564 -8.44662 0.0 0 +M V30 8 C 1.52037 -7.74125 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- 1107241021 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 29.2901 -5.93525 0.0 0 +M V30 2 O 29.2864 -4.94016 0.0 0 +M V30 3 O 28.2782 -5.92234 0.0 0 +M V30 4 O 28.2757 -4.94016 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 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 33.8401 -5.83525 0.0 0 +M V30 2 C 33.8364 -4.84016 0.0 0 +M V30 3 C 32.8282 -5.82234 0.0 0 +M V30 4 C 32.8257 -4.84016 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 diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-cascade-reactions-with-pluses-5x3-tails-5-row-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-cascade-reactions-with-pluses-5x3-tails-5-row-expected.rdf new file mode 100644 index 0000000000..5bf6ec3763 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-cascade-reactions-with-pluses-5x3-tails-5-row-expected.rdf @@ -0,0 +1,534 @@ +$RDFILE 1 +$DATM 11/08/24 13:08 +$RFMT +$RXN V3000 + + -INDIGO- 1108241308 + +M V30 COUNTS 5 3 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -11.4802 -4.25188 0.0 0 +M V30 2 N -9.74988 -4.25139 0.0 0 +M V30 3 N -10.6134 -3.75177 0.0 0 +M V30 4 N -9.74988 -5.25234 0.0 0 +M V30 5 N -11.4802 -5.25682 0.0 0 +M V30 6 N -10.6112 -5.75184 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 -7.37781 -3.72535 0.0 0 +M V30 2 N -6.87742 -5.26544 0.0 0 +M V30 3 N -6.56818 -4.31921 0.0 0 +M V30 4 N -7.87819 -5.26544 0.0 0 +M V30 5 N -8.18753 -4.31921 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 N -11.3208 -6.84795 0.0 0 +M V30 2 N -11.3208 -7.84797 0.0 0 +M V30 3 N -10.4548 -8.34797 0.0 0 +M V30 4 N -9.58877 -7.84797 0.0 0 +M V30 5 N -9.58877 -6.84795 0.0 0 +M V30 6 N -10.4548 -6.34794 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 N -7.47401 -6.51442 0.0 0 +M V30 2 N -6.66502 -7.10221 0.0 0 +M V30 3 N -6.97402 -8.0533 0.0 0 +M V30 4 N -7.974 -8.0533 0.0 0 +M V30 5 N -8.283 -7.10221 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 N -7.65412 -9.60735 0.0 0 +M V30 2 N -6.65287 -9.60735 0.0 0 +M V30 3 N -7.15345 -8.74241 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 N -2.54372 -6.62756 0.0 0 +M V30 2 N -2.54743 -5.63246 0.0 0 +M V30 3 N -3.55564 -6.61465 0.0 0 +M V30 4 N -3.55814 -5.63246 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 0.0522622 -5.46336 0.0 0 +M V30 2 N 0.836196 -4.84579 0.0 0 +M V30 3 N 1.80923 -5.06834 0.0 0 +M V30 4 N 2.24331 -5.96414 0.0 0 +M V30 5 N 0.0577709 -6.47054 0.0 0 +M V30 6 N 1.80993 -6.87117 0.0 0 +M V30 7 N 0.836196 -7.09372 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 N 4.26804 -6.37485 0.0 0 +M V30 2 N 4.26824 -5.37235 0.0 0 +M V30 3 N 4.97341 -4.66708 0.0 0 +M V30 4 N 4.97361 -7.08022 0.0 0 +M V30 5 N 5.976 -7.08022 0.0 0 +M V30 6 N 6.68138 -6.37485 0.0 0 +M V30 7 N 6.68127 -5.37235 0.0 0 +M V30 8 N 5.976 -4.66698 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- 1108241308 + +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 C 29.3977 -5.79732 0.0 0 +M V30 2 C 30.1816 -5.17975 0.0 0 +M V30 3 C 31.1546 -5.4023 0.0 0 +M V30 4 C 31.5887 -6.29811 0.0 0 +M V30 5 C 29.4032 -6.80451 0.0 0 +M V30 6 C 31.1553 -7.20514 0.0 0 +M V30 7 C 30.1816 -7.42769 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 34.6554 -6.76398 0.0 0 +M V30 2 C 34.6556 -5.76149 0.0 0 +M V30 3 C 35.3607 -5.05622 0.0 0 +M V30 4 C 35.3609 -7.46935 0.0 0 +M V30 5 C 36.3633 -7.46935 0.0 0 +M V30 6 C 37.0687 -6.76398 0.0 0 +M V30 7 C 37.0686 -5.76149 0.0 0 +M V30 8 C 36.3633 -5.05612 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 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 38.4669 -6.68201 0.0 0 +M V30 2 H 38.4671 -5.67952 0.0 0 +M V30 3 H 39.1722 -4.97425 0.0 0 +M V30 4 H 39.1724 -7.38738 0.0 0 +M V30 5 H 40.1748 -7.38738 0.0 0 +M V30 6 H 40.8802 -6.68201 0.0 0 +M V30 7 H 40.8801 -5.67952 0.0 0 +M V30 8 H 40.1748 -4.97415 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- 1108241308 + +M V30 COUNTS 3 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 17.9887 -2.64806 0.0 0 +M V30 2 C 19.719 -2.64757 0.0 0 +M V30 3 C 18.8555 -2.14795 0.0 0 +M V30 4 C 19.719 -3.64851 0.0 0 +M V30 5 C 17.9887 -3.653 0.0 0 +M V30 6 C 18.8577 -4.14801 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 16.5178 -4.87793 0.0 0 +M V30 2 C 17.0182 -6.41803 0.0 0 +M V30 3 C 17.3275 -5.47179 0.0 0 +M V30 4 C 16.0174 -6.41803 0.0 0 +M V30 5 C 15.7081 -5.47179 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 18.1108 -5.22994 0.0 0 +M V30 2 C 18.1108 -6.22996 0.0 0 +M V30 3 C 18.9768 -6.72996 0.0 0 +M V30 4 C 19.8428 -6.22996 0.0 0 +M V30 5 C 19.8428 -5.22994 0.0 0 +M V30 6 C 18.9768 -4.72993 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 23.6899 -4.01788 0.0 0 +M V30 2 C 24.4989 -4.60568 0.0 0 +M V30 3 C 24.1899 -5.55677 0.0 0 +M V30 4 C 23.1899 -5.55677 0.0 0 +M V30 5 C 22.8809 -4.60568 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 25.9352 -5.26078 0.0 0 +M V30 2 C 26.9364 -5.26078 0.0 0 +M V30 3 C 26.4359 -4.39584 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- 1108241308 + +M V30 COUNTS 6 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 23.6899 -4.01788 0.0 0 +M V30 2 C 24.4989 -4.60568 0.0 0 +M V30 3 C 24.1899 -5.55677 0.0 0 +M V30 4 C 23.1899 -5.55677 0.0 0 +M V30 5 C 22.8809 -4.60568 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 25.9352 -5.26078 0.0 0 +M V30 2 C 26.9364 -5.26078 0.0 0 +M V30 3 C 26.4359 -4.39584 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 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 22.9067 -6.95133 0.0 0 +M V30 2 H 24.637 -6.95085 0.0 0 +M V30 3 H 23.7735 -6.45123 0.0 0 +M V30 4 H 24.637 -7.95179 0.0 0 +M V30 5 H 22.9067 -7.95628 0.0 0 +M V30 6 H 23.7757 -8.45129 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 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 26.902 -7.86684 0.0 0 +M V30 2 C 26.8983 -6.87174 0.0 0 +M V30 3 C 25.8901 -7.85393 0.0 0 +M V30 4 C 25.8876 -6.87174 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 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 22.7385 -11.9001 0.0 0 +M V30 2 H 23.7397 -11.9001 0.0 0 +M V30 3 H 23.2391 -11.0352 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 26.067 -10.6156 0.0 0 +M V30 2 H 26.5674 -12.1557 0.0 0 +M V30 3 C 26.8766 -11.2095 0.0 0 +M V30 4 H 25.5666 -12.1557 0.0 0 +M V30 5 H 25.2573 -11.2095 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 C 29.3977 -5.79732 0.0 0 +M V30 2 C 30.1816 -5.17975 0.0 0 +M V30 3 C 31.1546 -5.4023 0.0 0 +M V30 4 C 31.5887 -6.29811 0.0 0 +M V30 5 C 29.4032 -6.80451 0.0 0 +M V30 6 C 31.1553 -7.20514 0.0 0 +M V30 7 C 30.1816 -7.42769 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- 1108241308 + +M V30 COUNTS 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 H 18.0288 -9.61519 0.0 0 +M V30 2 H 18.0288 -10.6152 0.0 0 +M V30 3 H 18.8948 -11.1152 0.0 0 +M V30 4 H 19.7608 -10.6152 0.0 0 +M V30 5 H 19.7608 -9.61519 0.0 0 +M V30 6 H 18.8948 -9.11518 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 H 18.444 -12.0507 0.0 0 +M V30 2 H 19.253 -12.6385 0.0 0 +M V30 3 H 18.944 -13.5896 0.0 0 +M V30 4 H 17.944 -13.5896 0.0 0 +M V30 5 H 17.635 -12.6385 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 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 22.7385 -11.9001 0.0 0 +M V30 2 H 23.7397 -11.9001 0.0 0 +M V30 3 H 23.2391 -11.0352 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 26.067 -10.6156 0.0 0 +M V30 2 H 26.5674 -12.1557 0.0 0 +M V30 3 C 26.8766 -11.2095 0.0 0 +M V30 4 H 25.5666 -12.1557 0.0 0 +M V30 5 H 25.2573 -11.2095 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 diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-cascade-reactions-with-pluses-5x3-tails-5-top-bottom-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-cascade-reactions-with-pluses-5x3-tails-5-top-bottom-expected.rdf new file mode 100644 index 0000000000..760ec01404 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-cascade-reactions-with-pluses-5x3-tails-5-top-bottom-expected.rdf @@ -0,0 +1,534 @@ +$RDFILE 1 +$DATM 11/08/24 13:08 +$RFMT +$RXN V3000 + + -INDIGO- 1108241308 + +M V30 COUNTS 5 3 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 9.024 2.19307 0.0 0 +M V30 2 N 10.7543 2.19356 0.0 0 +M V30 3 N 9.89079 2.69318 0.0 0 +M V30 4 N 10.7543 1.19261 0.0 0 +M V30 5 N 9.024 1.18813 0.0 0 +M V30 6 N 9.89297 0.693113 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 13.1264 2.7196 0.0 0 +M V30 2 N 13.6268 1.17951 0.0 0 +M V30 3 N 13.936 2.12574 0.0 0 +M V30 4 N 12.626 1.17951 0.0 0 +M V30 5 N 12.3167 2.12574 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 N 9.1834 -0.403001 0.0 0 +M V30 2 N 9.1834 -1.40302 0.0 0 +M V30 3 N 10.0494 -1.90302 0.0 0 +M V30 4 N 10.9154 -1.40302 0.0 0 +M V30 5 N 10.9154 -0.403001 0.0 0 +M V30 6 N 10.0494 0.0970065 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 N 13.0302 -0.0694652 0.0 0 +M V30 2 N 13.8392 -0.657258 0.0 0 +M V30 3 N 13.5302 -1.60835 0.0 0 +M V30 4 N 12.5302 -1.60835 0.0 0 +M V30 5 N 12.2212 -0.657258 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 N 12.8501 -3.1624 0.0 0 +M V30 2 N 13.8513 -3.1624 0.0 0 +M V30 3 N 13.3507 -2.29746 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 N 17.9605 -0.182608 0.0 0 +M V30 2 N 17.9568 0.812489 0.0 0 +M V30 3 N 16.9485 -0.169697 0.0 0 +M V30 4 N 16.946 0.812489 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 20.5564 0.981594 0.0 0 +M V30 2 N 21.3404 1.59917 0.0 0 +M V30 3 N 22.3134 1.37662 0.0 0 +M V30 4 N 22.7475 0.480806 0.0 0 +M V30 5 N 20.562 -0.0255909 0.0 0 +M V30 6 N 22.3141 -0.426221 0.0 0 +M V30 7 N 21.3404 -0.648771 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 N 24.7722 0.0701055 0.0 0 +M V30 2 N 24.7724 1.0726 0.0 0 +M V30 3 N 25.4776 1.77787 0.0 0 +M V30 4 N 25.4778 -0.635265 0.0 0 +M V30 5 N 26.4802 -0.635265 0.0 0 +M V30 6 N 27.1856 0.0701055 0.0 0 +M V30 7 N 27.1855 1.0726 0.0 0 +M V30 8 N 26.4802 1.77797 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- 1108241308 + +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 C 15.5269 -10.8524 0.0 0 +M V30 2 C 16.3108 -10.2348 0.0 0 +M V30 3 C 17.2838 -10.4573 0.0 0 +M V30 4 C 17.7179 -11.3532 0.0 0 +M V30 5 C 15.5324 -11.8596 0.0 0 +M V30 6 C 17.2845 -12.2602 0.0 0 +M V30 7 C 16.3108 -12.4827 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 20.7846 -11.819 0.0 0 +M V30 2 C 20.7848 -10.8165 0.0 0 +M V30 3 C 21.4899 -10.1113 0.0 0 +M V30 4 C 21.4901 -12.5244 0.0 0 +M V30 5 C 22.4925 -12.5244 0.0 0 +M V30 6 C 23.1979 -11.819 0.0 0 +M V30 7 C 23.1978 -10.8165 0.0 0 +M V30 8 C 22.4925 -10.1112 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 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 24.596 -11.7371 0.0 0 +M V30 2 H 24.5962 -10.7346 0.0 0 +M V30 3 H 25.3014 -10.0293 0.0 0 +M V30 4 H 25.3016 -12.4424 0.0 0 +M V30 5 H 26.304 -12.4424 0.0 0 +M V30 6 H 27.0094 -11.7371 0.0 0 +M V30 7 H 27.0093 -10.7346 0.0 0 +M V30 8 H 26.304 -10.0292 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- 1108241308 + +M V30 COUNTS 3 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 4.11788 -7.7031 0.0 0 +M V30 2 C 5.84818 -7.70262 0.0 0 +M V30 3 C 4.98467 -7.203 0.0 0 +M V30 4 C 5.84818 -8.70356 0.0 0 +M V30 5 C 4.11788 -8.70805 0.0 0 +M V30 6 C 4.98685 -9.20306 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 2.64702 -9.93298 0.0 0 +M V30 2 C 3.1474 -11.4731 0.0 0 +M V30 3 C 3.45664 -10.5268 0.0 0 +M V30 4 C 2.14663 -11.4731 0.0 0 +M V30 5 C 1.83729 -10.5268 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 4.23997 -10.285 0.0 0 +M V30 2 C 4.23997 -11.285 0.0 0 +M V30 3 C 5.10598 -11.785 0.0 0 +M V30 4 C 5.972 -11.285 0.0 0 +M V30 5 C 5.972 -10.285 0.0 0 +M V30 6 C 5.10598 -9.78498 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 9.8191 -9.07293 0.0 0 +M V30 2 C 10.6281 -9.66073 0.0 0 +M V30 3 C 10.3191 -10.6118 0.0 0 +M V30 4 C 9.3191 -10.6118 0.0 0 +M V30 5 C 9.01011 -9.66073 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 12.0644 -10.3158 0.0 0 +M V30 2 C 13.0656 -10.3158 0.0 0 +M V30 3 C 12.565 -9.45089 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- 1108241308 + +M V30 COUNTS 6 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 9.8191 -9.07293 0.0 0 +M V30 2 C 10.6281 -9.66073 0.0 0 +M V30 3 C 10.3191 -10.6118 0.0 0 +M V30 4 C 9.3191 -10.6118 0.0 0 +M V30 5 C 9.01011 -9.66073 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 12.0644 -10.3158 0.0 0 +M V30 2 C 13.0656 -10.3158 0.0 0 +M V30 3 C 12.565 -9.45089 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 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 9.03591 -12.0064 0.0 0 +M V30 2 H 10.7662 -12.0059 0.0 0 +M V30 3 H 9.9027 -11.5063 0.0 0 +M V30 4 H 10.7662 -13.0068 0.0 0 +M V30 5 H 9.03591 -13.0113 0.0 0 +M V30 6 H 9.90489 -13.5063 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 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 13.0312 -12.9219 0.0 0 +M V30 2 C 13.0275 -11.9268 0.0 0 +M V30 3 C 12.0193 -12.909 0.0 0 +M V30 4 C 12.0168 -11.9268 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 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 8.86765 -16.9552 0.0 0 +M V30 2 H 9.8689 -16.9552 0.0 0 +M V30 3 H 9.36833 -16.0902 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 12.1962 -15.6707 0.0 0 +M V30 2 H 12.6966 -17.2108 0.0 0 +M V30 3 C 13.0058 -16.2645 0.0 0 +M V30 4 H 11.6958 -17.2108 0.0 0 +M V30 5 H 11.3865 -16.2645 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 C 15.5269 -10.8524 0.0 0 +M V30 2 C 16.3108 -10.2348 0.0 0 +M V30 3 C 17.2838 -10.4573 0.0 0 +M V30 4 C 17.7179 -11.3532 0.0 0 +M V30 5 C 15.5324 -11.8596 0.0 0 +M V30 6 C 17.2845 -12.2602 0.0 0 +M V30 7 C 16.3108 -12.4827 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- 1108241308 + +M V30 COUNTS 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 H 4.158 -14.6702 0.0 0 +M V30 2 H 4.158 -15.6703 0.0 0 +M V30 3 H 5.02402 -16.1703 0.0 0 +M V30 4 H 5.89003 -15.6703 0.0 0 +M V30 5 H 5.89003 -14.6702 0.0 0 +M V30 6 H 5.02402 -14.1702 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 H 4.5732 -17.1057 0.0 0 +M V30 2 H 5.38219 -17.6935 0.0 0 +M V30 3 H 5.07319 -18.6446 0.0 0 +M V30 4 H 4.0732 -18.6446 0.0 0 +M V30 5 H 3.76421 -17.6935 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 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 8.86765 -16.9552 0.0 0 +M V30 2 H 9.8689 -16.9552 0.0 0 +M V30 3 H 9.36833 -16.0902 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 12.1962 -15.6707 0.0 0 +M V30 2 H 12.6966 -17.2108 0.0 0 +M V30 3 C 13.0058 -16.2645 0.0 0 +M V30 4 H 11.6958 -17.2108 0.0 0 +M V30 5 H 11.3865 -16.2645 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 diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-0x1-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-0x1-expected.rdf new file mode 100644 index 0000000000..c79f48c583 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-0x1-expected.rdf @@ -0,0 +1,32 @@ +$RDFILE 1 +$DATM 11/07/24 11:10 +$RFMT +$RXN V3000 + + -INDIGO- 1107241110 + +M V30 COUNTS 0 1 +M V30 BEGIN REACTANT +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 14.837 -7.47507 0.0 0 +M V30 2 C 16.5673 -7.47459 0.0 0 +M V30 3 C 15.7038 -6.97497 0.0 0 +M V30 4 C 16.5673 -8.47553 0.0 0 +M V30 5 C 14.837 -8.48002 0.0 0 +M V30 6 C 15.706 -8.97503 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 diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-0x2-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-0x2-expected.rdf new file mode 100644 index 0000000000..998ce0fcfe --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-0x2-expected.rdf @@ -0,0 +1,49 @@ +$RDFILE 1 +$DATM 11/07/24 11:10 +$RFMT +$RXN V3000 + + -INDIGO- 1107241110 + +M V30 COUNTS 0 2 +M V30 BEGIN REACTANT +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 13.7022 -7.47507 0.0 0 +M V30 2 C 15.4325 -7.47459 0.0 0 +M V30 3 C 14.569 -6.97497 0.0 0 +M V30 4 C 15.4325 -8.47553 0.0 0 +M V30 5 C 13.7022 -8.48002 0.0 0 +M V30 6 C 14.5712 -8.97503 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 16.8924 -7.15495 0.0 0 +M V30 2 C 17.3928 -8.69505 0.0 0 +M V30 3 C 17.7021 -7.74881 0.0 0 +M V30 4 C 16.392 -8.69505 0.0 0 +M V30 5 C 16.0827 -7.74881 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 diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-1x1-with-several-tails-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-1x1-with-several-tails-expected.rdf new file mode 100644 index 0000000000..78e90941ce --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-1x1-with-several-tails-expected.rdf @@ -0,0 +1,83 @@ +$RDFILE 1 +$DATM 11/07/24 11:10 +$RFMT +$RXN V3000 + + -INDIGO- 1107241110 + +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 C 11.6862 -7.26051 0.0 0 +M V30 2 C 12.1866 -8.8006 0.0 0 +M V30 3 C 12.4958 -7.85437 0.0 0 +M V30 4 C 11.1858 -8.8006 0.0 0 +M V30 5 C 10.8765 -7.85437 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 11.6862 -7.26051 0.0 0 +M V30 2 C 12.1866 -8.8006 0.0 0 +M V30 3 C 12.4958 -7.85437 0.0 0 +M V30 4 C 11.1858 -8.8006 0.0 0 +M V30 5 C 10.8765 -7.85437 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 11.6862 -7.26051 0.0 0 +M V30 2 C 12.1866 -8.8006 0.0 0 +M V30 3 C 12.4958 -7.85437 0.0 0 +M V30 4 C 11.1858 -8.8006 0.0 0 +M V30 5 C 10.8765 -7.85437 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 16.7932 -7.47507 0.0 0 +M V30 2 C 18.5235 -7.47459 0.0 0 +M V30 3 C 17.66 -6.97497 0.0 0 +M V30 4 C 18.5235 -8.47553 0.0 0 +M V30 5 C 16.7932 -8.48002 0.0 0 +M V30 6 C 17.6622 -8.97503 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 diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-2x0-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-2x0-expected.rdf new file mode 100644 index 0000000000..bcefc7d0b3 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-2x0-expected.rdf @@ -0,0 +1,49 @@ +$RDFILE 1 +$DATM 11/07/24 11:10 +$RFMT +$RXN V3000 + + -INDIGO- 1107241110 + +M V30 COUNTS 2 0 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 11.9647 -6.14007 0.0 0 +M V30 2 C 13.695 -6.13958 0.0 0 +M V30 3 C 12.8315 -5.63996 0.0 0 +M V30 4 C 13.695 -7.14053 0.0 0 +M V30 5 C 11.9647 -7.14501 0.0 0 +M V30 6 C 12.8337 -7.64003 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 12.7049 -8.76995 0.0 0 +M V30 2 C 13.2053 -10.31 0.0 0 +M V30 3 C 13.5145 -9.36381 0.0 0 +M V30 4 C 12.2045 -10.31 0.0 0 +M V30 5 C 11.8952 -9.36381 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 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-2x2-with-pluses-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-2x2-with-pluses-expected.rdf new file mode 100644 index 0000000000..8876beb7a2 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-2x2-with-pluses-expected.rdf @@ -0,0 +1,81 @@ +$RDFILE 1 +$DATM 11/07/24 11:10 +$RFMT +$RXN V3000 + + -INDIGO- 1107241110 + +M V30 COUNTS 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 N 5.44644 -7.47507 0.0 0 +M V30 2 N 7.17674 -7.47459 0.0 0 +M V30 3 N 6.31323 -6.97497 0.0 0 +M V30 4 N 7.17674 -8.47553 0.0 0 +M V30 5 N 5.44644 -8.48002 0.0 0 +M V30 6 N 6.31541 -8.97503 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 11.8741 -7.20495 0.0 0 +M V30 2 N 12.3745 -8.74505 0.0 0 +M V30 3 N 12.6838 -7.79881 0.0 0 +M V30 4 N 11.3738 -8.74505 0.0 0 +M V30 5 N 11.0644 -7.79881 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 17.7491 -7.33056 0.0 0 +M V30 2 N 18.5581 -7.91835 0.0 0 +M V30 3 N 18.2491 -8.86944 0.0 0 +M V30 4 N 17.2491 -8.86944 0.0 0 +M V30 5 N 16.9401 -7.91835 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 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 23.6938 -8.53505 0.0 0 +M V30 2 N 23.6901 -7.53995 0.0 0 +M V30 3 N 22.6819 -8.52214 0.0 0 +M V30 4 N 22.6794 -7.53995 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 diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-3x1-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-3x1-expected.rdf new file mode 100644 index 0000000000..387d9f66f9 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-3x1-expected.rdf @@ -0,0 +1,85 @@ +$RDFILE 1 +$DATM 11/07/24 11:10 +$RFMT +$RXN V3000 + + -INDIGO- 1107241110 + +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 C 12.5747 -4.68749 0.0 0 +M V30 2 C 13.3837 -5.27529 0.0 0 +M V30 3 C 13.0747 -6.22638 0.0 0 +M V30 4 C 12.0747 -6.22638 0.0 0 +M V30 5 C 11.7657 -5.27529 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 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 12.6859 -6.96467 0.0 0 +M V30 2 C 13.1862 -8.50476 0.0 0 +M V30 3 C 13.4955 -7.55853 0.0 0 +M V30 4 C 12.1855 -8.50476 0.0 0 +M V30 5 C 11.8761 -7.55853 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 11.8198 -9.76248 0.0 0 +M V30 2 C 11.8198 -10.7625 0.0 0 +M V30 3 C 12.6858 -11.2625 0.0 0 +M V30 4 C 13.5518 -10.7625 0.0 0 +M V30 5 C 13.5518 -9.76248 0.0 0 +M V30 6 C 12.6858 -9.26248 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 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 15.904 -7.29034 0.0 0 +M V30 2 C 17.6343 -7.28986 0.0 0 +M V30 3 C 16.7708 -6.79024 0.0 0 +M V30 4 C 17.6343 -8.2908 0.0 0 +M V30 5 C 15.904 -8.29529 0.0 0 +M V30 6 C 16.773 -8.7903 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 diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-5x3-with-pluses-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-5x3-with-pluses-expected.rdf new file mode 100644 index 0000000000..cb7434e78f --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reaction-5x3-with-pluses-expected.rdf @@ -0,0 +1,157 @@ +$RDFILE 1 +$DATM 11/08/24 13:07 +$RFMT +$RXN V3000 + + -INDIGO- 1108241307 + +M V30 COUNTS 5 3 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 5.61922 -5.56053 0.0 0 +M V30 2 C 7.34952 -5.56004 0.0 0 +M V30 3 C 6.48601 -5.06042 0.0 0 +M V30 4 C 7.34952 -6.56099 0.0 0 +M V30 5 C 5.61922 -6.56547 0.0 0 +M V30 6 C 6.48819 -7.06049 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 9.7216 -5.034 0.0 0 +M V30 2 C 10.222 -6.57409 0.0 0 +M V30 3 C 10.5312 -5.62786 0.0 0 +M V30 4 C 9.22121 -6.57409 0.0 0 +M V30 5 C 8.91187 -5.62786 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 5.77861 -8.1566 0.0 0 +M V30 2 C 5.77861 -9.15662 0.0 0 +M V30 3 C 6.64463 -9.65662 0.0 0 +M V30 4 C 7.51064 -9.15662 0.0 0 +M V30 5 C 7.51064 -8.1566 0.0 0 +M V30 6 C 6.64463 -7.65659 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 9.6254 -7.82307 0.0 0 +M V30 2 C 10.4344 -8.41086 0.0 0 +M V30 3 C 10.1254 -9.36195 0.0 0 +M V30 4 C 9.1254 -9.36195 0.0 0 +M V30 5 C 8.81641 -8.41086 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 9.44528 -10.916 0.0 0 +M V30 2 C 10.4465 -10.916 0.0 0 +M V30 3 C 9.94596 -10.0511 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 14.5557 -7.93621 0.0 0 +M V30 2 C 14.552 -6.94111 0.0 0 +M V30 3 C 13.5438 -7.9233 0.0 0 +M V30 4 C 13.5413 -6.94111 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 17.1517 -6.77201 0.0 0 +M V30 2 C 17.9356 -6.15443 0.0 0 +M V30 3 C 18.9086 -6.37699 0.0 0 +M V30 4 C 19.3427 -7.27279 0.0 0 +M V30 5 C 17.1572 -7.77919 0.0 0 +M V30 6 C 18.9093 -8.17982 0.0 0 +M V30 7 C 17.9356 -8.40237 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 21.3674 -7.68349 0.0 0 +M V30 2 C 21.3676 -6.681 0.0 0 +M V30 3 C 22.0728 -5.97573 0.0 0 +M V30 4 C 22.073 -8.38887 0.0 0 +M V30 5 C 23.0754 -8.38887 0.0 0 +M V30 6 C 23.7808 -7.68349 0.0 0 +M V30 7 C 23.7807 -6.681 0.0 0 +M V30 8 C 23.0754 -5.97563 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 diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reactions-2-5x3-with-pluses-left-right-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reactions-2-5x3-with-pluses-left-right-expected.rdf new file mode 100644 index 0000000000..d536d83aea --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reactions-2-5x3-with-pluses-left-right-expected.rdf @@ -0,0 +1,312 @@ +$RDFILE 1 +$DATM 11/08/24 13:07 +$RFMT +$RXN V3000 + + -INDIGO- 1108241307 + +M V30 COUNTS 5 3 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -6.27155 -5.95169 0.0 0 +M V30 2 C -4.54125 -5.9512 0.0 0 +M V30 3 C -5.40476 -5.45158 0.0 0 +M V30 4 C -4.54125 -6.95214 0.0 0 +M V30 5 C -6.27155 -6.95663 0.0 0 +M V30 6 C -5.40258 -7.45165 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 -2.16917 -5.42516 0.0 0 +M V30 2 C -1.66878 -6.96525 0.0 0 +M V30 3 C -1.35954 -6.01902 0.0 0 +M V30 4 C -2.66956 -6.96525 0.0 0 +M V30 5 C -2.9789 -6.01902 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 -6.11216 -8.54776 0.0 0 +M V30 2 C -6.11216 -9.54777 0.0 0 +M V30 3 C -5.24614 -10.0478 0.0 0 +M V30 4 C -4.38013 -9.54777 0.0 0 +M V30 5 C -4.38013 -8.54776 0.0 0 +M V30 6 C -5.24614 -8.04775 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 -2.26537 -8.21422 0.0 0 +M V30 2 C -1.45638 -8.80202 0.0 0 +M V30 3 C -1.76538 -9.7531 0.0 0 +M V30 4 C -2.76537 -9.7531 0.0 0 +M V30 5 C -3.07436 -8.80202 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 -2.44549 -11.3072 0.0 0 +M V30 2 C -1.44423 -11.3072 0.0 0 +M V30 3 C -1.94481 -10.4422 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 2.66491 -8.32737 0.0 0 +M V30 2 C 2.66121 -7.33227 0.0 0 +M V30 3 C 1.653 -8.31446 0.0 0 +M V30 4 C 1.6505 -7.33227 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 5.2609 -7.16316 0.0 0 +M V30 2 C 6.04483 -6.54559 0.0 0 +M V30 3 C 7.01786 -6.76814 0.0 0 +M V30 4 C 7.45195 -7.66395 0.0 0 +M V30 5 C 5.26641 -8.17035 0.0 0 +M V30 6 C 7.01856 -8.57098 0.0 0 +M V30 7 C 6.04483 -8.79353 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 9.47668 -8.07465 0.0 0 +M V30 2 C 9.47688 -7.07216 0.0 0 +M V30 3 C 10.182 -6.36689 0.0 0 +M V30 4 C 10.1823 -8.78002 0.0 0 +M V30 5 C 11.1846 -8.78002 0.0 0 +M V30 6 C 11.89 -8.07465 0.0 0 +M V30 7 C 11.8899 -7.07216 0.0 0 +M V30 8 C 11.1846 -6.36679 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- 1108241307 + +M V30 COUNTS 5 3 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 17.3926 -5.35687 0.0 0 +M V30 2 H 19.1229 -5.35639 0.0 0 +M V30 3 H 18.2594 -4.85676 0.0 0 +M V30 4 H 19.1229 -6.35733 0.0 0 +M V30 5 H 17.3926 -6.36182 0.0 0 +M V30 6 H 18.2616 -6.85683 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 H 21.495 -4.83034 0.0 0 +M V30 2 H 21.9954 -6.37043 0.0 0 +M V30 3 H 22.3046 -5.4242 0.0 0 +M V30 4 H 20.9946 -6.37043 0.0 0 +M V30 5 H 20.6853 -5.4242 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 H 17.552 -7.95294 0.0 0 +M V30 2 H 17.552 -8.95296 0.0 0 +M V30 3 H 18.418 -9.45296 0.0 0 +M V30 4 H 19.284 -8.95296 0.0 0 +M V30 5 H 19.284 -7.95294 0.0 0 +M V30 6 H 18.418 -7.45294 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 H 21.3988 -7.61941 0.0 0 +M V30 2 H 22.2078 -8.2072 0.0 0 +M V30 3 H 21.8988 -9.15829 0.0 0 +M V30 4 H 20.8988 -9.15829 0.0 0 +M V30 5 H 20.5898 -8.2072 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 H 21.2187 -10.7123 0.0 0 +M V30 2 H 22.2199 -10.7123 0.0 0 +M V30 3 H 21.7193 -9.8474 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 H 26.3291 -7.73255 0.0 0 +M V30 2 H 26.3254 -6.73745 0.0 0 +M V30 3 H 25.3172 -7.71964 0.0 0 +M V30 4 H 25.3147 -6.73745 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 H 28.9251 -6.56835 0.0 0 +M V30 2 H 29.709 -5.95078 0.0 0 +M V30 3 H 30.682 -6.17333 0.0 0 +M V30 4 H 31.1161 -7.06914 0.0 0 +M V30 5 H 28.9306 -7.57553 0.0 0 +M V30 6 H 30.6827 -7.97616 0.0 0 +M V30 7 H 29.709 -8.19871 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 H 33.1408 -7.47984 0.0 0 +M V30 2 H 33.141 -6.47735 0.0 0 +M V30 3 H 33.8462 -5.77208 0.0 0 +M V30 4 H 33.8464 -8.18521 0.0 0 +M V30 5 H 34.8488 -8.18521 0.0 0 +M V30 6 H 35.5542 -7.47984 0.0 0 +M V30 7 H 35.5541 -6.47735 0.0 0 +M V30 8 H 34.8488 -5.77198 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 diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reactions-2-5x3-with-pluses-top-bottom-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reactions-2-5x3-with-pluses-top-bottom-expected.rdf new file mode 100644 index 0000000000..8fa49ece29 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/ket-single-reactions-2-5x3-with-pluses-top-bottom-expected.rdf @@ -0,0 +1,312 @@ +$RDFILE 1 +$DATM 11/08/24 13:07 +$RFMT +$RXN V3000 + + -INDIGO- 1108241307 + +M V30 COUNTS 5 3 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 6.4134 -0.00844381 0.0 0 +M V30 2 C 8.1437 -0.00795862 0.0 0 +M V30 3 C 7.28019 0.491664 0.0 0 +M V30 4 C 8.1437 -1.0089 0.0 0 +M V30 5 C 6.4134 -1.01339 0.0 0 +M V30 6 C 7.28237 -1.5084 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 10.5158 0.518087 0.0 0 +M V30 2 C 11.0162 -1.02201 0.0 0 +M V30 3 C 11.3254 -0.0757727 0.0 0 +M V30 4 C 10.0154 -1.02201 0.0 0 +M V30 5 C 9.70605 -0.0757727 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 6.5728 -2.60452 0.0 0 +M V30 2 C 6.5728 -3.60453 0.0 0 +M V30 3 C 7.43881 -4.10454 0.0 0 +M V30 4 C 8.30482 -3.60453 0.0 0 +M V30 5 C 8.30482 -2.60452 0.0 0 +M V30 6 C 7.43881 -2.10451 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 10.4196 -2.27098 0.0 0 +M V30 2 C 11.2286 -2.85877 0.0 0 +M V30 3 C 10.9196 -3.80986 0.0 0 +M V30 4 C 9.91958 -3.80986 0.0 0 +M V30 5 C 9.61059 -2.85877 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 10.2395 -5.36392 0.0 0 +M V30 2 C 11.2407 -5.36392 0.0 0 +M V30 3 C 10.7401 -4.49898 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 15.3499 -2.38412 0.0 0 +M V30 2 C 15.3462 -1.38903 0.0 0 +M V30 3 C 14.3379 -2.37121 0.0 0 +M V30 4 C 14.3354 -1.38903 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 17.9458 -1.21992 0.0 0 +M V30 2 C 18.7298 -0.60235 0.0 0 +M V30 3 C 19.7028 -0.8249 0.0 0 +M V30 4 C 20.1369 -1.72071 0.0 0 +M V30 5 C 17.9514 -2.22711 0.0 0 +M V30 6 C 19.7035 -2.62774 0.0 0 +M V30 7 C 18.7298 -2.85029 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 22.1616 -2.13141 0.0 0 +M V30 2 C 22.1618 -1.12892 0.0 0 +M V30 3 C 22.867 -0.423649 0.0 0 +M V30 4 C 22.8672 -2.83678 0.0 0 +M V30 5 C 23.8696 -2.83678 0.0 0 +M V30 6 C 24.575 -2.13141 0.0 0 +M V30 7 C 24.5749 -1.12892 0.0 0 +M V30 8 C 23.8696 -0.423548 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- 1108241307 + +M V30 COUNTS 5 3 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 H 4.94242 -10.9001 0.0 0 +M V30 2 H 6.67272 -10.8996 0.0 0 +M V30 3 H 5.80921 -10.4 0.0 0 +M V30 4 H 6.67272 -11.9006 0.0 0 +M V30 5 H 4.94242 -11.9051 0.0 0 +M V30 6 H 5.81139 -12.4001 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 H 9.0448 -10.3736 0.0 0 +M V30 2 H 9.54519 -11.9137 0.0 0 +M V30 3 H 9.85443 -10.9674 0.0 0 +M V30 4 H 8.54441 -11.9137 0.0 0 +M V30 5 H 8.23507 -10.9674 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 H 5.10182 -13.4962 0.0 0 +M V30 2 H 5.10182 -14.4962 0.0 0 +M V30 3 H 5.96783 -14.9962 0.0 0 +M V30 4 H 6.83384 -14.4962 0.0 0 +M V30 5 H 6.83384 -13.4962 0.0 0 +M V30 6 H 5.96783 -12.9962 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 H 8.9486 -13.1627 0.0 0 +M V30 2 H 9.75759 -13.7504 0.0 0 +M V30 3 H 9.44859 -14.7015 0.0 0 +M V30 4 H 8.4486 -14.7015 0.0 0 +M V30 5 H 8.13961 -13.7504 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 H 8.76849 -16.2556 0.0 0 +M V30 2 H 9.76974 -16.2556 0.0 0 +M V30 3 H 9.26916 -15.3906 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 H 13.8789 -13.2758 0.0 0 +M V30 2 H 13.8752 -12.2807 0.0 0 +M V30 3 H 12.867 -13.2629 0.0 0 +M V30 4 H 12.8645 -12.2807 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 H 16.4749 -12.1116 0.0 0 +M V30 2 H 17.2588 -11.494 0.0 0 +M V30 3 H 18.2318 -11.7166 0.0 0 +M V30 4 H 18.6659 -12.6124 0.0 0 +M V30 5 H 16.4804 -13.1188 0.0 0 +M V30 6 H 18.2325 -13.5194 0.0 0 +M V30 7 H 17.2588 -13.742 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 H 20.6906 -13.0231 0.0 0 +M V30 2 H 20.6909 -12.0206 0.0 0 +M V30 3 H 21.396 -11.3153 0.0 0 +M V30 4 H 21.3962 -13.7285 0.0 0 +M V30 5 H 22.3986 -13.7285 0.0 0 +M V30 6 H 23.104 -13.0231 0.0 0 +M V30 7 H 23.1039 -12.0206 0.0 0 +M V30 8 H 22.3986 -11.3152 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 diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/multi-tailed-arrow-default-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/multi-tailed-arrow-default-expected.rdf new file mode 100644 index 0000000000..42ef6ad33e --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/multi-tailed-arrow-default-expected.rdf @@ -0,0 +1,13 @@ +$RDFILE 1 +$DATM 11/05/24 14:05 +$RFMT +$RXN V3000 + + -INDIGO- 1105241405 + +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-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-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 +$RXN V3000 + + -INDIGO- 0923241845 + +M V30 COUNTS 1 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 15.1292 -8.97499 0.0 0 +M V30 2 C 15.9952 -9.47499 0.0 0 +M V30 3 C 16.8612 -8.97501 0.0 0 +M V30 4 C 16.8612 -7.97501 0.0 0 +M V30 5 C 15.9952 -7.47501 0.0 0 +M V30 6 C 15.1292 -7.97499 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 20.8696 -8.73247 0.0 0 +M V30 2 C 21.8708 -8.73247 0.0 0 +M V30 3 C 21.3703 -7.86753 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M V30 BEGIN AGENT +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 Br 18.8452 -7.875 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 END AGENT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1-atoms.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1-atoms.rdf new file mode 100644 index 0000000000..b697799cd9 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1-atoms.rdf @@ -0,0 +1,64 @@ +$RDFILE 1 +$DATM 10/28/24 11:42 +$RFMT +$RXN V3000 + + -INDIGO- 1028241142 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 H -167.014 -23.3635 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -167.014 -25.8635 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -154.258 -24.6135 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241142 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -154.258 -24.6135 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 O -141.503 -24.6135 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1-expected.rdf new file mode 100644 index 0000000000..0dff8f6713 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1-expected.rdf @@ -0,0 +1,176 @@ +$RDFILE 1 +$DATM 11/06/24 14:46 +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +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 0.662197 -2.40647 0.0 0 +M V30 2 C 1.52862 -2.90569 0.0 0 +M V30 3 O 2.39425 -2.40507 0.0 0 +M V30 4 C 1.52942 -3.90571 0.0 0 +M V30 5 C 2.39566 -4.40513 0.0 0 +M V30 6 C 2.39645 -5.40516 0.0 0 +M V30 7 C 3.26288 -5.90438 0.0 0 +M V30 8 C 4.12871 -5.40376 0.0 0 +M V30 9 O 4.99493 -5.90318 0.0 0 +M V30 10 C 4.99573 -6.90321 0.0 0 +M V30 11 C 5.86215 -7.40243 0.0 0 +M V30 12 O 6.72779 -6.90181 0.0 0 +M V30 13 C 5.86296 -8.40245 0.0 0 +M V30 14 Cl 6.72939 -8.90187 0.0 0 +M V30 15 C 4.1279 -4.40373 0.0 0 +M V30 16 C 3.26148 -3.90451 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 -1.49969 -11.4616 0.0 0 +M V30 2 C -0.63398 -11.9622 0.0 0 +M V30 3 C -0.634781 -12.9623 0.0 0 +M V30 4 N 0.232435 -11.463 0.0 0 +M V30 5 C 1.09815 -11.9636 0.0 0 +M V30 6 C 1.96456 -11.4644 0.0 0 +M V30 7 O 1.96536 -10.4644 0.0 0 +M V30 8 C 2.83018 -11.965 0.0 0 +M V30 9 O 3.69659 -11.4658 0.0 0 +M V30 10 C 4.56231 -11.9664 0.0 0 +M V30 11 C 4.56151 -12.9665 0.0 0 +M V30 12 C 5.42712 -13.4671 0.0 0 +M V30 13 C 6.29354 -12.9679 0.0 0 +M V30 14 C 7.15925 -13.4685 0.0 0 +M V30 15 C 8.02567 -12.9693 0.0 0 +M V30 16 N 8.89128 -13.4699 0.0 0 +M V30 17 O 8.02647 -11.9692 0.0 0 +M V30 18 C 6.29434 -11.9678 0.0 0 +M V30 19 C 5.42872 -11.4672 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 16.8635 -9.80893 0.0 0 +M V30 2 C 17.7299 -9.30972 0.0 0 +M V30 3 C 18.5955 -9.81033 0.0 0 +M V30 4 C 19.4619 -9.31092 0.0 0 +M V30 5 F 20.3275 -9.81173 0.0 0 +M V30 6 C 19.4627 -8.3109 0.0 0 +M V30 7 Br 20.3291 -7.81169 0.0 0 +M V30 8 C 18.5971 -7.81029 0.0 0 +M V30 9 C 17.7307 -8.3097 0.0 0 +M V30 10 F 16.8651 -7.80889 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 +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 16.8635 -9.80893 0.0 0 +M V30 2 C 17.7299 -9.30972 0.0 0 +M V30 3 C 18.5955 -9.81033 0.0 0 +M V30 4 C 19.4619 -9.31092 0.0 0 +M V30 5 F 20.3275 -9.81173 0.0 0 +M V30 6 C 19.4627 -8.3109 0.0 0 +M V30 7 Br 20.3291 -7.81169 0.0 0 +M V30 8 C 18.5971 -7.81029 0.0 0 +M V30 9 C 17.7307 -8.3097 0.0 0 +M V30 10 F 16.8651 -7.80889 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 4 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 30.8997 -8.56132 0.0 0 +M V30 2 C 30.0333 -9.0607 0.0 0 +M V30 3 C 29.1677 -8.55992 0.0 0 +M V30 4 Cl 28.3014 -9.0593 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1-expected1.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1-expected1.rdf new file mode 100644 index 0000000000..f4cda3406a --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-1-expected1.rdf @@ -0,0 +1,157 @@ +$RDFILE 1 +$DATM 11/08/24 10:45 +$RFMT +$RXN V3000 + + -INDIGO- 1108241045 + +M V30 COUNTS 3 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 1.04415 -14.4809 0.0 0 +M V30 2 C 2.77445 -14.4804 0.0 0 +M V30 3 C 1.91094 -13.9808 0.0 0 +M V30 4 C 2.77445 -15.4813 0.0 0 +M V30 5 C 1.04415 -15.4858 0.0 0 +M V30 6 C 1.91312 -15.9808 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 16 16 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 0.662197 -2.47304 0.0 0 +M V30 2 C 1.52862 -2.97226 0.0 0 +M V30 3 O 2.39425 -2.47164 0.0 0 +M V30 4 C 1.52942 -3.97228 0.0 0 +M V30 5 C 2.39566 -4.4717 0.0 0 +M V30 6 C 2.39645 -5.47173 0.0 0 +M V30 7 C 3.26288 -5.97095 0.0 0 +M V30 8 C 4.12871 -5.47033 0.0 0 +M V30 9 O 4.99493 -5.96975 0.0 0 +M V30 10 C 4.99573 -6.96978 0.0 0 +M V30 11 C 5.86215 -7.469 0.0 0 +M V30 12 O 6.72779 -6.96838 0.0 0 +M V30 13 C 5.86296 -8.46902 0.0 0 +M V30 14 Cl 6.72939 -8.96844 0.0 0 +M V30 15 C 4.1279 -4.4703 0.0 0 +M V30 16 C 3.26148 -3.97108 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 -1.49969 -11.5282 0.0 0 +M V30 2 C -0.633981 -12.0288 0.0 0 +M V30 3 C -0.634781 -13.0289 0.0 0 +M V30 4 N 0.232435 -11.5296 0.0 0 +M V30 5 C 1.09815 -12.0302 0.0 0 +M V30 6 C 1.96456 -11.531 0.0 0 +M V30 7 C 2.83018 -12.0316 0.0 0 +M V30 8 O 3.69659 -11.5324 0.0 0 +M V30 9 C 4.56231 -12.033 0.0 0 +M V30 10 C 4.56151 -13.0331 0.0 0 +M V30 11 C 5.42712 -13.5337 0.0 0 +M V30 12 C 6.29354 -13.0345 0.0 0 +M V30 13 C 7.15925 -13.5351 0.0 0 +M V30 14 C 8.02567 -13.0359 0.0 0 +M V30 15 N 8.89128 -13.5365 0.0 0 +M V30 16 O 8.02647 -12.0358 0.0 0 +M V30 17 C 6.29434 -12.0344 0.0 0 +M V30 18 C 5.42872 -11.5338 0.0 0 +M V30 19 O 1.96536 -10.5309 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 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 1 12 13 +M V30 13 1 13 14 +M V30 14 1 14 15 +M V30 15 2 14 16 +M V30 16 4 12 17 +M V30 17 4 17 18 +M V30 18 4 18 9 +M V30 19 1 6 19 +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 30.8997 -8.62789 0.0 0 +M V30 2 C 30.0333 -9.12727 0.0 0 +M V30 3 C 29.1677 -8.62649 0.0 0 +M V30 4 Cl 28.3014 -9.12587 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 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 17.7299 -9.37629 0.0 0 +M V30 2 C 18.5955 -9.8769 0.0 0 +M V30 3 C 19.4619 -9.37749 0.0 0 +M V30 4 F 20.3275 -9.8783 0.0 0 +M V30 5 C 19.4627 -8.37747 0.0 0 +M V30 6 Br 20.3291 -7.87826 0.0 0 +M V30 7 C 18.5971 -7.87686 0.0 0 +M V30 8 C 17.7307 -8.37627 0.0 0 +M V30 9 F 16.8635 -9.8755 0.0 0 +M V30 10 F 16.8651 -7.87546 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 4 1 2 +M V30 2 4 2 3 +M V30 3 1 3 4 +M V30 4 4 3 5 +M V30 5 1 5 6 +M V30 6 4 5 7 +M V30 7 4 7 8 +M V30 8 4 8 1 +M V30 9 1 9 1 +M V30 10 1 8 10 +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-2-1-1-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 +$RXN V3000 + + -INDIGO- 0913241840 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 14.3332 -9.27986 0.0 0 +M V30 2 C 15.1996 -8.78065 0.0 0 +M V30 3 C 16.0652 -9.28126 0.0 0 +M V30 4 C 16.9316 -8.78185 0.0 0 +M V30 5 F 17.7972 -9.28266 0.0 0 +M V30 6 C 16.9324 -7.78185 0.0 0 +M V30 7 Br 17.7988 -7.28264 0.0 0 +M V30 8 C 16.0668 -7.28124 0.0 0 +M V30 9 C 15.2004 -7.78065 0.0 0 +M V30 10 F 14.3348 -7.27984 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 4 2 3 +M V30 3 4 3 4 +M V30 4 1 4 5 +M V30 5 4 4 6 +M V30 6 1 6 7 +M V30 7 4 6 8 +M V30 8 4 8 9 +M V30 9 1 9 10 +M V30 10 4 9 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 4 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 24.7668 -8.00752 0.0 0 +M V30 2 C 23.9004 -8.50692 0.0 0 +M V30 3 C 23.0348 -8.00612 0.0 0 +M V30 4 Cl 22.1684 -8.50552 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-2-1-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-2-1-expected.rdf new file mode 100644 index 0000000000..dd9e16c8fc --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-1-2-1-expected.rdf @@ -0,0 +1,204 @@ +$RDFILE 1 +$DATM 11/06/24 14:46 +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +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 0.254202 -2.40647 0.0 0 +M V30 2 C 1.12064 -2.90569 0.0 0 +M V30 3 O 1.98626 -2.40507 0.0 0 +M V30 4 C 1.12144 -3.90571 0.0 0 +M V30 5 C 1.98766 -4.40513 0.0 0 +M V30 6 C 1.98846 -5.40517 0.0 0 +M V30 7 C 2.85489 -5.90438 0.0 0 +M V30 8 C 3.72072 -5.40377 0.0 0 +M V30 9 O 4.58694 -5.90318 0.0 0 +M V30 10 C 4.58774 -6.90322 0.0 0 +M V30 11 C 5.45417 -7.40243 0.0 0 +M V30 12 O 6.31979 -6.90182 0.0 0 +M V30 13 C 5.45497 -8.40247 0.0 0 +M V30 14 Cl 6.32139 -8.90187 0.0 0 +M V30 15 C 3.71991 -4.40373 0.0 0 +M V30 16 C 2.85349 -3.90452 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 -1.90768 -11.4616 0.0 0 +M V30 2 C -1.04206 -11.9622 0.0 0 +M V30 3 C -1.04286 -12.9623 0.0 0 +M V30 4 N -0.175551 -11.463 0.0 0 +M V30 5 C 0.690062 -11.9636 0.0 0 +M V30 6 C 1.55647 -11.4644 0.0 0 +M V30 7 O 1.55727 -10.4644 0.0 0 +M V30 8 C 2.42219 -11.965 0.0 0 +M V30 9 O 3.2886 -11.4658 0.0 0 +M V30 10 C 4.15421 -11.9664 0.0 0 +M V30 11 C 4.15341 -12.9665 0.0 0 +M V30 12 C 5.01912 -13.4671 0.0 0 +M V30 13 C 5.88553 -12.9679 0.0 0 +M V30 14 C 6.75115 -13.4685 0.0 0 +M V30 15 C 7.61766 -12.9693 0.0 0 +M V30 16 N 8.48327 -13.4699 0.0 0 +M V30 17 O 7.61846 -11.9692 0.0 0 +M V30 18 C 5.88634 -11.9678 0.0 0 +M V30 19 C 5.02072 -11.4672 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 16.4555 -9.80893 0.0 0 +M V30 2 C 17.3219 -9.30972 0.0 0 +M V30 3 C 18.1875 -9.81033 0.0 0 +M V30 4 C 19.0539 -9.31093 0.0 0 +M V30 5 F 19.9196 -9.81173 0.0 0 +M V30 6 C 19.0547 -8.3109 0.0 0 +M V30 7 Br 19.9212 -7.8117 0.0 0 +M V30 8 C 18.1891 -7.8103 0.0 0 +M V30 9 C 17.3227 -8.3097 0.0 0 +M V30 10 F 16.4571 -7.8089 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- 1106241446 + +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 16.4555 -9.80893 0.0 0 +M V30 2 C 17.3219 -9.30972 0.0 0 +M V30 3 C 18.1875 -9.81033 0.0 0 +M V30 4 C 19.0539 -9.31093 0.0 0 +M V30 5 F 19.9196 -9.81173 0.0 0 +M V30 6 C 19.0547 -8.3109 0.0 0 +M V30 7 Br 19.9212 -7.8117 0.0 0 +M V30 8 C 18.1891 -7.8103 0.0 0 +M V30 9 C 17.3227 -8.3097 0.0 0 +M V30 10 F 16.4571 -7.8089 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 19.4875 -11.3756 0.0 0 +M V30 2 C 18.6211 -11.875 0.0 0 +M V30 3 C 17.7555 -11.3742 0.0 0 +M V30 4 Cl 16.8892 -11.8736 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 28.7325 -8.92669 0.0 0 +M V30 2 N 29.6058 -9.65494 0.0 0 +M V30 3 C 30.4527 -8.93559 0.0 0 +M V30 4 P 29.5858 -10.4985 0.0 0 +M V30 5 O 29.5858 -11.5082 0.0 0 +M V30 6 N 30.5818 -10.4775 0.0 0 +M V30 7 C 31.2387 -11.1032 0.0 0 +M V30 8 C 31.3077 -9.66137 0.0 0 +M V30 9 N 28.6219 -10.4824 0.0 0 +M V30 10 C 28.1146 -11.3712 0.0 0 +M V30 11 C 27.8934 -9.92869 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-2-1-2-1.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-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-2-1-expected.rdf new file mode 100644 index 0000000000..81af0dfb79 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-2-1-expected.rdf @@ -0,0 +1,183 @@ +$RDFILE 1 +$DATM 11/06/24 14:46 +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +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 -1.38145 -2.40645 0.0 0 +M V30 2 C -0.514951 -2.90567 0.0 0 +M V30 3 O 0.350646 -2.40505 0.0 0 +M V30 4 C -0.514151 -3.90569 0.0 0 +M V30 5 C 0.352046 -4.40511 0.0 0 +M V30 6 C 0.352846 -5.40515 0.0 0 +M V30 7 C 1.21926 -5.90436 0.0 0 +M V30 8 C 2.08509 -5.40375 0.0 0 +M V30 9 O 2.95131 -5.90316 0.0 0 +M V30 10 C 2.95211 -6.9032 0.0 0 +M V30 11 C 3.81854 -7.4024 0.0 0 +M V30 12 O 4.68417 -6.9018 0.0 0 +M V30 13 C 3.81934 -8.40239 0.0 0 +M V30 14 Cl 4.68578 -8.90189 0.0 0 +M V30 15 C 2.08429 -4.40371 0.0 0 +M V30 16 C 1.21786 -3.90449 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 -3.54329 -11.4616 0.0 0 +M V30 2 C -2.67765 -11.9623 0.0 0 +M V30 3 C -2.67845 -12.9623 0.0 0 +M V30 4 N -1.8112 -11.463 0.0 0 +M V30 5 C -0.945559 -11.9637 0.0 0 +M V30 6 C -0.0791147 -11.4644 0.0 0 +M V30 7 O -0.0783046 -10.4644 0.0 0 +M V30 8 C 0.78654 -11.9651 0.0 0 +M V30 9 O 1.65297 -11.4658 0.0 0 +M V30 10 C 2.51863 -11.9665 0.0 0 +M V30 11 C 2.51783 -12.9665 0.0 0 +M V30 12 C 3.38347 -13.4671 0.0 0 +M V30 13 C 4.24992 -12.9679 0.0 0 +M V30 14 C 5.11556 -13.4686 0.0 0 +M V30 15 C 5.98201 -12.9693 0.0 0 +M V30 16 N 6.84762 -13.47 0.0 0 +M V30 17 O 5.98281 -11.9693 0.0 0 +M V30 18 C 4.25072 -11.9679 0.0 0 +M V30 19 C 3.38507 -11.4672 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 14.8198 -9.80893 0.0 0 +M V30 2 C 15.6863 -9.30973 0.0 0 +M V30 3 C 16.5519 -9.81033 0.0 0 +M V30 4 C 17.4183 -9.31092 0.0 0 +M V30 5 F 18.2839 -9.81173 0.0 0 +M V30 6 C 17.4191 -8.31091 0.0 0 +M V30 7 Br 18.2855 -7.81171 0.0 0 +M V30 8 C 16.5535 -7.81031 0.0 0 +M V30 9 C 15.6871 -8.30971 0.0 0 +M V30 10 F 14.8214 -7.80891 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 +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 4 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 21.5088 -8.56132 0.0 0 +M V30 2 C 20.6425 -9.06072 0.0 0 +M V30 3 C 19.7769 -8.55992 0.0 0 +M V30 4 Cl 18.9105 -9.05932 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 2 1 2 3 +M V30 3 1 3 4 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 33.4257 -8.11272 0.0 0 +M V30 2 C 32.4749 -7.80292 0.0 0 +M V30 3 F 33.2187 -7.13434 0.0 0 +M V30 4 F 31.8062 -7.05934 0.0 0 +M V30 5 C 32.1651 -8.75372 0.0 0 +M V30 6 N 32.7523 -9.56311 0.0 0 +M V30 7 N 32.1639 -10.3717 0.0 0 +M V30 8 C 31.213 -10.0619 0.0 0 +M V30 9 C 30.3466 -10.5613 0.0 0 +M V30 10 N 29.4811 -10.0605 0.0 0 +M V30 11 C 29.4819 -9.06051 0.0 0 +M V30 12 C 30.3482 -8.56132 0.0 0 +M V30 13 N 31.2138 -9.06191 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 1 2 4 +M V30 4 1 2 5 +M V30 5 4 5 6 +M V30 6 4 6 7 +M V30 7 4 7 8 +M V30 8 4 8 9 +M V30 9 4 9 10 +M V30 10 4 10 11 +M V30 11 4 11 12 +M V30 12 4 12 13 +M V30 13 4 13 5 +M V30 14 4 13 8 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-2-1.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-2-1.rdf new file mode 100644 index 0000000000..2eaf62f41f --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-2-1.rdf @@ -0,0 +1,222 @@ +$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-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-2-3-1-expected.rdf new file mode 100644 index 0000000000..c453c49ef3 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-2-3-1-expected.rdf @@ -0,0 +1,207 @@ +$RDFILE 1 +$DATM 11/06/24 14:46 +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 14 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -1.35669 -2.39681 0.0 0 +M V30 2 C -0.490263 -2.89604 0.0 0 +M V30 3 O 0.375369 -2.39541 0.0 0 +M V30 4 C -0.489463 -3.89607 0.0 0 +M V30 5 C 0.376779 -4.39549 0.0 0 +M V30 6 C 0.377569 -5.39553 0.0 0 +M V30 7 C 1.24401 -5.89476 0.0 0 +M V30 8 C 2.10984 -5.39413 0.0 0 +M V30 9 O 2.97608 -5.89356 0.0 0 +M V30 10 C 2.97688 -6.89357 0.0 0 +M V30 11 C 3.84331 -7.39277 0.0 0 +M V30 12 O 4.70895 -6.89217 0.0 0 +M V30 13 C 2.10904 -4.39409 0.0 0 +M V30 14 C 1.24261 -3.89487 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 -3.51935 -9.95252 0.0 0 +M V30 2 C -2.65364 -10.4531 0.0 0 +M V30 3 C -2.65443 -11.4532 0.0 0 +M V30 4 N -1.78722 -9.95392 0.0 0 +M V30 5 C -0.92161 -10.4545 0.0 0 +M V30 6 C -0.0550967 -9.95532 0.0 0 +M V30 7 O -0.0542968 -8.95527 0.0 0 +M V30 8 C 0.810514 -10.4559 0.0 0 +M V30 9 O 1.67693 -9.95672 0.0 0 +M V30 10 C 2.54264 -10.4573 0.0 0 +M V30 11 C 2.54184 -11.4574 0.0 0 +M V30 12 C 3.40745 -11.9581 0.0 0 +M V30 13 C 4.27387 -11.4588 0.0 0 +M V30 14 C 5.13958 -11.9595 0.0 0 +M V30 15 C 6.00599 -11.4602 0.0 0 +M V30 16 N 6.8716 -11.9609 0.0 0 +M V30 17 O 6.00679 -10.4601 0.0 0 +M V30 18 C 4.27466 -10.4587 0.0 0 +M V30 19 C 3.40905 -9.95812 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 14.8438 -8.67471 0.0 0 +M V30 2 C 15.7102 -8.17541 0.0 0 +M V30 3 C 16.5758 -8.67611 0.0 0 +M V30 4 C 17.4423 -8.17661 0.0 0 +M V30 5 F 18.3079 -8.67751 0.0 0 +M V30 6 C 17.4431 -7.17666 0.0 0 +M V30 7 Br 18.3095 -6.67745 0.0 0 +M V30 8 C 16.5774 -6.67605 0.0 0 +M V30 9 C 15.711 -7.17546 0.0 0 +M V30 10 F 14.8454 -6.67465 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- 1106241446 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 4 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 21.5328 -7.42709 0.0 0 +M V30 2 C 20.6664 -7.92647 0.0 0 +M V30 3 C 19.8008 -7.42569 0.0 0 +M V30 4 Cl 18.9345 -7.92507 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 20.1606 -11.2934 0.0 0 +M V30 2 C 19.2098 -10.9836 0.0 0 +M V30 3 F 19.9536 -10.315 0.0 0 +M V30 4 F 18.5412 -10.24 0.0 0 +M V30 5 C 18.9 -11.9344 0.0 0 +M V30 6 N 19.4872 -12.7439 0.0 0 +M V30 7 N 18.8988 -13.5525 0.0 0 +M V30 8 C 17.9481 -13.2427 0.0 0 +M V30 9 C 17.0816 -13.7421 0.0 0 +M V30 10 N 16.216 -13.2413 0.0 0 +M V30 11 C 16.2168 -12.2412 0.0 0 +M V30 12 C 17.0832 -11.742 0.0 0 +M V30 13 N 17.9488 -12.2426 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 30.344 -8.5428 0.0 0 +M V30 2 N 31.2174 -9.27106 0.0 0 +M V30 3 C 32.0643 -8.5517 0.0 0 +M V30 4 P 31.1973 -10.1147 0.0 0 +M V30 5 O 31.1973 -11.1243 0.0 0 +M V30 6 N 32.1934 -10.0937 0.0 0 +M V30 7 C 32.8502 -10.7193 0.0 0 +M V30 8 C 32.9193 -9.27748 0.0 0 +M V30 9 N 30.2335 -10.0985 0.0 0 +M V30 10 C 29.7262 -10.9873 0.0 0 +M V30 11 C 29.505 -9.54482 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-2-2-3-1.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-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-3-1-expected.rdf new file mode 100644 index 0000000000..4cdba61dcc --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-3-1-expected.rdf @@ -0,0 +1,203 @@ +$RDFILE 1 +$DATM 11/06/24 14:46 +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 4 2 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 4 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 18.5974 -8.56131 0.0 0 +M V30 2 C 17.7311 -9.0607 0.0 0 +M V30 3 C 16.8655 -8.55991 0.0 0 +M V30 4 Cl 15.9991 -9.0593 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 16 16 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -4.29281 -2.40648 0.0 0 +M V30 2 C -3.42641 -2.90569 0.0 0 +M V30 3 O -2.56076 -2.40508 0.0 0 +M V30 4 C -3.42561 -3.90572 0.0 0 +M V30 5 C -2.55936 -4.40517 0.0 0 +M V30 6 C -2.55856 -5.40517 0.0 0 +M V30 7 C -1.69213 -5.90437 0.0 0 +M V30 8 C -0.826299 -5.40377 0.0 0 +M V30 9 O 0.039929 -5.90317 0.0 0 +M V30 10 C 0.0407385 -6.90327 0.0 0 +M V30 11 C 0.907156 -7.40246 0.0 0 +M V30 12 O 1.77279 -6.90187 0.0 0 +M V30 13 C 0.907967 -8.40246 0.0 0 +M V30 14 Cl 1.77439 -8.90186 0.0 0 +M V30 15 C -0.827099 -4.40377 0.0 0 +M V30 16 C -1.69353 -3.90452 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 -6.45465 -11.4616 0.0 0 +M V30 2 C -5.58901 -11.9622 0.0 0 +M V30 3 C -5.58981 -12.9623 0.0 0 +M V30 4 N -4.72257 -11.463 0.0 0 +M V30 5 C -3.85693 -11.9636 0.0 0 +M V30 6 C -2.99049 -11.4644 0.0 0 +M V30 7 O -2.98969 -10.4644 0.0 0 +M V30 8 C -2.12485 -11.965 0.0 0 +M V30 9 O -1.25841 -11.4658 0.0 0 +M V30 10 C -0.392775 -11.9664 0.0 0 +M V30 11 C -0.393565 -12.9665 0.0 0 +M V30 12 C 0.472074 -13.4671 0.0 0 +M V30 13 C 1.3385 -12.9679 0.0 0 +M V30 14 C 2.20411 -13.4685 0.0 0 +M V30 15 C 3.07062 -12.9693 0.0 0 +M V30 16 N 3.93623 -13.4699 0.0 0 +M V30 17 O 3.07142 -11.9692 0.0 0 +M V30 18 C 1.3393 -11.9678 0.0 0 +M V30 19 C 0.473674 -11.4672 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 23.1671 -8.11271 0.0 0 +M V30 2 C 22.2163 -7.80291 0.0 0 +M V30 3 F 22.9601 -7.13429 0.0 0 +M V30 4 F 21.5477 -7.05929 0.0 0 +M V30 5 C 21.9065 -8.75371 0.0 0 +M V30 6 N 22.4937 -9.56311 0.0 0 +M V30 7 N 21.9053 -10.3717 0.0 0 +M V30 8 C 20.9545 -10.0619 0.0 0 +M V30 9 C 20.088 -10.5613 0.0 0 +M V30 10 N 19.2224 -10.0605 0.0 0 +M V30 11 C 19.2232 -9.06051 0.0 0 +M V30 12 C 20.0896 -8.56131 0.0 0 +M V30 13 N 20.9553 -9.06191 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 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 11.9085 -9.80892 0.0 0 +M V30 2 C 12.7749 -9.30971 0.0 0 +M V30 3 C 13.6405 -9.81032 0.0 0 +M V30 4 C 14.5069 -9.31091 0.0 0 +M V30 5 F 15.3725 -9.81172 0.0 0 +M V30 6 C 14.5077 -8.3109 0.0 0 +M V30 7 Br 15.3741 -7.81169 0.0 0 +M V30 8 C 13.6421 -7.81029 0.0 0 +M V30 9 C 12.7757 -8.3097 0.0 0 +M V30 10 F 11.9101 -7.80889 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 12 12 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 31.1393 -7.81306 0.0 0 +M V30 2 C 32.0057 -8.31236 0.0 0 +M V30 3 C 32.8714 -7.81166 0.0 0 +M V30 4 C 33.7378 -8.31096 0.0 0 +M V30 5 C 34.6035 -7.81026 0.0 0 +M V30 6 C 35.4701 -8.30956 0.0 0 +M V30 7 F 36.3355 -7.80886 0.0 0 +M V30 8 C 35.4709 -9.30975 0.0 0 +M V30 9 F 36.3371 -9.80895 0.0 0 +M V30 10 C 34.6051 -9.81015 0.0 0 +M V30 11 C 33.7386 -9.31095 0.0 0 +M V30 12 F 32.873 -9.81175 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-2-3-1.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-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-3-4-1-expected.rdf new file mode 100644 index 0000000000..c214e566cd --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-2-3-4-1-expected.rdf @@ -0,0 +1,234 @@ +$RDFILE 1 +$DATM 11/06/24 14:46 +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 5 2 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 4 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 19.248 -7.6146 0.0 0 +M V30 2 C 18.3816 -8.11398 0.0 0 +M V30 3 C 17.516 -7.6132 0.0 0 +M V30 4 Cl 16.6496 -8.11259 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 16 16 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -3.64228 -1.45976 0.0 0 +M V30 2 C -2.77584 -1.95898 0.0 0 +M V30 3 O -1.91022 -1.45836 0.0 0 +M V30 4 C -2.77504 -2.959 0.0 0 +M V30 5 C -1.90882 -3.45842 0.0 0 +M V30 6 C -1.90802 -4.45845 0.0 0 +M V30 7 C -1.04159 -4.95766 0.0 0 +M V30 8 C -0.175765 -4.45705 0.0 0 +M V30 9 O 0.690461 -4.95646 0.0 0 +M V30 10 C 0.691261 -5.9565 0.0 0 +M V30 11 C 1.55769 -6.45572 0.0 0 +M V30 12 O 2.42331 -5.9551 0.0 0 +M V30 13 C 1.55849 -7.45575 0.0 0 +M V30 14 Cl 2.42491 -7.95515 0.0 0 +M V30 15 C -0.176565 -3.45702 0.0 0 +M V30 16 C -1.04299 -2.9578 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 -5.80416 -10.5149 0.0 0 +M V30 2 C -4.9385 -11.0155 0.0 0 +M V30 3 C -4.93931 -12.0156 0.0 0 +M V30 4 N -4.07206 -10.5163 0.0 0 +M V30 5 C -3.20642 -11.0169 0.0 0 +M V30 6 C -2.33998 -10.5177 0.0 0 +M V30 7 O -2.33918 -9.51765 0.0 0 +M V30 8 C -1.4743 -11.0183 0.0 0 +M V30 9 O -0.607884 -10.5191 0.0 0 +M V30 10 C 0.257729 -11.0197 0.0 0 +M V30 11 C 0.256928 -12.0198 0.0 0 +M V30 12 C 1.12264 -12.5204 0.0 0 +M V30 13 C 1.98905 -12.0212 0.0 0 +M V30 14 C 2.85466 -12.5218 0.0 0 +M V30 15 C 3.72108 -12.0226 0.0 0 +M V30 16 N 4.58679 -12.5232 0.0 0 +M V30 17 O 3.72188 -11.0225 0.0 0 +M V30 18 C 1.98985 -11.0211 0.0 0 +M V30 19 C 1.12424 -10.5205 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 23.8176 -7.16599 0.0 0 +M V30 2 C 22.8668 -6.85618 0.0 0 +M V30 3 F 23.6106 -6.18758 0.0 0 +M V30 4 F 22.1982 -6.11258 0.0 0 +M V30 5 C 22.557 -7.80699 0.0 0 +M V30 6 N 23.1442 -8.6164 0.0 0 +M V30 7 N 22.5558 -9.425 0.0 0 +M V30 8 C 21.605 -9.1152 0.0 0 +M V30 9 C 20.7386 -9.6146 0.0 0 +M V30 10 N 19.873 -9.1138 0.0 0 +M V30 11 C 19.8738 -8.11379 0.0 0 +M V30 12 C 20.7402 -7.61459 0.0 0 +M V30 13 N 21.6058 -8.11519 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 20.1606 -12.2305 0.0 0 +M V30 2 C 19.2098 -11.9207 0.0 0 +M V30 3 F 19.9536 -11.2521 0.0 0 +M V30 4 F 18.5412 -11.1771 0.0 0 +M V30 5 C 18.9 -12.8715 0.0 0 +M V30 6 N 19.4872 -13.6809 0.0 0 +M V30 7 N 18.8988 -14.4895 0.0 0 +M V30 8 C 17.948 -14.1797 0.0 0 +M V30 9 C 17.0816 -14.6791 0.0 0 +M V30 10 N 16.216 -14.1783 0.0 0 +M V30 11 C 16.2168 -13.1783 0.0 0 +M V30 12 C 17.0832 -12.6791 0.0 0 +M V30 13 N 17.9488 -13.1797 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 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 12.559 -8.86223 0.0 0 +M V30 2 C 13.4254 -8.36303 0.0 0 +M V30 3 C 14.291 -8.86363 0.0 0 +M V30 4 C 15.1574 -8.36423 0.0 0 +M V30 5 F 16.023 -8.86502 0.0 0 +M V30 6 C 15.1582 -7.36425 0.0 0 +M V30 7 Br 16.0246 -6.86496 0.0 0 +M V30 8 C 14.2926 -6.86356 0.0 0 +M V30 9 C 13.4262 -7.36305 0.0 0 +M V30 10 F 12.5606 -6.86216 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 11 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 32.6289 -9.10509 0.0 0 +M V30 2 N 33.5023 -9.83336 0.0 0 +M V30 3 C 34.3491 -9.11398 0.0 0 +M V30 4 P 33.4822 -10.6769 0.0 0 +M V30 5 O 33.4822 -11.6866 0.0 0 +M V30 6 N 34.4783 -10.6559 0.0 0 +M V30 7 C 35.1351 -11.2816 0.0 0 +M V30 8 C 35.2042 -9.83976 0.0 0 +M V30 9 N 32.5184 -10.6608 0.0 0 +M V30 10 C 32.011 -11.5496 0.0 0 +M V30 11 C 31.7898 -10.1071 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-2-3-4-1.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-3-1-1-atoms.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-3-1-1-atoms.rdf new file mode 100644 index 0000000000..dea9ac83ee --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-3-1-1-atoms.rdf @@ -0,0 +1,72 @@ +$RDFILE 1 +$DATM 10/28/24 11:42 +$RFMT +$RXN V3000 + + -INDIGO- 1028241142 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 H -168.581 -29.5421 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 P -168.581 -32.0421 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -168.581 -34.5421 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -155.825 -32.0421 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1028241142 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -155.825 -32.0421 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 1 0 0 0 0 +M V30 BEGIN ATOM +M V30 1 O -143.07 -32.0421 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-7-1-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-7-1-expected.rdf new file mode 100644 index 0000000000..82550bb14b --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-7-1-expected.rdf @@ -0,0 +1,818 @@ +$RDFILE 1 +$DATM 11/06/24 14:46 +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 17 7 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 13.9255 0.238934 0.0 0 +M V30 2 C 12.9747 0.548744 0.0 0 +M V30 3 F 13.7185 1.21735 0.0 0 +M V30 4 F 12.3061 1.29236 0.0 0 +M V30 5 C 12.6649 -0.402074 0.0 0 +M V30 6 N 13.2521 -1.21149 0.0 0 +M V30 7 N 12.6637 -2.0201 0.0 0 +M V30 8 C 11.7129 -1.7103 0.0 0 +M V30 9 N 11.7137 -0.710284 0.0 0 +M V30 10 C 10.8481 -0.209674 0.0 0 +M V30 11 C 9.98169 -0.708884 0.0 0 +M V30 12 N 9.98089 -1.7089 0.0 0 +M V30 13 C 10.8465 -2.20971 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 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 6.9038 -25.6988 0.0 0 +M V30 2 C 7.90377 -25.698 0.0 0 +M V30 3 C 8.40315 -24.8316 0.0 0 +M V30 4 N 8.40456 -26.5635 0.0 0 +M V30 5 C 9.40472 -26.5627 0.0 0 +M V30 6 N 9.9915 -25.7532 0.0 0 +M V30 7 C 10.9429 -26.0616 0.0 0 +M V30 8 C 11.8085 -25.561 0.0 0 +M V30 9 C 12.6749 -26.0602 0.0 0 +M V30 10 C 12.6757 -27.0601 0.0 0 +M V30 11 C 11.8101 -27.5607 0.0 0 +M V30 12 C 10.9437 -27.0615 0.0 0 +M V30 13 O 9.99271 -27.3715 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 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 F -12.9557 -10.8347 0.0 0 +M V30 2 C -12.0893 -10.3355 0.0 0 +M V30 3 C -11.2237 -10.8361 0.0 0 +M V30 4 C -10.3573 -10.3367 0.0 0 +M V30 5 F -9.49167 -10.8375 0.0 0 +M V30 6 C -10.3565 -9.33672 0.0 0 +M V30 7 Br -9.49007 -8.83751 0.0 0 +M V30 8 C -11.2221 -8.83611 0.0 0 +M V30 9 C -12.0885 -9.33552 0.0 0 +M V30 10 F -12.9541 -8.83471 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 12 12 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -11.6546 9.13407 0.0 0 +M V30 2 C -10.7888 9.63469 0.0 0 CFG=1 +M V30 3 C -10.7896 10.6347 0.0 0 +M V30 4 C -11.6562 11.1339 0.0 0 +M V30 5 C -11.657 12.1342 0.0 0 +M V30 6 C -12.5234 12.6334 0.0 0 +M V30 7 C -13.389 12.1328 0.0 0 +M V30 8 C -13.3882 11.1327 0.0 0 +M V30 9 C -12.5218 10.6335 0.0 0 +M V30 10 C -9.92243 9.13547 0.0 0 +M V30 11 O -9.05682 9.63609 0.0 0 +M V30 12 O -9.92163 8.13543 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 -11.2219 6.57293 0.0 0 +M V30 2 C -11.2225 5.57288 0.0 0 +M V30 3 O -10.3569 5.07226 0.0 0 +M V30 4 C -9.49041 5.57148 0.0 0 +M V30 5 Cl -9.98984 6.43792 0.0 0 +M V30 6 Cl -8.98979 6.43712 0.0 0 +M V30 7 Cl -8.62478 5.07086 0.0 0 +M V30 8 O -12.0889 5.07366 0.0 0 +M V30 9 C -12.9546 5.57428 0.0 0 +M V30 10 Cl -12.454 6.43992 0.0 0 +M V30 11 Cl -13.454 6.44073 0.0 0 +M V30 12 Cl -13.821 5.07506 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 BEGIN CTAB +M V30 COUNTS 14 15 0 0 0 +M V30 BEGIN ATOM +M V30 1 O -13.0736 -12.4 0.0 0 +M V30 2 C -12.4832 -13.2073 0.0 0 +M V30 3 N -12.789 -14.1593 0.0 0 +M V30 4 C -11.9782 -14.7443 0.0 0 CFG=1 +M V30 5 C -11.975 -15.7443 0.0 0 +M V30 6 C -11.1074 -16.2417 0.0 0 +M V30 7 C -11.1042 -17.2417 0.0 0 +M V30 8 C -10.2366 -17.7389 0.0 0 +M V30 9 C -9.37218 -17.2363 0.0 0 +M V30 10 C -9.37538 -16.2363 0.0 0 +M V30 11 C -10.243 -15.7389 0.0 0 +M V30 12 C -11.1712 -14.1539 0.0 0 +M V30 13 O -10.219 -14.4599 0.0 0 +M V30 14 O -11.4832 -13.2039 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 -13.8174 -21.3201 0.0 0 +M V30 2 C -12.9532 -20.8171 0.0 0 +M V30 3 O -12.9568 -19.817 0.0 0 +M V30 4 C -12.0854 -21.3139 0.0 0 +M V30 5 C -11.221 -20.8109 0.0 0 +M V30 6 C -10.3532 -21.3077 0.0 0 +M V30 7 C -9.48904 -20.8045 0.0 0 +M V30 8 C -9.49264 -19.8046 0.0 0 +M V30 9 O -8.62843 -19.3014 0.0 0 +M V30 10 C -10.3604 -19.3076 0.0 0 +M V30 11 C -11.2246 -19.8108 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 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 Cl -12.5225 -7.27081 0.0 0 +M V30 2 C -11.6561 -6.77142 0.0 0 +M V30 3 C -10.7906 -7.27221 0.0 0 +M V30 4 N -9.92408 -6.77282 0.0 0 +M V30 5 C -9.92328 -5.77282 0.0 0 +M V30 6 C -10.789 -5.27222 0.0 0 +M V30 7 N -11.6553 -5.77142 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 BEGIN CTAB +M V30 COUNTS 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -9.49083 -24.3832 0.0 0 +M V30 2 C -10.3565 -23.8826 0.0 0 +M V30 3 C -10.3557 -22.8826 0.0 0 +M V30 4 C -11.2229 -24.3818 0.0 0 +M V30 5 C -12.0885 -23.8812 0.0 0 +M V30 6 O -12.955 -24.3806 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 -10.3569 -26.4465 0.0 0 +M V30 2 C -11.2225 -25.9457 0.0 0 +M V30 3 I -12.0889 -26.4451 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 -9.49054 -29.5084 0.0 0 +M V30 2 C -10.3569 -29.009 0.0 0 +M V30 3 C -10.3577 -28.009 0.0 0 +M V30 4 N -11.2225 -29.5098 0.0 0 +M V30 5 C -12.0889 -29.0104 0.0 0 +M V30 6 S -12.9553 -28.511 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 BEGIN CTAB +M V30 COUNTS 12 12 0 0 0 +M V30 BEGIN ATOM +M V30 1 O -13.8218 0.538551 0.0 0 +M V30 2 C -12.9554 0.0393221 0.0 0 +M V30 3 C -12.0898 0.539952 0.0 0 +M V30 4 C -11.2233 0.0407228 0.0 0 +M V30 5 C -10.3577 0.541352 0.0 0 +M V30 6 C -9.49099 0.0421223 0.0 0 +M V30 7 F -8.62557 0.542751 0.0 0 +M V30 8 C -9.49019 -0.958097 0.0 0 +M V30 9 F -8.62397 -1.45731 0.0 0 +M V30 10 C -10.3561 -1.45851 0.0 0 +M V30 11 C -11.2225 -0.959298 0.0 0 +M V30 12 F -12.0882 -1.46011 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 17 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 14.5521 -0.958686 0.0 0 +M V30 2 C 15.4177 -1.45949 0.0 0 +M V30 3 C 15.4169 -2.45951 0.0 0 +M V30 4 Br 14.5505 -2.95872 0.0 0 +M V30 5 N 16.2841 -0.960086 0.0 0 +M V30 6 C 16.2849 0.03993 0.0 0 +M V30 7 C 17.1513 0.539138 0.0 0 +M V30 8 N 18.0169 0.0385293 0.0 0 +M V30 9 C 18.0161 -0.961486 0.0 0 +M V30 10 N 18.9672 -1.27129 0.0 0 +M V30 11 N 19.5552 -0.462678 0.0 0 +M V30 12 C 18.9683 0.346938 0.0 0 +M V30 13 C 19.278 1.29755 0.0 0 +M V30 14 F 20.2288 0.987745 0.0 0 +M V30 15 F 20.0218 1.96616 0.0 0 +M V30 16 F 18.6093 2.04136 0.0 0 +M V30 17 C 17.1497 -1.46069 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 5 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 14.9088 -5.52137 0.0 0 +M V30 2 C 14.9108 -6.52143 0.0 0 +M V30 3 O 15.7778 -7.01966 0.0 0 +M V30 4 C 14.0457 -7.02306 0.0 0 +M V30 5 Br 13.1787 -6.52483 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 7 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 11.763 -11.8292 0.0 0 +M V30 2 C 11.7608 -12.829 0.0 0 +M V30 3 O 10.8938 -13.3274 0.0 0 +M V30 4 C 12.6258 -13.3308 0.0 0 +M V30 5 F 12.1242 -14.1958 0.0 0 +M V30 6 F 13.1242 -14.1978 0.0 0 +M V30 7 F 13.493 -12.8326 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 15.1064 -16.6894 0.0 0 +M V30 2 C 15.9721 -17.19 0.0 0 +M V30 3 C 16.8385 -16.6908 0.0 0 +M V30 4 C 17.7041 -17.1914 0.0 0 +M V30 5 C 17.7033 -18.1914 0.0 0 +M V30 6 C 16.8369 -18.6908 0.0 0 +M V30 7 C 15.9713 -18.19 0.0 0 +M V30 8 N 15.1048 -18.6894 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 28 30 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 20.215 -28.7034 0.0 0 +M V30 2 C 21.0824 -28.2058 0.0 0 +M V30 3 C 21.947 -28.7082 0.0 0 +M V30 4 N 21.0852 -27.2058 0.0 0 +M V30 5 C 20.2206 -26.7034 0.0 0 +M V30 6 C 19.3532 -27.201 0.0 0 +M V30 7 O 19.3504 -28.201 0.0 0 +M V30 8 C 18.4886 -26.6986 0.0 0 +M V30 9 O 17.621 -27.1962 0.0 0 +M V30 10 C 16.7566 -26.6938 0.0 0 +M V30 11 C 16.7591 -25.6938 0.0 0 +M V30 12 C 15.8946 -25.1914 0.0 0 +M V30 13 C 15.0271 -25.689 0.0 0 +M V30 14 C 14.1625 -25.1866 0.0 0 +M V30 15 C 14.1653 -24.1865 0.0 0 +M V30 16 N 13.3007 -23.6841 0.0 0 +M V30 17 O 15.0327 -23.6889 0.0 0 +M V30 18 C 15.0245 -26.689 0.0 0 +M V30 19 C 15.889 -27.1914 0.0 0 +M V30 20 C 21.9528 -26.7082 0.0 0 +M V30 21 N 22.865 -27.1178 0.0 0 +M V30 22 C 23.5362 -26.3764 0.0 0 +M V30 23 C 24.536 -26.379 0.0 0 +M V30 24 C 25.0386 -25.5146 0.0 0 +M V30 25 C 24.541 -24.6469 0.0 0 +M V30 26 C 23.541 -24.6443 0.0 0 +M V30 27 C 23.0386 -25.509 0.0 0 +M V30 28 O 22.0598 -25.714 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 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 12.5537 -5.57461 0.0 0 +M V30 2 C 11.6029 -5.26482 0.0 0 +M V30 3 F 12.3467 -4.59622 0.0 0 +M V30 4 F 10.9342 -4.52122 0.0 0 +M V30 5 C 11.293 -6.21561 0.0 0 +M V30 6 N 11.8803 -7.02502 0.0 0 +M V30 7 N 11.2918 -7.83362 0.0 0 +M V30 8 C 10.341 -7.52382 0.0 0 +M V30 9 C 9.47464 -8.02322 0.0 0 +M V30 10 N 8.60906 -7.52242 0.0 0 +M V30 11 C 8.60986 -6.52242 0.0 0 +M V30 12 C 9.47624 -6.02322 0.0 0 +M V30 13 N 10.3418 -6.52382 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 16 16 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 11.014 -17.9391 0.0 0 +M V30 2 C 11.8805 -17.4399 0.0 0 +M V30 3 O 12.7479 -15.9404 0.0 0 +M V30 4 N 14.4798 -15.9418 0.0 0 +M V30 5 C 13.6135 -16.4411 0.0 0 +M V30 6 C 13.6126 -17.4411 0.0 0 +M V30 7 C 12.7463 -17.9405 0.0 0 +M V30 8 C 12.7454 -18.9406 0.0 0 +M V30 9 C 11.8789 -19.4398 0.0 0 +M V30 10 C 11.0132 -18.9392 0.0 0 +M V30 11 O 10.147 -19.4384 0.0 0 +M V30 12 C 9.28129 -18.9378 0.0 0 +M V30 13 C 8.41488 -19.437 0.0 0 +M V30 14 C 6.68277 -19.4358 0.0 0 +M V30 15 C 7.54918 -18.9364 0.0 0 +M V30 16 C 7.55007 -17.9363 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 12 12 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 4.15808 0.538563 0.0 0 +M V30 2 C 5.0245 0.0393435 0.0 0 +M V30 3 C 5.89011 0.539964 0.0 0 +M V30 4 C 6.75653 0.040743 0.0 0 +M V30 5 C 7.62215 0.541364 0.0 0 +M V30 6 C 8.48887 0.0421437 0.0 0 +M V30 7 F 9.35429 0.542764 0.0 0 +M V30 8 C 8.48967 -0.958097 0.0 0 +M V30 9 F 9.35589 -1.45732 0.0 0 +M V30 10 C 7.62375 -1.45852 0.0 0 +M V30 11 C 6.75733 -0.959298 0.0 0 +M V30 12 F 5.89171 -1.46012 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 14 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 6.27879 -24.4479 0.0 0 +M V30 2 C 5.41239 -24.9472 0.0 0 +M V30 3 O 4.54678 -24.4465 0.0 0 +M V30 4 C 5.41159 -25.9472 0.0 0 +M V30 5 C 4.54518 -26.4466 0.0 0 +M V30 6 C 4.54439 -27.4466 0.0 0 +M V30 7 C 3.67798 -27.9458 0.0 0 +M V30 8 C 2.81227 -27.4452 0.0 0 +M V30 9 O 1.94587 -27.9446 0.0 0 +M V30 10 C 1.08026 -27.4438 0.0 0 +M V30 11 C 0.213855 -27.9432 0.0 0 +M V30 12 O -0.651749 -27.4424 0.0 0 +M V30 13 C 2.81307 -26.4452 0.0 0 +M V30 14 C 3.67958 -25.946 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 39 42 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 39.146 -10.0483 0.0 0 +M V30 2 C 40.013 -10.5465 0.0 0 CFG=1 +M V30 3 C 40.015 -11.5465 0.0 0 +M V30 4 C 39.15 -12.0482 0.0 0 +M V30 5 C 38.2829 -11.5499 0.0 0 +M V30 6 C 37.4179 -12.0518 0.0 0 +M V30 7 C 37.4197 -13.0518 0.0 0 +M V30 8 C 38.2869 -13.55 0.0 0 +M V30 9 C 39.152 -13.0482 0.0 0 +M V30 10 C 40.878 -10.0447 0.0 0 +M V30 11 O 41.745 -10.5431 0.0 0 +M V30 12 N 40.876 -9.0449 0.0 0 +M V30 13 C 40.009 -8.54649 0.0 0 CFG=1 +M V30 14 C 39.144 -9.0483 0.0 0 +M V30 15 C 38.2767 -8.54989 0.0 0 +M V30 16 O 38.2747 -7.55007 0.0 0 +M V30 17 N 37.4119 -9.0517 0.0 0 +M V30 18 C 36.5447 -8.55329 0.0 0 +M V30 19 C 35.6799 -9.0553 0.0 0 +M V30 20 N 35.6817 -10.0551 0.0 0 +M V30 21 C 36.5487 -10.5533 0.0 0 +M V30 22 N 36.3429 -11.5321 0.0 0 +M V30 23 N 35.3487 -11.6384 0.0 0 +M V30 24 C 34.9399 -10.7257 0.0 0 +M V30 25 C 33.9615 -10.5197 0.0 0 +M V30 26 F 33.7555 -11.4983 0.0 0 +M V30 27 F 33.0108 -10.8307 0.0 0 +M V30 28 F 33.6505 -9.56931 0.0 0 +M V30 29 C 37.4137 -10.0517 0.0 0 +M V30 30 C 40.007 -7.54647 0.0 0 +M V30 31 C 40.8718 -7.04487 0.0 0 +M V30 32 C 40.87 -6.04485 0.0 0 +M V30 33 C 41.7348 -5.54304 0.0 0 +M V30 34 F 41.7328 -4.54302 0.0 0 +M V30 35 C 42.602 -6.04125 0.0 0 +M V30 36 F 43.467 -5.53964 0.0 0 +M V30 37 C 42.6038 -7.04127 0.0 0 +M V30 38 C 41.739 -7.54307 0.0 0 +M V30 39 F 41.741 -8.54309 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 BEGIN CTAB +M V30 COUNTS 28 30 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 10.2218 8.10305 0.0 0 +M V30 2 C 11.0874 7.60246 0.0 0 CFG=1 +M V30 3 C 11.9539 8.10185 0.0 0 +M V30 4 C 11.9546 9.10185 0.0 0 +M V30 5 O 11.089 9.60245 0.0 0 +M V30 6 N 12.8211 9.60105 0.0 0 +M V30 7 C 12.8219 10.6011 0.0 0 +M V30 8 C 13.6883 11.1002 0.0 0 +M V30 9 N 14.5539 10.5996 0.0 0 +M V30 10 C 14.5531 9.59965 0.0 0 +M V30 11 N 15.5041 9.28985 0.0 0 +M V30 12 N 16.0923 10.0984 0.0 0 +M V30 13 C 15.5053 10.908 0.0 0 +M V30 14 C 15.8149 11.8586 0.0 0 +M V30 15 F 16.7657 11.5488 0.0 0 +M V30 16 F 16.5587 12.5272 0.0 0 +M V30 17 F 15.1463 12.6024 0.0 0 +M V30 18 C 13.6867 9.10045 0.0 0 +M V30 19 C 11.0868 6.60246 0.0 0 +M V30 20 C 10.2205 6.10326 0.0 0 +M V30 21 C 10.2196 5.10306 0.0 0 +M V30 22 C 9.35327 4.60386 0.0 0 +M V30 23 F 9.35237 3.60386 0.0 0 +M V30 24 C 8.48737 5.10446 0.0 0 +M V30 25 F 7.62117 4.60526 0.0 0 +M V30 26 C 8.48827 6.10466 0.0 0 +M V30 27 C 9.35477 6.60366 0.0 0 +M V30 28 F 9.35537 7.60386 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 4 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 13.4926 -9.58713 0.0 0 +M V30 2 C 12.6262 -10.0865 0.0 0 +M V30 3 C 11.7606 -9.58573 0.0 0 +M V30 4 Cl 10.8943 -10.0851 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-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-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-12-expected.rdf new file mode 100644 index 0000000000..90fc9f1a25 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-12-expected.rdf @@ -0,0 +1,1404 @@ +$RDFILE 1 +$DATM 11/06/24 14:46 +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +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 -27.4704 12.3277 0.0 0 +M V30 2 C -26.9703 11.4617 0.0 0 +M V30 3 C -26.9703 13.1937 0.0 0 +M V30 4 C -25.9703 11.4617 0.0 0 +M V30 5 C -25.4703 12.3277 0.0 0 +M V30 6 C -25.9703 13.1937 0.0 0 +M V30 7 C -25.4703 14.0598 0.0 0 +M V30 8 C -25.4703 10.5957 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 -28.2028 7.5338 0.0 0 +M V30 2 N -27.3368 8.0334 0.0 0 +M V30 3 C -27.3368 9.0332 0.0 0 +M V30 4 P -26.4703 7.5335 0.0 0 +M V30 5 N -25.6038 8.0334 0.0 0 +M V30 6 C -24.7379 7.5338 0.0 0 +M V30 7 C -25.6038 9.0332 0.0 0 +M V30 8 N -26.4682 6.53321 0.0 0 +M V30 9 C -25.6016 6.03441 0.0 0 +M V30 10 C -27.3333 6.03171 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 -26.9063 1.46696 0.0 0 +M V30 2 C -26.9063 0.467571 0.0 0 +M V30 3 C -26.0396 -0.0330297 0.0 0 +M V30 4 C -25.1729 0.467571 0.0 0 +M V30 5 C -25.1729 1.46696 0.0 0 +M V30 6 C -26.0396 1.96756 0.0 0 +M V30 7 C -27.7712 1.96566 0.0 0 +M V30 8 C -28.6344 1.46696 0.0 0 +M V30 9 C -28.6344 0.467571 0.0 0 +M V30 10 C -27.7712 -0.0294296 0.0 0 +M V30 11 C -24.3062 1.96756 0.0 0 +M V30 12 C -24.3062 2.96866 0.0 0 +M V30 13 C -25.1729 3.46916 0.0 0 +M V30 14 C -26.0396 2.96866 0.0 0 +M V30 15 C -24.3062 -0.0330297 0.0 0 +M V30 16 H -27.7716 2.96566 0.0 0 +M V30 17 H -29.5005 1.96684 0.0 0 +M V30 18 H -29.5001 -0.0329498 0.0 0 +M V30 19 H -23.4402 1.46764 0.0 0 +M V30 20 H -23.4402 3.46862 0.0 0 +M V30 21 H -25.1729 4.46921 0.0 0 +M V30 22 H -26.9057 3.46861 0.0 0 +M V30 23 H -23.4402 0.466891 0.0 0 +M V30 24 C -26.0396 -1.03412 0.0 0 +M V30 25 C -25.1729 -1.53462 0.0 0 +M V30 26 C -24.3062 -1.03412 0.0 0 +M V30 27 H -27.7716 -1.02943 0.0 0 +M V30 28 H -26.9057 -1.53408 0.0 0 +M V30 29 H -25.1729 -2.53462 0.0 0 +M V30 30 H -23.4402 -1.53408 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 -27.3355 -4.59723 0.0 0 +M V30 2 C -25.6052 -4.59675 0.0 0 +M V30 3 C -26.4687 -4.09712 0.0 0 +M V30 4 C -25.6052 -5.59769 0.0 0 +M V30 5 C -27.3355 -5.60218 0.0 0 +M V30 6 C -26.4665 -6.09719 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 -26.4703 -7.65969 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 -26.4703 -9.22219 0.0 0 +M V30 2 C -25.9699 -10.7623 0.0 0 +M V30 3 C -25.6606 -9.81605 0.0 0 +M V30 4 C -26.9706 -10.7623 0.0 0 +M V30 5 C -27.28 -9.81605 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 -14.1689 0.917775 0.0 0 +M V30 2 C -15.035 0.417792 0.0 0 +M V30 3 O -14.1689 1.91773 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- 1106241446 + +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 -27.3364 -12.8248 0.0 0 +M V30 2 C -27.3364 -13.8248 0.0 0 +M V30 3 C -26.4703 -14.3248 0.0 0 +M V30 4 C -25.6043 -13.8248 0.0 0 +M V30 5 C -25.6043 -12.8248 0.0 0 +M V30 6 C -26.4703 -12.3248 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 -26.4703 -15.8873 0.0 0 +M V30 2 C -25.6614 -16.4751 0.0 0 +M V30 3 C -25.9703 -17.4262 0.0 0 +M V30 4 C -26.9703 -17.4262 0.0 0 +M V30 5 C -27.2793 -16.4751 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 -26.971 -19.8536 0.0 0 +M V30 2 C -25.9697 -19.8536 0.0 0 +M V30 3 C -26.4703 -18.9887 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 -25.9631 -22.4112 0.0 0 +M V30 2 C -25.9668 -21.4161 0.0 0 +M V30 3 C -26.975 -22.3983 0.0 0 +M V30 4 C -26.9775 -21.4161 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 -27.5659 -24.5912 0.0 0 +M V30 2 C -26.782 -23.9737 0.0 0 +M V30 3 C -25.8089 -24.1962 0.0 0 +M V30 4 C -25.3748 -25.092 0.0 0 +M V30 5 C -27.5604 -25.5984 0.0 0 +M V30 6 C -25.8082 -25.9991 0.0 0 +M V30 7 C -26.782 -26.2216 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 -27.677 -29.4919 0.0 0 +M V30 2 C -27.6768 -28.4894 0.0 0 +M V30 3 C -26.9716 -27.7842 0.0 0 +M V30 4 C -26.9714 -30.1973 0.0 0 +M V30 5 C -25.969 -30.1973 0.0 0 +M V30 6 C -25.2637 -29.4919 0.0 0 +M V30 7 C -25.2638 -28.4894 0.0 0 +M V30 8 C -25.969 -27.7841 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 -14.6019 -21.4077 0.0 0 +M V30 2 H -15.468 -21.9077 0.0 0 +M V30 3 O -13.7359 -21.9077 0.0 0 +M V30 4 O -14.6019 -20.4078 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 +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -14.6002 6.48054 0.0 0 +M V30 2 C -14.6002 5.48004 0.0 0 +M V30 3 C -15.467 4.97984 0.0 0 +M V30 4 C -15.467 3.97493 0.0 0 +M V30 5 C -14.5981 3.48023 0.0 0 +M V30 6 C -13.7368 3.97953 0.0 0 +M V30 7 C -13.7368 4.98034 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 2 3 +M V30 2 1 7 2 +M V30 3 2 6 7 +M V30 4 1 5 6 +M V30 5 2 4 5 +M V30 6 1 3 4 +M V30 7 1 2 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 3 2 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -14.1689 0.917775 0.0 0 +M V30 2 C -15.035 0.417792 0.0 0 +M V30 3 O -14.1689 1.91773 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 2 1 3 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 H -15.4671 -1.64479 0.0 0 +M V30 2 H -13.7368 -1.64431 0.0 0 +M V30 3 H -14.6003 -1.14471 0.0 0 +M V30 4 H -13.7368 -2.64523 0.0 0 +M V30 5 H -15.4671 -2.64972 0.0 0 +M V30 6 H -14.5981 -3.14471 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -4.04979 0.920287 0.0 0 +M V30 2 N -4.05349 1.91539 0.0 0 +M V30 3 N -5.0617 0.933207 0.0 0 +M V30 4 N -5.0642 1.91539 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -5.05764 3.47789 0.0 0 +M V30 2 N -4.05636 3.47789 0.0 0 +M V30 3 N -4.55696 4.34281 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -4.04979 0.920287 0.0 0 +M V30 2 N -4.05349 1.91539 0.0 0 +M V30 3 N -5.0617 0.933207 0.0 0 +M V30 4 N -5.0642 1.91539 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -5.65252 -1.25978 0.0 0 +M V30 2 N -4.86858 -0.642213 0.0 0 +M V30 3 N -3.89555 -0.864762 0.0 0 +M V30 4 N -3.46147 -1.76057 0.0 0 +M V30 5 N -5.64701 -2.26697 0.0 0 +M V30 6 N -3.89485 -2.6676 0.0 0 +M V30 7 N -4.86858 -2.89015 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 5 +M V30 3 1 5 7 +M V30 4 1 7 6 +M V30 5 1 6 4 +M V30 6 1 4 3 +M V30 7 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 9 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 N 6.35392 1.07208 0.0 0 +M V30 2 C 6.35392 2.0721 0.0 0 +M V30 3 C 5.48791 0.572078 0.0 0 +M V30 4 C 7.21993 0.572078 0.0 0 +M V30 5 C 4.62189 1.07208 0.0 0 +M V30 6 C 5.48791 -0.427937 0.0 0 +M V30 7 C 8.08594 1.07208 0.0 0 +M V30 8 C 7.21993 -0.427937 0.0 0 +M V30 9 C 5.48791 2.57211 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 1 3 +M V30 3 1 1 4 +M V30 4 1 3 5 +M V30 5 1 3 6 +M V30 6 1 4 7 +M V30 7 1 4 8 +M V30 8 1 2 9 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +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 5.48576 6.71612 0.0 0 +M V30 2 N 6.35917 5.98792 0.0 0 +M V30 3 C 7.20608 6.70722 0.0 0 +M V30 4 P 6.33907 5.14431 0.0 0 +M V30 5 O 6.33907 4.13461 0.0 0 +M V30 6 N 7.33518 5.16531 0.0 0 +M V30 7 C 7.99198 4.53961 0.0 0 +M V30 8 C 8.06108 5.98152 0.0 0 +M V30 9 N 5.37526 5.16041 0.0 0 +M V30 10 C 4.86796 4.27161 0.0 0 +M V30 11 C 4.64676 5.71411 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 6.35392 1.07208 0.0 0 +M V30 2 C 6.35392 2.0721 0.0 0 +M V30 3 C 5.48791 0.572078 0.0 0 +M V30 4 C 7.21993 0.572078 0.0 0 +M V30 5 C 4.62189 1.07208 0.0 0 +M V30 6 C 5.48791 -0.427937 0.0 0 +M V30 7 C 8.08594 1.07208 0.0 0 +M V30 8 C 7.21993 -0.427937 0.0 0 +M V30 9 C 5.48791 2.57211 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 5.48791 -2.49044 0.0 0 +M V30 2 O 5.48791 -3.49047 0.0 0 +M V30 3 O 6.35392 -3.99048 0.0 0 +M V30 4 O 7.21993 -3.49047 0.0 0 +M V30 5 O 7.21993 -2.49044 0.0 0 +M V30 6 O 6.35392 -1.99044 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 16.0582 0.716203 0.0 0 +M V30 2 S 16.0584 1.7187 0.0 0 +M V30 3 S 16.7636 2.42397 0.0 0 +M V30 4 S 16.7638 0.0108298 0.0 0 +M V30 5 S 17.7662 0.0108298 0.0 0 +M V30 6 S 18.4715 0.716203 0.0 0 +M V30 7 S 18.4714 1.7187 0.0 0 +M V30 8 S 17.7662 2.42407 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 +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 S 16.1693 5.61697 0.0 0 +M V30 2 S 16.9533 6.23457 0.0 0 +M V30 3 S 17.9263 6.01197 0.0 0 +M V30 4 S 18.3604 5.11617 0.0 0 +M V30 5 S 16.1749 4.60977 0.0 0 +M V30 6 S 17.927 4.20917 0.0 0 +M V30 7 S 16.9533 3.98657 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 5 +M V30 3 1 5 7 +M V30 4 1 7 6 +M V30 5 1 6 4 +M V30 6 1 4 3 +M V30 7 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 S 16.0582 0.716203 0.0 0 +M V30 2 S 16.0584 1.7187 0.0 0 +M V30 3 S 16.7636 2.42397 0.0 0 +M V30 4 S 16.7638 0.0108298 0.0 0 +M V30 5 S 17.7662 0.0108298 0.0 0 +M V30 6 S 18.4715 0.716203 0.0 0 +M V30 7 S 18.4714 1.7187 0.0 0 +M V30 8 S 17.7662 2.42407 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 4 +M V30 3 1 4 5 +M V30 4 1 5 6 +M V30 5 1 6 7 +M V30 6 1 7 8 +M V30 7 1 8 3 +M V30 8 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 S 16.3997 -2.05178 0.0 0 +M V30 2 S 18.13 -2.05129 0.0 0 +M V30 3 S 17.2665 -1.55167 0.0 0 +M V30 4 S 18.13 -3.05223 0.0 0 +M V30 5 S 16.3997 -3.05672 0.0 0 +M V30 6 S 17.2687 -3.55173 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 P 28.1576 0.781883 0.0 0 +M V30 2 P 28.1539 1.77699 0.0 0 +M V30 3 P 27.1457 0.794793 0.0 0 +M V30 4 P 27.1432 1.77699 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 S 17.2649 -16.7006 0.0 0 +M V30 2 S 17.7653 -18.2407 0.0 0 +M V30 3 S 18.0745 -17.2944 0.0 0 +M V30 4 S 16.7645 -18.2407 0.0 0 +M V30 5 S 16.4552 -17.2944 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 S 16.3988 -20.3032 0.0 0 +M V30 2 S 16.3988 -21.3032 0.0 0 +M V30 3 S 17.2648 -21.8032 0.0 0 +M V30 4 S 18.1308 -21.3032 0.0 0 +M V30 5 S 18.1308 -20.3032 0.0 0 +M V30 6 S 17.2648 -19.8032 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 S 17.2648 -23.3657 0.0 0 +M V30 2 S 18.0738 -23.9535 0.0 0 +M V30 3 S 17.7648 -24.9046 0.0 0 +M V30 4 S 16.7648 -24.9046 0.0 0 +M V30 5 S 16.4558 -23.9535 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 1 5 4 +M V30 3 1 4 3 +M V30 4 1 3 2 +M V30 5 1 2 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 P 26.7852 -20.303 0.0 0 +M V30 2 P 28.5155 -20.3025 0.0 0 +M V30 3 P 27.652 -19.8029 0.0 0 +M V30 4 P 28.5155 -21.3035 0.0 0 +M V30 5 P 26.7852 -21.308 0.0 0 +M V30 6 P 27.6542 -21.8029 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 P 27.1498 3.33949 0.0 0 +M V30 2 P 28.151 3.33949 0.0 0 +M V30 3 P 27.6504 4.20444 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 P 28.1576 0.781883 0.0 0 +M V30 2 P 28.1539 1.77699 0.0 0 +M V30 3 P 27.1457 0.794793 0.0 0 +M V30 4 P 27.1432 1.77699 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 P 26.5548 -1.3982 0.0 0 +M V30 2 P 27.3388 -0.780617 0.0 0 +M V30 3 P 28.3118 -1.00317 0.0 0 +M V30 4 P 28.7459 -1.89898 0.0 0 +M V30 5 P 26.5604 -2.40538 0.0 0 +M V30 6 P 28.3125 -2.80601 0.0 0 +M V30 7 P 27.3388 -3.02856 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 5 +M V30 3 1 5 7 +M V30 4 1 7 6 +M V30 5 1 6 4 +M V30 6 1 4 3 +M V30 7 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 38.0359 1.70312 0.0 0 +M V30 2 F 38.8449 1.11533 0.0 0 +M V30 3 F 38.5359 0.16425 0.0 0 +M V30 4 F 37.5359 0.16425 0.0 0 +M V30 5 F 37.2269 1.11533 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 1 5 4 +M V30 3 1 4 3 +M V30 4 1 3 2 +M V30 5 1 2 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 P 26.4437 -17.535 0.0 0 +M V30 2 P 26.4439 -16.5325 0.0 0 +M V30 3 P 27.149 -15.8272 0.0 0 +M V30 4 P 27.1492 -18.2404 0.0 0 +M V30 5 P 28.1516 -18.2404 0.0 0 +M V30 6 P 28.857 -17.535 0.0 0 +M V30 7 P 28.8569 -16.5325 0.0 0 +M V30 8 P 28.1516 -15.8271 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 4 +M V30 3 1 4 5 +M V30 4 1 5 6 +M V30 5 1 6 7 +M V30 6 1 7 8 +M V30 7 1 8 3 +M V30 8 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 P 26.7852 -20.303 0.0 0 +M V30 2 P 28.5155 -20.3025 0.0 0 +M V30 3 P 27.652 -19.8029 0.0 0 +M V30 4 P 28.5155 -21.3035 0.0 0 +M V30 5 P 26.7852 -21.308 0.0 0 +M V30 6 P 27.6542 -21.8029 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 P 27.6504 -23.3654 0.0 0 +M V30 2 P 28.1508 -24.9055 0.0 0 +M V30 3 P 28.46 -23.9592 0.0 0 +M V30 4 P 27.15 -24.9055 0.0 0 +M V30 5 P 26.8407 -23.9592 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 36.9404 -20.0782 0.0 0 +M V30 2 F 37.7244 -19.4607 0.0 0 +M V30 3 F 38.6974 -19.6832 0.0 0 +M V30 4 F 39.1315 -20.579 0.0 0 +M V30 5 F 36.946 -21.0854 0.0 0 +M V30 6 F 38.698 -21.4861 0.0 0 +M V30 7 F 37.7244 -21.7086 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 5 +M V30 3 1 5 7 +M V30 4 1 7 6 +M V30 5 1 6 4 +M V30 6 1 4 3 +M V30 7 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 37.1699 4.76564 0.0 0 +M V30 2 F 37.1699 3.76563 0.0 0 +M V30 3 F 38.0359 3.26562 0.0 0 +M V30 4 F 38.9019 3.76563 0.0 0 +M V30 5 F 38.9019 4.76564 0.0 0 +M V30 6 F 38.0359 5.26565 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 38.0359 1.70312 0.0 0 +M V30 2 F 38.8449 1.11533 0.0 0 +M V30 3 F 38.5359 0.16425 0.0 0 +M V30 4 F 37.5359 0.16425 0.0 0 +M V30 5 F 37.2269 1.11533 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 1 5 4 +M V30 3 1 4 3 +M V30 4 1 3 2 +M V30 5 1 2 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 37.5353 -2.26317 0.0 0 +M V30 2 F 38.5365 -2.26317 0.0 0 +M V30 3 F 38.0359 -1.39825 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 Cl 47.2148 1.71739 0.0 0 +M V30 2 Cl 48.9451 1.71787 0.0 0 +M V30 3 Cl 48.0816 2.2175 0.0 0 +M V30 4 Cl 48.9451 0.716928 0.0 0 +M V30 5 Cl 47.2148 0.712438 0.0 0 +M V30 6 Cl 48.0838 0.217429 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 38.5431 -17.8982 0.0 0 +M V30 2 F 38.5394 -16.9031 0.0 0 +M V30 3 F 37.5312 -17.8853 0.0 0 +M V30 4 F 37.5287 -16.9031 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 36.9404 -20.0782 0.0 0 +M V30 2 F 37.7244 -19.4607 0.0 0 +M V30 3 F 38.6974 -19.6832 0.0 0 +M V30 4 F 39.1315 -20.579 0.0 0 +M V30 5 F 36.946 -21.0854 0.0 0 +M V30 6 F 38.698 -21.4861 0.0 0 +M V30 7 F 37.7244 -21.7086 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 5 +M V30 3 1 5 7 +M V30 4 1 7 6 +M V30 5 1 6 4 +M V30 6 1 4 3 +M V30 7 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 F 36.8293 -24.979 0.0 0 +M V30 2 F 36.8295 -23.9765 0.0 0 +M V30 3 F 37.5347 -23.2712 0.0 0 +M V30 4 F 37.5349 -25.6844 0.0 0 +M V30 5 F 38.5373 -25.6844 0.0 0 +M V30 6 F 39.2425 -24.979 0.0 0 +M V30 7 F 39.2424 -23.9765 0.0 0 +M V30 8 F 38.5373 -23.2711 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 4 +M V30 3 1 4 5 +M V30 4 1 5 6 +M V30 5 1 6 7 +M V30 6 1 7 8 +M V30 7 1 8 3 +M V30 8 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 Cl 48.08 -20.1691 0.0 0 +M V30 2 Cl 48.5804 -21.7092 0.0 0 +M V30 3 Cl 48.8896 -20.7629 0.0 0 +M V30 4 Cl 47.5796 -21.7092 0.0 0 +M V30 5 Cl 47.2703 -20.7629 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 Cl 47.2148 1.71739 0.0 0 +M V30 2 Cl 48.9451 1.71787 0.0 0 +M V30 3 Cl 48.0816 2.2175 0.0 0 +M V30 4 Cl 48.9451 0.716928 0.0 0 +M V30 5 Cl 47.2148 0.712438 0.0 0 +M V30 6 Cl 48.0838 0.217429 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 Cl 48.08 -20.1691 0.0 0 +M V30 2 Cl 48.5804 -21.7092 0.0 0 +M V30 3 Cl 48.8896 -20.7629 0.0 0 +M V30 4 Cl 47.5796 -21.7092 0.0 0 +M V30 5 Cl 47.2703 -20.7629 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 10 10 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 57.9173 -9.86086 0.0 0 +M V30 2 C 57.0513 -10.3609 0.0 0 +M V30 3 C 58.7833 -10.3609 0.0 0 +M V30 4 C 57.0513 -11.3609 0.0 0 +M V30 5 C 57.9173 -11.8609 0.0 0 +M V30 6 C 58.7833 -11.3609 0.0 0 +M V30 7 C 57.9173 -8.86084 0.0 0 +M V30 8 F 57.9173 -7.86083 0.0 0 +M V30 9 F 56.9173 -8.86084 0.0 0 +M V30 10 F 58.9173 -8.86084 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 1 3 +M V30 3 2 2 4 +M V30 4 1 4 5 +M V30 5 2 5 6 +M V30 6 1 6 3 +M V30 7 1 1 7 +M V30 8 1 7 8 +M V30 9 1 7 9 +M V30 10 1 7 10 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 6.35392 -17.4053 0.0 0 +M V30 2 O 7.16291 -17.9931 0.0 0 +M V30 3 O 6.85391 -18.9442 0.0 0 +M V30 4 O 5.85393 -18.9442 0.0 0 +M V30 5 O 5.54493 -17.9931 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 1 5 4 +M V30 3 1 4 3 +M V30 4 1 3 2 +M V30 5 1 2 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 5.85327 -21.3716 0.0 0 +M V30 2 O 6.85457 -21.3716 0.0 0 +M V30 3 O 6.35397 -20.5067 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 6.86114 -23.9292 0.0 0 +M V30 2 O 6.85744 -22.9341 0.0 0 +M V30 3 O 5.84921 -23.9162 0.0 0 +M V30 4 O 5.84671 -22.9341 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 S 16.3988 -20.3032 0.0 0 +M V30 2 S 16.3988 -21.3032 0.0 0 +M V30 3 S 17.2648 -21.8032 0.0 0 +M V30 4 S 18.1308 -21.3032 0.0 0 +M V30 5 S 18.1308 -20.3032 0.0 0 +M V30 6 S 17.2648 -19.8032 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -3.35033 -16.8871 0.0 0 +M V30 2 N -3.35053 -17.8896 0.0 0 +M V30 3 N -4.0557 -18.5948 0.0 0 +M V30 4 N -4.0559 -16.1817 0.0 0 +M V30 5 N -5.05829 -16.1817 0.0 0 +M V30 6 N -5.76367 -16.8871 0.0 0 +M V30 7 N -5.76357 -17.8896 0.0 0 +M V30 8 N -5.05829 -18.5949 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 4 +M V30 3 1 4 5 +M V30 4 1 5 6 +M V30 5 1 6 7 +M V30 6 1 7 8 +M V30 7 1 8 3 +M V30 8 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -5.42213 -20.6575 0.0 0 +M V30 2 N -3.69186 -20.657 0.0 0 +M V30 3 N -4.55536 -20.1574 0.0 0 +M V30 4 N -3.69186 -21.658 0.0 0 +M V30 5 N -5.42213 -21.6625 0.0 0 +M V30 6 N -4.55318 -22.1575 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -4.55695 -23.72 0.0 0 +M V30 2 N -4.05655 -25.26 0.0 0 +M V30 3 N -3.7473 -24.3138 0.0 0 +M V30 4 N -5.05735 -25.26 0.0 0 +M V30 5 N -5.3667 -24.3138 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 5.85327 -21.3716 0.0 0 +M V30 2 O 6.85457 -21.3716 0.0 0 +M V30 3 O 6.35397 -20.5067 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 H -14.6019 -17.3052 0.0 0 +M V30 2 H -14.1015 -18.8453 0.0 0 +M V30 3 H -13.7922 -17.899 0.0 0 +M V30 4 H -15.1022 -18.8453 0.0 0 +M V30 5 H -15.4116 -17.899 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 4 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -14.6019 -21.4077 0.0 0 +M V30 2 H -15.468 -21.9077 0.0 0 +M V30 3 O -13.7359 -21.9077 0.0 0 +M V30 4 O -14.6019 -20.4078 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 1 3 +M V30 3 2 1 4 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 H -14.6019 -23.4702 0.0 0 +M V30 2 H -13.7929 -24.058 0.0 0 +M V30 3 H -14.1019 -25.0091 0.0 0 +M V30 4 H -15.1019 -25.0091 0.0 0 +M V30 5 H -15.4109 -24.058 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 1 5 4 +M V30 3 1 4 3 +M V30 4 1 3 2 +M V30 5 1 2 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 N -5.42213 -20.6575 0.0 0 +M V30 2 N -3.69186 -20.657 0.0 0 +M V30 3 N -4.55536 -20.1574 0.0 0 +M V30 4 N -3.69186 -21.658 0.0 0 +M V30 5 N -5.42213 -21.6625 0.0 0 +M V30 6 N -4.55318 -22.1575 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-12.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-12.rdf new file mode 100644 index 0000000000..14dc548674 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-12.rdf @@ -0,0 +1,1404 @@ +$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-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-5-expected.rdf new file mode 100644 index 0000000000..6208af8d59 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-5-expected.rdf @@ -0,0 +1,295 @@ +$RDFILE 1 +$DATM 11/06/24 14:46 +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 2 1 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -5.92695 -14.2331 0.0 0 +M V30 2 C -5.06094 -13.7331 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 1 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 3.77731 -13.4831 0.0 0 +M V30 2 C 3.77731 -14.4831 0.0 0 +M V30 3 C 4.64332 -14.9831 0.0 0 +M V30 4 C 5.50933 -14.4831 0.0 0 +M V30 5 C 5.50933 -13.4831 0.0 0 +M V30 6 C 4.64332 -12.9831 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 23.3337 -7.89056 0.0 0 +M V30 2 C 24.1177 -7.27296 0.0 0 +M V30 3 C 25.0907 -7.49556 0.0 0 +M V30 4 C 25.5247 -8.39135 0.0 0 +M V30 5 C 23.3387 -8.89775 0.0 0 +M V30 6 C 25.0907 -9.29835 0.0 0 +M V30 7 C 24.1177 -9.52095 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 5 +M V30 3 1 5 7 +M V30 4 1 7 6 +M V30 5 1 6 4 +M V30 6 1 4 3 +M V30 7 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 33.497 -8.89826 0.0 0 +M V30 2 C 33.497 -7.89575 0.0 0 +M V30 3 C 34.202 -7.19045 0.0 0 +M V30 4 C 34.202 -9.60356 0.0 0 +M V30 5 C 35.205 -9.60356 0.0 0 +M V30 6 C 35.91 -8.89826 0.0 0 +M V30 7 C 35.91 -7.89575 0.0 0 +M V30 8 C 35.205 -7.19035 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 4 +M V30 3 1 4 5 +M V30 4 1 5 6 +M V30 5 1 6 7 +M V30 6 1 7 8 +M V30 7 1 8 3 +M V30 8 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 14.354 -4.90932 0.0 0 +M V30 2 C 15.3551 -4.90932 0.0 0 +M V30 3 C 14.854 -4.04424 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 15.3615 -12.8146 0.0 0 +M V30 2 C 15.3585 -11.8196 0.0 0 +M V30 3 C 14.3496 -12.8016 0.0 0 +M V30 4 C 14.3476 -11.8196 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 23.3337 -7.89056 0.0 0 +M V30 2 C 24.1177 -7.27296 0.0 0 +M V30 3 C 25.0907 -7.49556 0.0 0 +M V30 4 C 25.5247 -8.39135 0.0 0 +M V30 5 C 23.3387 -8.89775 0.0 0 +M V30 6 C 25.0907 -9.29835 0.0 0 +M V30 7 C 24.1177 -9.52095 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 5 +M V30 3 1 5 7 +M V30 4 1 7 6 +M V30 5 1 6 4 +M V30 6 1 4 3 +M V30 7 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 5 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 6.37537 -1.15439 0.0 0 +M V30 2 C 5.50935 -1.6544 0.0 0 +M V30 3 C 4.64334 -1.15439 0.0 0 +M V30 4 C 3.77731 -1.6544 0.0 0 +M V30 5 C 2.91129 -1.15439 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 2 1 +M V30 2 2 3 2 +M V30 3 1 4 3 +M V30 4 1 5 4 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 3.77801 -3.7169 0.0 0 +M V30 2 C 5.50865 -3.7165 0.0 0 +M V30 3 C 4.64483 -3.21691 0.0 0 +M V30 4 C 5.50865 -4.71719 0.0 0 +M V30 5 C 3.77801 -4.72169 0.0 0 +M V30 6 C 4.64684 -5.21659 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 4.64382 -6.77909 0.0 0 +M V30 2 C 5.14384 -8.31924 0.0 0 +M V30 3 C 5.45286 -7.37291 0.0 0 +M V30 4 C 4.1428 -8.31924 0.0 0 +M V30 5 C 3.8338 -7.37291 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 14.354 -4.90932 0.0 0 +M V30 2 C 15.3551 -4.90932 0.0 0 +M V30 3 C 14.854 -4.04424 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 1106241446 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 4.64333 -9.88174 0.0 0 +M V30 2 C 5.45235 -10.4696 0.0 0 +M V30 3 C 5.14334 -11.4206 0.0 0 +M V30 4 C 4.14332 -11.4206 0.0 0 +M V30 5 C 3.83431 -10.4696 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 1 5 4 +M V30 3 1 4 3 +M V30 4 1 3 2 +M V30 5 1 2 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 3.77731 -13.4831 0.0 0 +M V30 2 C 3.77731 -14.4831 0.0 0 +M V30 3 C 4.64332 -14.9831 0.0 0 +M V30 4 C 5.50933 -14.4831 0.0 0 +M V30 5 C 5.50933 -13.4831 0.0 0 +M V30 6 C 4.64332 -12.9831 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 15.3615 -12.8146 0.0 0 +M V30 2 C 15.3585 -11.8196 0.0 0 +M V30 3 C 14.3496 -12.8016 0.0 0 +M V30 4 C 14.3476 -11.8196 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-5.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-5.rdf new file mode 100644 index 0000000000..aefaeee7bb --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-cascade-reaction-tails-5.rdf @@ -0,0 +1,295 @@ +$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-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 +$RXN V3000 + + -INDIGO- 0925241542 + +M V30 COUNTS 0 0 +M V30 BEGIN REACTANT +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x0-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x0-expected.rdf new file mode 100644 index 0000000000..d65c8dac69 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x0-expected.rdf @@ -0,0 +1,36 @@ +$RDFILE 1 +$DATM 11/05/24 14:27 +$RFMT +$RXN V3000 + + -INDIGO- 1105241427 + +M V30 COUNTS 1 0 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 11.2485 -6.84375 0.0 0 +M V30 2 C 12.1145 -7.34375 0.0 0 +M V30 3 C 10.3824 -7.34375 0.0 0 +M V30 4 C 12.1145 -8.34375 0.0 0 +M V30 5 C 11.2485 -8.84375 0.0 0 +M V30 6 C 10.3824 -8.34375 0.0 0 +M V30 7 C 9.51641 -8.84375 0.0 0 +M V30 8 C 12.9805 -8.84375 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 1 3 +M V30 3 2 2 4 +M V30 4 1 4 5 +M V30 5 2 5 6 +M V30 6 1 6 3 +M V30 7 1 6 7 +M V30 8 1 4 8 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x0.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x0.rdf new file mode 100644 index 0000000000..9131de6535 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x0.rdf @@ -0,0 +1,36 @@ +$RDFILE 1 +$DATM +$RFMT +$RXN V3000 + + -INDIGO- 0911241928 + +M V30 COUNTS 1 0 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 8 8 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 10.6225 -13.6924 0.0 0 +M V30 2 C 11.4885 -14.1924 0.0 0 +M V30 3 C 9.75643 -14.1924 0.0 0 +M V30 4 C 11.4885 -15.1924 0.0 0 +M V30 5 C 10.6225 -15.6924 0.0 0 +M V30 6 C 9.75643 -15.1924 0.0 0 +M V30 7 C 8.89043 -15.6924 0.0 0 +M V30 8 C 12.3545 -15.6924 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 2 1 3 +M V30 3 2 2 4 +M V30 4 1 4 5 +M V30 5 2 5 6 +M V30 6 1 6 3 +M V30 7 1 6 7 +M V30 8 1 4 8 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x1-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x1-expected.rdf new file mode 100644 index 0000000000..48b9c8b9b9 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x1-expected.rdf @@ -0,0 +1,87 @@ +$RDFILE 1 +$DATM 11/05/24 14:27 +$RFMT +$RXN V3000 + + -INDIGO- 1105241427 + +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 6.39342 -9.34377 0.0 0 +M V30 2 N 7.2594 -8.84368 0.0 0 +M V30 3 C 8.12548 -9.34377 0.0 0 +M V30 4 P 7.2594 -7.8437 0.0 0 +M V30 5 N 6.39342 -7.34371 0.0 0 +M V30 6 C 5.52744 -7.8437 0.0 0 +M V30 7 C 6.39342 -6.34373 0.0 0 +M V30 8 N 8.12548 -7.34371 0.0 0 +M V30 9 C 8.99153 -7.8437 0.0 0 +M V30 10 C 8.12548 -6.34373 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 19.9638 -7.5937 0.0 0 +M V30 2 C 19.9638 -8.59371 0.0 0 +M V30 3 C 19.9638 -6.59369 0.0 0 +M V30 4 C 19.0978 -9.09381 0.0 0 +M V30 5 C 20.8298 -9.09381 0.0 0 +M V30 6 C 18.9638 -7.5937 0.0 0 +M V30 7 C 18.4638 -6.72769 0.0 0 +M V30 8 C 17.4638 -6.72769 0.0 0 +M V30 9 C 18.4638 -8.4597 0.0 0 +M V30 10 C 17.4638 -8.4597 0.0 0 +M V30 11 C 16.9638 -7.5937 0.0 0 +M V30 12 C 20.9638 -7.5937 0.0 0 +M V30 13 C 21.4638 -8.4597 0.0 0 +M V30 14 C 22.4638 -8.4597 0.0 0 +M V30 15 C 21.4638 -6.72769 0.0 0 +M V30 16 C 22.4638 -6.72769 0.0 0 +M V30 17 C 22.9638 -7.5937 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-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-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x2-expected.rdf new file mode 100644 index 0000000000..96e9769291 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-1x2-expected.rdf @@ -0,0 +1,130 @@ +$RDFILE 1 +$DATM 11/05/24 14:27 +$RFMT +$RXN V3000 + + -INDIGO- 1105241427 + +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 3.43302 -8.68647 0.0 0 +M V30 2 C 2.56661 -8.18709 0.0 0 +M V30 3 C 2.56581 -7.18713 0.0 0 +M V30 4 N 1.70102 -8.68787 0.0 0 +M V30 5 C 0.834645 -8.18849 0.0 0 +M V30 6 S -0.0317432 -7.68911 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 11.4052 -7.44007 0.0 0 +M V30 2 C 12.4052 -7.43927 0.0 0 +M V30 3 C 12.9046 -6.57289 0.0 0 +M V30 4 N 12.906 -8.30484 0.0 0 +M V30 5 C 13.9063 -8.30404 0.0 0 +M V30 6 N 14.4931 -7.49446 0.0 0 +M V30 7 C 15.4444 -7.80285 0.0 0 +M V30 8 C 16.31 -7.30227 0.0 0 +M V30 9 C 17.1764 -7.80145 0.0 0 +M V30 10 C 17.1772 -8.80143 0.0 0 +M V30 11 C 16.3116 -9.30211 0.0 0 +M V30 12 C 15.4452 -8.80282 0.0 0 +M V30 13 O 14.4943 -9.11282 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 24.7165 -10.4447 0.0 0 +M V30 2 C 25.5839 -9.94713 0.0 0 +M V30 3 C 26.4485 -10.4495 0.0 0 +M V30 4 N 25.5867 -8.94714 0.0 0 +M V30 5 C 24.7221 -8.44474 0.0 0 +M V30 6 C 23.8547 -8.94234 0.0 0 +M V30 7 O 23.8519 -9.94233 0.0 0 +M V30 8 C 22.99 -8.43994 0.0 0 +M V30 9 O 22.1224 -8.93754 0.0 0 +M V30 10 C 21.258 -8.43514 0.0 0 +M V30 11 C 21.2606 -7.43516 0.0 0 +M V30 12 C 20.3961 -6.93276 0.0 0 +M V30 13 C 19.5287 -7.43036 0.0 0 +M V30 14 C 18.6641 -6.92796 0.0 0 +M V30 15 C 18.6669 -5.92787 0.0 0 +M V30 16 N 17.8022 -5.42548 0.0 0 +M V30 17 O 19.5343 -5.43028 0.0 0 +M V30 18 C 19.5261 -8.43034 0.0 0 +M V30 19 C 20.3905 -8.93274 0.0 0 +M V30 20 C 26.4543 -8.44954 0.0 0 +M V30 21 N 27.3665 -8.85914 0.0 0 +M V30 22 C 28.0378 -8.11775 0.0 0 +M V30 23 C 29.0375 -8.12035 0.0 0 +M V30 24 C 29.5401 -7.25596 0.0 0 +M V30 25 C 29.0425 -6.38827 0.0 0 +M V30 26 C 28.0426 -6.38567 0.0 0 +M V30 27 C 27.5401 -7.25036 0.0 0 +M V30 28 O 26.5613 -7.45536 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 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 diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-24x24-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-24x24-expected.rdf new file mode 100644 index 0000000000..470afe9329 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-24x24-expected.rdf @@ -0,0 +1,1837 @@ +$RDFILE 1 +$DATM 11/06/24 13:53 +$RFMT +$RXN V3000 + + -INDIGO- 1106241353 + +M V30 COUNTS 47 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 28 30 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 107.95 -10.7027 0.0 0 +M V30 2 C 108.817 -10.2051 0.0 0 +M V30 3 C 109.682 -10.7075 0.0 0 +M V30 4 N 108.82 -9.20512 0.0 0 +M V30 5 C 107.955 -8.70274 0.0 0 +M V30 6 C 107.088 -9.20032 0.0 0 +M V30 7 O 107.085 -10.2003 0.0 0 +M V30 8 C 106.223 -8.69792 0.0 0 +M V30 9 O 105.355 -9.19552 0.0 0 +M V30 10 C 104.491 -8.69312 0.0 0 +M V30 11 C 104.494 -7.69324 0.0 0 +M V30 12 C 103.629 -7.19086 0.0 0 +M V30 13 C 102.762 -7.68844 0.0 0 +M V30 14 C 101.897 -7.18606 0.0 0 +M V30 15 C 101.9 -6.18597 0.0 0 +M V30 16 N 101.035 -5.68358 0.0 0 +M V30 17 O 102.767 -5.68837 0.0 0 +M V30 18 C 102.759 -8.68834 0.0 0 +M V30 19 C 103.623 -9.19072 0.0 0 +M V30 20 C 109.687 -8.70752 0.0 0 +M V30 21 N 110.6 -9.11712 0.0 0 +M V30 22 C 111.271 -8.37574 0.0 0 +M V30 23 C 112.271 -8.37833 0.0 0 +M V30 24 C 112.773 -7.51405 0.0 0 +M V30 25 C 112.276 -6.64636 0.0 0 +M V30 26 C 111.276 -6.64376 0.0 0 +M V30 27 C 110.773 -7.50844 0.0 0 +M V30 28 O 109.794 -7.71344 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 94.6383 -7.69814 0.0 0 +M V30 2 C 95.6383 -7.69732 0.0 0 +M V30 3 C 96.1383 -6.83093 0.0 0 +M V30 4 N 96.1393 -8.56294 0.0 0 +M V30 5 C 97.1393 -8.56214 0.0 0 +M V30 6 N 97.7263 -7.75254 0.0 0 +M V30 7 C 98.6773 -8.06094 0.0 0 +M V30 8 C 99.5433 -7.56033 0.0 0 +M V30 9 C 100.409 -8.05954 0.0 0 +M V30 10 C 100.41 -9.05944 0.0 0 +M V30 11 C 99.5453 -9.56014 0.0 0 +M V30 12 C 98.6783 -9.06084 0.0 0 +M V30 13 O 97.7273 -9.37084 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 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 94.0133 -8.94448 0.0 0 +M V30 2 C 93.1473 -8.44512 0.0 0 +M V30 3 C 93.1463 -7.4452 0.0 0 +M V30 4 N 92.2814 -8.94588 0.0 0 +M V30 5 C 91.4154 -8.44652 0.0 0 +M V30 6 S 90.5484 -7.94716 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 BEGIN CTAB +M V30 COUNTS 28 30 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 85.1005 -10.7027 0.0 0 +M V30 2 C 85.9675 -10.2051 0.0 0 +M V30 3 C 86.8325 -10.7075 0.0 0 +M V30 4 N 85.9705 -9.20513 0.0 0 +M V30 5 C 85.1055 -8.70274 0.0 0 +M V30 6 C 84.2385 -9.20033 0.0 0 +M V30 7 O 84.2355 -10.2003 0.0 0 +M V30 8 C 83.3736 -8.69793 0.0 0 +M V30 9 O 82.5056 -9.19553 0.0 0 +M V30 10 C 81.6416 -8.69313 0.0 0 +M V30 11 C 81.6446 -7.69324 0.0 0 +M V30 12 C 80.7796 -7.19084 0.0 0 +M V30 13 C 79.9126 -7.68844 0.0 0 +M V30 14 C 79.0476 -7.18605 0.0 0 +M V30 15 C 79.0506 -6.18594 0.0 0 +M V30 16 N 78.1856 -5.68355 0.0 0 +M V30 17 O 79.9176 -5.68834 0.0 0 +M V30 18 C 79.9096 -8.68834 0.0 0 +M V30 19 C 80.7746 -9.19073 0.0 0 +M V30 20 C 86.8375 -8.70753 0.0 0 +M V30 21 N 87.7495 -9.11713 0.0 0 +M V30 22 C 88.4215 -8.37574 0.0 0 +M V30 23 C 89.4214 -8.37833 0.0 0 +M V30 24 C 89.9234 -7.51404 0.0 0 +M V30 25 C 89.4264 -6.64634 0.0 0 +M V30 26 C 88.4265 -6.64374 0.0 0 +M V30 27 C 87.9235 -7.50844 0.0 0 +M V30 28 O 86.9445 -7.71344 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 71.7886 -7.69814 0.0 0 +M V30 2 C 72.7886 -7.69732 0.0 0 +M V30 3 C 73.2886 -6.83093 0.0 0 +M V30 4 N 73.2896 -8.56294 0.0 0 +M V30 5 C 74.2896 -8.56214 0.0 0 +M V30 6 N 74.8766 -7.75254 0.0 0 +M V30 7 C 75.8276 -8.06094 0.0 0 +M V30 8 C 76.6936 -7.56033 0.0 0 +M V30 9 C 77.5596 -8.05954 0.0 0 +M V30 10 C 77.5606 -9.05944 0.0 0 +M V30 11 C 76.6956 -9.56014 0.0 0 +M V30 12 C 75.8286 -9.06084 0.0 0 +M V30 13 O 74.8776 -9.37084 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 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 71.1636 -8.94448 0.0 0 +M V30 2 C 70.2977 -8.44512 0.0 0 +M V30 3 C 70.2967 -7.4452 0.0 0 +M V30 4 N 69.4317 -8.94588 0.0 0 +M V30 5 C 68.5657 -8.44652 0.0 0 +M V30 6 S 67.6988 -7.94716 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 BEGIN CTAB +M V30 COUNTS 28 30 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 62.2509 -10.7027 0.0 0 +M V30 2 C 63.1178 -10.2051 0.0 0 +M V30 3 C 63.9828 -10.7075 0.0 0 +M V30 4 N 63.1208 -9.20513 0.0 0 +M V30 5 C 62.2559 -8.70274 0.0 0 +M V30 6 C 61.3889 -9.20033 0.0 0 +M V30 7 O 61.3859 -10.2003 0.0 0 +M V30 8 C 60.5239 -8.69793 0.0 0 +M V30 9 O 59.6559 -9.19553 0.0 0 +M V30 10 C 58.7919 -8.69313 0.0 0 +M V30 11 C 58.7949 -7.69324 0.0 0 +M V30 12 C 57.9299 -7.19084 0.0 0 +M V30 13 C 57.0629 -7.68844 0.0 0 +M V30 14 C 56.198 -7.18605 0.0 0 +M V30 15 C 56.201 -6.18594 0.0 0 +M V30 16 N 55.336 -5.68355 0.0 0 +M V30 17 O 57.068 -5.68834 0.0 0 +M V30 18 C 57.0599 -8.68834 0.0 0 +M V30 19 C 57.9239 -9.19073 0.0 0 +M V30 20 C 63.9878 -8.70753 0.0 0 +M V30 21 N 64.8998 -9.11713 0.0 0 +M V30 22 C 65.5718 -8.37574 0.0 0 +M V30 23 C 66.5718 -8.37833 0.0 0 +M V30 24 C 67.0738 -7.51404 0.0 0 +M V30 25 C 66.5768 -6.64634 0.0 0 +M V30 26 C 65.5768 -6.64374 0.0 0 +M V30 27 C 65.0738 -7.50844 0.0 0 +M V30 28 O 64.0948 -7.71344 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 48.939 -7.69814 0.0 0 +M V30 2 C 49.939 -7.69732 0.0 0 +M V30 3 C 50.439 -6.83093 0.0 0 +M V30 4 N 50.44 -8.56294 0.0 0 +M V30 5 C 51.44 -8.56214 0.0 0 +M V30 6 N 52.027 -7.75254 0.0 0 +M V30 7 C 52.978 -8.06094 0.0 0 +M V30 8 C 53.844 -7.56033 0.0 0 +M V30 9 C 54.71 -8.05954 0.0 0 +M V30 10 C 54.711 -9.05944 0.0 0 +M V30 11 C 53.846 -9.56014 0.0 0 +M V30 12 C 52.979 -9.06084 0.0 0 +M V30 13 O 52.028 -9.37084 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 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 48.314 -8.94448 0.0 0 +M V30 2 C 47.448 -8.44512 0.0 0 +M V30 3 C 47.447 -7.4452 0.0 0 +M V30 4 N 46.582 -8.94588 0.0 0 +M V30 5 C 45.7161 -8.44652 0.0 0 +M V30 6 S 44.8491 -7.94716 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 BEGIN CTAB +M V30 COUNTS 28 30 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 39.4 -10.7029 0.0 0 +M V30 2 C 40.268 -10.2052 0.0 0 +M V30 3 C 41.132 -10.7077 0.0 0 +M V30 4 N 40.27 -9.20518 0.0 0 +M V30 5 C 39.4059 -8.70276 0.0 0 +M V30 6 C 38.5379 -9.20039 0.0 0 +M V30 7 O 38.5349 -10.2004 0.0 0 +M V30 8 C 37.6739 -8.69796 0.0 0 +M V30 9 O 36.8059 -9.19559 0.0 0 +M V30 10 C 35.9419 -8.69316 0.0 0 +M V30 11 C 35.9438 -7.69321 0.0 0 +M V30 12 C 35.0798 -7.1908 0.0 0 +M V30 13 C 34.2118 -7.68841 0.0 0 +M V30 14 C 33.3478 -7.18599 0.0 0 +M V30 15 C 33.3498 -6.18585 0.0 0 +M V30 16 N 32.4857 -5.68342 0.0 0 +M V30 17 O 34.2178 -5.68822 0.0 0 +M V30 18 C 34.2098 -8.68836 0.0 0 +M V30 19 C 35.0738 -9.19078 0.0 0 +M V30 20 C 41.138 -8.70756 0.0 0 +M V30 21 N 42.05 -9.11718 0.0 0 +M V30 22 C 42.7211 -8.37575 0.0 0 +M V30 23 C 43.7211 -8.37835 0.0 0 +M V30 24 C 44.2241 -7.51401 0.0 0 +M V30 25 C 43.7261 -6.64627 0.0 0 +M V30 26 C 42.7261 -6.64367 0.0 0 +M V30 27 C 42.224 -7.50841 0.0 0 +M V30 28 O 41.245 -7.71342 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 26.0885 -7.69811 0.0 0 +M V30 2 C 27.0885 -7.69731 0.0 0 +M V30 3 C 27.5875 -6.83089 0.0 0 +M V30 4 N 27.5896 -8.56295 0.0 0 +M V30 5 C 28.5896 -8.56215 0.0 0 +M V30 6 N 29.1766 -7.75251 0.0 0 +M V30 7 C 30.1277 -8.06094 0.0 0 +M V30 8 C 30.9937 -7.56032 0.0 0 +M V30 9 C 31.8597 -8.05954 0.0 0 +M V30 10 C 31.8607 -9.05948 0.0 0 +M V30 11 C 30.9947 -9.56019 0.0 0 +M V30 12 C 30.1287 -9.06087 0.0 0 +M V30 13 O 29.1776 -9.37088 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 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 25.4635 -8.94448 0.0 0 +M V30 2 C 24.5965 -8.44512 0.0 0 +M V30 3 C 24.5955 -7.4452 0.0 0 +M V30 4 N 23.7316 -8.94588 0.0 0 +M V30 5 C 22.8646 -8.44652 0.0 0 +M V30 6 S 21.9986 -7.94716 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 BEGIN CTAB +M V30 COUNTS 28 30 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 16.5499 -10.7028 0.0 0 +M V30 2 C 17.4173 -10.2052 0.0 0 +M V30 3 C 18.282 -10.7076 0.0 0 +M V30 4 N 17.4201 -9.20516 0.0 0 +M V30 5 C 16.5555 -8.70274 0.0 0 +M V30 6 C 15.6881 -9.20035 0.0 0 +M V30 7 O 15.6853 -10.2004 0.0 0 +M V30 8 C 14.8234 -8.69794 0.0 0 +M V30 9 O 13.9558 -9.19555 0.0 0 +M V30 10 C 13.0915 -8.69314 0.0 0 +M V30 11 C 13.0941 -7.69323 0.0 0 +M V30 12 C 12.2295 -7.19083 0.0 0 +M V30 13 C 11.3621 -7.68843 0.0 0 +M V30 14 C 10.4975 -7.18602 0.0 0 +M V30 15 C 10.5003 -6.1859 0.0 0 +M V30 16 N 9.63549 -5.6835 0.0 0 +M V30 17 O 11.3677 -5.68829 0.0 0 +M V30 18 C 11.3595 -8.68834 0.0 0 +M V30 19 C 12.2239 -9.19075 0.0 0 +M V30 20 C 18.2878 -8.70754 0.0 0 +M V30 21 N 19.1999 -9.11716 0.0 0 +M V30 22 C 19.8716 -8.37574 0.0 0 +M V30 23 C 20.8706 -8.37834 0.0 0 +M V30 24 C 21.3736 -7.51403 0.0 0 +M V30 25 C 20.8756 -6.64631 0.0 0 +M V30 26 C 19.8756 -6.64371 0.0 0 +M V30 27 C 19.3735 -7.50843 0.0 0 +M V30 28 O 18.3948 -7.71343 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 3.23845 -7.69813 0.0 0 +M V30 2 C 4.23845 -7.69732 0.0 0 +M V30 3 C 4.73787 -6.83093 0.0 0 +M V30 4 N 4.73927 -8.56294 0.0 0 +M V30 5 C 5.73966 -8.56213 0.0 0 +M V30 6 N 6.32636 -7.75254 0.0 0 +M V30 7 C 7.27767 -8.06094 0.0 0 +M V30 8 C 8.14327 -7.56033 0.0 0 +M V30 9 C 9.00968 -8.05954 0.0 0 +M V30 10 C 9.01048 -9.05944 0.0 0 +M V30 11 C 8.14488 -9.56014 0.0 0 +M V30 12 C 7.27847 -9.06083 0.0 0 +M V30 13 O 6.32747 -9.37084 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 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 2.61345 -8.94452 0.0 0 +M V30 2 C 1.74704 -8.44513 0.0 0 +M V30 3 C 1.74625 -7.44516 0.0 0 +M V30 4 N 0.88133 -8.94592 0.0 0 +M V30 5 C 0.0150315 -8.44653 0.0 0 +M V30 6 S -0.851286 -7.94714 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 BEGIN CTAB +M V30 COUNTS 28 30 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -6.29998 -10.7028 0.0 0 +M V30 2 C -5.43258 -10.2052 0.0 0 +M V30 3 C -4.56788 -10.7076 0.0 0 +M V30 4 N -5.42968 -9.20515 0.0 0 +M V30 5 C -6.29438 -8.70274 0.0 0 +M V30 6 C -7.16178 -9.20035 0.0 0 +M V30 7 O -7.16458 -10.2004 0.0 0 +M V30 8 C -8.02648 -8.69794 0.0 0 +M V30 9 O -8.89408 -9.19555 0.0 0 +M V30 10 C -9.75838 -8.69314 0.0 0 +M V30 11 C -9.75577 -7.69323 0.0 0 +M V30 12 C -10.6204 -7.19083 0.0 0 +M V30 13 C -11.4878 -7.68843 0.0 0 +M V30 14 C -12.3524 -7.18602 0.0 0 +M V30 15 C -12.3496 -6.18591 0.0 0 +M V30 16 N -13.2144 -5.68351 0.0 0 +M V30 17 O -11.4822 -5.6883 0.0 0 +M V30 18 C -11.4904 -8.68834 0.0 0 +M V30 19 C -10.626 -9.19075 0.0 0 +M V30 20 C -4.56208 -8.70754 0.0 0 +M V30 21 N -3.64998 -9.11715 0.0 0 +M V30 22 C -2.97869 -8.37574 0.0 0 +M V30 23 C -1.97889 -8.37834 0.0 0 +M V30 24 C -1.47629 -7.51403 0.0 0 +M V30 25 C -1.97389 -6.64632 0.0 0 +M V30 26 C -2.97388 -6.64372 0.0 0 +M V30 27 C -3.47638 -7.50843 0.0 0 +M V30 28 O -4.45508 -7.71343 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -19.6114 -7.69813 0.0 0 +M V30 2 C -18.6114 -7.69732 0.0 0 +M V30 3 C -18.112 -6.83093 0.0 0 +M V30 4 N -18.1106 -8.56294 0.0 0 +M V30 5 C -17.1102 -8.56213 0.0 0 +M V30 6 N -16.5235 -7.75253 0.0 0 +M V30 7 C -15.5722 -8.06094 0.0 0 +M V30 8 C -14.7066 -7.56033 0.0 0 +M V30 9 C -13.8402 -8.05954 0.0 0 +M V30 10 C -13.8394 -9.05944 0.0 0 +M V30 11 C -14.7049 -9.56015 0.0 0 +M V30 12 C -15.5714 -9.06083 0.0 0 +M V30 13 O -16.5223 -9.37084 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 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -20.2364 -8.94452 0.0 0 +M V30 2 C -21.1028 -8.44513 0.0 0 +M V30 3 C -21.1036 -7.44516 0.0 0 +M V30 4 N -21.9685 -8.94592 0.0 0 +M V30 5 C -22.8348 -8.44653 0.0 0 +M V30 6 S -23.7012 -7.94714 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 BEGIN CTAB +M V30 COUNTS 28 30 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -29.1499 -10.7028 0.0 0 +M V30 2 C -28.2825 -10.2052 0.0 0 +M V30 3 C -27.4178 -10.7076 0.0 0 +M V30 4 N -28.2797 -9.20515 0.0 0 +M V30 5 C -29.1443 -8.70274 0.0 0 +M V30 6 C -30.0116 -9.20034 0.0 0 +M V30 7 O -30.0144 -10.2004 0.0 0 +M V30 8 C -30.8763 -8.69793 0.0 0 +M V30 9 O -31.7439 -9.19554 0.0 0 +M V30 10 C -32.6083 -8.69314 0.0 0 +M V30 11 C -32.6056 -7.69323 0.0 0 +M V30 12 C -33.4703 -7.19083 0.0 0 +M V30 13 C -34.3377 -7.68843 0.0 0 +M V30 14 C -35.2023 -7.18602 0.0 0 +M V30 15 C -35.1995 -6.18591 0.0 0 +M V30 16 N -36.0642 -5.68351 0.0 0 +M V30 17 O -34.3321 -5.6883 0.0 0 +M V30 18 C -34.3403 -8.68834 0.0 0 +M V30 19 C -33.4759 -9.19075 0.0 0 +M V30 20 C -27.412 -8.70754 0.0 0 +M V30 21 N -26.4999 -9.11715 0.0 0 +M V30 22 C -25.8286 -8.37574 0.0 0 +M V30 23 C -24.8288 -8.37833 0.0 0 +M V30 24 C -24.3262 -7.51403 0.0 0 +M V30 25 C -24.8238 -6.64632 0.0 0 +M V30 26 C -25.8238 -6.64372 0.0 0 +M V30 27 C -26.3263 -7.50843 0.0 0 +M V30 28 O -27.305 -7.71343 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -42.4612 -7.69813 0.0 0 +M V30 2 C -41.4612 -7.69733 0.0 0 +M V30 3 C -40.9618 -6.83094 0.0 0 +M V30 4 N -40.9604 -8.56294 0.0 0 +M V30 5 C -39.9601 -8.56213 0.0 0 +M V30 6 N -39.3734 -7.75254 0.0 0 +M V30 7 C -38.422 -8.06094 0.0 0 +M V30 8 C -37.5564 -7.56034 0.0 0 +M V30 9 C -36.69 -8.05954 0.0 0 +M V30 10 C -36.6892 -9.05944 0.0 0 +M V30 11 C -37.5548 -9.56014 0.0 0 +M V30 12 C -38.4212 -9.06083 0.0 0 +M V30 13 O -39.3722 -9.37084 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 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -43.0862 -8.94452 0.0 0 +M V30 2 C -43.9526 -8.44513 0.0 0 +M V30 3 C -43.9534 -7.44516 0.0 0 +M V30 4 N -44.8183 -8.94592 0.0 0 +M V30 5 C -45.6846 -8.44653 0.0 0 +M V30 6 S -46.5509 -7.94714 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 BEGIN CTAB +M V30 COUNTS 28 30 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -51.9996 -10.7028 0.0 0 +M V30 2 C -51.1322 -10.2052 0.0 0 +M V30 3 C -50.2676 -10.7076 0.0 0 +M V30 4 N -51.1294 -9.20515 0.0 0 +M V30 5 C -51.994 -8.70275 0.0 0 +M V30 6 C -52.8614 -9.20035 0.0 0 +M V30 7 O -52.8642 -10.2004 0.0 0 +M V30 8 C -53.7261 -8.69795 0.0 0 +M V30 9 O -54.5937 -9.19556 0.0 0 +M V30 10 C -55.458 -8.69315 0.0 0 +M V30 11 C -55.4554 -7.69324 0.0 0 +M V30 12 C -56.32 -7.19083 0.0 0 +M V30 13 C -57.1875 -7.68844 0.0 0 +M V30 14 C -58.0521 -7.18603 0.0 0 +M V30 15 C -58.0493 -6.18593 0.0 0 +M V30 16 N -58.914 -5.68352 0.0 0 +M V30 17 O -57.1819 -5.68832 0.0 0 +M V30 18 C -57.1901 -8.68835 0.0 0 +M V30 19 C -56.3257 -9.19075 0.0 0 +M V30 20 C -50.2618 -8.70755 0.0 0 +M V30 21 N -49.3497 -9.11715 0.0 0 +M V30 22 C -48.6784 -8.37574 0.0 0 +M V30 23 C -47.6786 -8.37835 0.0 0 +M V30 24 C -47.1759 -7.51403 0.0 0 +M V30 25 C -47.6735 -6.64632 0.0 0 +M V30 26 C -48.6736 -6.64372 0.0 0 +M V30 27 C -49.1761 -7.50844 0.0 0 +M V30 28 O -50.1548 -7.71344 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -65.311 -7.69813 0.0 0 +M V30 2 C -64.311 -7.69733 0.0 0 +M V30 3 C -63.8116 -6.83094 0.0 0 +M V30 4 N -63.8102 -8.56293 0.0 0 +M V30 5 C -62.8099 -8.56213 0.0 0 +M V30 6 N -62.2232 -7.75253 0.0 0 +M V30 7 C -61.2718 -8.06094 0.0 0 +M V30 8 C -60.4062 -7.56033 0.0 0 +M V30 9 C -59.5398 -8.05953 0.0 0 +M V30 10 C -59.539 -9.05943 0.0 0 +M V30 11 C -60.4046 -9.56013 0.0 0 +M V30 12 C -61.271 -9.06083 0.0 0 +M V30 13 O -62.222 -9.37083 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 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -81.0157 46.1603 0.0 0 +M V30 2 C -81.0157 42.6282 0.0 0 +M V30 3 C -79.1649 45.8339 0.0 0 +M V30 4 C -82.2238 44.7206 0.0 0 +M V30 5 C -81.581 42.9546 0.0 0 +M V30 6 C -79.7301 46.1603 0.0 0 +M V30 7 C -80.3729 45.3943 0.0 0 +M V30 8 C -80.3729 43.3943 0.0 0 +M V30 9 C -79.7301 42.6282 0.0 0 +M V30 10 C -78.5221 44.0679 0.0 0 +M V30 11 C -78.5221 44.7206 0.0 0 +M V30 12 C -79.5069 44.8943 0.0 0 +M V30 13 C -81.239 43.8943 0.0 0 +M V30 14 C -82.2238 44.0679 0.0 0 +M V30 15 C -81.239 44.8943 0.0 0 +M V30 16 C -81.581 45.8339 0.0 0 +M V30 17 C -79.1649 42.9546 0.0 0 +M V30 18 C -79.5069 43.8943 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 -81.2389 -57.9729 0.0 0 +M V30 2 N -80.3729 -57.4729 0.0 0 +M V30 3 C -79.5069 -57.9729 0.0 0 +M V30 4 P -80.3729 -56.4728 0.0 0 +M V30 5 N -81.2389 -55.9728 0.0 0 +M V30 6 C -82.105 -56.4728 0.0 0 +M V30 7 C -81.2389 -54.9728 0.0 0 +M V30 8 N -79.5069 -55.9728 0.0 0 +M V30 9 C -78.6409 -56.4728 0.0 0 +M V30 10 C -79.5069 -54.9728 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 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -81.0155 -49.8778 0.0 0 +M V30 2 C -81.0155 -53.4103 0.0 0 +M V30 3 C -79.1653 -50.2042 0.0 0 +M V30 4 C -82.2237 -51.3177 0.0 0 +M V30 5 C -81.5816 -53.0839 0.0 0 +M V30 6 C -79.7304 -49.8778 0.0 0 +M V30 7 C -80.3734 -50.6439 0.0 0 +M V30 8 C -80.3734 -52.6441 0.0 0 +M V30 9 C -79.7304 -53.4103 0.0 0 +M V30 10 C -78.5222 -51.9704 0.0 0 +M V30 11 C -78.5222 -51.3177 0.0 0 +M V30 12 C -79.5074 -51.1439 0.0 0 +M V30 13 C -81.2395 -52.1441 0.0 0 +M V30 14 C -82.2237 -51.9704 0.0 0 +M V30 15 C -81.2395 -51.1439 0.0 0 +M V30 16 C -81.5816 -50.2042 0.0 0 +M V30 17 C -79.1653 -53.0839 0.0 0 +M V30 18 C -79.5074 -52.1441 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 Si -80.373 -46.8153 0.0 0 +M V30 2 C -80.373 -47.8153 0.0 0 +M V30 3 C -80.373 -45.8153 0.0 0 +M V30 4 C -81.2389 -48.3153 0.0 0 +M V30 5 C -79.5069 -48.3153 0.0 0 +M V30 6 C -81.3729 -46.8153 0.0 0 +M V30 7 C -81.8729 -45.9493 0.0 0 +M V30 8 C -82.8729 -45.9493 0.0 0 +M V30 9 C -81.8729 -47.6814 0.0 0 +M V30 10 C -82.8729 -47.6814 0.0 0 +M V30 11 C -83.3729 -46.8153 0.0 0 +M V30 12 C -79.373 -46.8153 0.0 0 +M V30 13 C -78.873 -47.6814 0.0 0 +M V30 14 C -77.873 -47.6814 0.0 0 +M V30 15 C -78.873 -45.9493 0.0 0 +M V30 16 C -77.873 -45.9493 0.0 0 +M V30 17 C -77.373 -46.8153 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 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 10 9 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -81.2389 -44.2528 0.0 0 +M V30 2 N -80.3729 -43.7528 0.0 0 +M V30 3 C -79.5069 -44.2528 0.0 0 +M V30 4 P -80.3729 -42.7528 0.0 0 +M V30 5 N -81.2389 -42.2528 0.0 0 +M V30 6 C -82.105 -42.7528 0.0 0 +M V30 7 C -81.2389 -41.2528 0.0 0 +M V30 8 N -79.5069 -42.2528 0.0 0 +M V30 9 C -78.6409 -42.7528 0.0 0 +M V30 10 C -79.5069 -41.2528 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 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -81.0155 -36.1577 0.0 0 +M V30 2 C -81.0155 -39.6903 0.0 0 +M V30 3 C -79.1653 -36.4842 0.0 0 +M V30 4 C -82.2237 -37.5976 0.0 0 +M V30 5 C -81.5816 -39.3638 0.0 0 +M V30 6 C -79.7304 -36.1577 0.0 0 +M V30 7 C -80.3734 -36.9238 0.0 0 +M V30 8 C -80.3734 -38.9241 0.0 0 +M V30 9 C -79.7304 -39.6903 0.0 0 +M V30 10 C -78.5222 -38.2504 0.0 0 +M V30 11 C -78.5222 -37.5976 0.0 0 +M V30 12 C -79.5074 -37.4239 0.0 0 +M V30 13 C -81.2395 -38.424 0.0 0 +M V30 14 C -82.2237 -38.2504 0.0 0 +M V30 15 C -81.2395 -37.4239 0.0 0 +M V30 16 C -81.5816 -36.4842 0.0 0 +M V30 17 C -79.1653 -39.3638 0.0 0 +M V30 18 C -79.5074 -38.424 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 Si -80.3729 -33.0952 0.0 0 +M V30 2 C -80.3729 -34.0952 0.0 0 +M V30 3 C -80.3729 -32.0952 0.0 0 +M V30 4 C -81.2389 -34.5952 0.0 0 +M V30 5 C -79.5069 -34.5952 0.0 0 +M V30 6 C -81.3729 -33.0952 0.0 0 +M V30 7 C -81.8729 -32.2293 0.0 0 +M V30 8 C -82.8729 -32.2293 0.0 0 +M V30 9 C -81.8729 -33.9613 0.0 0 +M V30 10 C -82.8729 -33.9613 0.0 0 +M V30 11 C -83.3729 -33.0952 0.0 0 +M V30 12 C -79.3729 -33.0952 0.0 0 +M V30 13 C -78.8729 -33.9613 0.0 0 +M V30 14 C -77.873 -33.9613 0.0 0 +M V30 15 C -78.8729 -32.2293 0.0 0 +M V30 16 C -77.873 -32.2293 0.0 0 +M V30 17 C -77.373 -33.0952 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 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 10 9 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -81.239 -30.5328 0.0 0 +M V30 2 N -80.373 -30.0327 0.0 0 +M V30 3 C -79.5069 -30.5328 0.0 0 +M V30 4 P -80.373 -29.0327 0.0 0 +M V30 5 N -81.239 -28.5327 0.0 0 +M V30 6 C -82.105 -29.0327 0.0 0 +M V30 7 C -81.239 -27.5327 0.0 0 +M V30 8 N -79.5069 -28.5327 0.0 0 +M V30 9 C -78.6409 -29.0327 0.0 0 +M V30 10 C -79.5069 -27.5327 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 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -81.0155 -22.4377 0.0 0 +M V30 2 C -81.0155 -25.9702 0.0 0 +M V30 3 C -79.1653 -22.7641 0.0 0 +M V30 4 C -82.2237 -23.8776 0.0 0 +M V30 5 C -81.5816 -25.6438 0.0 0 +M V30 6 C -79.7304 -22.4377 0.0 0 +M V30 7 C -80.3734 -23.2038 0.0 0 +M V30 8 C -80.3734 -25.204 0.0 0 +M V30 9 C -79.7304 -25.9702 0.0 0 +M V30 10 C -78.5222 -24.5303 0.0 0 +M V30 11 C -78.5222 -23.8776 0.0 0 +M V30 12 C -79.5073 -23.7038 0.0 0 +M V30 13 C -81.2396 -24.704 0.0 0 +M V30 14 C -82.2237 -24.5303 0.0 0 +M V30 15 C -81.2396 -23.7038 0.0 0 +M V30 16 C -81.5816 -22.7641 0.0 0 +M V30 17 C -79.1653 -25.6438 0.0 0 +M V30 18 C -79.5073 -24.704 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 Si -80.3729 -19.3752 0.0 0 +M V30 2 C -80.3729 -20.3752 0.0 0 +M V30 3 C -80.3729 -18.3752 0.0 0 +M V30 4 C -81.2389 -20.8752 0.0 0 +M V30 5 C -79.507 -20.8752 0.0 0 +M V30 6 C -81.3729 -19.3752 0.0 0 +M V30 7 C -81.8729 -18.5092 0.0 0 +M V30 8 C -82.8729 -18.5092 0.0 0 +M V30 9 C -81.8729 -20.2413 0.0 0 +M V30 10 C -82.8729 -20.2413 0.0 0 +M V30 11 C -83.3729 -19.3752 0.0 0 +M V30 12 C -79.3729 -19.3752 0.0 0 +M V30 13 C -78.8729 -20.2413 0.0 0 +M V30 14 C -77.873 -20.2413 0.0 0 +M V30 15 C -78.8729 -18.5092 0.0 0 +M V30 16 C -77.873 -18.5092 0.0 0 +M V30 17 C -77.373 -19.3752 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 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 10 9 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -81.239 -16.8127 0.0 0 +M V30 2 N -80.3729 -16.3127 0.0 0 +M V30 3 C -79.5069 -16.8127 0.0 0 +M V30 4 P -80.3729 -15.3127 0.0 0 +M V30 5 N -81.239 -14.8127 0.0 0 +M V30 6 C -82.105 -15.3127 0.0 0 +M V30 7 C -81.239 -13.8126 0.0 0 +M V30 8 N -79.5069 -14.8127 0.0 0 +M V30 9 C -78.6409 -15.3127 0.0 0 +M V30 10 C -79.5069 -13.8126 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 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -81.0159 -8.71825 0.0 0 +M V30 2 C -81.0159 -12.2501 0.0 0 +M V30 3 C -79.165 -9.04463 0.0 0 +M V30 4 C -82.2238 -10.1579 0.0 0 +M V30 5 C -81.5809 -11.9238 0.0 0 +M V30 6 C -79.73 -8.71825 0.0 0 +M V30 7 C -80.3729 -9.4842 0.0 0 +M V30 8 C -80.3729 -11.4841 0.0 0 +M V30 9 C -79.73 -12.2501 0.0 0 +M V30 10 C -78.5221 -10.8105 0.0 0 +M V30 11 C -78.5221 -10.1579 0.0 0 +M V30 12 C -79.507 -9.98417 0.0 0 +M V30 13 C -81.2389 -10.9841 0.0 0 +M V30 14 C -82.2238 -10.8105 0.0 0 +M V30 15 C -81.2389 -9.98417 0.0 0 +M V30 16 C -81.5809 -9.04463 0.0 0 +M V30 17 C -79.165 -11.9238 0.0 0 +M V30 18 C -79.507 -10.9841 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 Si -80.3729 -5.65577 0.0 0 +M V30 2 C -80.3729 -6.65576 0.0 0 +M V30 3 C -80.3729 -4.65577 0.0 0 +M V30 4 C -81.2389 -7.15575 0.0 0 +M V30 5 C -79.507 -7.15575 0.0 0 +M V30 6 C -81.3729 -5.65577 0.0 0 +M V30 7 C -81.8729 -4.78977 0.0 0 +M V30 8 C -82.8729 -4.78977 0.0 0 +M V30 9 C -81.8729 -6.52185 0.0 0 +M V30 10 C -82.8729 -6.52185 0.0 0 +M V30 11 C -83.3729 -5.65577 0.0 0 +M V30 12 C -79.3729 -5.65577 0.0 0 +M V30 13 C -78.8729 -6.52185 0.0 0 +M V30 14 C -77.873 -6.52185 0.0 0 +M V30 15 C -78.8729 -4.78977 0.0 0 +M V30 16 C -77.873 -4.78977 0.0 0 +M V30 17 C -77.373 -5.65577 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 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 10 9 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -81.239 -3.09327 0.0 0 +M V30 2 N -80.373 -2.59326 0.0 0 +M V30 3 C -79.5069 -3.09327 0.0 0 +M V30 4 P -80.373 -1.59326 0.0 0 +M V30 5 N -81.239 -1.09324 0.0 0 +M V30 6 C -82.105 -1.59326 0.0 0 +M V30 7 C -81.239 -0.0932357 0.0 0 +M V30 8 N -79.5069 -1.09324 0.0 0 +M V30 9 C -78.6409 -1.59326 0.0 0 +M V30 10 C -79.5069 -0.0932357 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 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -81.0149 5.00141 0.0 0 +M V30 2 C -81.0149 1.46926 0.0 0 +M V30 3 C -79.1649 4.67501 0.0 0 +M V30 4 C -82.224 3.56169 0.0 0 +M V30 5 C -81.5809 1.79566 0.0 0 +M V30 6 C -79.7299 5.00141 0.0 0 +M V30 7 C -80.3729 4.23539 0.0 0 +M V30 8 C -80.3729 2.23537 0.0 0 +M V30 9 C -79.7299 1.46926 0.0 0 +M V30 10 C -78.5219 2.90898 0.0 0 +M V30 11 C -78.5219 3.56169 0.0 0 +M V30 12 C -79.5069 3.73539 0.0 0 +M V30 13 C -81.2389 2.73538 0.0 0 +M V30 14 C -82.224 2.90898 0.0 0 +M V30 15 C -81.2389 3.73539 0.0 0 +M V30 16 C -81.5809 4.67501 0.0 0 +M V30 17 C -79.1649 1.79566 0.0 0 +M V30 18 C -79.5069 2.73538 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 Si -80.3729 8.06389 0.0 0 +M V30 2 C -80.3729 7.0639 0.0 0 +M V30 3 C -80.3729 9.06389 0.0 0 +M V30 4 C -81.2389 6.56391 0.0 0 +M V30 5 C -79.507 6.56391 0.0 0 +M V30 6 C -81.3729 8.06389 0.0 0 +M V30 7 C -81.8729 8.92989 0.0 0 +M V30 8 C -82.8729 8.92989 0.0 0 +M V30 9 C -81.8729 7.19781 0.0 0 +M V30 10 C -82.8729 7.19781 0.0 0 +M V30 11 C -83.3729 8.06389 0.0 0 +M V30 12 C -79.3729 8.06389 0.0 0 +M V30 13 C -78.8729 7.19781 0.0 0 +M V30 14 C -77.8729 7.19781 0.0 0 +M V30 15 C -78.8729 8.92989 0.0 0 +M V30 16 C -77.8729 8.92989 0.0 0 +M V30 17 C -77.373 8.06389 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 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 10 9 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -81.239 10.6264 0.0 0 +M V30 2 N -80.373 11.1264 0.0 0 +M V30 3 C -79.5069 10.6264 0.0 0 +M V30 4 P -80.373 12.1264 0.0 0 +M V30 5 N -81.239 12.6264 0.0 0 +M V30 6 C -82.105 12.1264 0.0 0 +M V30 7 C -81.239 13.6264 0.0 0 +M V30 8 N -79.5069 12.6264 0.0 0 +M V30 9 C -78.6409 12.1264 0.0 0 +M V30 10 C -79.5069 13.6264 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 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -81.0149 18.7211 0.0 0 +M V30 2 C -81.0149 15.1889 0.0 0 +M V30 3 C -79.1649 18.3947 0.0 0 +M V30 4 C -82.224 17.2813 0.0 0 +M V30 5 C -81.5809 15.5153 0.0 0 +M V30 6 C -79.7299 18.7211 0.0 0 +M V30 7 C -80.3729 17.9551 0.0 0 +M V30 8 C -80.3729 15.955 0.0 0 +M V30 9 C -79.7299 15.1889 0.0 0 +M V30 10 C -78.5219 16.6286 0.0 0 +M V30 11 C -78.5219 17.2813 0.0 0 +M V30 12 C -79.5069 17.455 0.0 0 +M V30 13 C -81.2389 16.455 0.0 0 +M V30 14 C -82.224 16.6286 0.0 0 +M V30 15 C -81.2389 17.455 0.0 0 +M V30 16 C -81.5809 18.3947 0.0 0 +M V30 17 C -79.1649 15.5153 0.0 0 +M V30 18 C -79.5069 16.455 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 Si -80.3729 21.7835 0.0 0 +M V30 2 C -80.3729 20.7836 0.0 0 +M V30 3 C -80.3729 22.7835 0.0 0 +M V30 4 C -81.2389 20.2836 0.0 0 +M V30 5 C -79.507 20.2836 0.0 0 +M V30 6 C -81.3729 21.7835 0.0 0 +M V30 7 C -81.8729 22.6495 0.0 0 +M V30 8 C -82.8729 22.6495 0.0 0 +M V30 9 C -81.8729 20.9175 0.0 0 +M V30 10 C -82.8729 20.9175 0.0 0 +M V30 11 C -83.3729 21.7835 0.0 0 +M V30 12 C -79.3729 21.7835 0.0 0 +M V30 13 C -78.8729 20.9175 0.0 0 +M V30 14 C -77.873 20.9175 0.0 0 +M V30 15 C -78.8729 22.6495 0.0 0 +M V30 16 C -77.873 22.6495 0.0 0 +M V30 17 C -77.373 21.7835 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 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 10 9 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -81.239 24.346 0.0 0 +M V30 2 N -80.3729 24.8461 0.0 0 +M V30 3 C -79.5069 24.346 0.0 0 +M V30 4 P -80.3729 25.8461 0.0 0 +M V30 5 N -81.239 26.3461 0.0 0 +M V30 6 C -82.105 25.8461 0.0 0 +M V30 7 C -81.239 27.3461 0.0 0 +M V30 8 N -79.5069 26.3461 0.0 0 +M V30 9 C -78.6409 25.8461 0.0 0 +M V30 10 C -79.5069 27.3461 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 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -81.0149 32.4407 0.0 0 +M V30 2 C -81.0149 28.9086 0.0 0 +M V30 3 C -79.1649 32.1143 0.0 0 +M V30 4 C -82.224 31.001 0.0 0 +M V30 5 C -81.581 29.235 0.0 0 +M V30 6 C -79.7299 32.4407 0.0 0 +M V30 7 C -80.3729 31.6747 0.0 0 +M V30 8 C -80.3729 29.6747 0.0 0 +M V30 9 C -79.7299 28.9086 0.0 0 +M V30 10 C -78.5219 30.3483 0.0 0 +M V30 11 C -78.5219 31.001 0.0 0 +M V30 12 C -79.5069 31.1747 0.0 0 +M V30 13 C -81.239 30.1747 0.0 0 +M V30 14 C -82.224 30.3483 0.0 0 +M V30 15 C -81.239 31.1747 0.0 0 +M V30 16 C -81.581 32.1143 0.0 0 +M V30 17 C -79.1649 29.235 0.0 0 +M V30 18 C -79.5069 30.1747 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 Si -80.3729 35.5032 0.0 0 +M V30 2 C -80.3729 34.5032 0.0 0 +M V30 3 C -80.3729 36.5032 0.0 0 +M V30 4 C -81.2389 34.0032 0.0 0 +M V30 5 C -79.507 34.0032 0.0 0 +M V30 6 C -81.3729 35.5032 0.0 0 +M V30 7 C -81.8729 36.3692 0.0 0 +M V30 8 C -82.8729 36.3692 0.0 0 +M V30 9 C -81.8729 34.6371 0.0 0 +M V30 10 C -82.8729 34.6371 0.0 0 +M V30 11 C -83.3729 35.5032 0.0 0 +M V30 12 C -79.373 35.5032 0.0 0 +M V30 13 C -78.873 34.6371 0.0 0 +M V30 14 C -77.873 34.6371 0.0 0 +M V30 15 C -78.873 36.3692 0.0 0 +M V30 16 C -77.873 36.3692 0.0 0 +M V30 17 C -77.373 35.5032 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 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 10 9 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -81.239 38.0657 0.0 0 +M V30 2 N -80.3729 38.5657 0.0 0 +M V30 3 C -79.5069 38.0657 0.0 0 +M V30 4 P -80.3729 39.5657 0.0 0 +M V30 5 N -81.239 40.0657 0.0 0 +M V30 6 C -82.105 39.5657 0.0 0 +M V30 7 C -81.239 41.0657 0.0 0 +M V30 8 N -79.5069 40.0657 0.0 0 +M V30 9 C -78.6409 39.5657 0.0 0 +M V30 10 C -79.5069 41.0657 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 17 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 Si -80.3729 -60.5354 0.0 0 +M V30 2 C -80.3729 -61.5353 0.0 0 +M V30 3 C -80.3729 -59.5354 0.0 0 +M V30 4 C -81.2389 -62.0353 0.0 0 +M V30 5 C -79.507 -62.0353 0.0 0 +M V30 6 C -81.3729 -60.5354 0.0 0 +M V30 7 C -81.8729 -59.6694 0.0 0 +M V30 8 C -82.8729 -59.6694 0.0 0 +M V30 9 C -81.8729 -61.4014 0.0 0 +M V30 10 C -82.8729 -61.4014 0.0 0 +M V30 11 C -83.3729 -60.5354 0.0 0 +M V30 12 C -79.3729 -60.5354 0.0 0 +M V30 13 C -78.8729 -61.4014 0.0 0 +M V30 14 C -77.8729 -61.4014 0.0 0 +M V30 15 C -78.8729 -59.6694 0.0 0 +M V30 16 C -77.8729 -59.6694 0.0 0 +M V30 17 C -77.373 -60.5354 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 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -65.936 -8.94453 0.0 0 +M V30 2 C -66.8024 -8.44513 0.0 0 +M V30 3 C -66.8032 -7.44516 0.0 0 +M V30 4 N -67.6681 -8.94592 0.0 0 +M V30 5 C -68.5344 -8.44654 0.0 0 +M V30 6 S -69.4007 -7.94715 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 PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-24x24.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-24x24.rdf new file mode 100644 index 0000000000..c39bc2d98b --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-24x24.rdf @@ -0,0 +1,1837 @@ +$RDFILE 1 +$DATM 10/28/24 11:30 +$RFMT +$RXN V3000 + + -INDIGO- 1028241130 + +M V30 COUNTS 24 24 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -94.0997 -3.79056 0.0 0 +M V30 2 C -94.0997 -7.32268 0.0 0 +M V30 3 C -92.2489 -4.11696 0.0 0 +M V30 4 C -95.3078 -5.23027 0.0 0 +M V30 5 C -94.665 -6.99628 0.0 0 +M V30 6 C -92.8141 -3.79056 0.0 0 +M V30 7 C -93.4569 -4.55657 0.0 0 +M V30 8 C -93.4569 -6.55658 0.0 0 +M V30 9 C -92.8141 -7.32268 0.0 0 +M V30 10 C -91.6061 -5.88297 0.0 0 +M V30 11 C -91.6061 -5.23027 0.0 0 +M V30 12 C -92.5909 -5.05657 0.0 0 +M V30 13 C -94.323 -6.05657 0.0 0 +M V30 14 C -95.3078 -5.88297 0.0 0 +M V30 15 C -94.323 -5.05657 0.0 0 +M V30 16 C -94.665 -4.11696 0.0 0 +M V30 17 C -92.2489 -6.99628 0.0 0 +M V30 18 C -92.5909 -6.05657 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 -84.6355 -7.07266 0.0 0 +M V30 2 N -83.7694 -6.57267 0.0 0 +M V30 3 C -82.9034 -7.07266 0.0 0 +M V30 4 P -83.7694 -5.57267 0.0 0 +M V30 5 N -84.6355 -5.07267 0.0 0 +M V30 6 C -85.5015 -5.57267 0.0 0 +M V30 7 C -84.6355 -4.07268 0.0 0 +M V30 8 N -82.9034 -5.07267 0.0 0 +M V30 9 C -82.0374 -5.57267 0.0 0 +M V30 10 C -82.9034 -4.07268 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 17 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 Si -74.2694 -5.57267 0.0 0 +M V30 2 C -74.2694 -6.57266 0.0 0 +M V30 3 C -74.2694 -4.57267 0.0 0 +M V30 4 C -75.1354 -7.07265 0.0 0 +M V30 5 C -73.4035 -7.07265 0.0 0 +M V30 6 C -75.2694 -5.57267 0.0 0 +M V30 7 C -75.7694 -4.70667 0.0 0 +M V30 8 C -76.7694 -4.70667 0.0 0 +M V30 9 C -75.7694 -6.43876 0.0 0 +M V30 10 C -76.7694 -6.43876 0.0 0 +M V30 11 C -77.2694 -5.57267 0.0 0 +M V30 12 C -73.2695 -5.57267 0.0 0 +M V30 13 C -72.7695 -6.43876 0.0 0 +M V30 14 C -71.7695 -6.43876 0.0 0 +M V30 15 C -72.7695 -4.70667 0.0 0 +M V30 16 C -71.7695 -4.70667 0.0 0 +M V30 17 C -71.2695 -5.57267 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 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -123.992 -3.83319 0.0 0 +M V30 2 C -123.992 -7.36531 0.0 0 +M V30 3 C -122.142 -4.15959 0.0 0 +M V30 4 C -125.201 -5.2729 0.0 0 +M V30 5 C -124.558 -7.03891 0.0 0 +M V30 6 C -122.707 -3.83319 0.0 0 +M V30 7 C -123.35 -4.5992 0.0 0 +M V30 8 C -123.35 -6.5992 0.0 0 +M V30 9 C -122.707 -7.36531 0.0 0 +M V30 10 C -121.499 -5.9256 0.0 0 +M V30 11 C -121.499 -5.2729 0.0 0 +M V30 12 C -122.484 -5.0992 0.0 0 +M V30 13 C -124.216 -6.0992 0.0 0 +M V30 14 C -125.201 -5.9256 0.0 0 +M V30 15 C -124.216 -5.0992 0.0 0 +M V30 16 C -124.558 -4.15959 0.0 0 +M V30 17 C -122.142 -7.03891 0.0 0 +M V30 18 C -122.484 -6.0992 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 -114.528 -7.11529 0.0 0 +M V30 2 N -113.662 -6.61529 0.0 0 +M V30 3 C -112.796 -7.11529 0.0 0 +M V30 4 P -113.662 -5.6153 0.0 0 +M V30 5 N -114.528 -5.1153 0.0 0 +M V30 6 C -115.394 -5.6153 0.0 0 +M V30 7 C -114.528 -4.11531 0.0 0 +M V30 8 N -112.796 -5.1153 0.0 0 +M V30 9 C -111.93 -5.6153 0.0 0 +M V30 10 C -112.796 -4.11531 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 17 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 Si -104.162 -5.6153 0.0 0 +M V30 2 C -104.162 -6.61529 0.0 0 +M V30 3 C -104.162 -4.6153 0.0 0 +M V30 4 C -105.028 -7.11528 0.0 0 +M V30 5 C -103.296 -7.11528 0.0 0 +M V30 6 C -105.162 -5.6153 0.0 0 +M V30 7 C -105.662 -4.7493 0.0 0 +M V30 8 C -106.662 -4.7493 0.0 0 +M V30 9 C -105.662 -6.48138 0.0 0 +M V30 10 C -106.662 -6.48138 0.0 0 +M V30 11 C -107.162 -5.6153 0.0 0 +M V30 12 C -103.162 -5.6153 0.0 0 +M V30 13 C -102.662 -6.48138 0.0 0 +M V30 14 C -101.662 -6.48138 0.0 0 +M V30 15 C -102.662 -4.7493 0.0 0 +M V30 16 C -101.662 -4.7493 0.0 0 +M V30 17 C -101.162 -5.6153 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 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -153.617 -4.20819 0.0 0 +M V30 2 C -153.617 -7.74031 0.0 0 +M V30 3 C -151.767 -4.53459 0.0 0 +M V30 4 C -154.826 -5.6479 0.0 0 +M V30 5 C -154.183 -7.41391 0.0 0 +M V30 6 C -152.332 -4.20819 0.0 0 +M V30 7 C -152.975 -4.9742 0.0 0 +M V30 8 C -152.975 -6.9742 0.0 0 +M V30 9 C -152.332 -7.74031 0.0 0 +M V30 10 C -151.124 -6.3006 0.0 0 +M V30 11 C -151.124 -5.6479 0.0 0 +M V30 12 C -152.109 -5.4742 0.0 0 +M V30 13 C -153.841 -6.4742 0.0 0 +M V30 14 C -154.826 -6.3006 0.0 0 +M V30 15 C -153.841 -5.4742 0.0 0 +M V30 16 C -154.183 -4.53459 0.0 0 +M V30 17 C -151.767 -7.41391 0.0 0 +M V30 18 C -152.109 -6.4742 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 -144.153 -7.49029 0.0 0 +M V30 2 N -143.287 -6.99029 0.0 0 +M V30 3 C -142.421 -7.49029 0.0 0 +M V30 4 P -143.287 -5.9903 0.0 0 +M V30 5 N -144.153 -5.4903 0.0 0 +M V30 6 C -145.019 -5.9903 0.0 0 +M V30 7 C -144.153 -4.49031 0.0 0 +M V30 8 N -142.421 -5.4903 0.0 0 +M V30 9 C -141.555 -5.9903 0.0 0 +M V30 10 C -142.421 -4.49031 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 17 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 Si -133.787 -5.9903 0.0 0 +M V30 2 C -133.787 -6.99029 0.0 0 +M V30 3 C -133.787 -4.9903 0.0 0 +M V30 4 C -134.653 -7.49028 0.0 0 +M V30 5 C -132.921 -7.49028 0.0 0 +M V30 6 C -134.787 -5.9903 0.0 0 +M V30 7 C -135.287 -5.1243 0.0 0 +M V30 8 C -136.287 -5.1243 0.0 0 +M V30 9 C -135.287 -6.85638 0.0 0 +M V30 10 C -136.287 -6.85638 0.0 0 +M V30 11 C -136.787 -5.9903 0.0 0 +M V30 12 C -132.787 -5.9903 0.0 0 +M V30 13 C -132.287 -6.85638 0.0 0 +M V30 14 C -131.287 -6.85638 0.0 0 +M V30 15 C -132.287 -5.1243 0.0 0 +M V30 16 C -131.287 -5.1243 0.0 0 +M V30 17 C -130.787 -5.9903 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 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -183.367 -4.20819 0.0 0 +M V30 2 C -183.367 -7.74031 0.0 0 +M V30 3 C -181.517 -4.53459 0.0 0 +M V30 4 C -184.576 -5.6479 0.0 0 +M V30 5 C -183.933 -7.41391 0.0 0 +M V30 6 C -182.082 -4.20819 0.0 0 +M V30 7 C -182.725 -4.9742 0.0 0 +M V30 8 C -182.725 -6.9742 0.0 0 +M V30 9 C -182.082 -7.74031 0.0 0 +M V30 10 C -180.874 -6.3006 0.0 0 +M V30 11 C -180.874 -5.6479 0.0 0 +M V30 12 C -181.859 -5.4742 0.0 0 +M V30 13 C -183.591 -6.4742 0.0 0 +M V30 14 C -184.576 -6.3006 0.0 0 +M V30 15 C -183.591 -5.4742 0.0 0 +M V30 16 C -183.933 -4.53459 0.0 0 +M V30 17 C -181.517 -7.41391 0.0 0 +M V30 18 C -181.859 -6.4742 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 -173.903 -7.49029 0.0 0 +M V30 2 N -173.037 -6.99029 0.0 0 +M V30 3 C -172.171 -7.49029 0.0 0 +M V30 4 P -173.037 -5.9903 0.0 0 +M V30 5 N -173.903 -5.4903 0.0 0 +M V30 6 C -174.769 -5.9903 0.0 0 +M V30 7 C -173.903 -4.49031 0.0 0 +M V30 8 N -172.171 -5.4903 0.0 0 +M V30 9 C -171.305 -5.9903 0.0 0 +M V30 10 C -172.171 -4.49031 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 17 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 Si -163.537 -5.9903 0.0 0 +M V30 2 C -163.537 -6.99029 0.0 0 +M V30 3 C -163.537 -4.9903 0.0 0 +M V30 4 C -164.403 -7.49028 0.0 0 +M V30 5 C -162.671 -7.49028 0.0 0 +M V30 6 C -164.537 -5.9903 0.0 0 +M V30 7 C -165.037 -5.1243 0.0 0 +M V30 8 C -166.037 -5.1243 0.0 0 +M V30 9 C -165.037 -6.85638 0.0 0 +M V30 10 C -166.037 -6.85638 0.0 0 +M V30 11 C -166.537 -5.9903 0.0 0 +M V30 12 C -162.537 -5.9903 0.0 0 +M V30 13 C -162.037 -6.85638 0.0 0 +M V30 14 C -161.037 -6.85638 0.0 0 +M V30 15 C -162.037 -5.1243 0.0 0 +M V30 16 C -161.037 -5.1243 0.0 0 +M V30 17 C -160.537 -5.9903 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 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -212.359 -4.37438 0.0 0 +M V30 2 C -212.359 -7.90649 0.0 0 +M V30 3 C -210.508 -4.70078 0.0 0 +M V30 4 C -213.567 -5.81408 0.0 0 +M V30 5 C -212.924 -7.58009 0.0 0 +M V30 6 C -211.073 -4.37438 0.0 0 +M V30 7 C -211.716 -5.14038 0.0 0 +M V30 8 C -211.716 -7.14039 0.0 0 +M V30 9 C -211.073 -7.90649 0.0 0 +M V30 10 C -209.865 -6.46678 0.0 0 +M V30 11 C -209.865 -5.81408 0.0 0 +M V30 12 C -210.85 -5.64038 0.0 0 +M V30 13 C -212.582 -6.64039 0.0 0 +M V30 14 C -213.567 -6.46678 0.0 0 +M V30 15 C -212.582 -5.64038 0.0 0 +M V30 16 C -212.924 -4.70078 0.0 0 +M V30 17 C -210.508 -7.58009 0.0 0 +M V30 18 C -210.85 -6.64039 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 -202.894 -7.65648 0.0 0 +M V30 2 N -202.028 -7.15648 0.0 0 +M V30 3 C -201.162 -7.65648 0.0 0 +M V30 4 P -202.028 -6.15649 0.0 0 +M V30 5 N -202.894 -5.65649 0.0 0 +M V30 6 C -203.76 -6.15649 0.0 0 +M V30 7 C -202.894 -4.65649 0.0 0 +M V30 8 N -201.162 -5.65649 0.0 0 +M V30 9 C -200.296 -6.15649 0.0 0 +M V30 10 C -201.162 -4.65649 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 17 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 Si -192.528 -6.15648 0.0 0 +M V30 2 C -192.528 -7.15647 0.0 0 +M V30 3 C -192.528 -5.15649 0.0 0 +M V30 4 C -193.394 -7.65647 0.0 0 +M V30 5 C -191.662 -7.65647 0.0 0 +M V30 6 C -193.528 -6.15648 0.0 0 +M V30 7 C -194.028 -5.29049 0.0 0 +M V30 8 C -195.028 -5.29049 0.0 0 +M V30 9 C -194.028 -7.02257 0.0 0 +M V30 10 C -195.028 -7.02257 0.0 0 +M V30 11 C -195.528 -6.15648 0.0 0 +M V30 12 C -191.528 -6.15648 0.0 0 +M V30 13 C -191.028 -7.02257 0.0 0 +M V30 14 C -190.028 -7.02257 0.0 0 +M V30 15 C -191.028 -5.29049 0.0 0 +M V30 16 C -190.028 -5.29049 0.0 0 +M V30 17 C -189.528 -6.15648 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 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -242.251 -4.417 0.0 0 +M V30 2 C -242.251 -7.94912 0.0 0 +M V30 3 C -240.401 -4.7434 0.0 0 +M V30 4 C -243.459 -5.85671 0.0 0 +M V30 5 C -242.817 -7.62272 0.0 0 +M V30 6 C -240.966 -4.417 0.0 0 +M V30 7 C -241.609 -5.18301 0.0 0 +M V30 8 C -241.609 -7.18302 0.0 0 +M V30 9 C -240.966 -7.94912 0.0 0 +M V30 10 C -239.758 -6.50941 0.0 0 +M V30 11 C -239.758 -5.85671 0.0 0 +M V30 12 C -240.743 -5.68301 0.0 0 +M V30 13 C -242.475 -6.68302 0.0 0 +M V30 14 C -243.459 -6.50941 0.0 0 +M V30 15 C -242.475 -5.68301 0.0 0 +M V30 16 C -242.817 -4.7434 0.0 0 +M V30 17 C -240.401 -7.62272 0.0 0 +M V30 18 C -240.743 -6.68302 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 -232.787 -7.69911 0.0 0 +M V30 2 N -231.921 -7.19911 0.0 0 +M V30 3 C -231.055 -7.69911 0.0 0 +M V30 4 P -231.921 -6.19911 0.0 0 +M V30 5 N -232.787 -5.69912 0.0 0 +M V30 6 C -233.653 -6.19911 0.0 0 +M V30 7 C -232.787 -4.69912 0.0 0 +M V30 8 N -231.055 -5.69912 0.0 0 +M V30 9 C -230.189 -6.19911 0.0 0 +M V30 10 C -231.055 -4.69912 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 17 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 Si -222.421 -6.19911 0.0 0 +M V30 2 C -222.421 -7.1991 0.0 0 +M V30 3 C -222.421 -5.19911 0.0 0 +M V30 4 C -223.287 -7.6991 0.0 0 +M V30 5 C -221.555 -7.6991 0.0 0 +M V30 6 C -223.421 -6.19911 0.0 0 +M V30 7 C -223.921 -5.33312 0.0 0 +M V30 8 C -224.921 -5.33312 0.0 0 +M V30 9 C -223.921 -7.0652 0.0 0 +M V30 10 C -224.921 -7.0652 0.0 0 +M V30 11 C -225.421 -6.19911 0.0 0 +M V30 12 C -221.421 -6.19911 0.0 0 +M V30 13 C -220.921 -7.0652 0.0 0 +M V30 14 C -219.921 -7.0652 0.0 0 +M V30 15 C -220.921 -5.33312 0.0 0 +M V30 16 C -219.921 -5.33312 0.0 0 +M V30 17 C -219.421 -6.19911 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 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -271.876 -4.792 0.0 0 +M V30 2 C -271.876 -8.32412 0.0 0 +M V30 3 C -270.026 -5.1184 0.0 0 +M V30 4 C -273.084 -6.23171 0.0 0 +M V30 5 C -272.442 -7.99772 0.0 0 +M V30 6 C -270.591 -4.792 0.0 0 +M V30 7 C -271.234 -5.55801 0.0 0 +M V30 8 C -271.234 -7.55802 0.0 0 +M V30 9 C -270.591 -8.32412 0.0 0 +M V30 10 C -269.383 -6.88441 0.0 0 +M V30 11 C -269.383 -6.23171 0.0 0 +M V30 12 C -270.368 -6.05801 0.0 0 +M V30 13 C -272.1 -7.05802 0.0 0 +M V30 14 C -273.084 -6.88441 0.0 0 +M V30 15 C -272.1 -6.05801 0.0 0 +M V30 16 C -272.442 -5.1184 0.0 0 +M V30 17 C -270.026 -7.99772 0.0 0 +M V30 18 C -270.368 -7.05802 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 -262.412 -8.07411 0.0 0 +M V30 2 N -261.546 -7.57411 0.0 0 +M V30 3 C -260.68 -8.07411 0.0 0 +M V30 4 P -261.546 -6.57411 0.0 0 +M V30 5 N -262.412 -6.07412 0.0 0 +M V30 6 C -263.278 -6.57411 0.0 0 +M V30 7 C -262.412 -5.07412 0.0 0 +M V30 8 N -260.68 -6.07412 0.0 0 +M V30 9 C -259.814 -6.57411 0.0 0 +M V30 10 C -260.68 -5.07412 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 17 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 Si -252.046 -6.57411 0.0 0 +M V30 2 C -252.046 -7.5741 0.0 0 +M V30 3 C -252.046 -5.57411 0.0 0 +M V30 4 C -252.912 -8.0741 0.0 0 +M V30 5 C -251.18 -8.0741 0.0 0 +M V30 6 C -253.046 -6.57411 0.0 0 +M V30 7 C -253.546 -5.70812 0.0 0 +M V30 8 C -254.546 -5.70812 0.0 0 +M V30 9 C -253.546 -7.4402 0.0 0 +M V30 10 C -254.546 -7.4402 0.0 0 +M V30 11 C -255.046 -6.57411 0.0 0 +M V30 12 C -251.046 -6.57411 0.0 0 +M V30 13 C -250.546 -7.4402 0.0 0 +M V30 14 C -249.546 -7.4402 0.0 0 +M V30 15 C -250.546 -5.70812 0.0 0 +M V30 16 C -249.546 -5.70812 0.0 0 +M V30 17 C -249.046 -6.57411 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 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -301.626 -4.792 0.0 0 +M V30 2 C -301.626 -8.32412 0.0 0 +M V30 3 C -299.776 -5.1184 0.0 0 +M V30 4 C -302.834 -6.23171 0.0 0 +M V30 5 C -302.192 -7.99772 0.0 0 +M V30 6 C -300.341 -4.792 0.0 0 +M V30 7 C -300.984 -5.55801 0.0 0 +M V30 8 C -300.984 -7.55802 0.0 0 +M V30 9 C -300.341 -8.32412 0.0 0 +M V30 10 C -299.133 -6.88441 0.0 0 +M V30 11 C -299.133 -6.23171 0.0 0 +M V30 12 C -300.118 -6.05801 0.0 0 +M V30 13 C -301.85 -7.05802 0.0 0 +M V30 14 C -302.834 -6.88441 0.0 0 +M V30 15 C -301.85 -6.05801 0.0 0 +M V30 16 C -302.192 -5.1184 0.0 0 +M V30 17 C -299.776 -7.99772 0.0 0 +M V30 18 C -300.118 -7.05802 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 -292.162 -8.07411 0.0 0 +M V30 2 N -291.296 -7.57411 0.0 0 +M V30 3 C -290.43 -8.07411 0.0 0 +M V30 4 P -291.296 -6.57411 0.0 0 +M V30 5 N -292.162 -6.07412 0.0 0 +M V30 6 C -293.028 -6.57411 0.0 0 +M V30 7 C -292.162 -5.07412 0.0 0 +M V30 8 N -290.43 -6.07412 0.0 0 +M V30 9 C -289.564 -6.57411 0.0 0 +M V30 10 C -290.43 -5.07412 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 17 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 Si -281.796 -6.57411 0.0 0 +M V30 2 C -281.796 -7.5741 0.0 0 +M V30 3 C -281.796 -5.57411 0.0 0 +M V30 4 C -282.662 -8.0741 0.0 0 +M V30 5 C -280.93 -8.0741 0.0 0 +M V30 6 C -282.796 -6.57411 0.0 0 +M V30 7 C -283.296 -5.70812 0.0 0 +M V30 8 C -284.296 -5.70812 0.0 0 +M V30 9 C -283.296 -7.4402 0.0 0 +M V30 10 C -284.296 -7.4402 0.0 0 +M V30 11 C -284.796 -6.57411 0.0 0 +M V30 12 C -280.796 -6.57411 0.0 0 +M V30 13 C -280.296 -7.4402 0.0 0 +M V30 14 C -279.296 -7.4402 0.0 0 +M V30 15 C -280.296 -5.70812 0.0 0 +M V30 16 C -279.296 -5.70812 0.0 0 +M V30 17 C -278.796 -6.57411 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 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -61.9575 -6.54495 0.0 0 +M V30 2 C -62.8239 -6.04556 0.0 0 +M V30 3 C -62.8247 -5.0456 0.0 0 +M V30 4 N -63.6896 -6.54634 0.0 0 +M V30 5 C -64.5559 -6.04697 0.0 0 +M V30 6 S -65.4222 -5.54758 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -52.5825 -5.42357 0.0 0 +M V30 2 C -51.5825 -5.42277 0.0 0 +M V30 3 C -51.0831 -4.55638 0.0 0 +M V30 4 N -51.0817 -6.28837 0.0 0 +M V30 5 C -50.0814 -6.28757 0.0 0 +M V30 6 N -49.4947 -5.47797 0.0 0 +M V30 7 C -48.5433 -5.78638 0.0 0 +M V30 8 C -47.6777 -5.28577 0.0 0 +M V30 9 C -46.8113 -5.78497 0.0 0 +M V30 10 C -46.8105 -6.78487 0.0 0 +M V30 11 C -47.6761 -7.28557 0.0 0 +M V30 12 C -48.5425 -6.78627 0.0 0 +M V30 13 O -49.4935 -7.09627 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 -33.0211 -8.11571 0.0 0 +M V30 2 C -32.1537 -7.6181 0.0 0 +M V30 3 C -31.2891 -8.1205 0.0 0 +M V30 4 N -32.1509 -6.61808 0.0 0 +M V30 5 C -33.0155 -6.11568 0.0 0 +M V30 6 C -33.8829 -6.61329 0.0 0 +M V30 7 O -33.8857 -7.6133 0.0 0 +M V30 8 C -34.7476 -6.11088 0.0 0 +M V30 9 O -35.6152 -6.60849 0.0 0 +M V30 10 C -36.4795 -6.10608 0.0 0 +M V30 11 C -36.4769 -5.10617 0.0 0 +M V30 12 C -37.3415 -4.60376 0.0 0 +M V30 13 C -38.209 -5.10137 0.0 0 +M V30 14 C -39.0736 -4.59896 0.0 0 +M V30 15 C -39.0708 -3.59885 0.0 0 +M V30 16 N -39.9355 -3.09644 0.0 0 +M V30 17 O -38.2034 -3.10124 0.0 0 +M V30 18 C -38.2116 -6.10128 0.0 0 +M V30 19 C -37.3472 -6.60368 0.0 0 +M V30 20 C -31.2833 -6.12048 0.0 0 +M V30 21 N -30.3712 -6.53008 0.0 0 +M V30 22 C -29.6999 -5.78867 0.0 0 +M V30 23 C -28.7001 -5.79128 0.0 0 +M V30 24 C -28.1974 -4.92696 0.0 0 +M V30 25 C -28.695 -4.05925 0.0 0 +M V30 26 C -29.6951 -4.05665 0.0 0 +M V30 27 C -30.1976 -4.92137 0.0 0 +M V30 28 O -31.1763 -5.12637 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 BEGIN CTAB +M V30 COUNTS 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -18.3291 -6.33989 0.0 0 +M V30 2 C -19.1955 -5.84051 0.0 0 +M V30 3 C -19.1963 -4.84055 0.0 0 +M V30 4 N -20.0612 -6.34129 0.0 0 +M V30 5 C -20.9275 -5.84191 0.0 0 +M V30 6 S -21.7938 -5.34253 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -8.95405 -5.21851 0.0 0 +M V30 2 C -7.95405 -5.21771 0.0 0 +M V30 3 C -7.45465 -4.35132 0.0 0 +M V30 4 N -7.45325 -6.08332 0.0 0 +M V30 5 C -6.45295 -6.08251 0.0 0 +M V30 6 N -5.86625 -5.27292 0.0 0 +M V30 7 C -4.91485 -5.58132 0.0 0 +M V30 8 C -4.04925 -5.08072 0.0 0 +M V30 9 C -3.18285 -5.57992 0.0 0 +M V30 10 C -3.18205 -6.57982 0.0 0 +M V30 11 C -4.04765 -7.08052 0.0 0 +M V30 12 C -4.91405 -6.58121 0.0 0 +M V30 13 O -5.86505 -6.89122 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 10.6073 -7.91065 0.0 0 +M V30 2 C 11.4747 -7.41304 0.0 0 +M V30 3 C 12.3394 -7.91545 0.0 0 +M V30 4 N 11.4775 -6.41303 0.0 0 +M V30 5 C 10.6129 -5.91062 0.0 0 +M V30 6 C 9.74552 -6.40823 0.0 0 +M V30 7 O 9.74273 -7.40824 0.0 0 +M V30 8 C 8.88081 -5.90582 0.0 0 +M V30 9 O 8.0132 -6.40343 0.0 0 +M V30 10 C 7.14889 -5.90102 0.0 0 +M V30 11 C 7.1515 -4.90111 0.0 0 +M V30 12 C 6.28689 -4.39871 0.0 0 +M V30 13 C 5.41947 -4.89631 0.0 0 +M V30 14 C 4.55486 -4.3939 0.0 0 +M V30 15 C 4.55766 -3.39379 0.0 0 +M V30 16 N 3.69295 -2.89139 0.0 0 +M V30 17 O 5.42507 -2.89618 0.0 0 +M V30 18 C 5.41687 -5.89622 0.0 0 +M V30 19 C 6.28128 -6.39863 0.0 0 +M V30 20 C 12.3452 -5.91542 0.0 0 +M V30 21 N 13.2573 -6.32503 0.0 0 +M V30 22 C 13.9286 -5.58362 0.0 0 +M V30 23 C 14.9284 -5.58622 0.0 0 +M V30 24 C 15.431 -4.72191 0.0 0 +M V30 25 C 14.9334 -3.8542 0.0 0 +M V30 26 C 13.9334 -3.8516 0.0 0 +M V30 27 C 13.4309 -4.71631 0.0 0 +M V30 28 O 12.4522 -4.92131 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 BEGIN CTAB +M V30 COUNTS 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 25.2959 -6.15239 0.0 0 +M V30 2 C 24.4295 -5.65301 0.0 0 +M V30 3 C 24.4287 -4.65305 0.0 0 +M V30 4 N 23.5638 -6.15379 0.0 0 +M V30 5 C 22.6975 -5.65441 0.0 0 +M V30 6 S 21.8312 -5.15503 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 34.6709 -5.03101 0.0 0 +M V30 2 C 35.6709 -5.03021 0.0 0 +M V30 3 C 36.1703 -4.16382 0.0 0 +M V30 4 N 36.1717 -5.89582 0.0 0 +M V30 5 C 37.1721 -5.89501 0.0 0 +M V30 6 N 37.7588 -5.08542 0.0 0 +M V30 7 C 38.7101 -5.39382 0.0 0 +M V30 8 C 39.5757 -4.89322 0.0 0 +M V30 9 C 40.4421 -5.39242 0.0 0 +M V30 10 C 40.4429 -6.39232 0.0 0 +M V30 11 C 39.5774 -6.89302 0.0 0 +M V30 12 C 38.7109 -6.39371 0.0 0 +M V30 13 O 37.76 -6.70372 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 54.2323 -7.72315 0.0 0 +M V30 2 C 55.0997 -7.22554 0.0 0 +M V30 3 C 55.9644 -7.72795 0.0 0 +M V30 4 N 55.1026 -6.22553 0.0 0 +M V30 5 C 54.2379 -5.72312 0.0 0 +M V30 6 C 53.3705 -6.22073 0.0 0 +M V30 7 O 53.3677 -7.22074 0.0 0 +M V30 8 C 52.5058 -5.71832 0.0 0 +M V30 9 O 51.6382 -6.21593 0.0 0 +M V30 10 C 50.7739 -5.71352 0.0 0 +M V30 11 C 50.7765 -4.71361 0.0 0 +M V30 12 C 49.9119 -4.21121 0.0 0 +M V30 13 C 49.0445 -4.70881 0.0 0 +M V30 14 C 48.1799 -4.2064 0.0 0 +M V30 15 C 48.1827 -3.20629 0.0 0 +M V30 16 N 47.3179 -2.70389 0.0 0 +M V30 17 O 49.0501 -2.70868 0.0 0 +M V30 18 C 49.0419 -5.70872 0.0 0 +M V30 19 C 49.9063 -6.21113 0.0 0 +M V30 20 C 55.9702 -5.72792 0.0 0 +M V30 21 N 56.8823 -6.13753 0.0 0 +M V30 22 C 57.5536 -5.39612 0.0 0 +M V30 23 C 58.5534 -5.39872 0.0 0 +M V30 24 C 59.056 -4.53441 0.0 0 +M V30 25 C 58.5584 -3.6667 0.0 0 +M V30 26 C 57.5584 -3.6641 0.0 0 +M V30 27 C 57.0559 -4.52881 0.0 0 +M V30 28 O 56.0772 -4.73381 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 BEGIN CTAB +M V30 COUNTS 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 68.1709 -6.27739 0.0 0 +M V30 2 C 67.3045 -5.77801 0.0 0 +M V30 3 C 67.3037 -4.77805 0.0 0 +M V30 4 N 66.4388 -6.27879 0.0 0 +M V30 5 C 65.5725 -5.77941 0.0 0 +M V30 6 S 64.7062 -5.28003 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 77.5459 -5.15601 0.0 0 +M V30 2 C 78.5459 -5.15521 0.0 0 +M V30 3 C 79.0453 -4.28882 0.0 0 +M V30 4 N 79.0467 -6.02082 0.0 0 +M V30 5 C 80.0471 -6.02001 0.0 0 +M V30 6 N 80.6338 -5.21042 0.0 0 +M V30 7 C 81.5851 -5.51882 0.0 0 +M V30 8 C 82.4507 -5.01822 0.0 0 +M V30 9 C 83.3171 -5.51742 0.0 0 +M V30 10 C 83.3179 -6.51732 0.0 0 +M V30 11 C 82.4523 -7.01802 0.0 0 +M V30 12 C 81.5859 -6.51871 0.0 0 +M V30 13 O 80.6349 -6.82872 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 97.1073 -7.84815 0.0 0 +M V30 2 C 97.9747 -7.35054 0.0 0 +M V30 3 C 98.8394 -7.85295 0.0 0 +M V30 4 N 97.9775 -6.35053 0.0 0 +M V30 5 C 97.1129 -5.84812 0.0 0 +M V30 6 C 96.2455 -6.34573 0.0 0 +M V30 7 O 96.2427 -7.34574 0.0 0 +M V30 8 C 95.3808 -5.84332 0.0 0 +M V30 9 O 94.5132 -6.34093 0.0 0 +M V30 10 C 93.6489 -5.83852 0.0 0 +M V30 11 C 93.6515 -4.83861 0.0 0 +M V30 12 C 92.7869 -4.33621 0.0 0 +M V30 13 C 91.9195 -4.83381 0.0 0 +M V30 14 C 91.0549 -4.3314 0.0 0 +M V30 15 C 91.0577 -3.33129 0.0 0 +M V30 16 N 90.1929 -2.82889 0.0 0 +M V30 17 O 91.9251 -2.83368 0.0 0 +M V30 18 C 91.9169 -5.83372 0.0 0 +M V30 19 C 92.7813 -6.33613 0.0 0 +M V30 20 C 98.8452 -5.85292 0.0 0 +M V30 21 N 99.7573 -6.26253 0.0 0 +M V30 22 C 100.429 -5.52112 0.0 0 +M V30 23 C 101.428 -5.52372 0.0 0 +M V30 24 C 101.931 -4.65941 0.0 0 +M V30 25 C 101.433 -3.7917 0.0 0 +M V30 26 C 100.433 -3.7891 0.0 0 +M V30 27 C 99.9309 -4.65381 0.0 0 +M V30 28 O 98.9522 -4.85881 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 BEGIN CTAB +M V30 COUNTS 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 111.732 -5.97367 0.0 0 +M V30 2 C 110.865 -5.47429 0.0 0 +M V30 3 C 110.864 -4.47433 0.0 0 +M V30 4 N 110 -5.97507 0.0 0 +M V30 5 C 109.133 -5.47569 0.0 0 +M V30 6 S 108.267 -4.97631 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 121.107 -4.85229 0.0 0 +M V30 2 C 122.107 -4.85149 0.0 0 +M V30 3 C 122.606 -3.9851 0.0 0 +M V30 4 N 122.608 -5.71709 0.0 0 +M V30 5 C 123.608 -5.71629 0.0 0 +M V30 6 N 124.195 -4.90669 0.0 0 +M V30 7 C 125.146 -5.2151 0.0 0 +M V30 8 C 126.012 -4.7145 0.0 0 +M V30 9 C 126.878 -5.2137 0.0 0 +M V30 10 C 126.879 -6.2136 0.0 0 +M V30 11 C 126.013 -6.71429 0.0 0 +M V30 12 C 125.147 -6.21499 0.0 0 +M V30 13 O 124.196 -6.52499 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 140.668 -7.54443 0.0 0 +M V30 2 C 141.536 -7.04682 0.0 0 +M V30 3 C 142.4 -7.54923 0.0 0 +M V30 4 N 141.538 -6.04681 0.0 0 +M V30 5 C 140.674 -5.5444 0.0 0 +M V30 6 C 139.806 -6.04201 0.0 0 +M V30 7 O 139.803 -7.04202 0.0 0 +M V30 8 C 138.942 -5.5396 0.0 0 +M V30 9 O 138.074 -6.03721 0.0 0 +M V30 10 C 137.21 -5.5348 0.0 0 +M V30 11 C 137.212 -4.53489 0.0 0 +M V30 12 C 136.348 -4.03249 0.0 0 +M V30 13 C 135.48 -4.53009 0.0 0 +M V30 14 C 134.616 -4.02768 0.0 0 +M V30 15 C 134.618 -3.02757 0.0 0 +M V30 16 N 133.754 -2.52516 0.0 0 +M V30 17 O 135.486 -2.52996 0.0 0 +M V30 18 C 135.478 -5.53 0.0 0 +M V30 19 C 136.342 -6.03241 0.0 0 +M V30 20 C 142.406 -5.5492 0.0 0 +M V30 21 N 143.318 -5.95881 0.0 0 +M V30 22 C 143.989 -5.2174 0.0 0 +M V30 23 C 144.989 -5.22 0.0 0 +M V30 24 C 145.492 -4.35569 0.0 0 +M V30 25 C 144.994 -3.48798 0.0 0 +M V30 26 C 143.994 -3.48538 0.0 0 +M V30 27 C 143.492 -4.35009 0.0 0 +M V30 28 O 142.513 -4.55509 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 BEGIN CTAB +M V30 COUNTS 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 155.36 -5.76861 0.0 0 +M V30 2 C 154.494 -5.26923 0.0 0 +M V30 3 C 154.493 -4.26927 0.0 0 +M V30 4 N 153.628 -5.77001 0.0 0 +M V30 5 C 152.762 -5.27063 0.0 0 +M V30 6 S 151.895 -4.77125 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 164.735 -4.64724 0.0 0 +M V30 2 C 165.735 -4.64643 0.0 0 +M V30 3 C 166.235 -3.78004 0.0 0 +M V30 4 N 166.236 -5.51204 0.0 0 +M V30 5 C 167.236 -5.51124 0.0 0 +M V30 6 N 167.823 -4.70164 0.0 0 +M V30 7 C 168.774 -5.01004 0.0 0 +M V30 8 C 169.64 -4.50944 0.0 0 +M V30 9 C 170.506 -5.00864 0.0 0 +M V30 10 C 170.507 -6.00854 0.0 0 +M V30 11 C 169.642 -6.50924 0.0 0 +M V30 12 C 168.775 -6.00994 0.0 0 +M V30 13 O 167.824 -6.31994 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 184.297 -7.33937 0.0 0 +M V30 2 C 185.164 -6.84176 0.0 0 +M V30 3 C 186.029 -7.34417 0.0 0 +M V30 4 N 185.167 -5.84175 0.0 0 +M V30 5 C 184.302 -5.33935 0.0 0 +M V30 6 C 183.435 -5.83695 0.0 0 +M V30 7 O 183.432 -6.83696 0.0 0 +M V30 8 C 182.57 -5.33454 0.0 0 +M V30 9 O 181.702 -5.83215 0.0 0 +M V30 10 C 180.838 -5.32974 0.0 0 +M V30 11 C 180.841 -4.32983 0.0 0 +M V30 12 C 179.976 -3.82743 0.0 0 +M V30 13 C 179.109 -4.32503 0.0 0 +M V30 14 C 178.244 -3.82263 0.0 0 +M V30 15 C 178.247 -2.82251 0.0 0 +M V30 16 N 177.382 -2.32011 0.0 0 +M V30 17 O 179.114 -2.3249 0.0 0 +M V30 18 C 179.106 -5.32495 0.0 0 +M V30 19 C 179.97 -5.82735 0.0 0 +M V30 20 C 186.034 -5.34414 0.0 0 +M V30 21 N 186.946 -5.75375 0.0 0 +M V30 22 C 187.618 -5.01234 0.0 0 +M V30 23 C 188.618 -5.01494 0.0 0 +M V30 24 C 189.12 -4.15063 0.0 0 +M V30 25 C 188.623 -3.28292 0.0 0 +M V30 26 C 187.623 -3.28032 0.0 0 +M V30 27 C 187.12 -4.14503 0.0 0 +M V30 28 O 186.141 -4.35003 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 BEGIN CTAB +M V30 COUNTS 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 198.985 -5.58111 0.0 0 +M V30 2 C 198.119 -5.08173 0.0 0 +M V30 3 C 198.118 -4.08177 0.0 0 +M V30 4 N 197.253 -5.58251 0.0 0 +M V30 5 C 196.387 -5.08313 0.0 0 +M V30 6 S 195.52 -4.58375 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 208.36 -4.45974 0.0 0 +M V30 2 C 209.36 -4.45893 0.0 0 +M V30 3 C 209.86 -3.59254 0.0 0 +M V30 4 N 209.861 -5.32454 0.0 0 +M V30 5 C 210.861 -5.32374 0.0 0 +M V30 6 N 211.448 -4.51414 0.0 0 +M V30 7 C 212.399 -4.82254 0.0 0 +M V30 8 C 213.265 -4.32194 0.0 0 +M V30 9 C 214.131 -4.82114 0.0 0 +M V30 10 C 214.132 -5.82104 0.0 0 +M V30 11 C 213.267 -6.32174 0.0 0 +M V30 12 C 212.4 -5.82244 0.0 0 +M V30 13 O 211.449 -6.13244 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 227.922 -7.15187 0.0 0 +M V30 2 C 228.789 -6.65426 0.0 0 +M V30 3 C 229.654 -7.15667 0.0 0 +M V30 4 N 228.792 -5.65425 0.0 0 +M V30 5 C 227.927 -5.15185 0.0 0 +M V30 6 C 227.06 -5.64945 0.0 0 +M V30 7 O 227.057 -6.64946 0.0 0 +M V30 8 C 226.195 -5.14704 0.0 0 +M V30 9 O 225.327 -5.64465 0.0 0 +M V30 10 C 224.463 -5.14224 0.0 0 +M V30 11 C 224.466 -4.14233 0.0 0 +M V30 12 C 223.601 -3.63993 0.0 0 +M V30 13 C 222.734 -4.13753 0.0 0 +M V30 14 C 221.869 -3.63513 0.0 0 +M V30 15 C 221.872 -2.63501 0.0 0 +M V30 16 N 221.007 -2.13261 0.0 0 +M V30 17 O 222.739 -2.1374 0.0 0 +M V30 18 C 222.731 -5.13745 0.0 0 +M V30 19 C 223.596 -5.63985 0.0 0 +M V30 20 C 229.659 -5.15664 0.0 0 +M V30 21 N 230.571 -5.56625 0.0 0 +M V30 22 C 231.243 -4.82484 0.0 0 +M V30 23 C 232.243 -4.82744 0.0 0 +M V30 24 C 232.745 -3.96313 0.0 0 +M V30 25 C 232.248 -3.09542 0.0 0 +M V30 26 C 231.248 -3.09282 0.0 0 +M V30 27 C 230.745 -3.95753 0.0 0 +M V30 28 O 229.766 -4.16253 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 BEGIN CTAB +M V30 COUNTS 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 241.86 -5.70611 0.0 0 +M V30 2 C 240.994 -5.20673 0.0 0 +M V30 3 C 240.993 -4.20677 0.0 0 +M V30 4 N 240.128 -5.70751 0.0 0 +M V30 5 C 239.262 -5.20813 0.0 0 +M V30 6 S 238.395 -4.70875 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 251.235 -4.58474 0.0 0 +M V30 2 C 252.235 -4.58393 0.0 0 +M V30 3 C 252.735 -3.71754 0.0 0 +M V30 4 N 252.736 -5.44954 0.0 0 +M V30 5 C 253.736 -5.44874 0.0 0 +M V30 6 N 254.323 -4.63914 0.0 0 +M V30 7 C 255.274 -4.94754 0.0 0 +M V30 8 C 256.14 -4.44694 0.0 0 +M V30 9 C 257.006 -4.94614 0.0 0 +M V30 10 C 257.007 -5.94604 0.0 0 +M V30 11 C 256.142 -6.44674 0.0 0 +M V30 12 C 255.275 -5.94744 0.0 0 +M V30 13 O 254.324 -6.25744 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 270.797 -7.27687 0.0 0 +M V30 2 C 271.664 -6.77926 0.0 0 +M V30 3 C 272.529 -7.28167 0.0 0 +M V30 4 N 271.667 -5.77925 0.0 0 +M V30 5 C 270.802 -5.27685 0.0 0 +M V30 6 C 269.935 -5.77445 0.0 0 +M V30 7 O 269.932 -6.77446 0.0 0 +M V30 8 C 269.07 -5.27204 0.0 0 +M V30 9 O 268.202 -5.76965 0.0 0 +M V30 10 C 267.338 -5.26724 0.0 0 +M V30 11 C 267.341 -4.26733 0.0 0 +M V30 12 C 266.476 -3.76493 0.0 0 +M V30 13 C 265.609 -4.26253 0.0 0 +M V30 14 C 264.744 -3.76013 0.0 0 +M V30 15 C 264.747 -2.76001 0.0 0 +M V30 16 N 263.882 -2.25761 0.0 0 +M V30 17 O 265.614 -2.2624 0.0 0 +M V30 18 C 265.606 -5.26245 0.0 0 +M V30 19 C 266.47 -5.76485 0.0 0 +M V30 20 C 272.534 -5.28164 0.0 0 +M V30 21 N 273.447 -5.69125 0.0 0 +M V30 22 C 274.118 -4.94984 0.0 0 +M V30 23 C 275.118 -4.95244 0.0 0 +M V30 24 C 275.62 -4.08813 0.0 0 +M V30 25 C 275.123 -3.22042 0.0 0 +M V30 26 C 274.123 -3.21782 0.0 0 +M V30 27 C 273.62 -4.08253 0.0 0 +M V30 28 O 272.641 -4.28753 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 diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-2x0-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-2x0-expected.rdf new file mode 100644 index 0000000000..33f7801f79 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-2x0-expected.rdf @@ -0,0 +1,79 @@ +$RDFILE 1 +$DATM 11/05/24 14:27 +$RFMT +$RXN V3000 + + -INDIGO- 1105241427 + +M V30 COUNTS 2 0 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 10.6057 -4.39022 0.0 0 +M V30 2 C 10.6057 -7.92229 0.0 0 +M V30 3 C 12.4565 -4.71652 0.0 0 +M V30 4 C 9.39761 -5.82991 0.0 0 +M V30 5 C 10.0404 -7.59589 0.0 0 +M V30 6 C 11.8913 -4.39022 0.0 0 +M V30 7 C 11.2485 -5.15621 0.0 0 +M V30 8 C 11.2485 -7.1562 0.0 0 +M V30 9 C 11.8913 -7.92229 0.0 0 +M V30 10 C 13.0993 -6.4826 0.0 0 +M V30 11 C 13.0993 -5.82991 0.0 0 +M V30 12 C 12.1145 -5.65621 0.0 0 +M V30 13 C 10.3825 -6.6562 0.0 0 +M V30 14 C 9.39761 -6.4826 0.0 0 +M V30 15 C 10.3824 -5.65621 0.0 0 +M V30 16 C 10.0404 -4.71652 0.0 0 +M V30 17 C 12.4565 -7.59589 0.0 0 +M V30 18 C 12.1145 -6.6562 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 11.2485 -9.48479 0.0 0 +M V30 2 C 12.1145 -9.98479 0.0 0 +M V30 3 C 10.3824 -9.98479 0.0 0 +M V30 4 C 12.1145 -10.9848 0.0 0 +M V30 5 C 11.2485 -11.4848 0.0 0 +M V30 6 C 10.3824 -10.9848 0.0 0 +M V30 7 C 9.51641 -11.4848 0.0 0 +M V30 8 C 12.9805 -11.4848 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-2x0.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-2x0.rdf new file mode 100644 index 0000000000..14d0a8678c --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-2x0.rdf @@ -0,0 +1,77 @@ +$RDFILE +$RXN V3000 + + -INDIGO- 0911241955 + +M V30 COUNTS 2 0 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 11.3187 -23.9424 0.0 0 +M V30 2 C 11.3187 -27.4745 0.0 0 +M V30 3 C 13.1695 -24.2687 0.0 0 +M V30 4 C 10.1106 -25.3821 0.0 0 +M V30 5 C 10.7534 -27.1481 0.0 0 +M V30 6 C 12.6043 -23.9424 0.0 0 +M V30 7 C 11.9615 -24.7084 0.0 0 +M V30 8 C 11.9615 -26.7084 0.0 0 +M V30 9 C 12.6043 -27.4745 0.0 0 +M V30 10 C 13.8123 -26.0348 0.0 0 +M V30 11 C 13.8123 -25.3821 0.0 0 +M V30 12 C 12.8275 -25.2084 0.0 0 +M V30 13 C 11.0955 -26.2084 0.0 0 +M V30 14 C 10.1106 -26.0348 0.0 0 +M V30 15 C 11.0954 -25.2084 0.0 0 +M V30 16 C 10.7534 -24.2687 0.0 0 +M V30 17 C 13.1695 -27.1481 0.0 0 +M V30 18 C 12.8275 -26.2084 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 17.7944 -24.7084 0.0 0 +M V30 2 C 18.6604 -25.2084 0.0 0 +M V30 3 C 16.9283 -25.2084 0.0 0 +M V30 4 C 18.6604 -26.2084 0.0 0 +M V30 5 C 17.7944 -26.7084 0.0 0 +M V30 6 C 16.9283 -26.2084 0.0 0 +M V30 7 C 16.0623 -26.7084 0.0 0 +M V30 8 C 19.5264 -26.7084 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-2x1-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-2x1-expected.rdf new file mode 100644 index 0000000000..79c4a15c2f --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-2x1-expected.rdf @@ -0,0 +1,130 @@ +$RDFILE 1 +$DATM 11/05/24 14:27 +$RFMT +$RXN V3000 + + -INDIGO- 1105241427 + +M V30 COUNTS 2 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 6.86879 -6.67186 0.0 0 +M V30 2 C 6.00238 -6.17248 0.0 0 +M V30 3 C 6.00159 -5.17252 0.0 0 +M V30 4 N 5.1368 -6.67326 0.0 0 +M V30 5 C 4.27042 -6.17388 0.0 0 +M V30 6 S 3.40403 -5.6745 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 2.25044 -9.10294 0.0 0 +M V30 2 C 3.25042 -9.10214 0.0 0 +M V30 3 C 3.7498 -8.23576 0.0 0 +M V30 4 N 3.7512 -9.96771 0.0 0 +M V30 5 C 4.75147 -9.96691 0.0 0 +M V30 6 N 5.33826 -9.15734 0.0 0 +M V30 7 C 6.28963 -9.46572 0.0 0 +M V30 8 C 7.15521 -8.96514 0.0 0 +M V30 9 C 8.02158 -9.46432 0.0 0 +M V30 10 C 8.02238 -10.4643 0.0 0 +M V30 11 C 7.1568 -10.965 0.0 0 +M V30 12 C 6.29043 -10.4657 0.0 0 +M V30 13 O 5.33946 -10.7757 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 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 C 22.9089 -10.2688 0.0 0 +M V30 2 C 23.7763 -9.77126 0.0 0 +M V30 3 C 24.6409 -10.2736 0.0 0 +M V30 4 N 23.7791 -8.77127 0.0 0 +M V30 5 C 22.9145 -8.26887 0.0 0 +M V30 6 C 22.0471 -8.76647 0.0 0 +M V30 7 O 22.0443 -9.76646 0.0 0 +M V30 8 C 21.1824 -8.26407 0.0 0 +M V30 9 O 20.3149 -8.76167 0.0 0 +M V30 10 C 19.4505 -8.25927 0.0 0 +M V30 11 C 19.4531 -7.25929 0.0 0 +M V30 12 C 18.5885 -6.75689 0.0 0 +M V30 13 C 17.7211 -7.25449 0.0 0 +M V30 14 C 16.8565 -6.75209 0.0 0 +M V30 15 C 16.8593 -5.752 0.0 0 +M V30 16 N 15.9946 -5.24961 0.0 0 +M V30 17 O 17.7267 -5.25441 0.0 0 +M V30 18 C 17.7185 -8.25447 0.0 0 +M V30 19 C 18.5829 -8.75687 0.0 0 +M V30 20 C 24.6467 -8.27367 0.0 0 +M V30 21 N 25.5589 -8.68327 0.0 0 +M V30 22 C 26.2302 -7.94188 0.0 0 +M V30 23 C 27.23 -7.94448 0.0 0 +M V30 24 C 27.7326 -7.08009 0.0 0 +M V30 25 C 27.235 -6.2124 0.0 0 +M V30 26 C 26.235 -6.2098 0.0 0 +M V30 27 C 25.7325 -7.07449 0.0 0 +M V30 28 O 24.7537 -7.27949 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 diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-2x1.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-2x1.rdf new file mode 100644 index 0000000000..1be2bc7c49 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-2x1.rdf @@ -0,0 +1,128 @@ +$RDFILE +$RXN V3000 + + -INDIGO- 0911242009 + +M V30 COUNTS 2 1 +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 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 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 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 diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-2x2-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-2x2-expected.rdf new file mode 100644 index 0000000000..482abd7a66 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-2x2-expected.rdf @@ -0,0 +1,152 @@ +$RDFILE 1 +$DATM 11/05/24 14:27 +$RFMT +$RXN V3000 + + -INDIGO- 1105241427 + +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 C 23.6736 -7.28859 0.0 0 +M V30 2 C 22.8076 -8.78861 0.0 0 +M V30 3 C 22.8076 -7.7886 0.0 0 +M V30 4 C 23.6736 -9.28862 0.0 0 +M V30 5 C 24.5396 -7.7886 0.0 0 +M V30 6 C 24.5396 -8.78861 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 17 17 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 6.18853 -4.34781 0.0 0 +M V30 2 C 9.24743 -5.46121 0.0 0 CFG=2 +M V30 3 C 7.51537 -6.46121 0.0 0 CFG=1 +M V30 4 C 7.51537 -5.46121 0.0 0 +M V30 5 H 7.17334 -7.40091 0.0 0 +M V30 6 O 6.53055 -6.28751 0.0 0 +M V30 7 O 9.02418 -7.72721 0.0 0 +M V30 8 O 8.3814 -4.96121 0.0 0 +M V30 9 H 10.2322 -6.28751 0.0 0 +M V30 10 O 9.58943 -4.5215 0.0 0 +M V30 11 O 9.58943 -7.40091 0.0 0 +M V30 12 H 6.53055 -5.63481 0.0 0 +M V30 13 C 7.17334 -4.5215 0.0 0 +M V30 14 H 10.2322 -5.63481 0.0 0 +M V30 15 C 9.24743 -6.46121 0.0 0 CFG=1 +M V30 16 C 8.3814 -6.96121 0.0 0 +M V30 17 H 7.73861 -7.72721 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 +M V30 7 1 3 6 CFG=3 +M V30 8 1 7 16 +M V30 9 1 17 16 +M V30 10 1 15 9 +M V30 11 1 2 10 CFG=3 +M V30 12 1 15 11 CFG=1 +M V30 13 1 4 12 +M V30 14 1 4 13 +M V30 15 1 2 14 +M V30 16 1 15 16 +M V30 17 1 13 1 +M V30 END BOND +M V30 BEGIN COLLECTION +M V30 MDLV30/STEABS ATOMS=(3 2 3 15) +M V30 END COLLECTION +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 17 18 1 0 0 +M V30 BEGIN ATOM +M V30 1 Si 8.21038 -10.2897 0.0 0 +M V30 2 C 8.21038 -11.2897 0.0 0 +M V30 3 C 8.21038 -9.28971 0.0 0 +M V30 4 C 7.34439 -11.7897 0.0 0 +M V30 5 C 9.07638 -11.7897 0.0 0 +M V30 6 C 7.21039 -10.2897 0.0 0 +M V30 7 C 6.71039 -9.42371 0.0 0 +M V30 8 C 5.7104 -9.42371 0.0 0 +M V30 9 C 6.71039 -11.1558 0.0 0 +M V30 10 C 5.7104 -11.1558 0.0 0 +M V30 11 C 5.2104 -10.2897 0.0 0 +M V30 12 C 9.21037 -10.2897 0.0 0 +M V30 13 C 9.71037 -11.1558 0.0 0 +M V30 14 C 10.7104 -11.1558 0.0 0 +M V30 15 C 9.71037 -9.42371 0.0 0 +M V30 16 C 10.7104 -9.42371 0.0 0 +M V30 17 C 11.2104 -10.2897 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 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 19.1826 -7.67261 0.0 0 +M V30 2 N 19.6826 -8.5386 0.0 0 +M V30 3 C 19.1826 -9.4047 0.0 0 +M V30 4 P 20.6826 -8.5386 0.0 0 +M V30 5 O 20.6826 -9.5386 0.0 0 +M V30 6 N 20.6826 -7.53861 0.0 0 +M V30 7 C 21.5486 -7.03861 0.0 0 +M V30 8 C 19.8166 -7.03861 0.0 0 +M V30 9 N 21.6826 -8.5386 0.0 0 +M V30 10 C 22.1826 -7.67261 0.0 0 +M V30 11 C 22.1826 -9.4047 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-single-reaction-2x2.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-2x2.rdf new file mode 100644 index 0000000000..bdb8220f2a --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-2x2.rdf @@ -0,0 +1,152 @@ +$RDFILE 1 +$DATM 08/08/24 14:15 +$MFMT +$RXN V3000 + + -INDIGO- 0808241526 + +M V30 COUNTS 2 2 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 17 17 0 0 0 +M V30 BEGIN ATOM +M V30 1 O 7.07641 -14.1182 0.0 0 +M V30 2 C 10.1353 -15.2316 0.0 0 CFG=2 +M V30 3 C 8.40324 -16.2316 0.0 0 CFG=1 +M V30 4 C 8.40324 -15.2316 0.0 0 +M V30 5 H 8.06122 -17.1713 0.0 0 +M V30 6 O 7.41843 -16.0579 0.0 0 +M V30 7 O 9.91205 -17.4976 0.0 0 +M V30 8 O 9.26927 -14.7316 0.0 0 +M V30 9 H 11.1201 -16.0579 0.0 0 +M V30 10 O 10.4773 -14.2919 0.0 0 +M V30 11 O 10.4773 -17.1713 0.0 0 +M V30 12 H 7.41843 -15.4052 0.0 0 +M V30 13 C 8.06122 -14.2919 0.0 0 +M V30 14 H 11.1201 -15.4052 0.0 0 +M V30 15 C 10.1353 -16.2316 0.0 0 CFG=1 +M V30 16 C 9.26927 -16.7316 0.0 0 +M V30 17 H 8.62648 -17.4976 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 +M V30 7 1 3 6 CFG=3 +M V30 8 1 7 16 +M V30 9 1 17 16 +M V30 10 1 15 9 +M V30 11 1 2 10 CFG=3 +M V30 12 1 15 11 CFG=1 +M V30 13 1 4 12 +M V30 14 1 4 13 +M V30 15 1 2 14 +M V30 16 1 15 16 +M V30 17 1 13 1 +M V30 END BOND +M V30 BEGIN COLLECTION +M V30 MDLV30/STEABS ATOMS=(3 2 3 15) +M V30 END COLLECTION +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 17 18 1 0 0 +M V30 BEGIN ATOM +M V30 1 Si 16.3701 -15.5579 0.0 0 +M V30 2 C 16.3701 -16.5579 0.0 0 +M V30 3 C 16.3701 -14.5579 0.0 0 +M V30 4 C 15.5041 -17.0579 0.0 0 +M V30 5 C 17.2361 -17.0579 0.0 0 +M V30 6 C 15.3701 -15.5579 0.0 0 +M V30 7 C 14.8701 -14.6919 0.0 0 +M V30 8 C 13.8701 -14.6919 0.0 0 +M V30 9 C 14.8701 -16.424 0.0 0 +M V30 10 C 13.8701 -16.424 0.0 0 +M V30 11 C 13.3701 -15.5579 0.0 0 +M V30 12 C 17.3701 -15.5579 0.0 0 +M V30 13 C 17.8701 -16.424 0.0 0 +M V30 14 C 18.8701 -16.424 0.0 0 +M V30 15 C 17.8701 -14.6919 0.0 0 +M V30 16 C 18.8701 -14.6919 0.0 0 +M V30 17 C 19.3701 -15.5579 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 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 23.2451 -15.1919 0.0 0 +M V30 2 N 23.7451 -16.0579 0.0 0 +M V30 3 C 23.2451 -16.924 0.0 0 +M V30 4 P 24.7451 -16.0579 0.0 0 +M V30 5 O 24.7451 -17.0579 0.0 0 +M V30 6 N 24.7451 -15.0579 0.0 0 +M V30 7 C 25.6111 -14.5579 0.0 0 +M V30 8 C 23.8791 -14.5579 0.0 0 +M V30 9 N 25.7451 -16.0579 0.0 0 +M V30 10 C 26.2451 -15.1919 0.0 0 +M V30 11 C 26.2451 -16.924 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 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 29.3611 -14.8079 0.0 0 +M V30 2 C 28.4951 -16.3079 0.0 0 +M V30 3 C 28.4951 -15.3079 0.0 0 +M V30 4 C 29.3611 -16.8079 0.0 0 +M V30 5 C 30.2271 -15.3079 0.0 0 +M V30 6 C 30.2271 -16.3079 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 diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-3x1-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-3x1-expected.rdf new file mode 100644 index 0000000000..2111655898 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-3x1-expected.rdf @@ -0,0 +1,78 @@ +$RDFILE 1 +$DATM 11/05/24 14:27 +$RFMT +$RXN V3000 + + -INDIGO- 1105241427 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 5 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 8.77275 -4.48619 0.0 0 +M V30 2 C 9.63875 -4.98619 0.0 0 +M V30 3 C 10.5047 -4.48619 0.0 0 +M V30 4 C 11.3708 -4.98619 0.0 0 +M V30 5 C 12.2368 -4.48619 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 2 3 4 +M V30 4 2 4 5 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 9.69515 -7.14249 0.0 0 +M V30 2 C 10.0044 -8.08879 0.0 0 +M V30 3 C 11.3144 -7.14249 0.0 0 +M V30 4 C 11.0052 -8.08879 0.0 0 +M V30 5 C 10.5048 -6.54869 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 3 5 +M V30 2 2 4 3 +M V30 3 1 2 4 +M V30 4 2 1 2 +M V30 5 1 5 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 10.5085 -11.6513 0.0 0 +M V30 2 C 9.63965 -11.1563 0.0 0 +M V30 3 C 11.3699 -11.1518 0.0 0 +M V30 4 C 10.5064 -9.65129 0.0 0 +M V30 5 C 11.3699 -10.1508 0.0 0 +M V30 6 C 9.63965 -10.1513 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 5 4 +M V30 2 2 3 5 +M V30 3 1 1 3 +M V30 4 2 2 1 +M V30 5 1 6 2 +M V30 6 2 4 6 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 20.7098 -7.26125 0.0 0 +M V30 2 C 21.2103 -8.12624 0.0 0 +M V30 3 C 20.2091 -8.12624 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 3 +M V30 2 1 2 1 +M V30 3 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-3x1.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-3x1.rdf new file mode 100644 index 0000000000..41c918aba2 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-3x1.rdf @@ -0,0 +1,78 @@ +$RDFILE 1 +$DATM 10/30/24 17:58 +$RFMT +$RXN V3000 + + -INDIGO- 1030241758 + +M V30 COUNTS 3 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 5 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 4.7364 -4.53954 0.0 0 +M V30 2 C 5.6024 -5.03954 0.0 0 +M V30 3 C 6.4684 -4.53954 0.0 0 +M V30 4 C 7.3345 -5.03954 0.0 0 +M V30 5 C 8.2005 -4.53954 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 2 3 4 +M V30 4 2 4 5 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 5.65881 -7.19584 0.0 0 +M V30 2 C 5.9681 -8.14214 0.0 0 +M V30 3 C 7.2781 -7.19584 0.0 0 +M V30 4 C 6.9689 -8.14214 0.0 0 +M V30 5 C 6.4685 -6.60204 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 3 5 +M V30 2 2 4 3 +M V30 3 1 2 4 +M V30 4 2 1 2 +M V30 5 1 5 1 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 6.4722 -11.7047 0.0 0 +M V30 2 C 5.60329 -11.2097 0.0 0 +M V30 3 C 7.33362 -11.2052 0.0 0 +M V30 4 C 6.4701 -9.70464 0.0 0 +M V30 5 C 7.33362 -10.2042 0.0 0 +M V30 6 C 5.60329 -10.2047 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 5 4 +M V30 2 2 3 5 +M V30 3 1 1 3 +M V30 4 2 2 1 +M V30 5 1 6 2 +M V30 6 2 4 6 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 16.6734 -7.3146 0.0 0 +M V30 2 C 17.1739 -8.1796 0.0 0 +M V30 3 C 16.1727 -8.1796 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 3 +M V30 2 1 2 1 +M V30 3 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-3x3-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-3x3-expected.rdf new file mode 100644 index 0000000000..e1e4033126 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-3x3-expected.rdf @@ -0,0 +1,247 @@ +$RDFILE 1 +$DATM 11/05/24 14:27 +$RFMT +$RXN V3000 + + -INDIGO- 1105241427 + +M V30 COUNTS 5 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 14.8384 -7.33267 0.0 0 +M V30 2 C 15.8384 -7.33187 0.0 0 +M V30 3 C 16.3378 -6.46547 0.0 0 +M V30 4 N 16.3392 -8.19747 0.0 0 +M V30 5 C 17.3395 -8.19668 0.0 0 +M V30 6 N 17.9262 -7.38707 0.0 0 +M V30 7 C 18.8776 -7.69547 0.0 0 +M V30 8 C 19.7432 -7.19488 0.0 0 +M V30 9 C 20.6096 -7.69407 0.0 0 +M V30 10 C 20.6104 -8.69398 0.0 0 +M V30 11 C 19.7448 -9.19467 0.0 0 +M V30 12 C 18.8784 -8.69538 0.0 0 +M V30 13 O 17.9274 -9.00537 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 28.1498 -10.3373 0.0 0 +M V30 2 C 29.0172 -9.8397 0.0 0 +M V30 3 C 29.8818 -10.3421 0.0 0 +M V30 4 N 29.02 -8.83969 0.0 0 +M V30 5 C 28.1554 -8.33728 0.0 0 +M V30 6 C 27.288 -8.83489 0.0 0 +M V30 7 O 27.2852 -9.8349 0.0 0 +M V30 8 C 26.4233 -8.33248 0.0 0 +M V30 9 O 25.5557 -8.83009 0.0 0 +M V30 10 C 24.6914 -8.32768 0.0 0 +M V30 11 C 24.694 -7.32777 0.0 0 +M V30 12 C 23.8294 -6.82536 0.0 0 +M V30 13 C 22.962 -7.32297 0.0 0 +M V30 14 C 22.0973 -6.82056 0.0 0 +M V30 15 C 22.1001 -5.82045 0.0 0 +M V30 16 N 21.2354 -5.31804 0.0 0 +M V30 17 O 22.9676 -5.32284 0.0 0 +M V30 18 C 22.9594 -8.32288 0.0 0 +M V30 19 C 23.8238 -8.82529 0.0 0 +M V30 20 C 29.8876 -8.34208 0.0 0 +M V30 21 N 30.7998 -8.75169 0.0 0 +M V30 22 C 31.4711 -8.01028 0.0 0 +M V30 23 C 32.4709 -8.01288 0.0 0 +M V30 24 C 32.9735 -7.14857 0.0 0 +M V30 25 C 32.4759 -6.28086 0.0 0 +M V30 26 C 31.4759 -6.27825 0.0 0 +M V30 27 C 30.9734 -7.14296 0.0 0 +M V30 28 O 29.9946 -7.34797 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 BEGIN CTAB +M V30 COUNTS 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -0.866257 -1.49349 0.0 0 +M V30 2 C -0.866257 -5.02561 0.0 0 +M V30 3 C 0.984552 -1.8199 0.0 0 +M V30 4 C -2.07436 -2.9332 0.0 0 +M V30 5 C -1.43156 -4.69921 0.0 0 +M V30 6 C 0.419349 -1.49349 0.0 0 +M V30 7 C -0.223454 -2.2595 0.0 0 +M V30 8 C -0.223454 -4.25951 0.0 0 +M V30 9 C 0.419349 -5.02561 0.0 0 +M V30 10 C 1.62736 -3.5859 0.0 0 +M V30 11 C 1.62736 -2.9332 0.0 0 +M V30 12 C 0.64255 -2.7595 0.0 0 +M V30 13 C -1.08956 -3.7595 0.0 0 +M V30 14 C -2.07436 -3.5859 0.0 0 +M V30 15 C -1.08956 -2.7595 0.0 0 +M V30 16 C -1.43156 -1.8199 0.0 0 +M V30 17 C 0.984552 -4.69921 0.0 0 +M V30 18 C 0.64255 -3.7595 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 -1.08955 -9.5881 0.0 0 +M V30 2 N -0.223455 -9.0881 0.0 0 +M V30 3 C 0.642542 -9.5881 0.0 0 +M V30 4 P -0.223455 -8.08811 0.0 0 +M V30 5 N -1.08955 -7.58811 0.0 0 +M V30 6 C -1.95554 -8.08811 0.0 0 +M V30 7 C -1.08955 -6.58811 0.0 0 +M V30 8 N 0.642542 -7.58811 0.0 0 +M V30 9 C 1.50854 -8.08811 0.0 0 +M V30 10 C 0.642542 -6.58811 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 17 18 1 0 0 +M V30 BEGIN ATOM +M V30 1 Si -0.223509 -12.1506 0.0 0 +M V30 2 C -0.223509 -13.1506 0.0 0 +M V30 3 C -0.223509 -11.1506 0.0 0 +M V30 4 C -1.0895 -13.6506 0.0 0 +M V30 5 C 0.642487 -13.6506 0.0 0 +M V30 6 C -1.2235 -12.1506 0.0 0 +M V30 7 C -1.7235 -11.2846 0.0 0 +M V30 8 C -2.72348 -11.2846 0.0 0 +M V30 9 C -1.7235 -13.0167 0.0 0 +M V30 10 C -2.72348 -13.0167 0.0 0 +M V30 11 C -3.22348 -12.1506 0.0 0 +M V30 12 C 0.776486 -12.1506 0.0 0 +M V30 13 C 1.27648 -13.0167 0.0 0 +M V30 14 C 2.27648 -13.0167 0.0 0 +M V30 15 C 1.27648 -11.2846 0.0 0 +M V30 16 C 2.27648 -11.2846 0.0 0 +M V30 17 C 2.77647 -12.1506 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 REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 14.2134 -8.57906 0.0 0 +M V30 2 C 13.347 -8.07967 0.0 0 +M V30 3 C 13.3462 -7.07969 0.0 0 +M V30 4 N 12.4814 -8.58045 0.0 0 +M V30 5 C 11.6151 -8.08107 0.0 0 +M V30 6 S 10.7487 -7.58168 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 PRODUCT +M END diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-3x3.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-3x3.rdf new file mode 100644 index 0000000000..23a90ad4fd --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reaction-3x3.rdf @@ -0,0 +1,245 @@ +$RDFILE +$RXN V3000 + + -INDIGO- 0911242027 + +M V30 COUNTS 3 3 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 18 18 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 7.7981 -41.1703 0.0 0 +M V30 2 C 7.7981 -44.7024 0.0 0 +M V30 3 C 9.6489 -41.4967 0.0 0 +M V30 4 C 6.59 -42.61 0.0 0 +M V30 5 C 7.2328 -44.376 0.0 0 +M V30 6 C 9.0837 -41.1703 0.0 0 +M V30 7 C 8.4409 -41.9363 0.0 0 +M V30 8 C 8.4409 -43.9363 0.0 0 +M V30 9 C 9.0837 -44.7024 0.0 0 +M V30 10 C 10.2917 -43.2627 0.0 0 +M V30 11 C 10.2917 -42.61 0.0 0 +M V30 12 C 9.3069 -42.4363 0.0 0 +M V30 13 C 7.5748 -43.4363 0.0 0 +M V30 14 C 6.59 -43.2627 0.0 0 +M V30 15 C 7.5748 -42.4363 0.0 0 +M V30 16 C 7.2328 -41.4967 0.0 0 +M V30 17 C 9.6489 -44.376 0.0 0 +M V30 18 C 9.3069 -43.4363 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 7 15 +M V30 2 1 15 13 +M V30 3 1 13 8 +M V30 4 1 8 18 +M V30 5 1 18 12 +M V30 6 1 12 7 +M V30 7 1 1 7 +M V30 8 1 8 2 +M V30 9 1 12 3 +M V30 10 1 15 4 +M V30 11 1 5 13 +M V30 12 1 6 7 +M V30 13 1 8 9 +M V30 14 1 10 18 +M V30 15 1 11 12 +M V30 16 1 13 14 +M V30 17 1 15 16 +M V30 18 1 17 18 +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 1.62578 -44.6492 0.0 0 +M V30 2 N 2.49188 -44.1492 0.0 0 +M V30 3 C 3.35788 -44.6492 0.0 0 +M V30 4 P 2.49188 -43.1492 0.0 0 +M V30 5 N 1.62578 -42.6492 0.0 0 +M V30 6 C 0.759782 -43.1492 0.0 0 +M V30 7 C 1.62578 -41.6492 0.0 0 +M V30 8 N 3.35788 -42.6492 0.0 0 +M V30 9 C 4.22388 -43.1492 0.0 0 +M V30 10 C 3.35788 -41.6492 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 17 18 1 0 0 +M V30 BEGIN ATOM +M V30 1 Si -6.45698 -42.83 0.0 0 +M V30 2 C -6.45698 -43.83 0.0 0 +M V30 3 C -6.45698 -41.83 0.0 0 +M V30 4 C -7.32298 -44.33 0.0 0 +M V30 5 C -5.59098 -44.33 0.0 0 +M V30 6 C -7.45698 -42.83 0.0 0 +M V30 7 C -7.95698 -41.964 0.0 0 +M V30 8 C -8.95697 -41.964 0.0 0 +M V30 9 C -7.95698 -43.6961 0.0 0 +M V30 10 C -8.95697 -43.6961 0.0 0 +M V30 11 C -9.45697 -42.83 0.0 0 +M V30 12 C -5.45698 -42.83 0.0 0 +M V30 13 C -4.95698 -43.6961 0.0 0 +M V30 14 C -3.95698 -43.6961 0.0 0 +M V30 15 C -4.95698 -41.964 0.0 0 +M V30 16 C -3.95698 -41.964 0.0 0 +M V30 17 C -3.45698 -42.83 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 REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 6 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 19.9766 -43.3742 0.0 0 +M V30 2 C 19.1102 -42.8748 0.0 0 +M V30 3 C 19.1094 -41.8748 0.0 0 +M V30 4 N 18.2445 -43.3756 0.0 0 +M V30 5 C 17.3782 -42.8762 0.0 0 +M V30 6 S 16.5118 -42.3768 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 BEGIN CTAB +M V30 COUNTS 13 14 0 0 0 +M V30 BEGIN ATOM +M V30 1 C 23.7425 -42.3709 0.0 0 +M V30 2 C 24.7425 -42.3701 0.0 0 +M V30 3 C 25.2419 -41.5037 0.0 0 +M V30 4 N 25.2433 -43.2357 0.0 0 +M V30 5 C 26.2436 -43.2349 0.0 0 +M V30 6 N 26.8303 -42.4253 0.0 0 +M V30 7 C 27.7817 -42.7337 0.0 0 +M V30 8 C 28.6473 -42.2331 0.0 0 +M V30 9 C 29.5137 -42.7323 0.0 0 +M V30 10 C 29.5145 -43.7322 0.0 0 +M V30 11 C 28.6489 -44.2329 0.0 0 +M V30 12 C 27.7825 -43.7336 0.0 0 +M V30 13 O 26.8315 -44.0436 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 38.2798 -45.0792 0.0 0 +M V30 2 C 39.1472 -44.5816 0.0 0 +M V30 3 C 40.0118 -45.084 0.0 0 +M V30 4 N 39.15 -43.5816 0.0 0 +M V30 5 C 38.2854 -43.0792 0.0 0 +M V30 6 C 37.418 -43.5768 0.0 0 +M V30 7 O 37.4152 -44.5768 0.0 0 +M V30 8 C 36.5533 -43.0744 0.0 0 +M V30 9 O 35.6857 -43.572 0.0 0 +M V30 10 C 34.8214 -43.0696 0.0 0 +M V30 11 C 34.824 -42.0697 0.0 0 +M V30 12 C 33.9594 -41.5673 0.0 0 +M V30 13 C 33.092 -42.0649 0.0 0 +M V30 14 C 32.2274 -41.5625 0.0 0 +M V30 15 C 32.2302 -40.5624 0.0 0 +M V30 16 N 31.3655 -40.06 0.0 0 +M V30 17 O 33.0976 -40.0648 0.0 0 +M V30 18 C 33.0894 -43.0648 0.0 0 +M V30 19 C 33.9538 -43.5672 0.0 0 +M V30 20 C 40.0176 -43.084 0.0 0 +M V30 21 N 40.9297 -43.4936 0.0 0 +M V30 22 C 41.601 -42.7522 0.0 0 +M V30 23 C 42.6008 -42.7548 0.0 0 +M V30 24 C 43.1034 -41.8905 0.0 0 +M V30 25 C 42.6058 -41.0228 0.0 0 +M V30 26 C 41.6058 -41.0202 0.0 0 +M V30 27 C 41.1033 -41.8849 0.0 0 +M V30 28 O 40.1246 -42.0899 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 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 + diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reactions-4.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reactions-4.rdf new file mode 100644 index 0000000000..1e2ff356e8 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/rdf-rxn-v3000-single-reactions-4.rdf @@ -0,0 +1,204 @@ +$RDFILE 1 +$DATM +$RFMT +$RXN V3000 + + -INDIGO- 0925241759 + +M V30 COUNTS 1 1 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 3 3 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -85.5627 9.89823 0.0 0 +M V30 2 C -84.5614 9.89823 0.0 0 +M V30 3 C -85.062 10.7631 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 3 +M V30 3 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 4 4 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -80.2771 9.63873 0.0 0 +M V30 2 C -80.2808 10.6338 0.0 0 +M V30 3 C -81.289 9.65163 0.0 0 +M V30 4 C -81.2915 10.6338 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 2 +M V30 2 1 2 4 +M V30 3 1 4 3 +M V30 4 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 0925241800 + +M V30 COUNTS 2 2 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -88.1262 15.6454 0.0 0 +M V30 2 C -88.9922 14.1454 0.0 0 +M V30 3 C -88.9922 15.1454 0.0 0 +M V30 4 C -88.1262 13.6454 0.0 0 +M V30 5 C -87.2602 15.1454 0.0 0 +M V30 6 C -87.2602 14.1454 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -83.9511 15.4148 0.0 0 +M V30 2 C -84.4511 13.8759 0.0 0 +M V30 3 C -84.7602 14.827 0.0 0 +M V30 4 C -83.4511 13.8759 0.0 0 +M V30 5 C -83.1421 14.827 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -78.2761 15.6454 0.0 0 +M V30 2 C -79.1421 15.1454 0.0 0 +M V30 3 C -79.1421 14.1454 0.0 0 +M V30 4 C -78.2761 13.6454 0.0 0 +M V30 5 C -77.4101 14.1454 0.0 0 +M V30 6 C -77.4101 15.1454 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 6 1 +M V30 2 1 1 2 +M V30 3 1 2 3 +M V30 4 1 3 4 +M V30 5 1 4 5 +M V30 6 1 5 6 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -74.1011 15.4148 0.0 0 +M V30 2 C -74.9101 14.827 0.0 0 +M V30 3 C -74.6011 13.8759 0.0 0 +M V30 4 C -73.6011 13.8759 0.0 0 +M V30 5 C -73.292 14.827 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 1 5 4 +M V30 3 1 4 3 +M V30 4 1 3 2 +M V30 5 1 2 1 +M V30 END BOND +M V30 END CTAB +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 0925241800 + +M V30 COUNTS 1 0 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 7 7 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -82.9077 13.3612 0.0 0 +M V30 2 C -83.6916 12.7436 0.0 0 +M V30 3 C -84.6646 12.9661 0.0 0 +M V30 4 C -85.0987 13.8619 0.0 0 +M V30 5 C -82.9132 14.3684 0.0 0 +M V30 6 C -84.6653 14.7691 0.0 0 +M V30 7 C -83.6916 14.9916 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 2 1 +M V30 2 1 1 5 +M V30 3 1 5 7 +M V30 4 1 7 6 +M V30 5 1 6 4 +M V30 6 1 4 3 +M V30 7 1 3 2 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 END PRODUCT +M END +$RFMT +$RXN V3000 + + -INDIGO- 0925241802 + +M V30 COUNTS 2 0 +M V30 BEGIN REACTANT +M V30 BEGIN CTAB +M V30 COUNTS 6 6 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -85.0483 10.4093 0.0 0 +M V30 2 C -85.9144 8.90926 0.0 0 +M V30 3 C -85.9144 9.90926 0.0 0 +M V30 4 C -85.0483 8.40926 0.0 0 +M V30 5 C -84.1823 9.90926 0.0 0 +M V30 6 C -84.1823 8.90926 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 2 3 1 +M V30 2 1 1 5 +M V30 3 2 5 6 +M V30 4 1 6 4 +M V30 5 2 4 2 +M V30 6 1 2 3 +M V30 END BOND +M V30 END CTAB +M V30 BEGIN CTAB +M V30 COUNTS 5 5 0 0 0 +M V30 BEGIN ATOM +M V30 1 C -80.8733 10.1787 0.0 0 +M V30 2 C -81.3733 8.63984 0.0 0 +M V30 3 C -81.6823 9.5909 0.0 0 +M V30 4 C -80.3733 8.63984 0.0 0 +M V30 5 C -80.0643 9.5909 0.0 0 +M V30 END ATOM +M V30 BEGIN BOND +M V30 1 1 1 5 +M V30 2 2 5 4 +M V30 3 1 4 2 +M V30 4 2 2 3 +M V30 5 1 3 1 +M V30 END BOND +M V30 END CTAB +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 END PRODUCT +M END + diff --git a/ketcher-autotests/tests/test-data/RDF-V3000/single-arrow-expected.rdf b/ketcher-autotests/tests/test-data/RDF-V3000/single-arrow-expected.rdf new file mode 100644 index 0000000000..f374a702b6 --- /dev/null +++ b/ketcher-autotests/tests/test-data/RDF-V3000/single-arrow-expected.rdf @@ -0,0 +1,13 @@ +$RDFILE 1 +$DATM 11/05/24 08:56 +$RFMT +$RXN V3000 + + -INDIGO- 1105240856 + +M V30 COUNTS 0 0 +M V30 BEGIN REACTANT +M V30 END REACTANT +M V30 BEGIN PRODUCT +M V30 END PRODUCT +M END diff --git a/ketcher-autotests/tests/utils/files/receiveFileComparisonData.ts b/ketcher-autotests/tests/utils/files/receiveFileComparisonData.ts index e88dd0d127..76f097b2c0 100644 --- a/ketcher-autotests/tests/utils/files/receiveFileComparisonData.ts +++ b/ketcher-autotests/tests/utils/files/receiveFileComparisonData.ts @@ -6,6 +6,7 @@ import { getCdxml, getKet, getMolfile, + getRdf, getSmarts, } from '@utils/formats'; @@ -84,6 +85,39 @@ export async function verifyMolfile( expect(molFile).toEqual(molFileExpected); } +export async function verifyRdfFile( + page: Page, + format: 'v2000' | 'v3000', + filename: string, + expectedFilename: string, + metaDataIndexes: number[] = [], +) { + const expectedFile = await getRdf(page, format); + await saveToFile(filename, expectedFile); + + const { fileExpected: rdfFileExpected, file: rdfFile } = + await receiveFileComparisonData({ + page, + expectedFileName: expectedFilename, + fileFormat: format, + metaDataIndexes, + }); + + const filterLines = (lines: string[], indexes: number[]) => { + if (indexes.length === 0) { + return lines.filter( + (line) => !line.includes('-INDIGO-') && !line.includes('$DATM'), + ); + } + return filterByIndexes(lines, indexes); + }; + + const filteredRdfFile = filterLines(rdfFile, metaDataIndexes); + const filteredRdfFileExpected = filterLines(rdfFileExpected, metaDataIndexes); + + expect(filteredRdfFile).toEqual(filteredRdfFileExpected); +} + const GetFileMethod: Record = { mol: 'getMolfile', rxn: 'getRxn', @@ -101,6 +135,7 @@ const GetFileMethod: Record = { fasta: 'getFasta', seq: 'getSequence', idt: 'getIdt', + rdf: 'getRdf', } as const; type KetcherApiFunction = (format?: string) => Promise; diff --git a/ketcher-autotests/tests/utils/formats/formats.ts b/ketcher-autotests/tests/utils/formats/formats.ts index c669988b7a..6a18f423c1 100644 --- a/ketcher-autotests/tests/utils/formats/formats.ts +++ b/ketcher-autotests/tests/utils/formats/formats.ts @@ -76,6 +76,16 @@ export async function getRxn( ); } +export async function getRdf( + page: Page, + fileFormat?: MolfileFormat, +): Promise { + return await page.evaluate( + (fileFormat) => window.ketcher.getRdf(fileFormat), + fileFormat, + ); +} + export async function getSmarts(page: Page): Promise { return await page.evaluate(() => window.ketcher.getSmarts()); }